!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : LennardJones612_UniversalShifted__MO_959249795837_002 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U V W Xe Y Yb Zn Zr random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ac | a0 = 5.91361904144 | (Configuration in file "config-Ac.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ac 1 -3.481409278707280e+00 -3.481409278697020e+00 1.02598e-11 3.46456e-11 2 -4.714882940709553e+00 -4.714882940718499e+00 8.94573e-12 1.35714e-11 3 -7.500189568037754e+00 -7.500189568032836e+00 4.91873e-12 6.04174e-11 ----------------------------------------------------------------------------------------------------- 2 Ac 1 -5.237838069164756e+00 -5.237838069156667e+00 8.08864e-12 1.49258e-11 2 1.299842722637262e+01 1.299842722637202e+01 5.95080e-13 1.68736e-11 3 -1.006342144317516e+00 -1.006342144310015e+00 7.50067e-12 1.79068e-11 ----------------------------------------------------------------------------------------------------- 3 Ac 1 8.143435015379751e+00 8.143435015383092e+00 3.34133e-12 2.29186e-11 2 -1.141479450982647e+01 -1.141479450982232e+01 4.14779e-12 1.05267e-11 3 1.685370916842261e-01 1.685370916851649e-01 9.38749e-13 1.90343e-11 ----------------------------------------------------------------------------------------------------- 4 Ac 1 -3.320815515667986e+00 -3.320815515668672e+00 6.86118e-13 4.65574e-11 2 7.061240204525201e+00 7.061240204525319e+00 1.18128e-13 5.38538e-11 3 3.006839655307862e+00 3.006839655301391e+00 6.47038e-12 8.72946e-12 ----------------------------------------------------------------------------------------------------- 5 Ac 1 5.058420151291027e+00 5.058420151294411e+00 3.38396e-12 1.82352e-11 2 -6.768935915176534e+00 -6.768935915178552e+00 2.01883e-12 1.72360e-11 3 1.188595891349130e+00 1.188595891353838e+00 4.70757e-12 6.28482e-11 ----------------------------------------------------------------------------------------------------- 6 Ac 1 1.235315796684650e+00 1.235315796684181e+00 4.69180e-13 2.54003e-11 2 7.000293227200777e+00 7.000293227202096e+00 1.31983e-12 2.14797e-11 3 -4.460800026811487e+00 -4.460800026819522e+00 8.03535e-12 1.85736e-11 ----------------------------------------------------------------------------------------------------- 7 Ac 1 8.017588082841762e+00 8.017588082841856e+00 9.41469e-14 5.76137e-09 * 2 -2.885202790282863e+01 -2.885202790282714e+01 1.48859e-12 2.99174e-11 3 -2.340631527574709e+01 -2.340631527575255e+01 5.45342e-12 5.07185e-11 ----------------------------------------------------------------------------------------------------- 8 Ac 1 -1.637146194032362e+01 -1.637146194032621e+01 2.58993e-12 2.81126e-11 2 -8.288128429767793e+00 -8.288128429767090e+00 7.03437e-13 7.63123e-12 3 -4.785717511518362e+00 -4.785717511508243e+00 1.01190e-11 1.01723e-11 ----------------------------------------------------------------------------------------------------- 9 Ac 1 6.665223344575731e-01 6.665223344541219e-01 3.45124e-12 2.27226e-11 2 -6.587347266575581e+00 -6.587347266590012e+00 1.44311e-11 5.01222e-10 * 3 -4.813630202980660e+00 -4.813630202976932e+00 3.72768e-12 2.03615e-11 ----------------------------------------------------------------------------------------------------- 10 Ac 1 -7.176803880942620e+00 -7.176803880946433e+00 3.81295e-12 5.63665e-11 2 4.916179249170232e+00 4.916179249165350e+00 4.88143e-12 2.85851e-11 3 -1.124929754074469e+01 -1.124929754076169e+01 1.70015e-11 2.53486e-12 ----------------------------------------------------------------------------------------------------- 11 Ac 1 4.356648054547332e+00 4.356648054539593e+00 7.73870e-12 3.65024e-11 2 -6.945200560916510e+00 -6.945200560923222e+00 6.71196e-12 3.44276e-11 3 -2.738596879326615e+00 -2.738596879310563e+00 1.60520e-11 2.58780e-11 ----------------------------------------------------------------------------------------------------- 12 Ac 1 -1.635026113107055e+00 -1.635026113106489e+00 5.65548e-13 8.33289e-12 2 8.946935725839026e+00 8.946935725838193e+00 8.33111e-13 2.09202e-11 3 3.976150369527820e+00 3.976150369533432e+00 5.61284e-12 4.42308e-11 ----------------------------------------------------------------------------------------------------- 13 Ac 1 -1.262826146793959e+01 -1.262826146794356e+01 3.96660e-12 3.91207e-11 2 -1.474586047906981e+01 -1.474586047905989e+01 9.92273e-12 3.91669e-11 3 -2.722096353386546e+01 -2.722096353387733e+01 1.18696e-11 2.54339e-11 ----------------------------------------------------------------------------------------------------- 14 Ac 1 1.936931223735262e+00 1.936931223742921e+00 7.65898e-12 7.61715e-11 2 4.750857590074252e+00 4.750857590074503e+00 2.51354e-13 3.01732e-11 3 -1.608833493415233e+00 -1.608833493419584e+00 4.35119e-12 3.08256e-11 ----------------------------------------------------------------------------------------------------- 15 Ac 1 2.668265323966993e+01 2.668265323967124e+01 1.31095e-12 6.37961e-11 2 -9.407235424909967e+00 -9.407235424911899e+00 1.93268e-12 2.93543e-11 3 6.212781684664562e+00 6.212781684663891e+00 6.71463e-13 2.83373e-11 ----------------------------------------------------------------------------------------------------- 16 Ac 1 6.235646998242387e+00 6.235646998247565e+00 5.17808e-12 4.33698e-11 2 1.924891168950213e+01 1.924891168950479e+01 2.66098e-12 4.99938e-11 3 1.082227223438094e+01 1.082227223437490e+01 6.04672e-12 5.16511e-11 ----------------------------------------------------------------------------------------------------- 17 Ac 1 -6.996733481515225e+00 -6.996733481519215e+00 3.99059e-12 2.70752e-11 2 -8.747004886271638e+00 -8.747004886272482e+00 8.43769e-13 1.98206e-11 3 -9.433891854639912e+00 -9.433891854648607e+00 8.69527e-12 8.69456e-11 ----------------------------------------------------------------------------------------------------- 18 Ac 1 7.991507775109285e+00 7.991507775104125e+00 5.15943e-12 1.23922e-10 2 1.364457272577009e+01 1.364457272576218e+01 7.91367e-12 1.30861e-10 3 1.092357437909707e+01 1.092357437909167e+01 5.40545e-12 4.98215e-11 ----------------------------------------------------------------------------------------------------- 19 Ac 1 3.517108577583588e+00 3.517108577587833e+00 4.24549e-12 5.29949e-11 2 -5.102096315371356e+00 -5.102096315362141e+00 9.21485e-12 7.90159e-11 3 2.463744171157226e+00 2.463744171155868e+00 1.35758e-12 8.42459e-11 ----------------------------------------------------------------------------------------------------- 20 Ac 1 -5.413837097121695e-01 -5.413837097122343e-01 6.47260e-14 3.93537e-11 2 1.087769744935030e+01 1.087769744935043e+01 1.31450e-13 9.57563e-11 3 4.934863407562442e+00 4.934863407564123e+00 1.68132e-12 5.21947e-11 ----------------------------------------------------------------------------------------------------- 21 Ac 1 -1.735839012882390e+01 -1.735839012883699e+01 1.30953e-11 4.82601e-11 2 -6.244952723460035e+00 -6.244952723474787e+00 1.47526e-11 5.43512e-11 3 -9.685753097446851e-01 -9.685753097304323e-01 1.42528e-11 1.05446e-10 ----------------------------------------------------------------------------------------------------- 22 Ac 1 7.650559734083800e+00 7.650559734030995e+00 5.28058e-11 3.68692e-11 2 2.935175755546816e+01 2.935175755547325e+01 5.08749e-12 1.78275e-11 3 2.000971944050507e+01 2.000971944049956e+01 5.51026e-12 5.18305e-11 ----------------------------------------------------------------------------------------------------- 23 Ac 1 4.535968374019562e+00 4.535968374028630e+00 9.06830e-12 3.83942e-11 2 -2.513261124062564e+00 -2.513261124067941e+00 5.37703e-12 3.08407e-11 3 7.510320100945599e+00 7.510320100951303e+00 5.70388e-12 1.85674e-11 ----------------------------------------------------------------------------------------------------- 24 Ac 1 1.437289339056783e+00 1.437289339037526e+00 1.92573e-11 4.06630e-11 2 9.430833443582722e+00 9.430833443543765e+00 3.89573e-11 1.26665e-10 3 4.675946998202463e-01 4.675946998222048e-01 1.95843e-12 8.74414e-11 ----------------------------------------------------------------------------------------------------- 25 Ac 1 -9.842836589046630e+00 -9.842836589044012e+00 2.61835e-12 1.33699e-10 2 -1.046904499558329e+01 -1.046904499559654e+01 1.32552e-11 6.80291e-11 3 5.613252525947183e+00 5.613252525941667e+00 5.51559e-12 6.14238e-11 ----------------------------------------------------------------------------------------------------- 26 Ac 1 -4.548619509288558e+00 -4.548619509269693e+00 1.88658e-11 3.24158e-11 2 1.088068013636898e+01 1.088068013637712e+01 8.14282e-12 9.11520e-11 3 -1.189588721301778e+01 -1.189588721301828e+01 5.00933e-13 1.36746e-10 ----------------------------------------------------------------------------------------------------- 27 Ac 1 1.250844995209843e+01 1.250844995204302e+01 5.54028e-11 6.71623e-11 2 -3.111180202605778e+01 -3.111180202604916e+01 8.62244e-12 8.75957e-11 3 5.651013175609473e+00 5.651013175611697e+00 2.22489e-12 1.92832e-11 ----------------------------------------------------------------------------------------------------- 28 Ac 1 -1.999157327881354e+01 -1.999157327879333e+01 2.02149e-11 9.09921e-11 2 1.942763295952754e+01 1.942763295953053e+01 2.99138e-12 1.18160e-10 3 4.255871831788697e+00 4.255871831802479e+00 1.37819e-11 4.26095e-11 ----------------------------------------------------------------------------------------------------- 29 Ac 1 -8.620958017197625e+00 -8.620958017212912e+00 1.52873e-11 2.75726e-11 2 -9.586349547491455e+00 -9.586349547490450e+00 1.00542e-12 6.54801e-11 3 5.746948512898739e+00 5.746948512911715e+00 1.29754e-11 2.71472e-11 ----------------------------------------------------------------------------------------------------- 30 Ac 1 2.147734996122556e+00 2.147734996124143e+00 1.58673e-12 9.94054e-11 2 9.990204036162563e+00 9.990204036152576e+00 9.98668e-12 4.10232e-11 3 7.533417605223082e+00 7.533417605220921e+00 2.16183e-12 1.05589e-10 ----------------------------------------------------------------------------------------------------- 31 Ac 1 8.716085765077594e+00 8.716085765082902e+00 5.30775e-12 8.04334e-11 2 -8.174278008690870e+00 -8.174278008689466e+00 1.40332e-12 7.25926e-11 3 4.426282685399912e+00 4.426282685412740e+00 1.28280e-11 3.43965e-11 ----------------------------------------------------------------------------------------------------- 32 Ac 1 6.914245570249277e+00 6.914245570241919e+00 7.35856e-12 2.98233e-11 2 1.114697983785527e+01 1.114697983783122e+01 2.40501e-11 9.59961e-11 3 6.177261091297946e+00 6.177261091297988e+00 4.17444e-14 9.41389e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.47152e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ag | a0 = 3.98826503754 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 1.144031976080817e+00 1.144031976081946e+00 1.12954e-12 3.78941e-12 2 1.120191820253208e+00 1.120191820249642e+00 3.56626e-12 4.54814e-12 3 2.600549596675176e+00 2.600549596674065e+00 1.11067e-12 1.23168e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.501769440002008e+01 -4.501769440002604e+01 5.95435e-12 2.96367e-11 2 4.307549892063558e+01 4.307549892063674e+01 1.15818e-12 2.81517e-11 3 -1.072262052412245e+01 -1.072262052412340e+01 9.46798e-13 1.33085e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -4.723886930272223e+01 -4.723886930272433e+01 2.10321e-12 9.91918e-12 2 -2.966090109284290e+00 -2.966090109283195e+00 1.09557e-12 3.45830e-11 3 3.886216704242196e+01 3.886216704242235e+01 3.90799e-13 3.13491e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -2.560373404237723e+01 -2.560373404237762e+01 3.94351e-13 2.91998e-11 2 3.954383999337280e+01 3.954383999337771e+01 4.90985e-12 5.92948e-11 3 -9.738131953121147e+01 -9.738131953122137e+01 9.89075e-12 6.76152e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 7.673791144515302e+01 7.673791144515069e+01 2.33058e-12 3.16618e-11 2 -4.277551597886342e+01 -4.277551597886616e+01 2.74269e-12 8.27072e-12 3 -4.224521023866475e+01 -4.224521023866232e+01 2.43006e-12 3.73035e-12 ----------------------------------------------------------------------------------------------------- 6 Ag 1 1.702240408068994e+01 1.702240408068666e+01 3.28626e-12 1.91385e-11 2 -4.092418966188927e-01 -4.092418966245195e-01 5.62689e-12 7.45776e-12 3 -1.463795221665461e+01 -1.463795221665215e+01 2.46736e-12 1.93410e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 2.517231264707702e+01 2.517231264707511e+01 1.91491e-12 1.34683e-10 * 2 -3.038935068431570e+00 -3.038935068429428e+00 2.14140e-12 1.50489e-11 3 -1.241489060852512e+01 -1.241489060852163e+01 3.49232e-12 2.35865e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.367328723637421e+01 -1.367328723637585e+01 1.64491e-12 3.61045e-11 2 -5.801247894171540e+01 -5.801247894171551e+01 1.13687e-13 1.49285e-11 3 7.845660741732986e+01 7.845660741733126e+01 1.39266e-12 1.70388e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -2.913278920428067e+01 -2.913278920427384e+01 6.82476e-12 6.48370e-12 2 -5.131679134039333e+01 -5.131679134039740e+01 4.07141e-12 5.12586e-11 3 -5.006474358821483e+01 -5.006474358819494e+01 1.98881e-11 3.92788e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 1.843575999631454e+02 1.843575999631488e+02 3.32534e-12 7.04006e-11 2 3.279435775626069e+01 3.279435775625785e+01 2.84928e-12 2.96794e-11 3 -1.783102394672279e+02 -1.783102394672291e+02 1.25056e-12 2.00174e-10 * ----------------------------------------------------------------------------------------------------- 11 Ag 1 4.847264648902271e+01 4.847264648901441e+01 8.29914e-12 2.15223e-11 2 1.048508064079869e+01 1.048508064079567e+01 3.01270e-12 4.93294e-12 3 -4.778143486053251e+00 -4.778143486052581e+00 6.69687e-13 1.47162e-11 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.670315392991576e+02 -1.670315392991542e+02 3.38218e-12 4.71516e-11 2 2.069278492672401e+01 2.069278492672871e+01 4.70024e-12 2.69580e-11 3 2.162477805581229e+02 2.162477805581211e+02 1.73372e-12 2.65175e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -7.818244319663046e+00 -7.818244319661185e+00 1.86162e-12 4.85034e-11 2 6.326941678396802e+01 6.326941678396336e+01 4.66116e-12 4.02807e-11 3 -5.973397273697255e+01 -5.973397273697472e+01 2.17426e-12 1.16316e-11 ----------------------------------------------------------------------------------------------------- 14 Ag 1 -1.195211270442044e+00 -1.195211270441838e+00 2.06057e-13 1.07900e-11 2 2.120602970505490e+00 2.120602970503925e+00 1.56497e-12 9.81082e-12 3 -2.828323562383411e+00 -2.828323562379551e+00 3.85958e-12 1.97593e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 8.000903504470966e+00 8.000903504470777e+00 1.88294e-13 1.76232e-11 2 2.921328835557762e+00 2.921328835559209e+00 1.44729e-12 9.16156e-12 3 7.544723096092540e+00 7.544723096093388e+00 8.47322e-13 3.83249e-12 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.705112863420160e+01 1.705112863420434e+01 2.73204e-12 1.79270e-11 2 -3.279145275135006e+00 -3.279145275134932e+00 7.41629e-14 5.78915e-12 3 -1.675332974672058e+01 -1.675332974671984e+01 7.38964e-13 1.84635e-11 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.014408727166749e+01 -1.014408727166729e+01 1.98952e-13 4.24940e-11 2 -1.033744793306920e+02 -1.033744793307012e+02 9.19442e-12 2.71143e-11 3 6.606463985926639e+01 6.606463985926341e+01 2.98428e-12 2.17000e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 6.708134259010197e+01 6.708134259009957e+01 2.40163e-12 2.42721e-11 2 -1.159788346925941e+01 -1.159788346925900e+01 4.08562e-13 1.00560e-11 3 -1.620545588442170e+01 -1.620545588441807e+01 3.62377e-12 4.74643e-12 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -3.250058189522104e-01 -3.250058189544395e-01 2.22905e-12 6.28597e-12 2 2.120636359490181e+00 2.120636359489017e+00 1.16396e-12 2.54929e-11 3 -2.605603896789030e+00 -2.605603896792454e+00 3.42304e-12 3.99414e-12 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -1.886880306834369e+01 -1.886880306834444e+01 7.56728e-13 1.70957e-11 2 3.603037400155883e+00 3.603037400156553e+00 6.69687e-13 3.64042e-11 3 2.373407669556866e+01 2.373407669556665e+01 2.01084e-12 3.27951e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.181140002754537e+01 -1.181140002754393e+01 1.43174e-12 9.10738e-12 2 3.771900533746887e+00 3.771900533745862e+00 1.02496e-12 1.13265e-11 3 2.856580255453274e+01 2.856580255453478e+01 2.03570e-12 7.58860e-12 ----------------------------------------------------------------------------------------------------- 22 Ag 1 2.908297227274229e+01 2.908297227273771e+01 4.57234e-12 3.04325e-11 2 -4.725643499189295e+01 -4.725643499189207e+01 8.81073e-13 1.43885e-11 3 -4.799112064091555e+01 -4.799112064091788e+01 2.33058e-12 1.95044e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -1.816815030991974e+00 -1.816815030990524e+00 1.44929e-12 1.63105e-11 2 -6.446686272037450e-01 -6.446686272028488e-01 8.96172e-13 1.34660e-11 3 -7.429293450632627e-01 -7.429293450594455e-01 3.81717e-12 1.26230e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 -1.839658938695694e+01 -1.839658938696377e+01 6.83187e-12 1.09814e-11 2 -3.452331368373957e+01 -3.452331368373881e+01 7.53175e-13 9.70601e-12 3 3.726951048554448e+01 3.726951048554882e+01 4.34142e-12 2.44285e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -3.713532619509481e+01 -3.713532619509588e+01 1.06581e-12 2.08829e-11 2 4.841968925180542e+01 4.841968925179974e+01 5.67724e-12 6.72458e-11 3 3.656235573134003e+01 3.656235573133345e+01 6.57963e-12 4.25615e-12 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -2.052164137181612e+01 -2.052164137181509e+01 1.03384e-12 2.44782e-12 2 -2.154643484497972e+00 -2.154643484501895e+00 3.92220e-12 2.16973e-11 3 1.643075098359377e+01 1.643075098359256e+01 1.21148e-12 4.55813e-12 ----------------------------------------------------------------------------------------------------- 27 Ag 1 -1.628814896167891e+01 -1.628814896167869e+01 2.27374e-13 4.22169e-11 2 1.780331552772288e+01 1.780331552772509e+01 2.20268e-12 4.31903e-11 3 2.332876120604451e+01 2.332876120604282e+01 1.69464e-12 4.47002e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 3.202165691127893e+00 3.202165691128835e+00 9.41469e-13 7.47402e-12 2 -2.957896963680653e+00 -2.957896963681584e+00 9.31255e-13 8.54961e-12 3 -3.042352099142873e+00 -3.042352099144712e+00 1.83942e-12 9.39782e-12 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.022218522468061e+01 -2.022218522467824e+01 2.37321e-12 5.57421e-12 2 3.850034293117698e+01 3.850034293117746e+01 4.76064e-13 5.23812e-11 3 -5.271518212505845e+01 -5.271518212505063e+01 7.81597e-12 3.97335e-11 ----------------------------------------------------------------------------------------------------- 30 Ag 1 3.837150849229390e+00 3.837150849228530e+00 8.60645e-13 5.14691e-11 2 1.373021272202179e+01 1.373021272202452e+01 2.72316e-12 2.06679e-11 3 -1.956351917625842e+01 -1.956351917625542e+01 3.00560e-12 1.04770e-11 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.634075585747275e+01 1.634075585747519e+01 2.43716e-12 3.06066e-11 2 2.264107516007323e+01 2.264107516006635e+01 6.87805e-12 5.57705e-11 3 5.392423077011663e+01 5.392423077010614e+01 1.04876e-11 7.32925e-11 ----------------------------------------------------------------------------------------------------- 32 Ag 1 -5.261954567750633e+00 -5.261954567751595e+00 9.61897e-13 9.13669e-12 2 -2.305793372861326e+00 -2.305793372861370e+00 4.39648e-14 4.66205e-12 3 3.144952877750292e+00 3.144952877746436e+00 3.85558e-12 1.95215e-10 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.37495e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 3.32812595367 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -4.277595793602289e+00 -4.277595793603966e+00 1.67688e-12 8.28813e-11 2 -9.357761475201441e+00 -9.357761475208369e+00 6.92779e-12 1.44951e-11 3 -1.393671896519228e+01 -1.393671896519511e+01 2.83329e-12 6.26450e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.016996414470397e+02 -2.016996414470517e+02 1.19940e-11 1.17069e-10 2 -1.014305985641600e+02 -1.014305985641717e+02 1.17382e-11 1.04592e-11 3 -1.843281494276242e+02 -1.843281494276189e+02 5.34328e-12 1.18803e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -1.166348947741187e+02 -1.166348947741005e+02 1.82041e-11 1.77920e-10 2 -1.336233454608172e+02 -1.336233454608232e+02 5.99698e-12 2.31353e-11 3 6.562155309781562e+01 6.562155309781794e+01 2.31637e-12 1.27187e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 -2.256331903858730e+00 -2.256331903855723e+00 3.00693e-12 1.18501e-11 2 4.635650519688122e+01 4.635650519688577e+01 4.54747e-12 3.74598e-11 3 -3.808846784428225e+01 -3.808846784428373e+01 1.48503e-12 1.89715e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.147262386720718e+01 2.147262386720154e+01 5.64526e-12 4.85691e-11 2 -1.019726851974998e+02 -1.019726851974968e+02 3.02691e-12 1.11584e-10 3 -1.306576922844707e+02 -1.306576922844909e+02 2.01794e-11 5.23244e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.376405814680145e+01 1.376405814680905e+01 7.59925e-12 2.07692e-11 2 4.045767033995435e+00 4.045767033999790e+00 4.35474e-12 3.72617e-11 3 -1.698609201041348e+00 -1.698609201038718e+00 2.62990e-12 2.46636e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 3.394559424639289e+01 3.394559424640253e+01 9.63496e-12 7.35625e-11 2 -1.036957911029292e+01 -1.036957911030411e+01 1.11875e-11 3.58487e-11 3 3.116870277469255e+01 3.116870277468340e+01 9.14469e-12 4.26255e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 1.769385612439260e+02 1.769385612439303e+02 4.32010e-12 3.83125e-11 2 1.751960191210141e+02 1.751960191210310e+02 1.68541e-11 8.50946e-11 3 2.226212861392855e+02 2.226212861392909e+02 5.40012e-12 3.61524e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 -4.882432649389124e+02 -4.882432649389106e+02 1.81899e-12 1.43302e-10 2 6.181568660008084e+00 6.181568659998184e+00 9.90052e-12 2.16352e-10 3 -5.262537140311822e+02 -5.262537140312535e+02 7.12816e-11 1.58366e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 3.594917685474426e+01 3.594917685473167e+01 1.25908e-11 6.11514e-10 * 2 4.210740596100328e+01 4.210740596100980e+01 6.52278e-12 5.07399e-11 3 -3.381347645952556e+01 -3.381347645952506e+01 4.97380e-13 3.30402e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.786531816399448e+02 4.786531816399224e+02 2.23963e-11 3.33671e-11 2 -3.319408530498472e+01 -3.319408530501045e+01 2.57216e-11 1.25411e-10 3 5.232061793692925e+02 5.232061793694191e+02 1.26647e-10 1.84968e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -3.186215981373533e+01 -3.186215981372952e+01 5.81579e-12 6.85070e-11 2 4.439843343196264e+01 4.439843343196780e+01 5.15143e-12 5.08251e-11 3 4.369107460659612e+01 4.369107460660086e+01 4.73932e-12 7.42304e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 9.261177220072881e+01 9.261177220072717e+01 1.63425e-12 3.46603e-11 2 1.225793066178303e+02 1.225793066178436e+02 1.32871e-11 2.15579e-11 3 -2.479705057597866e+01 -2.479705057597422e+01 4.44444e-12 3.83267e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.077370273525119e+01 8.077370273524078e+01 1.04166e-11 7.91260e-11 2 -4.018914344721914e+00 -4.018914344723282e+00 1.36868e-12 9.14024e-12 3 -1.130639653444869e+02 -1.130639653445023e+02 1.53761e-11 4.31157e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.764552511114680e+01 2.764552511113281e+01 1.39870e-11 9.34470e-11 2 7.267759049682276e+01 7.267759049682560e+01 2.84217e-12 6.49393e-10 * 3 -5.922357800109734e+01 -5.922357800112008e+01 2.27445e-11 2.01794e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 -1.465041386853994e+02 -1.465041386853901e+02 9.23706e-12 4.53099e-10 * 2 1.155838968981897e+02 1.155838968982210e+02 3.13491e-11 5.23244e-11 3 -9.425183318054314e+01 -9.425183318052029e+01 2.28511e-11 7.18359e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 3.350038942669744e+00 3.350038942665043e+00 4.70157e-12 2.57021e-11 2 -6.229572323947053e+01 -6.229572323947519e+01 4.65405e-12 2.37961e-11 3 3.292647063673329e+01 3.292647063671791e+01 1.53833e-11 3.11999e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 6.814532627415761e+01 6.814532627419101e+01 3.33955e-11 1.50536e-10 2 -6.657459018040224e+01 -6.657459018040535e+01 3.11218e-12 2.65175e-11 3 -6.948305400105157e+01 -6.948305400104073e+01 1.08429e-11 6.36220e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 -1.443431774309448e+01 -1.443431774309228e+01 2.20268e-12 4.50271e-11 2 2.851274223399430e+00 2.851274223398398e+00 1.03206e-12 2.81153e-11 3 7.484500464583526e+00 7.484500464572958e+00 1.05684e-11 1.85532e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 -4.211015860059102e+01 -4.211015860061356e+01 2.25384e-11 4.64269e-11 2 7.689666715309500e+00 7.689666715302033e+00 7.46603e-12 3.30296e-11 3 4.851974069945020e+01 4.851974069946624e+01 1.60441e-11 7.01945e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.123473206133770e+02 -1.123473206133827e+02 5.74119e-12 1.88436e-11 2 -3.393548490294028e+02 -3.393548490294040e+02 1.25056e-12 1.71269e-10 3 -3.951915910265369e+02 -3.951915910265132e+02 2.37037e-11 5.27280e-10 * ----------------------------------------------------------------------------------------------------- 22 Al 1 -5.198224881034770e+00 -5.198224881040747e+00 5.97655e-12 1.80616e-10 2 -9.420550703822671e+01 -9.420550703823778e+01 1.10703e-11 7.86144e-11 3 7.483194263820607e+01 7.483194263820583e+01 2.41585e-13 1.13474e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.835382519836958e+01 2.835382519836471e+01 4.87432e-12 1.34186e-11 2 -2.890279115359687e+01 -2.890279115359100e+01 5.87264e-12 1.82503e-11 3 1.196450276055243e+00 1.196450276048430e+00 6.81322e-12 4.73122e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.967388924297832e+01 7.967388924297988e+01 1.56319e-12 3.15623e-11 2 3.697024415288914e+02 3.697024415288901e+02 1.30740e-12 1.31024e-10 3 3.666963797981555e+02 3.666963797978797e+02 2.75804e-10 1.13573e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -5.263131787055984e+01 -5.263131787059912e+01 3.92788e-11 5.59055e-11 2 1.987238664026183e+01 1.987238664027303e+01 1.11946e-11 5.02355e-09 * 3 2.274410654505845e+01 2.274410654504175e+01 1.66978e-11 5.37632e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.494190162072608e+02 -1.494190162072645e+02 3.72324e-12 1.06297e-10 2 1.654500046577054e+02 1.654500046577038e+02 1.56319e-12 2.73275e-10 3 -3.247967499613820e+02 -3.247967499613607e+02 2.13163e-11 4.77485e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 -3.276849429180048e+01 -3.276849429179812e+01 2.35900e-12 1.80890e-10 2 -1.463283480824928e+02 -1.463283480824737e+02 1.90710e-11 6.95763e-11 3 1.488195969087810e+02 1.488195969087647e+02 1.63141e-11 9.35358e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.198088180556022e+01 -9.198088180555700e+01 3.21165e-12 7.45217e-11 2 9.570416614526584e+00 9.570416614535027e+00 8.44302e-12 5.82929e-11 3 6.461326283660074e+01 6.461326283660968e+01 8.93863e-12 9.11768e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 2.197953894745129e+01 2.197953894744261e+01 8.67928e-12 3.19709e-11 2 -1.584651370743079e+02 -1.584651370743195e+02 1.15676e-11 1.03086e-10 3 7.502496270056932e+01 7.502496270057748e+01 8.15703e-12 1.71667e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 8.548926806776251e+01 8.548926806777870e+01 1.61862e-11 2.45848e-11 2 2.147897130299097e+01 2.147897130299666e+01 5.69145e-12 4.69917e-11 3 1.177744040917624e+02 1.177744040917555e+02 6.89226e-12 2.08587e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.986348708845860e-01 -1.986348708697212e-01 1.48648e-11 2.37644e-11 2 1.104204713523349e+01 1.104204713523531e+01 1.82077e-12 2.12772e-11 3 -8.383778481799563e+00 -8.383778481813570e+00 1.40066e-11 9.44826e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 2.438203115212971e+02 2.438203115213078e+02 1.06581e-11 5.49392e-11 2 5.331021301955158e+01 5.331021301956969e+01 1.81117e-11 1.05054e-10 3 1.710278152025563e+02 1.710278152025805e+02 2.42437e-11 6.19309e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 31, direction = 1: |F_model - F_numer| error = --------------------------------- = 7.48347e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Am | a0 = 4.95094966888 | (Configuration in file "config-Am.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Am 1 -9.510704346998928e-01 -9.510704346999220e-01 2.91989e-14 1.32739e-11 2 -1.651343633836079e+00 -1.651343633836231e+00 1.52545e-13 5.91061e-12 3 -6.354088820945242e-01 -6.354088820957206e-01 1.19638e-12 6.52145e-13 ----------------------------------------------------------------------------------------------------- 2 Am 1 1.075231374926223e+00 1.075231374925322e+00 9.00613e-13 7.73381e-13 2 2.860112432138364e+00 2.860112432139126e+00 7.62501e-13 1.69886e-11 3 -1.522072538389829e+00 -1.522072538391286e+00 1.45661e-12 1.17903e-11 ----------------------------------------------------------------------------------------------------- 3 Am 1 -2.049315589135797e+00 -2.049315589136605e+00 8.07798e-13 9.02922e-12 2 -2.497654189085186e+00 -2.497654189085108e+00 7.81597e-14 2.09628e-11 3 -2.049341890937217e+00 -2.049341890937462e+00 2.44693e-13 3.27294e-12 ----------------------------------------------------------------------------------------------------- 4 Am 1 -1.993193071112288e+00 -1.993193071111017e+00 1.27121e-12 3.41394e-12 2 6.322204084174722e-01 6.322204084147184e-01 2.75380e-12 1.07058e-11 3 1.068215649612266e+00 1.068215649609686e+00 2.58060e-12 1.34157e-11 ----------------------------------------------------------------------------------------------------- 5 Am 1 2.412322256435768e+00 2.412322256435387e+00 3.81029e-13 8.21565e-12 2 -1.663248918487202e+00 -1.663248918487524e+00 3.21521e-13 1.02640e-11 3 -4.549475130756078e-01 -4.549475130767504e-01 1.14259e-12 7.26019e-12 ----------------------------------------------------------------------------------------------------- 6 Am 1 -4.123251856421929e-01 -4.123251856427048e-01 5.11924e-13 1.14841e-12 2 3.721257654404717e-01 3.721257654396077e-01 8.63976e-13 1.69109e-11 3 5.403571098837394e-01 5.403571098812063e-01 2.53308e-12 3.96339e-12 ----------------------------------------------------------------------------------------------------- 7 Am 1 -4.472302928379695e-02 -4.472302928547432e-02 1.67737e-12 4.83966e-12 2 -3.644359832271328e-02 -3.644359832438836e-02 1.67508e-12 3.49544e-11 3 -5.777702178329119e-01 -5.777702178367198e-01 3.80784e-12 1.47549e-12 ----------------------------------------------------------------------------------------------------- 8 Am 1 -4.050387246654474e-01 -4.050387246631090e-01 2.33841e-12 5.13922e-12 2 -2.717964362377413e+00 -2.717964362375702e+00 1.71152e-12 4.03544e-12 3 -1.915611674999342e+00 -1.915611674998965e+00 3.77698e-13 2.50222e-12 ----------------------------------------------------------------------------------------------------- 9 Am 1 -2.962943379604841e+00 -2.962943379604952e+00 1.11910e-13 1.21414e-11 2 3.977840924409716e-01 3.977840924397270e-01 1.24467e-12 6.09601e-12 3 -2.067812398035850e+00 -2.067812398035041e+00 8.08242e-13 8.11218e-12 ----------------------------------------------------------------------------------------------------- 10 Am 1 5.664902683249167e-01 5.664902683235810e-01 1.33571e-12 8.31601e-12 2 5.788840938302544e-01 5.788840938324920e-01 2.23754e-12 6.89426e-12 3 1.829459288470454e-01 1.829459288460573e-01 9.88098e-13 4.30894e-12 ----------------------------------------------------------------------------------------------------- 11 Am 1 2.391790248790626e+00 2.391790248800191e+00 9.56479e-12 1.19948e-11 2 2.437772001492055e+00 2.437772001493086e+00 1.03118e-12 1.73821e-11 3 1.776798519500159e+00 1.776798519498877e+00 1.28186e-12 1.34828e-11 ----------------------------------------------------------------------------------------------------- 12 Am 1 -3.216763504392958e-02 -3.216763504442750e-02 4.97921e-13 4.31000e-12 2 6.995298446198976e-02 6.995298446155217e-02 4.37594e-13 6.77146e-12 3 8.046211470565682e-01 8.046211470544458e-01 2.12241e-12 1.50242e-11 ----------------------------------------------------------------------------------------------------- 13 Am 1 -2.489144413663602e+00 -2.489144413665086e+00 1.48459e-12 9.80238e-12 2 -1.251753132917690e+00 -1.251753132915887e+00 1.80278e-12 7.29328e-12 3 -2.313009226266733e+00 -2.313009226266911e+00 1.77636e-13 1.91358e-11 ----------------------------------------------------------------------------------------------------- 14 Am 1 4.418508266817077e-01 4.418508266807555e-01 9.52183e-13 5.11136e-12 2 2.022402139397335e+00 2.022402139397887e+00 5.52003e-13 1.30456e-11 3 -1.332635972142788e+00 -1.332635972140747e+00 2.04126e-12 2.15057e-11 ----------------------------------------------------------------------------------------------------- 15 Am 1 3.080951601445402e+00 3.080951601445434e+00 3.15303e-14 9.40137e-12 2 -1.739203813603265e+00 -1.739203813603618e+00 3.53273e-13 9.72555e-12 3 3.796228460537204e+00 3.796228460534305e+00 2.89946e-12 2.14170e-10 * ----------------------------------------------------------------------------------------------------- 16 Am 1 -1.298109588210652e+00 -1.298109588210996e+00 3.43947e-13 5.97500e-12 2 4.886064808963460e-01 4.886064808915589e-01 4.78712e-12 8.11307e-12 3 2.198753737002829e-01 2.198753737013133e-01 1.03040e-12 1.95116e-11 ----------------------------------------------------------------------------------------------------- 17 Am 1 -1.173165848537796e+00 -1.173165848539459e+00 1.66223e-12 6.68043e-12 2 -7.221660458111797e-01 -7.221660458119527e-01 7.72937e-13 7.81164e-12 3 -9.168799791001082e-01 -9.168799791058223e-01 5.71410e-12 1.55158e-11 ----------------------------------------------------------------------------------------------------- 18 Am 1 -1.877833072028619e-01 -1.877833072009506e-01 1.91125e-12 9.33781e-12 2 2.527203876297478e+00 2.527203876295610e+00 1.86740e-12 4.14513e-12 3 2.980405333091557e+00 2.980405333093071e+00 1.51434e-12 3.69438e-12 ----------------------------------------------------------------------------------------------------- 19 Am 1 3.247362298997629e-01 3.247362298948764e-01 4.88654e-12 5.72757e-11 * 2 3.252059729838576e-01 3.252059729836689e-01 1.88682e-13 1.84212e-11 3 1.239764078285132e+00 1.239764078285228e+00 9.61453e-14 1.53033e-12 ----------------------------------------------------------------------------------------------------- 20 Am 1 4.976737585353147e-01 4.976737585335010e-01 1.81366e-12 1.60548e-11 2 -1.351312054022603e+00 -1.351312054024533e+00 1.93023e-12 7.16582e-12 3 1.070311821730778e+00 1.070311821729368e+00 1.41065e-12 1.12550e-11 ----------------------------------------------------------------------------------------------------- 21 Am 1 3.009173096694118e+00 3.009173096694506e+00 3.88134e-13 3.32609e-11 2 -1.264621307880516e+00 -1.264621307880207e+00 3.08642e-13 1.65676e-11 3 1.769208028266678e+00 1.769208028268287e+00 1.60871e-12 1.18199e-11 ----------------------------------------------------------------------------------------------------- 22 Am 1 1.327854295330593e+00 1.327854295326361e+00 4.23195e-12 2.25100e-11 2 2.221470808081378e+00 2.221470808083569e+00 2.19158e-12 8.95506e-12 3 -1.901044544068325e+00 -1.901044544065184e+00 3.14038e-12 3.02647e-12 ----------------------------------------------------------------------------------------------------- 23 Am 1 5.403762441499954e-01 5.403762441518393e-01 1.84386e-12 1.47734e-11 2 -2.736573050568503e+00 -2.736573050568641e+00 1.37668e-13 1.10112e-11 3 1.824995419415275e+00 1.824995419417544e+00 2.26907e-12 3.07379e-11 ----------------------------------------------------------------------------------------------------- 24 Am 1 -9.553798783342277e-01 -9.553798783347855e-01 5.57887e-13 4.35496e-12 2 -3.056778947713084e-01 -3.056778947709850e-01 3.23408e-13 1.10986e-11 3 2.222149692514479e+00 2.222149692515341e+00 8.61533e-13 7.06990e-12 ----------------------------------------------------------------------------------------------------- 25 Am 1 -1.021338384112391e+00 -1.021338384104788e+00 7.60325e-12 1.67721e-11 2 -3.145586455765909e-01 -3.145586455762549e-01 3.36009e-13 1.49011e-11 3 -2.386947108914010e+00 -2.386947108918470e+00 4.46043e-12 9.97291e-12 ----------------------------------------------------------------------------------------------------- 26 Am 1 4.409334284955562e+00 4.409334284960243e+00 4.68159e-12 1.48317e-11 2 1.151750945505448e+00 1.151750945505837e+00 3.89022e-13 2.61546e-12 3 -4.644092472417582e+00 -4.644092472416799e+00 7.83373e-13 2.54774e-11 ----------------------------------------------------------------------------------------------------- 27 Am 1 -3.324904505263657e+00 -3.324904505266347e+00 2.69029e-12 2.54063e-11 2 -3.992514192364674e+00 -3.992514192368684e+00 4.01013e-12 6.21636e-12 3 1.644850650487353e+00 1.644850650491319e+00 3.96572e-12 7.32636e-12 ----------------------------------------------------------------------------------------------------- 28 Am 1 -2.993479703535411e+00 -2.993479703530642e+00 4.76952e-12 1.31077e-11 2 5.185886145351958e-01 5.185886145350497e-01 1.46105e-13 1.25341e-11 3 3.522851999152338e+00 3.522851999150134e+00 2.20446e-12 2.26716e-11 ----------------------------------------------------------------------------------------------------- 29 Am 1 -1.638322688430202e+00 -1.638322688430870e+00 6.68132e-13 1.57641e-10 * 2 3.488178576169689e+00 3.488178576169389e+00 3.00204e-13 2.30584e-11 3 -3.068892533809108e+00 -3.068892533807673e+00 1.43530e-12 3.29470e-11 ----------------------------------------------------------------------------------------------------- 30 Am 1 4.370815633481438e-01 4.370815633461549e-01 1.98885e-12 4.04454e-12 2 1.560066761451760e+00 1.560066761449439e+00 2.32125e-12 7.79532e-12 3 -2.571381575716652e+00 -2.571381575715151e+00 1.50102e-12 3.97020e-11 ----------------------------------------------------------------------------------------------------- 31 Am 1 3.442022337192307e+00 3.442022337199979e+00 7.67164e-12 1.07749e-11 2 -3.672896165643161e+00 -3.672896165644369e+00 1.20748e-12 9.89209e-12 3 2.702487820246316e+00 2.702487820244184e+00 2.13163e-12 7.36122e-12 ----------------------------------------------------------------------------------------------------- 32 Am 1 -2.448302023145432e-02 -2.448302023252843e-02 1.07411e-12 1.23705e-11 2 4.265605051728016e+00 4.265605051727253e+00 7.62945e-13 1.09290e-11 3 9.917814954734199e-01 9.917814954709744e-01 2.44549e-12 2.74936e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 7, direction = 2: |F_model - F_numer| error = --------------------------------- = 4.59637e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ar | a0 = 2.9155626297 | (Configuration in file "config-Ar.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ar 1 1.154522305542310e-02 1.154522305545285e-02 2.97453e-14 4.23267e-13 2 7.223596404348229e-03 7.223596404310777e-03 3.74518e-14 4.19727e-13 3 -9.172565122447173e-03 -9.172565122486450e-03 3.92776e-14 1.05387e-12 ----------------------------------------------------------------------------------------------------- 2 Ar 1 -1.051214578034929e-01 -1.051214578034266e-01 6.62664e-14 1.18169e-13 2 1.697064822367165e+00 1.697064822367147e+00 1.86517e-14 9.49907e-13 3 -2.114385523482562e+00 -2.114385523482713e+00 1.50990e-13 7.84706e-13 ----------------------------------------------------------------------------------------------------- 3 Ar 1 -1.464862277184255e+00 -1.464862277184285e+00 2.93099e-14 3.98348e-13 2 -1.619311419220770e+00 -1.619311419220609e+00 1.60982e-13 1.14619e-12 3 2.208585993616932e+00 2.208585993617120e+00 1.88294e-13 8.67306e-13 ----------------------------------------------------------------------------------------------------- 4 Ar 1 -9.668333284753143e-02 -9.668333284754957e-02 1.81383e-14 4.26881e-13 2 5.044787130389348e-02 5.044787130396303e-02 6.95485e-14 6.97435e-13 3 2.621943055657253e-02 2.621943055656594e-02 6.58848e-15 4.58169e-12 * ----------------------------------------------------------------------------------------------------- 5 Ar 1 5.751410045553716e-01 5.751410045554951e-01 1.23457e-13 5.84643e-13 2 -3.646944846717043e-01 -3.646944846715846e-01 1.19682e-13 1.87239e-13 3 -9.636922050859409e-01 -9.636922050861647e-01 2.23821e-13 1.37768e-12 ----------------------------------------------------------------------------------------------------- 6 Ar 1 3.343099035778468e-02 3.343099035771264e-02 7.20396e-14 4.21406e-13 2 1.230710996702704e-01 1.230710996703269e-01 5.65242e-14 8.17513e-13 3 -1.376622068841954e-02 -1.376622068845037e-02 3.08312e-14 3.99297e-13 ----------------------------------------------------------------------------------------------------- 7 Ar 1 5.542228140791436e-01 5.542228140791039e-01 3.97460e-14 1.43985e-12 2 -3.812088062449799e-02 -3.812088062439874e-02 9.92539e-14 1.22882e-12 3 3.918094906931152e-01 3.918094906930450e-01 7.01661e-14 6.68515e-12 * ----------------------------------------------------------------------------------------------------- 8 Ar 1 2.602281064923849e+00 2.602281064923733e+00 1.16795e-13 1.28209e-12 2 -2.544403410671506e+00 -2.544403410671920e+00 4.13447e-13 1.12221e-12 3 1.547213316825457e-01 1.547213316824626e-01 8.31279e-14 3.79752e-13 ----------------------------------------------------------------------------------------------------- 9 Ar 1 -4.776752901333590e-02 -4.776752901334092e-02 5.02376e-15 1.17295e-12 2 -5.578218004576430e-02 -5.578218004575865e-02 5.64132e-15 3.12694e-13 3 -4.541933662921926e-02 -4.541933662925966e-02 4.03982e-14 7.02702e-13 ----------------------------------------------------------------------------------------------------- 10 Ar 1 -1.561217839212232e+00 -1.561217839212191e+00 4.06342e-14 3.05533e-13 2 3.427930577223128e-01 3.427930577222941e-01 1.87073e-14 4.00807e-12 * 3 -1.115457919308162e+00 -1.115457919308538e+00 3.76144e-13 7.89369e-13 ----------------------------------------------------------------------------------------------------- 11 Ar 1 -4.356217410998418e+00 -4.356217410998131e+00 2.87770e-13 9.90319e-13 2 1.692090159053252e+00 1.692090159053035e+00 2.17160e-13 4.90052e-13 3 -1.691979431705719e+00 -1.691979431705524e+00 1.94511e-13 6.86118e-13 ----------------------------------------------------------------------------------------------------- 12 Ar 1 1.838494192886629e-02 1.838494192887162e-02 5.32907e-15 2.37390e-13 2 4.861904417639645e-02 4.861904417638863e-02 7.82013e-15 8.60929e-13 3 -7.009848926368556e-02 -7.009848926390973e-02 2.24168e-13 8.46406e-13 ----------------------------------------------------------------------------------------------------- 13 Ar 1 3.309589914279835e-01 3.309589914279452e-01 3.82472e-14 9.29756e-13 2 -1.721148425593047e+00 -1.721148425593241e+00 1.94511e-13 3.58602e-13 3 -7.316722966176358e-01 -7.316722966175664e-01 6.93889e-14 5.17608e-12 * ----------------------------------------------------------------------------------------------------- 14 Ar 1 6.516731527750975e-01 6.516731527751923e-01 9.48130e-14 5.85643e-13 2 6.901452149866354e-01 6.901452149869248e-01 2.89435e-13 1.40044e-12 3 -1.898467694760496e-01 -1.898467694759079e-01 1.41748e-13 2.27707e-13 ----------------------------------------------------------------------------------------------------- 15 Ar 1 3.591212396160436e-01 3.591212396162194e-01 1.75804e-13 1.26993e-12 2 7.607119244668178e-01 7.607119244668374e-01 1.96509e-14 1.00420e-12 3 -6.988082599448537e-01 -6.988082599448302e-01 2.35367e-14 3.89577e-13 ----------------------------------------------------------------------------------------------------- 16 Ar 1 7.921963021797410e-01 7.921963021798498e-01 1.08802e-13 2.95375e-12 2 1.220841419556728e+00 1.220841419556918e+00 1.90070e-13 1.38356e-12 3 1.579113398552124e+00 1.579113398551802e+00 3.22187e-13 9.56568e-13 ----------------------------------------------------------------------------------------------------- 17 Ar 1 -1.520620301249492e-02 -1.520620301250131e-02 6.38725e-15 3.11199e-11 * 2 -9.469498111334330e-03 -9.469498111444791e-03 1.10460e-13 6.53937e-12 * 3 -3.435871679698133e-02 -3.435871679701790e-02 3.65749e-14 1.29328e-12 ----------------------------------------------------------------------------------------------------- 18 Ar 1 1.202992123616464e-01 1.202992123615177e-01 1.28689e-13 1.99868e-13 2 -3.336218641534332e-01 -3.336218641533625e-01 7.07212e-14 1.14170e-12 3 1.365289927125763e-01 1.365289927124592e-01 1.17073e-13 2.95930e-13 ----------------------------------------------------------------------------------------------------- 19 Ar 1 -2.083468779871002e-02 -2.083468779862192e-02 8.80997e-14 1.07364e-12 2 -6.793234272896219e-02 -6.793234272885718e-02 1.05013e-13 1.87700e-12 3 -4.570360599516063e-03 -4.570360599510452e-03 5.61183e-15 9.48664e-13 ----------------------------------------------------------------------------------------------------- 20 Ar 1 -1.991079802592317e-01 -1.991079802592770e-01 4.53526e-14 2.53633e-12 2 -1.834674333222664e-01 -1.834674333222110e-01 5.54279e-14 2.08278e-13 3 2.295399099177642e-02 2.295399099166578e-02 1.10644e-13 5.84387e-13 ----------------------------------------------------------------------------------------------------- 21 Ar 1 -7.039488342510157e-02 -7.039488342524931e-02 1.47743e-13 6.20948e-13 2 -1.116815727463315e-01 -1.116815727463369e-01 5.41234e-15 3.04964e-13 3 5.016752961540149e-02 5.016752961529578e-02 1.05714e-13 1.58942e-13 ----------------------------------------------------------------------------------------------------- 22 Ar 1 2.949508157082662e-02 2.949508157105374e-02 2.27120e-13 3.90559e-13 2 -6.742037119306805e-01 -6.742037119304839e-01 1.96620e-13 2.81553e-13 3 6.933479982924444e-01 6.933479982924395e-01 4.88498e-15 3.46390e-13 ----------------------------------------------------------------------------------------------------- 23 Ar 1 1.784440559774326e-03 1.784440559849632e-03 7.53059e-14 1.38269e-13 2 4.839409052011709e-03 4.839409051898652e-03 1.13057e-13 1.32699e-11 * 3 -2.164974617238290e-02 -2.164974617245920e-02 7.62966e-14 5.08826e-13 ----------------------------------------------------------------------------------------------------- 24 Ar 1 1.213323884499617e-01 1.213323884499772e-01 1.55292e-14 4.16792e-13 2 8.383763254271287e-02 8.383763254278298e-02 7.01106e-14 5.37917e-13 3 -1.844885851199923e-02 -1.844885851210376e-02 1.04524e-13 3.41093e-12 ----------------------------------------------------------------------------------------------------- 25 Ar 1 -1.632575043264280e+00 -1.632575043264292e+00 1.22125e-14 1.18572e-13 2 -2.855423148699031e-01 -2.855423148696775e-01 2.25597e-13 1.19060e-12 3 -1.615123312059795e+00 -1.615123312060083e+00 2.87770e-13 2.22866e-12 ----------------------------------------------------------------------------------------------------- 26 Ar 1 5.212200345012795e+00 5.212200345012687e+00 1.08358e-13 1.31894e-12 2 3.422802946167544e-01 3.422802946164588e-01 2.95597e-13 2.00961e-12 3 -4.405462694717433e+00 -4.405462694717359e+00 7.37188e-14 8.84626e-13 ----------------------------------------------------------------------------------------------------- 27 Ar 1 1.423264149113140e+00 1.423264149113145e+00 5.10703e-15 9.58122e-13 2 -3.806956034737377e-01 -3.806956034740573e-01 3.19689e-13 6.78235e-13 3 1.710669287433737e+00 1.710669287433986e+00 2.49134e-13 3.98792e-13 ----------------------------------------------------------------------------------------------------- 28 Ar 1 -4.891335764061582e+00 -4.891335764061222e+00 3.59712e-13 2.29683e-12 2 6.636155582501859e-01 6.636155582503184e-01 1.32450e-13 2.24931e-12 3 4.339701704974737e+00 4.339701704975087e+00 3.49942e-13 6.08491e-12 * ----------------------------------------------------------------------------------------------------- 29 Ar 1 1.681022569891049e+00 1.681022569890999e+00 5.08482e-14 9.09954e-11 * 2 5.923144873571389e-01 5.923144873571957e-01 5.68434e-14 4.80282e-13 3 2.337924873528245e+00 2.337924873528149e+00 9.59233e-14 3.95239e-13 ----------------------------------------------------------------------------------------------------- 30 Ar 1 -2.144714940169176e-02 -2.144714940171704e-02 2.52819e-14 6.80126e-13 2 1.366959447792715e-02 1.366959447788750e-02 3.96558e-14 8.36838e-13 3 -2.841647748999993e-02 -2.841647748976563e-02 2.34302e-13 3.64712e-13 ----------------------------------------------------------------------------------------------------- 31 Ar 1 9.664077249637587e-01 9.664077249636540e-01 1.04694e-13 2.38476e-12 2 -9.981692884058897e-01 -9.981692884060053e-01 1.15574e-13 2.76779e-13 3 1.329599076088213e-02 1.329599076082138e-02 6.07483e-14 4.91603e-14 ----------------------------------------------------------------------------------------------------- 32 Ar 1 -1.001990078539897e+00 -1.001990078539854e+00 4.26326e-14 1.77725e-12 2 1.054679244565274e+00 1.054679244565340e+00 6.57252e-14 5.14255e-13 3 1.072891702617114e-01 1.072891702616709e-01 4.05509e-14 1.16827e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 23, direction = 1: |F_model - F_numer| error = --------------------------------- = 4.22014e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = As | a0 = 3.27312469482 | (Configuration in file "config-As.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 -7.431024084601491e+00 -7.431024084583774e+00 1.77174e-11 9.02389e-11 2 5.958939016399598e+00 5.958939016407918e+00 8.31957e-12 1.26914e-10 3 -1.688990504061867e+01 -1.688990504064845e+01 2.97788e-11 9.67049e-12 ----------------------------------------------------------------------------------------------------- 2 As 1 -1.227789168846747e+02 -1.227789168846933e+02 1.86446e-11 1.27542e-10 2 -1.074366479451610e+02 -1.074366479451431e+02 1.78630e-11 7.44649e-11 3 -1.311856448532824e+02 -1.311856448532762e+02 6.16751e-12 6.84395e-11 ----------------------------------------------------------------------------------------------------- 3 As 1 6.996219529103243e+01 6.996219529103412e+01 1.69109e-12 7.14238e-11 2 -2.638552755834185e+01 -2.638552755839565e+01 5.38023e-11 1.48596e-10 3 -2.402049129750242e+01 -2.402049129747618e+01 2.62403e-11 7.72534e-10 * ----------------------------------------------------------------------------------------------------- 4 As 1 -4.218118816698845e+01 -4.218118816698180e+01 6.65068e-12 4.83737e-11 2 -3.445451594574514e+01 -3.445451594575850e+01 1.33582e-11 5.84066e-11 3 2.926303399601658e+01 2.926303399602494e+01 8.36664e-12 3.57652e-11 ----------------------------------------------------------------------------------------------------- 5 As 1 9.573085912361179e+00 9.573085912361808e+00 6.28830e-13 1.96721e-10 2 -3.570934228977588e+00 -3.570934228990088e+00 1.25002e-11 1.78528e-10 3 -4.528832128688731e+00 -4.528832128720342e+00 3.16112e-11 7.01412e-11 ----------------------------------------------------------------------------------------------------- 6 As 1 -2.038362956335116e+01 -2.038362956336501e+01 1.38414e-11 4.91589e-11 2 -4.385691634332140e+01 -4.385691634331735e+01 4.05009e-12 9.25908e-11 3 -1.146889183620974e+02 -1.146889183620862e+02 1.12408e-11 3.82272e-11 ----------------------------------------------------------------------------------------------------- 7 As 1 -2.563046983580058e+00 -2.563046983549974e+00 3.00839e-11 2.52398e-10 2 -3.904777122727072e+01 -3.904777122726630e+01 4.41958e-12 7.16227e-11 3 3.751651177990788e+01 3.751651177990477e+01 3.10507e-12 9.01679e-12 ----------------------------------------------------------------------------------------------------- 8 As 1 2.116283566484137e+02 2.116283566483881e+02 2.56080e-11 4.09244e-10 2 -8.487049043015548e+01 -8.487049043020220e+01 4.67111e-11 9.36495e-11 3 6.133267202494087e+01 6.133267202493285e+01 8.01492e-12 2.24311e-10 ----------------------------------------------------------------------------------------------------- 9 As 1 -2.759783265345411e+01 -2.759783265347861e+01 2.44995e-11 1.50067e-10 2 -2.180119744495089e+01 -2.180119744496060e+01 9.70957e-12 2.92172e-10 3 -1.136194060962787e+02 -1.136194060962851e+02 6.42331e-12 9.62643e-11 ----------------------------------------------------------------------------------------------------- 10 As 1 -9.012165440778919e+01 -9.012165440782873e+01 3.95346e-11 1.80620e-10 2 1.031502640495736e+02 1.031502640495673e+02 6.32383e-12 2.44640e-10 3 -2.162111171292527e+00 -2.162111171300290e+00 7.76312e-12 2.30451e-11 ----------------------------------------------------------------------------------------------------- 11 As 1 -5.574620374562566e+01 -5.574620374567472e+01 4.90630e-11 1.17694e-10 2 2.362437059170396e+02 2.362437059170200e+02 1.95826e-11 9.84244e-11 3 -7.561591383051029e+01 -7.561591383050427e+01 6.02540e-12 2.66226e-10 ----------------------------------------------------------------------------------------------------- 12 As 1 -1.870745308543594e+01 -1.870745308543630e+01 3.65930e-13 1.24889e-10 2 1.476224059841576e+02 1.476224059841341e+02 2.34763e-11 1.10873e-10 3 -2.445175877873262e+01 -2.445175877876220e+01 2.95870e-11 3.05413e-10 ----------------------------------------------------------------------------------------------------- 13 As 1 1.801993017114139e+02 1.801993017114340e+02 2.00941e-11 2.65459e-11 2 -3.217467010547519e+01 -3.217467010543331e+01 4.18723e-11 1.15165e-10 3 -1.030285867585132e+01 -1.030285867587667e+01 2.53504e-11 7.34399e-11 ----------------------------------------------------------------------------------------------------- 14 As 1 2.980540902808230e+01 2.980540902808328e+01 9.76996e-13 4.81677e-11 2 3.284922134483916e+01 3.284922134486120e+01 2.20410e-11 8.39719e-11 3 -5.635542019613835e+01 -5.635542019613783e+01 5.18696e-13 2.85638e-11 ----------------------------------------------------------------------------------------------------- 15 As 1 2.029368459043080e+00 2.029368459037054e+00 6.02540e-12 8.38973e-12 2 6.063633766458299e+01 6.063633766457029e+01 1.26974e-11 1.91164e-10 3 9.966509158428204e+01 9.966509158428507e+01 3.02691e-12 4.56453e-11 ----------------------------------------------------------------------------------------------------- 16 As 1 -5.891139859908631e+01 -5.891139859909308e+01 6.76437e-12 6.34586e-11 2 3.447844038262431e+01 3.447844038267959e+01 5.52731e-11 2.93831e-10 3 -2.057302111861997e+01 -2.057302111861809e+01 1.87939e-12 5.70317e-11 ----------------------------------------------------------------------------------------------------- 17 As 1 -3.158847456260916e+01 -3.158847456261842e+01 9.25837e-12 2.86544e-10 2 -1.514343590166219e+01 -1.514343590167068e+01 8.48566e-12 3.51179e-10 3 4.412399816421092e+01 4.412399816420136e+01 9.55680e-12 4.57874e-11 ----------------------------------------------------------------------------------------------------- 18 As 1 -5.713433408242287e+01 -5.713433408242891e+01 6.04672e-12 1.02517e-10 2 -1.075728850025544e+02 -1.075728850025403e+02 1.40830e-11 1.43359e-10 3 1.578300521613071e+02 1.578300521613249e+02 1.78204e-11 1.07605e-10 ----------------------------------------------------------------------------------------------------- 19 As 1 -3.206148190368713e+00 -3.206148190328779e+00 3.99338e-11 1.51826e-10 2 9.777998781795089e+00 9.777998781804309e+00 9.21929e-12 1.71390e-10 3 -8.192292787346888e+00 -8.192292787340602e+00 6.28653e-12 1.71298e-10 ----------------------------------------------------------------------------------------------------- 20 As 1 1.041947378856286e+01 1.041947378854176e+01 2.11031e-11 4.50928e-11 2 1.934936426060869e+01 1.934936426061057e+01 1.88294e-12 1.83746e-11 3 1.663158246681192e+00 1.663158246705963e+00 2.47711e-11 6.38332e-11 ----------------------------------------------------------------------------------------------------- 21 As 1 -8.766772857089565e+00 -8.766772857088210e+00 1.35536e-12 6.48193e-11 2 1.301740538344189e+01 1.301740538341924e+01 2.26450e-11 8.37268e-11 3 -3.702019797183047e+00 -3.702019797210298e+00 2.72506e-11 7.92797e-11 ----------------------------------------------------------------------------------------------------- 22 As 1 -1.130852596082397e+01 -1.130852596081713e+01 6.84075e-12 1.09910e-09 * 2 2.214388086636191e+01 2.214388086625771e+01 1.04201e-10 9.00222e-11 3 -3.177527902632796e+01 -3.177527902629779e+01 3.01732e-11 7.82912e-11 ----------------------------------------------------------------------------------------------------- 23 As 1 -3.321819549088022e+00 -3.321819549093316e+00 5.29399e-12 3.43023e-11 2 -2.151196197853526e+01 -2.151196197858395e+01 4.86864e-11 1.65908e-10 3 3.511845088681019e+01 3.511845088687073e+01 6.05311e-11 1.10283e-10 ----------------------------------------------------------------------------------------------------- 24 As 1 5.842773530517398e+01 5.842773530516579e+01 8.18545e-12 7.48486e-11 2 -2.967408514110660e+01 -2.967408514109324e+01 1.33582e-11 1.88358e-10 3 3.480277843550090e+01 3.480277843548276e+01 1.81402e-11 1.11143e-10 ----------------------------------------------------------------------------------------------------- 25 As 1 -3.985076567765665e+01 -3.985076567767469e+01 1.80407e-11 2.81524e-10 2 -1.070414270559403e+02 -1.070414270559310e+02 9.23706e-12 1.00613e-10 3 1.041130221943012e+02 1.041130221943671e+02 6.58957e-11 1.19059e-10 ----------------------------------------------------------------------------------------------------- 26 As 1 4.816972315023992e+01 4.816972315024844e+01 8.51941e-12 3.01988e-10 2 4.207769982716166e+01 4.207769982717523e+01 1.35714e-11 1.52284e-10 3 -3.383650075659509e+01 -3.383650075659600e+01 9.16600e-13 1.60675e-10 ----------------------------------------------------------------------------------------------------- 27 As 1 -2.313645844467072e+02 -2.313645844467207e+02 1.35003e-11 4.80327e-11 2 -2.184753929027602e+02 -2.184753929027625e+02 2.27374e-12 2.37520e-10 3 1.069330912059785e+01 1.069330912059157e+01 6.27587e-12 1.81613e-10 ----------------------------------------------------------------------------------------------------- 28 As 1 -4.003037110130740e+01 -4.003037110129955e+01 7.84439e-12 1.28097e-10 2 2.181312088195556e+01 2.181312088196655e+01 1.09921e-11 1.43874e-10 3 1.191574839502520e+01 1.191574839503360e+01 8.39329e-12 9.75522e-11 ----------------------------------------------------------------------------------------------------- 29 As 1 -7.009394183194840e+01 -7.009394183193037e+01 1.80336e-11 3.90799e-11 2 -1.467289928498950e+02 -1.467289928499187e+02 2.37605e-11 3.17840e-10 3 -1.029669719011815e+01 -1.029669719013630e+01 1.81508e-11 8.46949e-11 ----------------------------------------------------------------------------------------------------- 30 As 1 1.271403827338635e+02 1.271403827338033e+02 6.02398e-11 9.70743e-11 2 1.283041460589484e+02 1.283041460589239e+02 2.45279e-11 8.19682e-11 3 -2.502776176203981e+01 -2.502776176199868e+01 4.11298e-11 7.88454e-11 ----------------------------------------------------------------------------------------------------- 31 As 1 1.644296880837186e+01 1.644296880839279e+01 2.09290e-11 8.23661e-11 2 -3.198943207717384e+01 -3.198943207715989e+01 1.39444e-11 5.14930e-11 3 1.769374909193438e+01 1.769374909191534e+01 1.90354e-11 3.98291e-10 ----------------------------------------------------------------------------------------------------- 32 As 1 1.792900855980503e+02 1.792900855980355e+02 1.47509e-11 2.61565e-10 2 1.943133537195369e+02 1.943133537195649e+02 2.80522e-11 1.55208e-09 * 3 6.149325678770776e+01 6.149325678767332e+01 3.44400e-11 1.39337e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.48940e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = At | a0 = 4.12579154968 | (Configuration in file "config-At.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 At 1 2.011905066156446e+00 2.011905066160315e+00 3.86891e-12 2.86269e-11 2 2.746076968024778e+00 2.746076968025556e+00 7.78488e-13 1.44045e-11 3 2.016082513466450e+00 2.016082513470875e+00 4.42490e-12 2.95093e-11 ----------------------------------------------------------------------------------------------------- 2 At 1 1.258400772682690e+01 1.258400772681959e+01 7.30793e-12 4.63949e-11 2 -3.278158715348853e+01 -3.278158715348697e+01 1.56319e-12 2.26450e-11 3 -2.727807415877741e+01 -2.727807415877900e+01 1.59517e-12 1.93261e-10 * ----------------------------------------------------------------------------------------------------- 3 At 1 -1.560468341515355e+01 -1.560468341515156e+01 1.98774e-12 3.86677e-11 2 -4.607937485851133e+00 -4.607937485858442e+00 7.30882e-12 7.03544e-11 3 1.681859280286676e+01 1.681859280287070e+01 3.93996e-12 3.31823e-12 ----------------------------------------------------------------------------------------------------- 4 At 1 -7.736477080460696e+00 -7.736477080466616e+00 5.92060e-12 4.06901e-11 2 -2.480164271189562e+01 -2.480164271189416e+01 1.46017e-12 1.15357e-11 3 1.892536012545183e+01 1.892536012543448e+01 1.73479e-11 1.24274e-11 ----------------------------------------------------------------------------------------------------- 5 At 1 1.192593237410785e+01 1.192593237410688e+01 9.73444e-13 6.43574e-12 2 -7.179869333737308e+00 -7.179869333735059e+00 2.24887e-12 3.00995e-11 3 -2.707910760778683e+01 -2.707910760780056e+01 1.37312e-11 2.81503e-10 * ----------------------------------------------------------------------------------------------------- 6 At 1 1.808306497274873e+00 1.808306497274611e+00 2.62013e-13 5.87597e-12 2 1.020191047847410e+01 1.020191047847595e+01 1.84386e-12 1.19194e-11 3 -4.982310655954756e+00 -4.982310655957916e+00 3.16014e-12 7.63860e-11 ----------------------------------------------------------------------------------------------------- 7 At 1 6.538003257195669e-01 6.538003257165114e-01 3.05556e-12 1.06565e-10 2 -7.680516273854492e+00 -7.680516273857892e+00 3.39995e-12 8.06644e-12 3 9.439308460380889e+00 9.439308460377507e+00 3.38218e-12 2.84128e-11 ----------------------------------------------------------------------------------------------------- 8 At 1 -7.919517055306126e+00 -7.919517055301885e+00 4.24105e-12 6.22340e-10 * 2 9.198570272983551e+00 9.198570272978481e+00 5.06972e-12 8.90132e-12 3 -4.711567421309526e+00 -4.711567421303442e+00 6.08402e-12 7.18536e-12 ----------------------------------------------------------------------------------------------------- 9 At 1 -1.323143930598783e+01 -1.323143930599169e+01 3.85825e-12 7.62590e-12 2 2.178700311786035e+01 2.178700311785417e+01 6.18883e-12 3.34666e-12 3 -2.169908754697434e+01 -2.169908754696812e+01 6.22435e-12 6.46629e-11 ----------------------------------------------------------------------------------------------------- 10 At 1 7.804080096574531e+00 7.804080096570736e+00 3.79430e-12 5.09282e-12 2 4.257478394461680e+01 4.257478394461472e+01 2.08189e-12 7.70584e-11 3 -4.808849853699115e+01 -4.808849853698775e+01 3.40350e-12 2.55440e-11 ----------------------------------------------------------------------------------------------------- 11 At 1 3.436462686125597e+01 3.436462686125337e+01 2.60059e-12 2.30216e-12 2 -3.944797226970736e+01 -3.944797226972042e+01 1.30598e-11 3.74172e-11 3 6.315051257116620e+01 6.315051257115906e+01 7.13385e-12 5.49250e-12 ----------------------------------------------------------------------------------------------------- 12 At 1 -3.542084675744617e+01 -3.542084675743977e+01 6.40199e-12 2.50111e-11 2 5.080299794843040e+01 5.080299794842520e+01 5.20117e-12 4.10694e-12 3 -5.524562303070872e+00 -5.524562303071365e+00 4.92939e-13 1.04041e-11 ----------------------------------------------------------------------------------------------------- 13 At 1 -6.248257863410349e+01 -6.248257863409629e+01 7.19780e-12 7.81668e-11 2 -3.932838981631161e+01 -3.932838981629214e+01 1.94760e-11 1.92060e-11 3 -2.738466091086388e+01 -2.738466091086530e+01 1.42464e-12 3.82769e-11 ----------------------------------------------------------------------------------------------------- 14 At 1 3.845425726873911e+01 3.845425726874686e+01 7.74492e-12 3.05818e-11 2 4.642265150484641e+01 4.642265150482828e+01 1.81331e-11 1.38130e-11 3 -2.224625756362826e+01 -2.224625756363048e+01 2.22045e-12 7.38609e-12 ----------------------------------------------------------------------------------------------------- 15 At 1 3.520818053637724e+01 3.520818053637132e+01 5.91882e-12 5.08038e-12 2 -2.996997182195467e+01 -2.996997182195273e+01 1.93623e-12 1.30065e-11 3 3.071730214087071e+01 3.071730214087838e+01 7.66676e-12 2.20801e-11 ----------------------------------------------------------------------------------------------------- 16 At 1 -2.114612695327665e+01 -2.114612695327024e+01 6.41265e-12 1.54628e-10 2 9.102540647206785e+00 9.102540647204156e+00 2.62901e-12 1.79909e-11 3 -1.730671432500439e+01 -1.730671432500211e+01 2.28439e-12 3.81100e-11 ----------------------------------------------------------------------------------------------------- 17 At 1 -1.824820305840292e+01 -1.824820305840501e+01 2.09255e-12 6.37712e-11 2 -3.154512002196346e+00 -3.154512002193398e+00 2.94786e-12 8.74407e-11 3 -1.804516082579514e+01 -1.804516082578585e+01 9.29390e-12 3.63301e-11 ----------------------------------------------------------------------------------------------------- 18 At 1 -4.249961608940219e+01 -4.249961608940877e+01 6.57963e-12 1.23279e-11 2 3.386233579150142e+01 3.386233579149763e+01 3.79430e-12 1.54046e-11 3 -2.340529954717458e+01 -2.340529954718663e+01 1.20579e-11 5.67013e-12 ----------------------------------------------------------------------------------------------------- 19 At 1 2.728552149716736e+01 2.728552149716618e+01 1.18305e-12 7.08695e-11 2 -2.692410908773583e+01 -2.692410908773520e+01 6.32383e-13 1.70921e-11 3 2.539863308249688e+01 2.539863308250099e+01 4.11049e-12 3.23155e-11 ----------------------------------------------------------------------------------------------------- 20 At 1 -1.798527883394723e+01 -1.798527883395402e+01 6.79279e-12 9.01714e-11 2 1.942841245251108e+01 1.942841245250797e+01 3.10862e-12 4.72191e-11 3 6.112075340156754e-01 6.112075340277652e-01 1.20898e-11 4.07454e-11 ----------------------------------------------------------------------------------------------------- 21 At 1 5.784470767885189e+00 5.784470767893114e+00 7.92522e-12 8.49436e-11 2 -4.354424326358903e+01 -4.354424326361532e+01 2.62901e-11 6.54197e-11 3 -2.374298836255743e+01 -2.374298836254370e+01 1.37277e-11 2.59384e-11 ----------------------------------------------------------------------------------------------------- 22 At 1 2.351569096818820e+01 2.351569096818983e+01 1.62714e-12 3.79430e-11 2 7.157931947391883e+00 7.157931947389916e+00 1.96643e-12 2.30811e-11 3 6.296741177636333e+00 6.296741177646135e+00 9.80194e-12 2.02238e-11 ----------------------------------------------------------------------------------------------------- 23 At 1 1.771803670051261e+01 1.771803670051669e+01 4.08562e-12 5.78382e-12 2 -1.626654522637742e+00 -1.626654522640730e+00 2.98761e-12 1.86071e-11 3 1.582576905799291e+01 1.582576905799319e+01 2.80664e-13 5.38698e-11 ----------------------------------------------------------------------------------------------------- 24 At 1 1.253857862105835e+01 1.253857862105461e+01 3.74456e-12 1.78897e-11 2 -1.818467565723657e+01 -1.818467565722709e+01 9.48575e-12 6.30394e-11 3 3.524163838523681e+01 3.524163838523408e+01 2.72848e-12 1.51417e-11 ----------------------------------------------------------------------------------------------------- 25 At 1 -6.239402217139919e-01 -6.239402217107213e-01 3.27061e-12 2.72844e-11 2 -2.293988454323319e+01 -2.293988454323365e+01 4.65405e-13 3.25784e-11 3 2.758905395328711e+01 2.758905395328646e+01 6.53699e-13 1.57137e-11 ----------------------------------------------------------------------------------------------------- 26 At 1 -9.973782229755445e+00 -9.973782229757060e+00 1.61471e-12 5.44560e-11 2 3.997598773266236e+00 3.997598773266010e+00 2.26041e-13 8.39284e-12 3 -2.891012042313768e+00 -2.891012042319133e+00 5.36504e-12 1.06026e-11 ----------------------------------------------------------------------------------------------------- 27 At 1 -2.031347929713002e+01 -2.031347929713163e+01 1.60938e-12 4.54747e-11 2 1.015761623004677e+01 1.015761623003599e+01 1.07825e-11 2.57963e-11 3 8.510187664822062e+00 8.510187664820906e+00 1.15641e-12 1.48610e-11 ----------------------------------------------------------------------------------------------------- 28 At 1 -2.174018130226570e+00 -2.174018130220893e+00 5.67679e-12 1.16985e-10 2 3.345232583943768e+00 3.345232583939874e+00 3.89377e-12 7.02673e-11 3 5.013017744973586e+00 5.013017744975214e+00 1.62803e-12 1.67661e-11 ----------------------------------------------------------------------------------------------------- 29 At 1 9.667553154816218e+00 9.667553154815236e+00 9.82325e-13 6.06857e-11 2 1.115525514152149e+01 1.115525514151645e+01 5.04308e-12 2.70131e-11 3 -2.975734970280329e+01 -2.975734970279832e+01 4.97025e-12 2.41478e-11 ----------------------------------------------------------------------------------------------------- 30 At 1 2.044026842549307e+01 2.044026842549045e+01 2.61835e-12 2.60485e-11 2 8.361873438659465e+00 8.361873438656506e+00 2.95941e-12 2.79812e-11 3 2.759974035452545e+01 2.759974035452435e+01 1.10134e-12 8.76454e-12 ----------------------------------------------------------------------------------------------------- 31 At 1 1.757978461361682e+01 1.757978461362814e+01 1.13189e-11 1.14788e-11 2 -5.478384689069301e+00 -5.478384689080955e+00 1.16538e-11 2.39924e-11 3 1.228649074673554e+00 1.228649074672283e+00 1.27165e-12 5.73324e-11 ----------------------------------------------------------------------------------------------------- 32 At 1 -3.985014439457321e+00 -3.985014439456983e+00 3.37952e-13 4.98686e-11 2 1.734755939121339e+01 1.734755939120863e+01 4.76774e-12 1.50528e-11 3 9.760854867142424e+00 9.760854867145111e+00 2.68763e-12 6.95799e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.97801e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Au | a0 = 3.74070549011 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 -1.343571031741329e+01 -1.343571031740902e+01 4.26326e-12 1.57829e-11 2 -1.276868804836339e+01 -1.276868804836247e+01 9.23706e-13 2.21529e-11 3 -3.940437667108927e+00 -3.940437667104748e+00 4.17932e-12 1.21920e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 1.952176045526753e+02 1.952176045526500e+02 2.53237e-11 1.10106e-10 2 -9.669301224932308e+01 -9.669301224932204e+01 1.03739e-12 3.01839e-11 3 -1.092264137106881e+02 -1.092264137106975e+02 9.37916e-12 1.39096e-10 ----------------------------------------------------------------------------------------------------- 3 Au 1 -1.888091960904816e+01 -1.888091960904639e+01 1.76925e-12 1.54792e-11 2 -6.986717911464111e-01 -6.986717911443565e-01 2.05458e-12 9.86866e-12 3 3.705378233576513e+01 3.705378233575865e+01 6.48726e-12 4.15952e-11 ----------------------------------------------------------------------------------------------------- 4 Au 1 -2.039941317776045e+02 -2.039941317775773e+02 2.71427e-11 3.72893e-11 2 -9.028274501663589e+01 -9.028274501663311e+01 2.77112e-12 1.04589e-09 * 3 9.680597647879931e+01 9.680597647879848e+01 8.24230e-13 6.46025e-11 ----------------------------------------------------------------------------------------------------- 5 Au 1 8.777178734420863e+00 8.777178734422332e+00 1.46905e-12 2.41176e-11 2 -8.329612880476008e+00 -8.329612880471778e+00 4.22951e-12 2.14762e-11 3 -2.337458363967831e+01 -2.337458363968038e+01 2.06413e-12 1.59943e-11 ----------------------------------------------------------------------------------------------------- 6 Au 1 6.498359942396645e+01 6.498359942396218e+01 4.27747e-12 4.75353e-11 2 -5.133304733854730e+01 -5.133304733855032e+01 3.01981e-12 2.84217e-12 3 -1.277540488090588e+01 -1.277540488091037e+01 4.49774e-12 1.41576e-11 ----------------------------------------------------------------------------------------------------- 7 Au 1 1.878711868083059e+00 1.878711868082391e+00 6.67688e-13 1.46620e-11 2 2.471319786418337e+00 2.471319786421708e+00 3.37019e-12 9.79572e-12 3 9.812057586695756e+00 9.812057586695573e+00 1.82965e-13 8.51710e-11 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.860060378155111e+01 -1.860060378155195e+01 8.38440e-13 1.37774e-11 2 -6.130750401557951e+01 -6.130750401557882e+01 6.89226e-13 2.69296e-11 3 -4.789094534555529e+01 -4.789094534555260e+01 2.69296e-12 3.74101e-11 ----------------------------------------------------------------------------------------------------- 9 Au 1 -7.950999168479345e+01 -7.950999168478570e+01 7.74492e-12 6.76579e-11 2 1.034160047792641e+02 1.034160047792644e+02 3.26850e-13 5.96998e-11 3 -4.323192143638040e+01 -4.323192143638213e+01 1.72662e-12 1.36069e-11 ----------------------------------------------------------------------------------------------------- 10 Au 1 1.757825229139326e+01 1.757825229139023e+01 3.02691e-12 2.87734e-11 2 -3.737614896702156e+00 -3.737614896701982e+00 1.74083e-13 2.36754e-09 * 3 -5.368510223577029e+00 -5.368510223578112e+00 1.08358e-12 3.52696e-12 ----------------------------------------------------------------------------------------------------- 11 Au 1 9.828870577005245e+01 9.828870577005839e+01 5.94014e-12 2.13589e-11 2 1.064959165003647e+02 1.064959165003661e+02 1.46372e-12 3.62945e-11 3 -6.551434855199294e+00 -6.551434855197898e+00 1.39622e-12 2.31370e-12 ----------------------------------------------------------------------------------------------------- 12 Au 1 -1.223513334514638e+01 -1.223513334514577e+01 6.11067e-13 2.48743e-11 2 -4.368541496023516e-01 -4.368541496010235e-01 1.32810e-12 4.42618e-11 3 1.698611752196809e+01 1.698611752197016e+01 2.07123e-12 3.65930e-13 ----------------------------------------------------------------------------------------------------- 13 Au 1 -5.705469921733022e+01 -5.705469921733297e+01 2.75691e-12 3.65787e-11 2 7.531177830658268e+01 7.531177830658230e+01 3.83693e-13 7.48628e-11 3 3.944512079016023e+00 3.944512079021774e+00 5.75140e-12 1.29639e-11 ----------------------------------------------------------------------------------------------------- 14 Au 1 1.477941009958569e+01 1.477941009958973e+01 4.03588e-12 3.92379e-11 2 6.608396901645262e+00 6.608396901652532e+00 7.26974e-12 1.05853e-11 3 -2.503815849160517e+01 -2.503815849160605e+01 8.81073e-13 3.03046e-11 ----------------------------------------------------------------------------------------------------- 15 Au 1 2.713305852404604e+01 2.713305852404793e+01 1.89004e-12 2.87272e-11 2 -1.165115070361724e+01 -1.165115070362050e+01 3.26139e-12 1.31806e-11 3 9.036671082899097e+00 9.036671082896646e+00 2.45137e-12 5.74012e-11 ----------------------------------------------------------------------------------------------------- 16 Au 1 -7.940724610005680e+01 -7.940724610005721e+01 4.12115e-13 1.09353e-10 2 4.450765793488162e+00 4.450765793483799e+00 4.36273e-12 5.83791e-11 3 -2.883317323852719e+01 -2.883317323852279e+01 4.40536e-12 3.78755e-11 ----------------------------------------------------------------------------------------------------- 17 Au 1 -2.846492577412328e+01 -2.846492577411104e+01 1.22391e-11 7.81952e-12 2 -2.281007455317217e+01 -2.281007455316887e+01 3.30402e-12 1.36637e-11 3 -2.702445237148566e+01 -2.702445237149678e+01 1.11200e-11 1.31486e-11 ----------------------------------------------------------------------------------------------------- 18 Au 1 1.019295750902225e+02 1.019295750902275e+02 4.98801e-12 6.14904e-11 2 -4.929990009182758e+01 -4.929990009182472e+01 2.85638e-12 5.79213e-10 * 3 -6.491715522414887e+00 -6.491715522415842e+00 9.54792e-13 3.80709e-11 ----------------------------------------------------------------------------------------------------- 19 Au 1 7.160717040319037e+01 7.160717040318690e+01 3.46745e-12 2.60769e-11 2 -6.611901658449615e+01 -6.611901658447856e+01 1.75930e-11 3.15339e-11 3 2.587536337853439e+01 2.587536337853356e+01 8.27782e-13 1.99307e-12 ----------------------------------------------------------------------------------------------------- 20 Au 1 -8.440555803906511e+01 -8.440555803905997e+01 5.14433e-12 6.14904e-11 2 4.283337454048300e+01 4.283337454048434e+01 1.33582e-12 6.81837e-11 3 5.246202611368577e+01 5.246202611371353e+01 2.77609e-11 8.14254e-10 * ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.003543199943422e+02 -1.003543199943222e+02 2.00231e-11 9.31948e-11 2 -7.212739603514397e+01 -7.212739603513802e+01 5.95435e-12 6.28688e-11 3 -1.478280777835828e+02 -1.478280777835997e+02 1.69393e-11 2.02476e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 5.348453648326511e+01 5.348453648326347e+01 1.64135e-12 2.16218e-11 2 -1.282045399729002e+01 -1.282045399729268e+01 2.66454e-12 2.12612e-11 3 -1.893326529477767e+02 -1.893326529477557e+02 2.09752e-11 1.80336e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 1.227344417137323e+02 1.227344417137281e+02 4.22062e-12 8.40004e-11 2 -1.507584416067306e+02 -1.507584416067378e+02 7.19069e-12 6.27267e-11 3 1.645849658055988e+02 1.645849658056240e+02 2.52669e-11 3.01839e-11 ----------------------------------------------------------------------------------------------------- 24 Au 1 -8.588067076092008e+01 -8.588067076092133e+01 1.25056e-12 8.42988e-11 2 1.045398093680165e+02 1.045398093680100e+02 6.53699e-12 4.12115e-12 3 8.038236515204510e+01 8.038236515206053e+01 1.54330e-11 3.41913e-11 ----------------------------------------------------------------------------------------------------- 25 Au 1 -7.392630029175308e+01 -7.392630029175510e+01 2.01794e-12 3.75593e-11 2 4.348456448491871e+01 4.348456448489539e+01 2.33200e-11 1.75078e-11 3 -2.624726625635300e+01 -2.624726625638919e+01 3.61844e-11 5.25198e-11 ----------------------------------------------------------------------------------------------------- 26 Au 1 4.859943565482759e+01 4.859943565484544e+01 1.78559e-11 6.38494e-11 2 2.860949169141757e+01 2.860949169141539e+01 2.17781e-12 1.23244e-11 3 -4.802493208890154e+01 -4.802493208890511e+01 3.56692e-12 6.33094e-12 ----------------------------------------------------------------------------------------------------- 27 Au 1 4.697820046685015e+01 4.697820046684745e+01 2.70006e-12 2.60840e-11 2 -3.595074562527888e+01 -3.595074562527473e+01 4.14957e-12 1.67972e-11 3 2.574000606506964e+01 2.574000606505731e+01 1.23279e-11 9.91918e-12 ----------------------------------------------------------------------------------------------------- 28 Au 1 -6.826806297468120e+01 -6.826806297468382e+01 2.61480e-12 2.34195e-11 2 4.310382311537512e+01 4.310382311537715e+01 2.03215e-12 7.95097e-12 3 5.171633918147054e+01 5.171633918147548e+01 4.93117e-12 1.79341e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 1.261148357402664e+00 1.261148357412853e+00 1.01890e-11 8.40439e-11 2 6.029167609677533e+01 6.029167609677297e+01 2.35900e-12 7.44080e-11 3 3.419889426057335e+01 3.419889426056840e+01 4.94538e-12 1.24558e-11 ----------------------------------------------------------------------------------------------------- 30 Au 1 4.092228789708615e+01 4.092228789707818e+01 7.96518e-12 3.04041e-11 2 1.347507365817189e+00 1.347507365818424e+00 1.23501e-12 4.82085e-11 3 4.768268686382606e+01 4.768268686381786e+01 8.20677e-12 4.83880e-11 ----------------------------------------------------------------------------------------------------- 31 Au 1 7.315811256754206e+00 7.315811256757452e+00 3.24629e-12 5.84759e-11 2 1.264974848404055e+02 1.264974848404075e+02 1.96110e-12 8.40714e-11 3 9.946431619487713e+01 9.946431619487259e+01 4.53326e-12 1.50038e-10 ----------------------------------------------------------------------------------------------------- 32 Au 1 9.491450802748480e-01 9.491450802704883e-01 4.35973e-12 1.56719e-11 2 -2.336983987039467e+00 -2.336983987034216e+00 5.25047e-12 1.26250e-11 3 -4.565999641084005e+00 -4.565999641083675e+00 3.30402e-13 8.37197e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 29, direction = 1: |F_model - F_numer| error = --------------------------------- = 8.07911e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = B | a0 = 2.33794879913 | (Configuration in file "config-B.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 8.603698037220608e+00 8.603698037204573e+00 1.60352e-11 1.49530e-10 2 9.924050923572402e+00 9.924050923586481e+00 1.40794e-11 1.73479e-11 3 8.116038569681688e+00 8.116038569682724e+00 1.03562e-12 3.78731e-09 * ----------------------------------------------------------------------------------------------------- 2 B 1 1.292992408886390e+02 1.292992408885279e+02 1.11100e-10 1.22782e-11 2 -4.207190251499280e+02 -4.207190251499021e+02 2.59206e-11 7.25777e-10 3 1.072934109231239e+01 1.072934109230070e+01 1.16813e-11 3.53447e-10 ----------------------------------------------------------------------------------------------------- 3 B 1 -9.449510286859098e+01 -9.449510286865480e+01 6.38209e-11 3.76573e-10 2 -1.921571618476383e+02 -1.921571618476884e+02 5.01359e-11 1.57229e-10 3 -4.864636299703148e+01 -4.864636299710975e+01 7.82734e-11 5.82830e-10 ----------------------------------------------------------------------------------------------------- 4 B 1 -2.897296690003451e+01 -2.897296689996460e+01 6.99103e-11 4.85528e-10 2 -6.706917776006070e+01 -6.706917776007124e+01 1.05445e-11 2.81787e-10 3 -8.905746920002728e+01 -8.905746920001793e+01 9.35074e-12 8.23093e-11 ----------------------------------------------------------------------------------------------------- 5 B 1 9.664254411844304e+01 9.664254411880040e+01 3.57360e-10 1.49768e-09 2 -7.134911197981373e+01 -7.134911197986349e+01 4.97664e-11 5.30079e-10 3 -1.154014301181628e+02 -1.154014301181577e+02 5.10170e-12 2.65942e-10 ----------------------------------------------------------------------------------------------------- 6 B 1 3.057159436937773e+02 3.057159436937785e+02 1.13687e-12 2.39538e-10 2 -1.775248037171631e+02 -1.775248037170637e+02 9.93907e-11 3.90600e-10 3 -3.826929168909662e+02 -3.826929168910913e+02 1.25169e-10 4.23370e-10 ----------------------------------------------------------------------------------------------------- 7 B 1 1.771954520872898e+01 1.771954520871228e+01 1.67013e-11 3.70134e-09 * 2 -1.107799162053534e+02 -1.107799162051900e+02 1.63411e-10 6.53017e-10 3 -4.969512343969570e+01 -4.969512343964890e+01 4.67963e-11 2.31893e-10 ----------------------------------------------------------------------------------------------------- 8 B 1 -1.638102616493001e+03 -1.638102616492893e+03 1.07320e-10 3.72438e-10 2 3.169383791143547e+02 3.169383791143998e+02 4.50200e-11 1.82939e-09 3 -1.338702180609148e+03 -1.338702180609170e+03 2.20552e-11 2.40561e-10 ----------------------------------------------------------------------------------------------------- 9 B 1 -6.927744872314676e+02 -6.927744872314761e+02 8.52651e-12 2.03158e-10 2 1.702431675470706e+02 1.702431675470241e+02 4.65263e-11 5.86880e-10 3 -5.674821598196413e+02 -5.674821598197015e+02 6.01403e-11 3.99268e-10 ----------------------------------------------------------------------------------------------------- 10 B 1 2.746811979857026e+02 2.746811979856997e+02 2.89901e-12 6.92808e-10 2 6.205873253967690e+02 6.205873253967651e+02 3.86535e-12 3.26395e-10 3 -5.371870421032503e+02 -5.371870421031845e+02 6.58247e-11 6.56996e-10 ----------------------------------------------------------------------------------------------------- 11 B 1 1.348270922772025e+03 1.348270922771980e+03 4.43379e-11 8.70614e-10 2 -2.595791743350388e+03 -2.595791743350514e+03 1.25965e-10 6.90170e-09 * 3 5.082571938101136e+02 5.082571938103495e+02 2.35957e-10 5.30861e-10 ----------------------------------------------------------------------------------------------------- 12 B 1 -1.366234732297971e+03 -1.366234732297751e+03 2.20098e-10 1.93222e-09 2 2.285916637513722e+03 2.285916637514188e+03 4.65661e-10 5.81940e-09 * 3 4.627498435110634e+02 4.627498435111797e+02 1.16358e-10 7.79380e-10 ----------------------------------------------------------------------------------------------------- 13 B 1 2.406808801014519e+02 2.406808801012685e+02 1.83491e-10 2.60854e-10 2 2.811472213213475e+01 2.811472213206844e+01 6.63078e-11 1.04822e-09 3 -5.672032565453655e+01 -5.672032565451562e+01 2.09326e-11 6.33925e-10 ----------------------------------------------------------------------------------------------------- 14 B 1 -4.995570145159531e+00 -4.995570145143655e+00 1.58762e-11 2.70510e-10 2 3.723001894639552e+01 3.723001894627868e+01 1.16842e-10 1.91392e-10 3 -3.716648203849169e+01 -3.716648203843050e+01 6.11848e-11 2.68358e-10 ----------------------------------------------------------------------------------------------------- 15 B 1 1.224281099654248e+02 1.224281099654084e+02 1.64277e-11 3.26750e-10 2 8.950289055852963e+01 8.950289055877566e+01 2.46033e-10 4.18524e-10 3 9.912618740399486e+01 9.912618740389421e+01 1.00655e-10 4.62592e-10 ----------------------------------------------------------------------------------------------------- 16 B 1 -4.075322635562344e+02 -4.075322635560073e+02 2.27089e-10 3.00304e-10 2 1.008483036448996e+03 1.008483036449362e+03 3.66754e-10 5.57520e-10 3 -1.149998771444403e+03 -1.149998771444300e+03 1.02546e-10 7.70569e-10 ----------------------------------------------------------------------------------------------------- 17 B 1 7.825491624246562e+00 7.825491624199775e+00 4.67866e-11 1.48863e-09 2 -1.039440008266840e+01 -1.039440008269066e+01 2.22631e-11 5.27773e-11 3 4.152991092336261e+00 4.152991092316663e+00 1.95985e-11 8.30666e-09 * ----------------------------------------------------------------------------------------------------- 18 B 1 -2.125038874681620e+02 -2.125038874681549e+02 7.07701e-12 6.72998e-10 2 3.697413932567655e+02 3.697413932566543e+02 1.11243e-10 7.77504e-10 3 7.711713037595322e+01 7.711713037596846e+01 1.52340e-11 3.88454e-10 ----------------------------------------------------------------------------------------------------- 19 B 1 -4.566673411983748e+02 -4.566673411983545e+02 2.02931e-11 7.22184e-09 * 2 -3.087855524790991e+02 -3.087855524788810e+02 2.18108e-10 1.31763e-10 3 1.257086218761597e+02 1.257086218760856e+02 7.40812e-11 7.95694e-10 ----------------------------------------------------------------------------------------------------- 20 B 1 -1.009316328973938e+02 -1.009316328972367e+02 1.57129e-10 2.65914e-10 2 -1.122468767423457e+02 -1.122468767422897e+02 5.60192e-11 9.17410e-10 3 4.034596188854991e+01 4.034596188859764e+01 4.77343e-11 8.36543e-10 ----------------------------------------------------------------------------------------------------- 21 B 1 1.340425132178404e+02 1.340425132178359e+02 4.49063e-12 7.38765e-10 2 -5.550113269157783e+02 -5.550113269157101e+02 6.82121e-11 1.30478e-09 3 -3.027177401426343e+02 -3.027177401425665e+02 6.78142e-11 3.18892e-10 ----------------------------------------------------------------------------------------------------- 22 B 1 1.587242433688140e+03 1.587242433687959e+03 1.81217e-10 9.27002e-10 2 1.148108754684229e+01 1.148108754668585e+01 1.56437e-10 1.06421e-09 3 1.577053368104044e+03 1.577053368104222e+03 1.78488e-10 9.53378e-10 ----------------------------------------------------------------------------------------------------- 23 B 1 3.541031724571283e+02 3.541031724573692e+02 2.40846e-10 1.42421e-09 2 -1.941276134453485e+02 -1.941276134453168e+02 3.17186e-11 2.94307e-10 3 5.912782594070370e+01 5.912782594091727e+01 2.13568e-10 3.27098e-10 ----------------------------------------------------------------------------------------------------- 24 B 1 -6.253958662493500e+01 -6.253958662496016e+01 2.51603e-11 8.10040e-10 2 5.951921273836560e+02 5.951921273835943e+02 6.17320e-11 1.89743e-10 3 2.874482184331774e+02 2.874482184331932e+02 1.58025e-11 8.40146e-10 ----------------------------------------------------------------------------------------------------- 25 B 1 -1.455746003279311e+01 -1.455746003275408e+01 3.90337e-11 7.31221e-10 2 8.582174735405664e+01 8.582174735404521e+01 1.14255e-11 1.18946e-09 3 8.836688712503611e+01 8.836688712502212e+01 1.39977e-11 4.99057e-10 ----------------------------------------------------------------------------------------------------- 26 B 1 9.290364644087315e+02 9.290364644089715e+02 2.39993e-10 4.96698e-10 2 6.746163008858265e+01 6.746163008855285e+01 2.98002e-11 5.54166e-10 3 -9.992420993045192e+02 -9.992420993042895e+02 2.29761e-10 1.03000e-09 ----------------------------------------------------------------------------------------------------- 27 B 1 1.708106651308087e+02 1.708106651307990e+02 9.66338e-12 8.56005e-10 2 -1.497412252426603e+02 -1.497412252427205e+02 6.02540e-11 5.76364e-10 3 1.697131506145270e+02 1.697131506145701e+02 4.30873e-11 4.79616e-10 ----------------------------------------------------------------------------------------------------- 28 B 1 -9.206171683461715e+02 -9.206171683461198e+02 5.17275e-11 5.89239e-10 2 1.669347006323426e+02 1.669347006322785e+02 6.41762e-11 5.28624e-09 * 3 9.274886002841886e+02 9.274886002844005e+02 2.11912e-10 7.55449e-10 ----------------------------------------------------------------------------------------------------- 29 B 1 -2.360651998516927e+01 -2.360651998518588e+01 1.66125e-11 7.28377e-11 2 -1.044356938912724e+03 -1.044356938912629e+03 9.48148e-11 7.19410e-10 3 9.434031418043887e+02 9.434031418043356e+02 5.30918e-11 6.88601e-10 ----------------------------------------------------------------------------------------------------- 30 B 1 2.986523655922201e+02 2.986523655922397e+02 1.96110e-11 2.46291e-09 2 1.424993841466046e+02 1.424993841465430e+02 6.16183e-11 1.07690e-10 3 3.026253142278245e+02 3.026253142277978e+02 2.66596e-11 1.27966e-09 ----------------------------------------------------------------------------------------------------- 31 B 1 2.009571794483950e+01 2.009571794476899e+01 7.05107e-11 6.62201e-10 2 -3.121294775432586e+01 -3.121294775440697e+01 8.11049e-11 4.27345e-10 3 -1.385445322826294e+01 -1.385445322826532e+01 2.38742e-12 1.22121e-10 ----------------------------------------------------------------------------------------------------- 32 B 1 -2.131957078991042e+01 -2.131957078974910e+01 1.61318e-10 5.91076e-10 2 3.519552259490307e+01 3.519552259492444e+01 2.13731e-11 6.68905e-10 3 -2.965259163284174e+00 -2.965259163061730e+00 2.22444e-10 1.39817e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 3: |F_model - F_numer| error = --------------------------------- = 7.50167e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ba | a0 = 5.91361904144 | (Configuration in file "config-Ba.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ba 1 -8.294434204927610e+00 -8.294434204929763e+00 2.15294e-12 2.15472e-11 2 -4.206635880116201e-01 -4.206635880058207e-01 5.79942e-12 9.75128e-11 3 -1.038159042364688e+01 -1.038159042364884e+01 1.96643e-12 2.16875e-11 ----------------------------------------------------------------------------------------------------- 2 Ba 1 -2.878241274618194e+00 -2.878241274618380e+00 1.85629e-13 6.37725e-11 2 -1.813278929108281e+01 -1.813278929108080e+01 2.01084e-12 8.53362e-12 3 -4.267173208549429e+00 -4.267173208551521e+00 2.09166e-12 6.88933e-11 ----------------------------------------------------------------------------------------------------- 3 Ba 1 2.164415559684868e+01 2.164415559685144e+01 2.76756e-12 3.48166e-12 2 -7.514069538000135e+00 -7.514069537999210e+00 9.25482e-13 1.03138e-10 3 9.032894315459593e+00 9.032894315468354e+00 8.76099e-12 3.15215e-11 ----------------------------------------------------------------------------------------------------- 4 Ba 1 -1.243826701387914e+01 -1.243826701387195e+01 7.18359e-12 2.67786e-11 2 2.141191325349158e+01 2.141191325349401e+01 2.43361e-12 6.11564e-11 3 -1.809474115881506e+01 -1.809474115882832e+01 1.32623e-11 4.66933e-11 ----------------------------------------------------------------------------------------------------- 5 Ba 1 1.213930281365566e-01 1.213930281318116e-01 4.74493e-12 1.12965e-11 2 -5.490294117108101e+00 -5.490294117101449e+00 6.65246e-12 1.68834e-11 3 -5.655322495714375e+00 -5.655322495710123e+00 4.25260e-12 2.49401e-11 ----------------------------------------------------------------------------------------------------- 6 Ba 1 5.078204057664411e+00 5.078204057654800e+00 9.61187e-12 3.70619e-11 2 -2.626584064176516e+00 -2.626584064175460e+00 1.05604e-12 1.19726e-11 3 -7.964200382438061e+00 -7.964200382430974e+00 7.08678e-12 2.69456e-11 ----------------------------------------------------------------------------------------------------- 7 Ba 1 5.444422903368876e+00 5.444422903379183e+00 1.03073e-11 6.83098e-11 2 -3.576727406647100e+00 -3.576727406651318e+00 4.21840e-12 1.74092e-11 3 -6.580677402131169e+00 -6.580677402122873e+00 8.29559e-12 2.11724e-11 ----------------------------------------------------------------------------------------------------- 8 Ba 1 -1.295457218489554e+01 -1.295457218489920e+01 3.65752e-12 3.54863e-11 2 1.074248000763399e+01 1.074248000763041e+01 3.58291e-12 2.05294e-11 3 8.479547813821565e+00 8.479547813829324e+00 7.75913e-12 2.23537e-11 ----------------------------------------------------------------------------------------------------- 9 Ba 1 -6.502196573440725e+00 -6.502196573448973e+00 8.24851e-12 2.26228e-11 2 5.980753148427792e+00 5.980753148426061e+00 1.73106e-12 1.65175e-10 3 -4.615791818814326e-02 -4.615791818359116e-02 4.55209e-12 8.31424e-12 ----------------------------------------------------------------------------------------------------- 10 Ba 1 -6.311601581813066e+00 -6.311601581821842e+00 8.77609e-12 2.15703e-11 2 3.700795466427149e+00 3.700795466428655e+00 1.50635e-12 7.80220e-12 3 1.215921255441587e-01 1.215921255486528e-01 4.49406e-12 6.28698e-12 ----------------------------------------------------------------------------------------------------- 11 Ba 1 2.466824270967469e+01 2.466824270968173e+01 7.04148e-12 1.15090e-10 2 6.460421610257219e+00 6.460421610258198e+00 9.78773e-13 4.10738e-11 3 -1.822104169726063e+01 -1.822104169726756e+01 6.92779e-12 3.87210e-11 ----------------------------------------------------------------------------------------------------- 12 Ba 1 1.142701033720522e-01 1.142701033673996e-01 4.65256e-12 8.94779e-11 2 1.443290785155328e+00 1.443290785154903e+00 4.24549e-13 5.25135e-11 3 -5.606066201499585e-01 -5.606066201443342e-01 5.62439e-12 3.89609e-11 ----------------------------------------------------------------------------------------------------- 13 Ba 1 1.002129000076198e+01 1.002129000075319e+01 8.79297e-12 1.60050e-11 2 -1.020308652879629e+00 -1.020308652878612e+00 1.01674e-12 6.07063e-10 * 3 -4.924307123223805e+00 -4.924307123234711e+00 1.09059e-11 5.70921e-12 ----------------------------------------------------------------------------------------------------- 14 Ba 1 2.504575127172480e+00 2.504575127168529e+00 3.95151e-12 1.16400e-11 2 3.794569370337485e+00 3.794569370337764e+00 2.79332e-13 3.22196e-11 3 -6.136616128210390e+00 -6.136616128200886e+00 9.50351e-12 1.51381e-11 ----------------------------------------------------------------------------------------------------- 15 Ba 1 5.512180617451717e+00 5.512180617460720e+00 9.00258e-12 6.31433e-11 2 -6.163293984940560e+00 -6.163293984939949e+00 6.11067e-13 1.25526e-11 3 8.678075404119500e+00 8.678075404122351e+00 2.85105e-12 5.78684e-11 ----------------------------------------------------------------------------------------------------- 16 Ba 1 -8.360438943934202e+00 -8.360438943936163e+00 1.96110e-12 6.01297e-12 2 5.933834176315655e+00 5.933834176319467e+00 3.81206e-12 1.33715e-11 3 8.028049303294214e+00 8.028049303281389e+00 1.28253e-11 5.36833e-11 ----------------------------------------------------------------------------------------------------- 17 Ba 1 -5.471487260946978e+00 -5.471487260939500e+00 7.47846e-12 6.80815e-11 2 -1.746561969188915e+01 -1.746561969188605e+01 3.10152e-12 1.01785e-11 3 1.487163880034513e+01 1.487163880034947e+01 4.34497e-12 2.44569e-11 ----------------------------------------------------------------------------------------------------- 18 Ba 1 9.579944207181756e+00 9.579944207174789e+00 6.96687e-12 1.01494e-10 2 -1.211013790754230e+01 -1.211013790753581e+01 6.48548e-12 6.39364e-11 3 -6.466208803938856e+00 -6.466208803943013e+00 4.15756e-12 7.83729e-12 ----------------------------------------------------------------------------------------------------- 19 Ba 1 1.906662463567515e+00 1.906662463566776e+00 7.39186e-13 2.35025e-11 2 -1.016501327164186e+00 -1.016501327145840e+00 1.83458e-11 1.77371e-11 3 7.217194030469967e-01 7.217194030432676e-01 3.72902e-12 4.00771e-11 ----------------------------------------------------------------------------------------------------- 20 Ba 1 -3.833360499245641e+00 -3.833360499267557e+00 2.19162e-11 3.79723e-11 2 8.259110554894280e-01 8.259110554889881e-01 4.39870e-13 2.13234e-11 3 4.033546562935295e+00 4.033546562937059e+00 1.76392e-12 2.39490e-10 ----------------------------------------------------------------------------------------------------- 21 Ba 1 -1.070667371580742e+01 -1.070667371580080e+01 6.61160e-12 5.04752e-11 2 -2.789138734803993e+00 -2.789138734808437e+00 4.44444e-12 2.24523e-11 3 2.015435073357822e-01 2.015435073421464e-01 6.36419e-12 1.19896e-11 ----------------------------------------------------------------------------------------------------- 22 Ba 1 6.127827445747305e+00 6.127827445743533e+00 3.77209e-12 5.39195e-11 2 5.150338375514023e+00 5.150338375526613e+00 1.25899e-11 1.30762e-10 3 7.483569484293385e+00 7.483569484284337e+00 9.04787e-12 2.77121e-11 ----------------------------------------------------------------------------------------------------- 23 Ba 1 6.433055569311280e+00 6.433055569309233e+00 2.04725e-12 6.15943e-11 2 -3.039164450047613e+00 -3.039164450048915e+00 1.30163e-12 1.37215e-10 3 3.057137775296925e+00 3.057137775292184e+00 4.74110e-12 1.02287e-10 ----------------------------------------------------------------------------------------------------- 24 Ba 1 1.606166309337898e+00 1.606166309328175e+00 9.72245e-12 3.66169e-11 2 5.159521131845571e+00 5.159521131846699e+00 1.12799e-12 9.67164e-11 3 7.623407185010739e+00 7.623407185012919e+00 2.18048e-12 7.78471e-11 ----------------------------------------------------------------------------------------------------- 25 Ba 1 -2.909322345728222e+01 -2.909322345727841e+01 3.81206e-12 5.44915e-11 2 6.134615060643075e+00 6.134615060637459e+00 5.61595e-12 4.46141e-11 3 1.809686674258865e+01 1.809686674258501e+01 3.63443e-12 1.09733e-10 ----------------------------------------------------------------------------------------------------- 26 Ba 1 -5.431866539259930e+00 -5.431866539271288e+00 1.13580e-11 2.63283e-11 2 2.419772975662724e+01 2.419772975662798e+01 7.46070e-13 4.57590e-11 3 -2.101917029973970e+01 -2.101917029974495e+01 5.25446e-12 4.68496e-11 ----------------------------------------------------------------------------------------------------- 27 Ba 1 6.172092574952552e+00 6.172092574960440e+00 7.88791e-12 2.03265e-10 2 -1.758632116814566e+01 -1.758632116812746e+01 1.81970e-11 1.12980e-10 3 2.135910381273874e+01 2.135910381275342e+01 1.46798e-11 2.85745e-11 ----------------------------------------------------------------------------------------------------- 28 Ba 1 -7.024974448144098e+00 -7.024974448139281e+00 4.81748e-12 1.17222e-11 2 4.918395965569320e+00 4.918395965560740e+00 8.57980e-12 9.42633e-11 3 8.858497909606419e-01 8.858497909590737e-01 1.56819e-12 8.03226e-11 ----------------------------------------------------------------------------------------------------- 29 Ba 1 3.522549471507887e+00 3.522549471531710e+00 2.38232e-11 1.16697e-10 2 -1.435454600159968e+01 -1.435454600160277e+01 3.09619e-12 1.19968e-10 3 -1.566924825287803e+01 -1.566924825287809e+01 6.03961e-14 1.79416e-10 ----------------------------------------------------------------------------------------------------- 30 Ba 1 5.784522981232401e+00 5.784522981235111e+00 2.70983e-12 2.64810e-11 2 9.192226228483893e+00 9.192226228480003e+00 3.89022e-12 7.30029e-11 3 -8.517218707475580e+00 -8.517218707471276e+00 4.30411e-12 2.57110e-11 ----------------------------------------------------------------------------------------------------- 31 Ba 1 1.395508491347784e+01 1.395508491347579e+01 2.04992e-12 5.49445e-11 2 -2.092599016198044e+01 -2.092599016199151e+01 1.10703e-11 1.51630e-10 3 1.026361950347361e+01 1.026361950349161e+01 1.80069e-11 8.54250e-11 ----------------------------------------------------------------------------------------------------- 32 Ba 1 -1.089530238257309e+01 -1.089530238257722e+01 4.13714e-12 7.07878e-11 2 1.918535469380074e+01 1.918535469381277e+01 1.20295e-11 8.38547e-11 3 1.156611909209512e+01 1.156611909208996e+01 5.16209e-12 9.38343e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = --------------------------------- = 9.86200e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Be | a0 = 2.64050960541 | (Configuration in file "config-Be.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Be 1 -1.354311759594731e+00 -1.354311759590139e+00 4.59233e-12 5.22351e-11 2 -2.818775341390285e+00 -2.818775341388938e+00 1.34603e-12 5.30882e-11 3 1.147609588228729e+00 1.147609588223484e+00 5.24536e-12 5.51670e-11 ----------------------------------------------------------------------------------------------------- 2 Be 1 7.057692409019696e+00 7.057692409009296e+00 1.03997e-11 1.59944e-10 2 -3.531795444767523e+00 -3.531795444706954e+00 6.05693e-11 1.89269e-10 3 1.090270065862550e+00 1.090270065860254e+00 2.29594e-12 1.41163e-11 ----------------------------------------------------------------------------------------------------- 3 Be 1 1.237823324721358e+01 1.237823324718731e+01 2.62634e-11 8.31371e-11 2 -7.482300645299649e+00 -7.482300645302531e+00 2.88214e-12 1.58249e-10 3 -1.870690503522038e+01 -1.870690503521502e+01 5.36460e-12 4.76206e-11 ----------------------------------------------------------------------------------------------------- 4 Be 1 -4.666118181560186e+00 -4.666118181553320e+00 6.86651e-12 7.20091e-11 2 -2.044437221095856e+00 -2.044437221070154e+00 2.57026e-11 4.97020e-11 3 -2.184453248027449e+01 -2.184453248026309e+01 1.13971e-11 3.34062e-11 ----------------------------------------------------------------------------------------------------- 5 Be 1 -3.619989981917767e+02 -3.619989981917573e+02 1.94404e-11 2.58240e-10 2 -1.636502875478106e+02 -1.636502875478199e+02 9.26548e-12 4.42242e-11 3 -4.207372997917375e+02 -4.207372997917246e+02 1.29603e-11 2.35900e-10 ----------------------------------------------------------------------------------------------------- 6 Be 1 1.941117815468028e+02 1.941117815468179e+02 1.51203e-11 4.88743e-09 * 2 2.084850708729967e+02 2.084850708730436e+02 4.69242e-11 5.51665e-11 3 -3.434519787367578e+01 -3.434519787367062e+01 5.15854e-12 5.81224e-12 ----------------------------------------------------------------------------------------------------- 7 Be 1 2.008554930604521e+02 2.008554930604622e+02 1.01750e-11 5.35465e-11 2 -6.729288200191955e+01 -6.729288200193901e+01 1.94547e-11 8.26645e-11 3 4.290206134400967e+02 4.290206134401492e+02 5.25233e-11 2.13902e-10 ----------------------------------------------------------------------------------------------------- 8 Be 1 -2.696508947183951e+01 -2.696508947187255e+01 3.30367e-11 1.56938e-10 2 -7.861139091947004e+01 -7.861139091945832e+01 1.17240e-11 7.56444e-11 3 1.112570492284559e+02 1.112570492284700e+02 1.40830e-11 1.30115e-10 ----------------------------------------------------------------------------------------------------- 9 Be 1 -1.157283095912001e+01 -1.157283095912356e+01 3.54738e-12 5.30047e-11 2 -4.057448475110706e+01 -4.057448475112423e+01 1.71667e-11 2.04416e-10 3 -4.363206090771103e+01 -4.363206090769673e+01 1.42961e-11 1.17026e-10 ----------------------------------------------------------------------------------------------------- 10 Be 1 -8.620055204596923e+00 -8.620055204704670e+00 1.07747e-10 2.52630e-10 2 9.506617754809304e+01 9.506617754809837e+01 5.32907e-12 1.84571e-10 3 -1.574845466839394e+02 -1.574845466839293e+02 1.00613e-11 2.06938e-10 ----------------------------------------------------------------------------------------------------- 11 Be 1 -1.506791363620636e+02 -1.506791363620706e+02 7.02016e-12 1.16927e-10 2 -1.722265953461721e+02 -1.722265953461720e+02 1.42109e-13 6.81837e-11 3 8.253950132053437e+01 8.253950132052198e+01 1.23919e-11 1.93637e-10 ----------------------------------------------------------------------------------------------------- 12 Be 1 -5.410622010858575e+01 -5.410622010859583e+01 1.00897e-11 1.06247e-10 2 4.282161844705330e+01 4.282161844706367e+01 1.03739e-11 9.31614e-10 * 3 6.916214887501999e+01 6.916214887502554e+01 5.54223e-12 6.25846e-11 ----------------------------------------------------------------------------------------------------- 13 Be 1 -1.759135447209975e+01 -1.759135447209689e+01 2.85283e-12 6.92104e-11 2 4.688458353341635e+01 4.688458353339988e+01 1.64704e-11 1.07384e-10 3 -1.311533024629996e+02 -1.311533024630153e+02 1.56319e-11 2.06910e-11 ----------------------------------------------------------------------------------------------------- 14 Be 1 7.909062689068435e+00 7.909062689069490e+00 1.05516e-12 2.26574e-10 2 6.982948537473249e+00 6.982948537475726e+00 2.47624e-12 4.11422e-11 3 -1.346057759334743e+01 -1.346057759336985e+01 2.24158e-11 1.06677e-10 ----------------------------------------------------------------------------------------------------- 15 Be 1 8.581274314418353e+01 8.581274314413686e+01 4.66684e-11 7.60565e-11 2 -2.312571934227204e+01 -2.312571934226543e+01 6.61515e-12 9.92806e-11 3 2.114768483361377e+01 2.114768483358823e+01 2.55369e-11 1.75561e-10 ----------------------------------------------------------------------------------------------------- 16 Be 1 1.371168764029856e+02 1.371168764029935e+02 7.90124e-12 8.88747e-11 2 1.358533133002545e+02 1.358533133002250e+02 2.95302e-11 1.17382e-10 3 5.685849597083939e+01 5.685849597079778e+01 4.16165e-11 1.23784e-10 ----------------------------------------------------------------------------------------------------- 17 Be 1 -1.772777849184995e+01 -1.772777849186784e+01 1.78950e-11 5.11129e-11 2 -2.000978862293481e+01 -2.000978862293308e+01 1.73017e-12 2.21299e-11 3 1.977771395314337e+01 1.977771395316466e+01 2.12879e-11 1.04894e-10 ----------------------------------------------------------------------------------------------------- 18 Be 1 -2.735965490683927e+00 -2.735965490681048e+00 2.87903e-12 1.53676e-10 2 3.267928160354932e+01 3.267928160358743e+01 3.81064e-11 1.08315e-10 3 1.352965194959681e+00 1.352965194966940e+00 7.25930e-12 1.39222e-10 ----------------------------------------------------------------------------------------------------- 19 Be 1 -1.295464528388068e-01 -1.295464528346968e-01 4.10996e-12 1.41351e-10 2 -3.069810304382793e+00 -3.069810304377138e+00 5.65503e-12 3.63780e-11 3 5.575578510245858e+00 5.575578510252829e+00 6.97131e-12 2.43716e-11 ----------------------------------------------------------------------------------------------------- 20 Be 1 2.432793294745150e+00 2.432793294751400e+00 6.25056e-12 4.42948e-11 2 3.687646369105159e-01 3.687646369145957e-01 4.07979e-12 5.06181e-11 3 -2.567781272940790e+00 -2.567781272947456e+00 6.66578e-12 4.69691e-10 ----------------------------------------------------------------------------------------------------- 21 Be 1 -2.715037629058945e+02 -2.715037629058500e+02 4.45084e-11 9.27685e-11 2 -8.686300371297989e+01 -8.686300371298860e+01 8.71125e-12 1.59019e-11 3 -1.860772750075074e+02 -1.860772750074937e+02 1.36424e-11 3.57261e-11 ----------------------------------------------------------------------------------------------------- 22 Be 1 6.537879987844173e+01 6.537879987845317e+01 1.14397e-11 1.40886e-10 2 -1.262309606282026e+02 -1.262309606281962e+02 6.38067e-12 1.22625e-10 3 -2.484325988922358e+02 -2.484325988922604e+02 2.46700e-11 2.98854e-10 ----------------------------------------------------------------------------------------------------- 23 Be 1 1.837318176001052e+02 1.837318176000814e+02 2.37321e-11 1.64562e-11 2 -4.866037204832510e+01 -4.866037204831659e+01 8.51230e-12 5.76605e-11 3 2.133347732738250e+02 2.133347732737795e+02 4.54179e-11 4.70664e-11 ----------------------------------------------------------------------------------------------------- 24 Be 1 -6.286399984632167e+01 -6.286399984631640e+01 5.26512e-12 1.75582e-10 2 -2.537788236379534e+01 -2.537788236379862e+01 3.28626e-12 2.50960e-10 3 2.396784301942651e+01 2.396784301944949e+01 2.29861e-11 6.04608e-10 * ----------------------------------------------------------------------------------------------------- 25 Be 1 -2.709161071873695e+01 -2.709161071873637e+01 5.79092e-13 3.24114e-11 2 5.187408239862272e+00 5.187408239850511e+00 1.17604e-11 1.21657e-10 3 -1.996913314889277e+01 -1.996913314893035e+01 3.75806e-11 2.22808e-10 ----------------------------------------------------------------------------------------------------- 26 Be 1 4.178402470573738e+00 4.178402470572072e+00 1.66622e-12 2.08189e-10 2 2.539434610179840e+01 2.539434610178039e+01 1.80123e-11 1.13523e-10 3 -1.628193508196888e+01 -1.628193508199320e+01 2.43290e-11 1.04638e-10 ----------------------------------------------------------------------------------------------------- 27 Be 1 6.516861706269239e+01 6.516861706268250e+01 9.89075e-12 2.15110e-10 2 -5.837646510225168e+01 -5.837646510221502e+01 3.66569e-11 2.71413e-10 3 2.933108124694337e+01 2.933108124694630e+01 2.93099e-12 1.83594e-10 ----------------------------------------------------------------------------------------------------- 28 Be 1 -4.006361879368758e+01 -4.006361879369768e+01 1.00968e-11 1.88447e-09 * 2 3.896756629468823e+01 3.896756629467217e+01 1.60583e-11 6.28120e-11 3 1.761987550168573e+01 1.761987550166679e+01 1.89324e-11 1.14024e-10 ----------------------------------------------------------------------------------------------------- 29 Be 1 -1.729238920956403e+02 -1.729238920956314e+02 8.95284e-12 7.15090e-11 2 -1.625454190493354e+02 -1.625454190493191e+02 1.62856e-11 2.23594e-10 3 1.720957938363530e+01 1.720957938361327e+01 2.20268e-11 1.47338e-10 ----------------------------------------------------------------------------------------------------- 30 Be 1 1.606183128997274e+02 1.606183128996398e+02 8.76810e-11 2.56250e-10 2 1.711559486857388e+02 1.711559486857568e+02 1.80478e-11 3.04027e-10 3 -1.712137334837340e+01 -1.712137334838379e+01 1.03881e-11 1.64079e-10 ----------------------------------------------------------------------------------------------------- 31 Be 1 1.034039062767147e+02 1.034039062766982e+02 1.65699e-11 7.51470e-11 2 2.744898985336002e+02 2.744898985335922e+02 8.01492e-12 1.41995e-10 3 2.216723577441697e+02 2.216723577441824e+02 1.27045e-11 2.74554e-11 ----------------------------------------------------------------------------------------------------- 32 Be 1 2.439757524164840e+00 2.439757524163563e+00 1.27720e-12 8.55049e-11 2 8.155444058077629e+00 8.155444058043877e+00 3.37526e-11 5.19567e-11 3 9.749378430138744e+00 9.749378430126869e+00 1.18749e-11 2.17158e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.17258e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Bh | a0 = 3.87823104858 | (Configuration in file "config-Bh.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Bh 1 6.352404275995422e+00 6.352404275988078e+00 7.34435e-12 2.77138e-11 2 1.386893110649407e+00 1.386893110648608e+00 7.99583e-13 6.75215e-11 3 1.196601073621043e+00 1.196601073623359e+00 2.31570e-12 4.86224e-11 ----------------------------------------------------------------------------------------------------- 2 Bh 1 -5.933801693819913e+01 -5.933801693818830e+01 1.08287e-11 8.16129e-11 2 4.118997733942381e+00 4.118997733952041e+00 9.65983e-12 8.93330e-11 3 -4.865068030645915e+01 -4.865068030645890e+01 2.55795e-13 3.31966e-11 ----------------------------------------------------------------------------------------------------- 3 Bh 1 -5.234728746650807e+01 -5.234728746650030e+01 7.77334e-12 8.84555e-11 2 -6.433856178053964e+01 -6.433856178051582e+01 2.38174e-11 4.25473e-11 3 1.201767453095725e+01 1.201767453096116e+01 3.90976e-12 8.73612e-12 ----------------------------------------------------------------------------------------------------- 4 Bh 1 -1.171618107784696e+01 -1.171618107787347e+01 2.65068e-11 2.30045e-10 2 3.747975589843345e+01 3.747975589843961e+01 6.16041e-12 7.35625e-11 3 -3.679361367202716e+00 -3.679361367198313e+00 4.40314e-12 9.00346e-12 ----------------------------------------------------------------------------------------------------- 5 Bh 1 1.450709076726377e+01 1.450709076727657e+01 1.27951e-11 9.41363e-11 2 -4.298141599471828e+01 -4.298141599470524e+01 1.30314e-11 1.02376e-09 * 3 -4.661654363047350e+01 -4.661654363048254e+01 9.03810e-12 3.87317e-11 ----------------------------------------------------------------------------------------------------- 6 Bh 1 -1.734390064948892e+01 -1.734390064948840e+01 5.15143e-13 1.98632e-11 2 2.337483280037752e+02 2.337483280037832e+02 8.07177e-12 2.00771e-10 3 -2.190345426629706e+02 -2.190345426629972e+02 2.65743e-11 5.99812e-10 * ----------------------------------------------------------------------------------------------------- 7 Bh 1 2.072813783939871e+01 2.072813783941309e+01 1.43885e-11 1.32442e-10 2 -2.335299508112701e+02 -2.335299508112564e+02 1.36708e-11 4.35705e-11 3 2.168287574283052e+02 2.168287574283055e+02 2.55795e-13 7.83302e-11 ----------------------------------------------------------------------------------------------------- 8 Bh 1 8.572232660843902e+01 8.572232660843885e+01 1.70530e-13 4.04867e-11 2 8.756455051318950e+01 8.756455051318332e+01 6.18172e-12 8.52367e-11 3 8.270969480775429e+01 8.270969480774050e+01 1.37845e-11 1.54472e-10 ----------------------------------------------------------------------------------------------------- 9 Bh 1 8.139643700676398e+00 8.139643700674684e+00 1.71418e-12 5.38680e-11 2 -6.999316492680784e+00 -6.999316492681322e+00 5.38236e-13 4.42153e-11 3 7.769502793920028e+00 7.769502793926141e+00 6.11333e-12 2.12763e-11 ----------------------------------------------------------------------------------------------------- 10 Bh 1 8.157221894453981e+00 8.157221894453741e+00 2.39808e-13 1.27224e-10 2 9.413002606244177e+00 9.413002606236926e+00 7.25109e-12 4.72333e-11 3 -1.551610287268665e+01 -1.551610287269062e+01 3.97016e-12 8.15206e-11 ----------------------------------------------------------------------------------------------------- 11 Bh 1 -5.711228505529786e+01 -5.711228505530458e+01 6.72173e-12 1.87327e-10 2 -1.248035000796531e+02 -1.248035000796436e+02 9.54969e-12 2.86349e-11 3 -3.762701760584076e+01 -3.762701760580902e+01 3.17328e-11 2.93028e-11 ----------------------------------------------------------------------------------------------------- 12 Bh 1 -2.332827226351115e+01 -2.332827226349690e+01 1.42464e-11 1.54749e-10 2 -3.843205901781138e+00 -3.843205901794026e+00 1.28879e-11 1.18385e-11 3 1.395254092060505e+01 1.395254092060530e+01 2.46914e-13 8.00213e-11 ----------------------------------------------------------------------------------------------------- 13 Bh 1 4.370779825336454e+01 4.370779825335757e+01 6.97753e-12 6.12488e-11 2 -2.954172963932186e+01 -2.954172963930085e+01 2.10107e-11 1.36744e-11 3 -5.273320399071743e+01 -5.273320399072038e+01 2.94165e-12 3.55982e-12 ----------------------------------------------------------------------------------------------------- 14 Bh 1 -6.237701048442096e+00 -6.237701048438645e+00 3.45146e-12 2.17613e-11 2 4.136794272825797e-01 4.136794273081098e-01 2.55301e-11 8.36450e-11 3 8.371754220633273e-01 8.371754220809693e-01 1.76420e-11 7.73203e-11 ----------------------------------------------------------------------------------------------------- 15 Bh 1 -6.867195786855049e+00 -6.867195786788233e+00 6.68159e-11 2.57786e-10 2 -2.267806235513852e+00 -2.267806235505692e+00 8.15970e-12 2.62862e-10 3 1.865083038601142e+01 1.865083038601703e+01 5.60263e-12 1.09559e-10 ----------------------------------------------------------------------------------------------------- 16 Bh 1 5.353187383293792e+01 5.353187383294576e+01 7.83729e-12 8.84839e-11 2 7.181317215782383e+01 7.181317215782536e+01 1.53477e-12 8.09308e-11 3 2.891898894493648e+01 2.891898894492151e+01 1.49711e-11 2.80874e-10 ----------------------------------------------------------------------------------------------------- 17 Bh 1 -9.861080764941929e+01 -9.861080764944360e+01 2.43148e-11 4.34112e-09 * 2 -1.557905447794467e+01 -1.557905447783694e+01 1.07731e-10 8.01510e-11 3 -8.608383425050934e+01 -8.608383425050366e+01 5.68434e-12 1.61720e-10 ----------------------------------------------------------------------------------------------------- 18 Bh 1 -1.142485252492472e+02 -1.142485252492549e+02 7.63123e-12 5.82929e-11 2 1.163230268709990e+02 1.163230268710069e+02 7.92966e-12 8.37446e-11 3 -2.288928045302132e+02 -2.288928045302141e+02 8.81073e-13 2.77171e-09 * ----------------------------------------------------------------------------------------------------- 19 Bh 1 7.663340607159817e+01 7.663340607159486e+01 3.31113e-12 1.17453e-10 2 -1.297900052421961e+02 -1.297900052421780e+02 1.81046e-11 2.61480e-11 3 1.936951569902178e+02 1.936951569902320e+02 1.42109e-11 1.25283e-10 ----------------------------------------------------------------------------------------------------- 20 Bh 1 -4.677179381964387e+01 -4.677179381963199e+01 1.18732e-11 9.44453e-11 2 2.722375770709908e+01 2.722375770704022e+01 5.88543e-11 6.65707e-11 3 1.260339890117590e+01 1.260339890115344e+01 2.24620e-11 5.11307e-11 ----------------------------------------------------------------------------------------------------- 21 Bh 1 8.023827049476023e+01 8.023827049477624e+01 1.60156e-11 9.66480e-11 2 -6.965520606999017e+01 -6.965520606998875e+01 1.42109e-12 8.97131e-11 3 -3.718332725349998e+01 -3.718332725352793e+01 2.79599e-11 9.27329e-11 ----------------------------------------------------------------------------------------------------- 22 Bh 1 4.632455524887176e+01 4.632455524888154e+01 9.78417e-12 5.96714e-11 2 -2.399954475535124e+01 -2.399954475533357e+01 1.76676e-11 1.76446e-10 3 -4.013746611688131e+01 -4.013746611687010e+01 1.12124e-11 9.59304e-11 ----------------------------------------------------------------------------------------------------- 23 Bh 1 -5.404940041222630e+00 -5.404940041224088e+00 1.45750e-12 5.86109e-12 2 4.809427957566565e+00 4.809427957576982e+00 1.04174e-11 6.72697e-11 3 -4.290503605649722e+00 -4.290503605668690e+00 1.89679e-11 1.27190e-10 ----------------------------------------------------------------------------------------------------- 24 Bh 1 1.135609539301365e+02 1.135609539301284e+02 8.11440e-12 1.94120e-11 2 -5.313190498047712e+01 -5.313190498050106e+01 2.39382e-11 6.82618e-11 3 1.564661742664480e+02 1.564661742664237e+02 2.42721e-11 4.45368e-11 ----------------------------------------------------------------------------------------------------- 25 Bh 1 -5.759139201269501e+01 -5.759139201268518e+01 9.83391e-12 5.44134e-11 2 -1.461441490680932e+02 -1.461441490680700e+02 2.31637e-11 4.90843e-11 3 -6.598959368859968e+01 -6.598959368865113e+01 5.14433e-11 7.53744e-11 ----------------------------------------------------------------------------------------------------- 26 Bh 1 6.687864040646373e+01 6.687864040643488e+01 2.88480e-11 1.19485e-10 2 1.193923102104642e+02 1.193923102104823e+02 1.81046e-11 1.12763e-10 3 6.769995907162946e+01 6.769995907163995e+01 1.04876e-11 2.63896e-11 ----------------------------------------------------------------------------------------------------- 27 Bh 1 -4.935369077725749e+01 -4.935369077725562e+01 1.86873e-12 8.76668e-11 2 1.049906007443519e+02 1.049906007443393e+02 1.25908e-11 1.04720e-10 3 5.314802799563225e+01 5.314802799572663e+01 9.43743e-11 1.64789e-10 ----------------------------------------------------------------------------------------------------- 28 Bh 1 -4.296739004087303e+00 -4.296739004020335e+00 6.69678e-11 5.26255e-11 2 7.663087620306761e+01 7.663087620307347e+01 5.85487e-12 4.90132e-11 3 7.798429932118349e+01 7.798429932115907e+01 2.44142e-11 7.97939e-11 ----------------------------------------------------------------------------------------------------- 29 Bh 1 -7.116720460222830e+01 -7.116720460220931e+01 1.89857e-11 1.62629e-10 2 1.713992304367895e+01 1.713992304367711e+01 1.84031e-12 6.84217e-11 3 -1.007529336388076e+02 -1.007529336387731e+02 3.44613e-11 3.71017e-10 * ----------------------------------------------------------------------------------------------------- 30 Bh 1 3.057576182935988e+01 3.057576182936302e+01 3.14770e-12 8.12364e-11 2 5.256870638624094e+01 5.256870638622541e+01 1.55254e-11 1.08945e-09 * 3 -4.591730848281887e+01 -4.591730848282100e+01 2.12452e-12 2.16076e-10 ----------------------------------------------------------------------------------------------------- 31 Bh 1 3.819194832059712e+01 3.819194832058393e+01 1.31948e-11 1.13907e-10 2 -2.676202048342714e+01 -2.676202048340800e+01 1.91420e-11 1.15183e-10 3 7.957989087855289e+01 7.957989087853751e+01 1.53761e-11 6.81410e-11 ----------------------------------------------------------------------------------------------------- 32 Bh 1 -1.151410003236680e+01 -1.151410003237205e+01 5.25446e-12 9.81029e-11 2 8.350363438149746e+00 8.350363438116435e+00 3.33102e-11 1.14817e-10 3 9.046550270316525e+00 9.046550270255478e+00 6.10463e-11 2.73735e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 2: |F_model - F_numer| error = --------------------------------- = 6.17146e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Bi | a0 = 4.07077407837 | (Configuration in file "config-Bi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Bi 1 -1.080232597347529e+01 -1.080232597347826e+01 2.96652e-12 9.14309e-11 2 -6.923907905353898e+00 -6.923907905368274e+00 1.43761e-11 7.42180e-11 3 -1.618311391120519e+01 -1.618311391120785e+01 2.66454e-12 2.49933e-11 ----------------------------------------------------------------------------------------------------- 2 Bi 1 2.429510115691317e+00 2.429510115690654e+00 6.62137e-13 1.57341e-12 2 -3.183356055360498e+01 -3.183356055359879e+01 6.19238e-12 4.80291e-11 3 1.179598579005824e+00 1.179598579000106e+00 5.71831e-12 1.16159e-10 ----------------------------------------------------------------------------------------------------- 3 Bi 1 3.626311252640504e+01 3.626311252640569e+01 6.53699e-13 3.49800e-11 2 -5.739540402818104e+01 -5.739540402818375e+01 2.70717e-12 8.16556e-11 3 -7.293241496584616e+01 -7.293241496584362e+01 2.54374e-12 4.35989e-11 ----------------------------------------------------------------------------------------------------- 4 Bi 1 -6.041061382856616e+01 -6.041061382852253e+01 4.36273e-11 9.93197e-11 2 3.725036643432301e+01 3.725036643433116e+01 8.14282e-12 1.26661e-10 3 -4.844539645571392e+01 -4.844539645571099e+01 2.92744e-12 6.59455e-11 ----------------------------------------------------------------------------------------------------- 5 Bi 1 -1.060964205086082e+01 -1.060964205087372e+01 1.29017e-11 4.15632e-11 2 3.600278174289683e+00 3.600278174286117e+00 3.56515e-12 1.06306e-11 3 -7.592512949376233e+00 -7.592512949376472e+00 2.38920e-13 1.32802e-10 ----------------------------------------------------------------------------------------------------- 6 Bi 1 -1.910128593477932e-01 -1.910128593437941e-01 3.99911e-12 1.31447e-11 2 -2.030040900981398e+01 -2.030040900981020e+01 3.78009e-12 1.64988e-11 3 -2.530938407725710e+01 -2.530938407726338e+01 6.27765e-12 3.08411e-11 ----------------------------------------------------------------------------------------------------- 7 Bi 1 3.409733827670275e+01 3.409733827670621e+01 3.46034e-12 1.15250e-11 2 8.591051284027464e-01 8.591051284029577e-01 2.11275e-13 1.24292e-10 3 -1.576807418506406e+01 -1.576807418505492e+01 9.14113e-12 6.09770e-11 ----------------------------------------------------------------------------------------------------- 8 Bi 1 -8.078287603805352e+00 -8.078287603806677e+00 1.32516e-12 6.02984e-11 2 -6.182834557566215e+01 -6.182834557566986e+01 7.70939e-12 6.29683e-11 3 -5.434767773333329e+01 -5.434767773333313e+01 1.63425e-13 4.01172e-11 ----------------------------------------------------------------------------------------------------- 9 Bi 1 -1.838411683537806e+01 -1.838411683538128e+01 3.21521e-12 5.39622e-11 2 9.345801986600167e+00 9.345801986607231e+00 7.06457e-12 6.79901e-11 3 4.513435581735808e+00 4.513435581718732e+00 1.70761e-11 1.90905e-11 ----------------------------------------------------------------------------------------------------- 10 Bi 1 -8.708502889529473e+00 -8.708502889529196e+00 2.77112e-13 2.30536e-11 2 1.462152021456871e+01 1.462152021456297e+01 5.74119e-12 5.23031e-11 3 -2.228045532912719e+00 -2.228045532907362e+00 5.35705e-12 2.50346e-11 ----------------------------------------------------------------------------------------------------- 11 Bi 1 -3.370310498683558e+01 -3.370310498684059e+01 5.00933e-12 5.43778e-11 2 8.840316143724397e+00 8.840316143721507e+00 2.89013e-12 3.77867e-11 3 -1.639671608873133e+01 -1.639671608872655e+01 4.78551e-12 5.98916e-11 ----------------------------------------------------------------------------------------------------- 12 Bi 1 7.216367342694052e-01 7.216367342686050e-01 8.00249e-13 1.20211e-10 2 -1.654955952962685e+00 -1.654955952964120e+00 1.43463e-12 2.41913e-11 3 1.730167426095458e+00 1.730167426078420e+00 1.70377e-11 2.73817e-11 ----------------------------------------------------------------------------------------------------- 13 Bi 1 3.194312884317213e+01 3.194312884317022e+01 1.91136e-12 2.01769e-10 2 6.116526880784182e+00 6.116526880790872e+00 6.68976e-12 9.46798e-13 3 -2.399486820392198e-01 -2.399486820437547e-01 4.53487e-12 9.71228e-11 ----------------------------------------------------------------------------------------------------- 14 Bi 1 -1.088524145286222e+00 -1.088524145288433e+00 2.21112e-12 2.10623e-11 2 1.001606509964565e+01 1.001606509965778e+01 1.21290e-11 2.74323e-11 3 -1.058545021850271e+01 -1.058545021850929e+01 6.57607e-12 9.18554e-11 ----------------------------------------------------------------------------------------------------- 15 Bi 1 2.261018293428649e+01 2.261018293429947e+01 1.29852e-11 4.38547e-11 2 3.499657432447769e+01 3.499657432447857e+01 8.81073e-13 6.20233e-11 3 4.266818598534232e+00 4.266818598537292e+00 3.06066e-12 5.06537e-11 ----------------------------------------------------------------------------------------------------- 16 Bi 1 1.144467011174086e+01 1.144467011173151e+01 9.34364e-12 1.58042e-11 2 2.448601768353348e+00 2.448601768358980e+00 5.63238e-12 4.04188e-11 3 7.259492582790484e-01 7.259492582785781e-01 4.70290e-13 4.64228e-11 ----------------------------------------------------------------------------------------------------- 17 Bi 1 -2.542443354423697e+01 -2.542443354424702e+01 1.00577e-11 4.10623e-11 2 -3.276809643432841e+01 -3.276809643433891e+01 1.05018e-11 6.38636e-11 3 2.186535904359347e+01 2.186535904358971e+01 3.75877e-12 2.53024e-11 ----------------------------------------------------------------------------------------------------- 18 Bi 1 6.972744214500558e+01 6.972744214499710e+01 8.48388e-12 1.10475e-10 2 6.330491915627839e+01 6.330491915625758e+01 2.08118e-11 5.78453e-11 3 1.183673014362951e+02 1.183673014362974e+02 2.24532e-12 5.72982e-11 ----------------------------------------------------------------------------------------------------- 19 Bi 1 -4.026926046393791e+00 -4.026926046407861e+00 1.40705e-11 4.44755e-11 2 -6.635316925617341e-01 -6.635316925557627e-01 5.97133e-12 1.00131e-10 3 -4.562544476967843e+00 -4.562544476967135e+00 7.07878e-13 3.34150e-11 ----------------------------------------------------------------------------------------------------- 20 Bi 1 -1.320100912663105e+01 -1.320100912663755e+01 6.50502e-12 1.48539e-11 2 -1.149324400230238e+01 -1.149324400229627e+01 6.11244e-12 5.71436e-11 3 -6.539117891248214e-01 -6.539117891218809e-01 2.94054e-12 1.00374e-11 ----------------------------------------------------------------------------------------------------- 21 Bi 1 -3.045820375702985e+01 -3.045820375703258e+01 2.73204e-12 8.35954e-12 2 -2.010168743697029e+00 -2.010168743698653e+00 1.62315e-12 6.30664e-11 3 2.452684211815099e+01 2.452684211814873e+01 2.25953e-12 2.11919e-11 ----------------------------------------------------------------------------------------------------- 22 Bi 1 1.547758608064853e+02 1.547758608065280e+02 4.26894e-11 2.13447e-10 * 2 -1.484392500513161e+02 -1.484392500513251e+02 9.00968e-12 1.00584e-10 3 2.597910041915912e+01 2.597910041914906e+01 1.00542e-11 1.26263e-11 ----------------------------------------------------------------------------------------------------- 23 Bi 1 2.819450446607265e+01 2.819450446609364e+01 2.09823e-11 5.99556e-11 2 -2.137352710755887e+01 -2.137352710755033e+01 8.54072e-12 1.69003e-11 3 1.914328579724329e+00 1.914328579723105e+00 1.22391e-12 1.44571e-11 ----------------------------------------------------------------------------------------------------- 24 Bi 1 -3.428388103941596e+01 -3.428388103944572e+01 2.97575e-11 2.15721e-11 2 2.994706620819983e+01 2.994706620819425e+01 5.58131e-12 2.05986e-11 3 3.967047898059660e+00 3.967047898061716e+00 2.05524e-12 4.07283e-11 ----------------------------------------------------------------------------------------------------- 25 Bi 1 -1.046206304436769e+01 -1.046206304437178e+01 4.09628e-12 7.22906e-11 2 -1.918772573420885e+01 -1.918772573420565e+01 3.20100e-12 2.84786e-11 3 -4.140312318744739e+00 -4.140312318751563e+00 6.82387e-12 3.40536e-11 ----------------------------------------------------------------------------------------------------- 26 Bi 1 -3.099220670408070e+01 -3.099220670408575e+01 5.05551e-12 3.82734e-11 2 7.827044521832480e+00 7.827044521823249e+00 9.23084e-12 5.30012e-11 3 -3.527541778626855e+01 -3.527541778625527e+01 1.32800e-11 3.08233e-11 ----------------------------------------------------------------------------------------------------- 27 Bi 1 1.233008008957379e+01 1.233008008958130e+01 7.51754e-12 8.68692e-11 2 9.595664306791178e+00 9.595664306776737e+00 1.44418e-11 1.49567e-10 3 -3.039916066669563e+00 -3.039916066663161e+00 6.40155e-12 1.48671e-10 ----------------------------------------------------------------------------------------------------- 28 Bi 1 3.027102463543347e+00 3.027102463509022e+00 3.43250e-11 2.10929e-11 2 2.510198584801273e+00 2.510198584798406e+00 2.86704e-12 3.36611e-11 3 4.160405593876515e+00 4.160405593894748e+00 1.82334e-11 4.94706e-11 ----------------------------------------------------------------------------------------------------- 29 Bi 1 -1.461007366885737e+02 -1.461007366885628e+02 1.09424e-11 4.73506e-11 2 1.670887901162471e+02 1.670887901162457e+02 1.33582e-12 3.42197e-11 3 6.423908155949945e+01 6.423908155951969e+01 2.02363e-11 8.00782e-11 ----------------------------------------------------------------------------------------------------- 30 Bi 1 1.000995173699558e+00 1.000995173689253e+00 1.03051e-11 2.24383e-11 2 1.055379505662392e+01 1.055379505661016e+01 1.37561e-11 9.23421e-11 3 -6.294734374787643e+00 -6.294734374784310e+00 3.33245e-12 5.02114e-11 ----------------------------------------------------------------------------------------------------- 31 Bi 1 -3.724447200542056e+00 -3.724447200551201e+00 9.14469e-12 1.02025e-11 2 -5.351404764210210e+00 -5.351404764215292e+00 5.08216e-12 1.86962e-11 3 7.728215256375746e+00 7.728215256384691e+00 8.94484e-12 8.01323e-11 ----------------------------------------------------------------------------------------------------- 32 Bi 1 4.208447363770834e+01 4.208447363769715e+01 1.11839e-11 3.89022e-11 2 2.300897449818480e+00 2.300897449823676e+00 5.19540e-12 7.04725e-12 3 3.883192026416024e+01 3.883192026417278e+01 1.25411e-11 8.30909e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.09363e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Bk | a0 = 4.62088012695 | (Configuration in file "config-Bk.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Bk 1 -3.286830568862506e+00 -3.286830568864374e+00 1.86828e-12 3.92442e-11 2 -2.321679144680155e+01 -2.321679144681025e+01 8.70060e-12 7.87281e-12 3 -1.927890473292754e+01 -1.927890473293143e+01 3.88667e-12 3.37721e-11 ----------------------------------------------------------------------------------------------------- 2 Bk 1 -6.815760731769956e+00 -6.815760731767890e+00 2.06590e-12 1.32921e-09 * 2 1.139578303839526e+01 1.139578303838913e+01 6.12665e-12 5.81366e-11 3 -8.822221327190228e+00 -8.822221327185243e+00 4.98446e-12 2.01474e-11 ----------------------------------------------------------------------------------------------------- 3 Bk 1 -3.622860482261167e+00 -3.622860482256495e+00 4.67182e-12 6.27440e-10 * 2 -2.111866720701646e+01 -2.111866720703134e+01 1.48859e-11 2.32951e-11 3 -1.035777898937462e+01 -1.035777898937159e+01 3.02869e-12 2.98286e-11 ----------------------------------------------------------------------------------------------------- 4 Bk 1 -2.431053516586255e+00 -2.431053516591170e+00 4.91429e-12 1.66378e-11 2 2.832951615532158e+01 2.832951615532291e+01 1.32871e-12 1.08002e-11 3 2.015202385058664e+01 2.015202385058289e+01 3.74456e-12 4.08562e-12 ----------------------------------------------------------------------------------------------------- 5 Bk 1 -1.538295601949041e+01 -1.538295601949088e+01 4.72511e-13 1.81721e-11 2 -2.167204720456400e+01 -2.167204720456614e+01 2.14229e-12 3.19211e-11 3 -1.479958180329760e+01 -1.479958180330694e+01 9.33476e-12 4.00409e-11 ----------------------------------------------------------------------------------------------------- 6 Bk 1 1.040712269487575e+01 1.040712269488320e+01 7.44649e-12 1.12959e-11 2 2.857269218874091e+01 2.857269218873635e+01 4.55458e-12 6.23217e-11 3 -1.848913353397808e+01 -1.848913353397696e+01 1.12621e-12 5.62288e-11 ----------------------------------------------------------------------------------------------------- 7 Bk 1 1.311080035987930e+01 1.311080035988956e+01 1.02620e-11 1.62750e-11 2 -1.733453081029591e+01 -1.733453081030087e+01 4.95248e-12 6.09717e-11 3 2.887637432129539e+01 2.887637432128004e+01 1.53548e-11 2.44427e-11 ----------------------------------------------------------------------------------------------------- 8 Bk 1 9.341725698431008e+00 9.341725698423703e+00 7.30438e-12 5.10099e-11 2 1.071921220342334e+01 1.071921220343315e+01 9.80904e-12 5.68292e-11 3 7.009217535588228e+00 7.009217535591622e+00 3.39373e-12 1.01794e-11 ----------------------------------------------------------------------------------------------------- 9 Bk 1 1.636550002090947e+00 1.636550002089939e+00 1.00875e-12 1.24838e-11 2 2.682603623482241e-01 2.682603623520443e-01 3.82011e-12 2.03624e-11 3 6.476563277573442e-01 6.476563277656180e-01 8.27383e-12 1.50480e-11 ----------------------------------------------------------------------------------------------------- 10 Bk 1 -1.682837725029267e+01 -1.682837725028744e+01 5.23315e-12 4.45155e-12 2 2.150609683518962e+00 2.150609683512350e+00 6.61160e-12 2.50435e-11 3 -1.320352303610526e+01 -1.320352303610184e+01 3.42126e-12 3.32427e-11 ----------------------------------------------------------------------------------------------------- 11 Bk 1 -8.331799153590712e+00 -8.331799153587315e+00 3.39639e-12 1.52447e-11 2 -2.185236571854890e+00 -2.185236571857102e+00 2.21201e-12 4.05151e-11 3 -1.407071557039254e+01 -1.407071557040114e+01 8.59934e-12 1.19192e-10 ----------------------------------------------------------------------------------------------------- 12 Bk 1 -9.570598824869210e-02 -9.570598825348296e-02 4.79086e-12 5.60512e-09 * 2 -1.743288765594685e+00 -1.743288765592781e+00 1.90425e-12 4.11580e-11 3 -1.500736491561118e+00 -1.500736491574118e+00 1.30005e-11 2.40095e-11 ----------------------------------------------------------------------------------------------------- 13 Bk 1 -1.354428008366803e+00 -1.354428008368609e+00 1.80633e-12 4.65947e-11 2 -7.953351502795678e+00 -7.953351502782150e+00 1.35278e-11 7.73888e-11 3 -1.373704032816857e+00 -1.373704032812251e+00 4.60676e-12 2.02387e-11 ----------------------------------------------------------------------------------------------------- 14 Bk 1 7.595717780404116e+00 7.595717780405303e+00 1.18661e-12 1.62714e-12 2 2.434540659443895e+00 2.434540659445100e+00 1.20526e-12 1.06430e-11 3 -4.497060707829862e+00 -4.497060707824055e+00 5.80691e-12 7.25180e-11 ----------------------------------------------------------------------------------------------------- 15 Bk 1 4.736309503745254e+00 4.736309503748098e+00 2.84395e-12 1.94778e-11 2 2.213731701553281e+00 2.213731701548678e+00 4.60343e-12 1.62932e-11 3 -4.615358350107436e+00 -4.615358350107564e+00 1.27898e-13 1.23466e-11 ----------------------------------------------------------------------------------------------------- 16 Bk 1 1.254091691884253e+01 1.254091691884779e+01 5.25446e-12 2.04405e-11 2 3.321102121868785e+00 3.321102121860704e+00 8.08020e-12 1.23004e-11 3 1.940277263641703e+01 1.940277263641190e+01 5.12657e-12 5.71632e-12 ----------------------------------------------------------------------------------------------------- 17 Bk 1 -2.157801768776459e+00 -2.157801768776449e+00 1.06581e-14 1.63398e-11 2 -2.913860096502920e+00 -2.913860096524497e+00 2.15770e-11 2.41247e-11 3 6.744838483921629e+00 6.744838483920542e+00 1.08624e-12 6.20091e-11 ----------------------------------------------------------------------------------------------------- 18 Bk 1 -1.182715538206880e+01 -1.182715538207555e+01 6.75549e-12 2.25118e-11 2 2.043186370688529e+01 2.043186370689754e+01 1.22498e-11 9.05445e-11 3 1.087873242763551e+01 1.087873242763171e+01 3.80140e-12 5.43547e-11 ----------------------------------------------------------------------------------------------------- 19 Bk 1 -5.666918624755095e+00 -5.666918624762665e+00 7.56994e-12 7.47491e-12 2 -1.080916245705477e+00 -1.080916245694338e+00 1.11386e-11 2.46596e-11 3 7.706465501044609e+00 7.706465501051293e+00 6.68354e-12 1.00394e-10 ----------------------------------------------------------------------------------------------------- 20 Bk 1 -1.492028893248856e+01 -1.492028893248069e+01 7.86748e-12 4.77970e-10 * 2 -3.321104938370355e+01 -3.321104938369417e+01 9.37916e-12 3.75024e-11 3 1.864743257462317e+01 1.864743257462721e+01 4.03233e-12 7.94032e-12 ----------------------------------------------------------------------------------------------------- 21 Bk 1 1.474009538826152e+01 1.474009538825468e+01 6.84430e-12 4.50324e-11 2 -6.691196130941339e+00 -6.691196130946183e+00 4.84413e-12 3.60707e-11 3 -4.142061919387952e+00 -4.142061919381929e+00 6.02274e-12 5.33005e-11 ----------------------------------------------------------------------------------------------------- 22 Bk 1 2.095006811890964e+00 2.095006811893604e+00 2.64055e-12 1.81446e-11 2 -5.250394754029156e+00 -5.250394754021837e+00 7.31859e-12 2.98321e-11 3 -8.828201244191844e+00 -8.828201244203377e+00 1.15339e-11 5.72271e-11 ----------------------------------------------------------------------------------------------------- 23 Bk 1 -5.981152946698235e-01 -5.981152946707198e-01 8.96283e-13 5.54592e-10 * 2 -3.086893791093398e-01 -3.086893791016706e-01 7.66920e-12 5.42499e-11 3 9.437320009562744e-01 9.437320009595084e-01 3.23397e-12 2.02659e-11 ----------------------------------------------------------------------------------------------------- 24 Bk 1 -1.185373227044390e+01 -1.185373227044259e+01 1.31095e-12 4.82263e-11 2 -7.956126252171579e+00 -7.956126252177990e+00 6.41087e-12 2.02149e-11 3 4.355041913365414e+00 4.355041913370647e+00 5.23315e-12 6.71925e-11 ----------------------------------------------------------------------------------------------------- 25 Bk 1 -9.148485638922178e+00 -9.148485638931971e+00 9.79306e-12 5.96998e-11 2 7.745372880040005e+00 7.745372880031565e+00 8.44036e-12 3.69687e-11 3 -4.368115728242575e+01 -4.368115728243018e+01 4.43379e-12 6.15046e-11 ----------------------------------------------------------------------------------------------------- 26 Bk 1 -5.568872648731347e+00 -5.568872648722463e+00 8.88356e-12 1.00465e-10 2 5.738677137467844e+00 5.738677137466694e+00 1.15019e-12 4.62084e-11 3 6.985777455036890e+00 6.985777455028462e+00 8.42793e-12 3.29408e-11 ----------------------------------------------------------------------------------------------------- 27 Bk 1 4.272092253864936e+01 4.272092253865953e+01 1.01679e-11 7.61489e-11 2 2.505281929068055e+00 2.505281929065380e+00 2.67519e-12 7.24327e-11 3 1.117417160633342e+01 1.117417160633334e+01 8.17124e-14 4.09610e-11 ----------------------------------------------------------------------------------------------------- 28 Bk 1 -1.406946397341426e+01 -1.406946397340874e+01 5.51559e-12 2.29363e-11 2 2.235408410119208e+01 2.235408410119082e+01 1.26121e-12 4.55600e-11 3 8.989471199869232e+00 8.989471199869611e+00 3.78364e-13 6.75016e-11 ----------------------------------------------------------------------------------------------------- 29 Bk 1 1.026950107681998e+01 1.026950107680920e+01 1.07878e-11 3.14309e-11 2 -4.086644532680030e+00 -4.086644532694958e+00 1.49276e-11 3.77831e-11 3 1.473002538686437e+01 1.473002538687375e+01 9.38449e-12 2.64073e-11 ----------------------------------------------------------------------------------------------------- 30 Bk 1 -2.067647722585916e-01 -2.067647722581593e-01 4.32321e-13 1.93062e-11 2 -3.063694739067938e-02 -3.063694739323440e-02 2.55502e-12 4.82851e-11 3 -1.359055499160334e+00 -1.359055499157620e+00 2.71361e-12 2.04952e-11 ----------------------------------------------------------------------------------------------------- 31 Bk 1 6.861467532515611e+00 6.861467532511006e+00 4.60521e-12 6.32019e-11 2 1.083237404005700e+01 1.083237404005673e+01 2.68230e-13 2.32419e-11 3 2.777102217489248e+00 2.777102217494304e+00 5.05596e-12 5.15818e-11 ----------------------------------------------------------------------------------------------------- 32 Bk 1 -1.888765280408152e+00 -1.888765280402944e+00 5.20761e-12 2.91276e-11 2 -2.259674678167294e+00 -2.259674678161582e+00 5.71232e-12 6.24683e-11 3 -1.001640918037377e+00 -1.001640918037937e+00 5.59996e-13 3.90459e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 30, direction = 2: |F_model - F_numer| error = --------------------------------- = 8.33968e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Br | a0 = 3.30063343048 | (Configuration in file "config-Br.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Br 1 1.042700085171648e+00 1.042700085171561e+00 8.72635e-14 1.53335e-11 2 2.451073521382173e+00 2.451073521383024e+00 8.51319e-13 2.45901e-11 3 1.863337964869887e+00 1.863337964869161e+00 7.25864e-13 4.41336e-12 ----------------------------------------------------------------------------------------------------- 2 Br 1 2.986397782561367e+01 2.986397782561112e+01 2.54730e-12 2.56907e-10 * 2 -2.143235855647697e+01 -2.143235855647785e+01 8.73968e-13 8.55849e-12 3 -2.557987645790201e+01 -2.557987645789984e+01 2.16716e-12 9.41114e-12 ----------------------------------------------------------------------------------------------------- 3 Br 1 -1.762163227398834e+02 -1.762163227398824e+02 9.66338e-13 3.40492e-11 2 -6.567272040708193e+01 -6.567272040708198e+01 5.68434e-14 1.10845e-11 3 1.298593750657078e+02 1.298593750656963e+02 1.14539e-11 3.97335e-11 ----------------------------------------------------------------------------------------------------- 4 Br 1 -5.324151944112906e+01 -5.324151944112953e+01 4.68958e-13 1.34577e-11 2 -5.261936901544323e+01 -5.261936901544578e+01 2.55085e-12 4.67537e-12 3 1.065828318520470e+01 1.065828318520744e+01 2.73737e-12 2.59678e-09 * ----------------------------------------------------------------------------------------------------- 5 Br 1 1.391724029677545e+02 1.391724029677445e+02 1.00044e-11 1.83888e-11 2 -8.060520647212259e+00 -8.060520647208334e+00 3.92575e-12 3.22746e-11 3 -1.317477478529586e+02 -1.317477478529678e+02 9.20863e-12 7.77334e-11 ----------------------------------------------------------------------------------------------------- 6 Br 1 -3.862106555030613e+00 -3.862106555031063e+00 4.49862e-13 1.12892e-11 2 -3.687913012480943e+01 -3.687913012480799e+01 1.44240e-12 3.12639e-12 3 -3.612991322352166e+01 -3.612991322351895e+01 2.71427e-12 1.95826e-11 ----------------------------------------------------------------------------------------------------- 7 Br 1 1.692631712261493e+00 1.692631712261653e+00 1.60094e-13 1.09153e-11 2 -6.115147878689837e+00 -6.115147878690905e+00 1.06848e-12 9.53548e-12 3 -2.038956883728554e+00 -2.038956883730433e+00 1.87939e-12 8.48654e-13 ----------------------------------------------------------------------------------------------------- 8 Br 1 1.321945398834063e+02 1.321945398833867e+02 1.96394e-11 9.27116e-11 2 2.300699259018789e+01 2.300699259018873e+01 8.38440e-13 1.64171e-11 3 -1.136677301450538e+02 -1.136677301450516e+02 2.25953e-12 1.50493e-11 ----------------------------------------------------------------------------------------------------- 9 Br 1 -6.262431398283675e+01 -6.262431398283622e+01 5.25802e-13 3.95417e-11 2 6.021168205924249e+01 6.021168205924166e+01 8.31335e-13 1.28537e-11 3 -5.475783873914111e+01 -5.475783873913807e+01 3.04112e-12 3.65077e-11 ----------------------------------------------------------------------------------------------------- 10 Br 1 -8.113044584494973e+01 -8.113044584495017e+01 4.40536e-13 7.92966e-12 2 5.576003760340603e+01 5.576003760340070e+01 5.33618e-12 1.75575e-11 3 -4.937252925745283e+01 -4.937252925744995e+01 2.88480e-12 4.84661e-11 ----------------------------------------------------------------------------------------------------- 11 Br 1 3.770123454349422e+01 3.770123454349452e+01 3.05533e-13 7.70939e-12 2 1.477399427864582e+01 1.477399427864383e+01 1.98774e-12 6.25988e-12 3 5.333525232168991e+01 5.333525232169104e+01 1.12976e-12 2.45969e-10 * ----------------------------------------------------------------------------------------------------- 12 Br 1 2.506306854565223e+00 2.506306854568326e+00 3.10241e-12 3.04068e-11 2 2.331105429505413e+02 2.331105429504644e+02 7.69376e-11 2.84302e-10 * 3 -2.587905806211397e+02 -2.587905806211414e+02 1.76215e-12 3.97904e-11 ----------------------------------------------------------------------------------------------------- 13 Br 1 3.664426446831758e+01 3.664426446832776e+01 1.01821e-11 8.95710e-11 2 -5.518600417367767e+01 -5.518600417368137e+01 3.69482e-12 1.35927e-11 3 -1.974202486243417e+01 -1.974202486243454e+01 3.62377e-13 9.48219e-12 ----------------------------------------------------------------------------------------------------- 14 Br 1 1.233196067548325e+01 1.233196067548566e+01 2.40341e-12 2.50822e-12 2 1.581887357232057e+01 1.581887357232147e+01 8.93507e-13 6.42508e-12 3 -7.441717001399510e+00 -7.441717001399300e+00 2.09610e-13 2.58900e-10 * ----------------------------------------------------------------------------------------------------- 15 Br 1 -6.534837183259220e-01 -6.534837183255161e-01 4.05898e-13 2.23078e-11 2 3.566818574244137e+01 3.566818574244034e+01 1.03739e-12 1.36993e-11 3 4.834565565591135e+01 4.834565565591258e+01 1.22924e-12 1.84109e-10 * ----------------------------------------------------------------------------------------------------- 16 Br 1 6.555709924004378e+01 6.555709924004861e+01 4.83169e-12 1.02460e-11 2 2.255596739370151e+00 2.255596739371421e+00 1.26921e-12 1.67155e-11 3 2.740401710342530e+01 2.740401710342327e+01 2.02505e-12 2.20588e-11 ----------------------------------------------------------------------------------------------------- 17 Br 1 -1.911361931767878e+00 -1.911361931769388e+00 1.50946e-12 2.57816e-10 * 2 2.661362728391348e+00 2.661362728397975e+00 6.62714e-12 2.50209e-11 3 -1.377346401601218e+01 -1.377346401601858e+01 6.40021e-12 4.39169e-11 ----------------------------------------------------------------------------------------------------- 18 Br 1 -8.803699919989890e+01 -8.803699919989631e+01 2.58638e-12 6.10214e-11 2 -3.139085212872975e+00 -3.139085212871469e+00 1.50679e-12 7.14850e-12 3 1.158138855754133e+02 1.158138855754260e+02 1.27187e-11 4.22915e-11 ----------------------------------------------------------------------------------------------------- 19 Br 1 1.812020695220884e+02 1.812020695220814e+02 7.02016e-12 3.93925e-11 2 -2.370988702548560e+02 -2.370988702548551e+02 9.09495e-13 1.56206e-10 * 3 7.105965601496463e+00 7.105965601488786e+00 7.67653e-12 3.15064e-11 ----------------------------------------------------------------------------------------------------- 20 Br 1 -1.914397353536229e+02 -1.914397353536213e+02 1.59162e-12 3.86819e-11 2 2.045386963764431e+02 2.045386963764645e+02 2.14584e-11 1.20878e-10 3 -1.495675673074204e+00 -1.495675673077714e+00 3.50964e-12 4.78750e-11 ----------------------------------------------------------------------------------------------------- 21 Br 1 -8.739958585855489e+01 -8.739958585856172e+01 6.83542e-12 6.90648e-12 2 -1.615601805324629e+02 -1.615601805324671e+02 4.17799e-12 3.68345e-11 3 -9.817916624020526e+01 -9.817916624021133e+01 6.06803e-12 1.42819e-11 ----------------------------------------------------------------------------------------------------- 22 Br 1 8.605385827565186e+01 8.605385827563691e+01 1.49498e-11 2.88196e-11 2 8.221262845809241e+01 8.221262845809339e+01 9.80549e-13 2.15294e-11 3 -6.020387208346082e+01 -6.020387208345658e+01 4.23483e-12 3.11644e-11 ----------------------------------------------------------------------------------------------------- 23 Br 1 4.761132474432743e+01 4.761132474432824e+01 8.10019e-13 1.25908e-11 2 -5.031868289908525e+01 -5.031868289908510e+01 1.42109e-13 2.54836e-10 * 3 7.144874853459200e+01 7.144874853460863e+01 1.66267e-11 2.20552e-11 ----------------------------------------------------------------------------------------------------- 24 Br 1 -4.405193330259726e+01 -4.405193330260052e+01 3.26139e-12 1.57101e-11 2 9.694148487248539e+01 9.694148487247513e+01 1.02602e-11 2.74269e-11 3 1.045429181232865e+02 1.045429181232533e+02 3.32392e-11 1.31479e-10 * ----------------------------------------------------------------------------------------------------- 25 Br 1 -1.992031492368580e+01 -1.992031492368598e+01 1.81188e-13 8.30731e-11 2 -2.356271610252566e+02 -2.356271610253450e+02 8.83631e-11 2.21405e-10 * 3 2.334210022281386e+02 2.334210022281372e+02 1.42109e-12 6.08793e-11 ----------------------------------------------------------------------------------------------------- 26 Br 1 -1.430083059815884e+01 -1.430083059815428e+01 4.55991e-12 3.36708e-11 2 -4.160925700264177e+00 -4.160925700262696e+00 1.48148e-12 2.84412e-11 3 3.373550898325495e+01 3.373550898325394e+01 1.00897e-12 3.07878e-11 ----------------------------------------------------------------------------------------------------- 27 Br 1 7.248398622276268e+01 7.248398622275451e+01 8.17124e-12 1.00059e-10 2 2.160599056102995e+00 2.160599056100897e+00 2.09832e-12 1.78844e-11 3 1.108678946205712e+01 1.108678946206233e+01 5.21361e-12 1.83675e-11 ----------------------------------------------------------------------------------------------------- 28 Br 1 -2.509340068207424e+01 -2.509340068207568e+01 1.43885e-12 8.99547e-12 2 3.987114530562004e+01 3.987114530561723e+01 2.80664e-12 5.77671e-12 3 1.288077483004717e+00 1.288077483004633e+00 8.48210e-14 2.13447e-11 ----------------------------------------------------------------------------------------------------- 29 Br 1 8.686620749279845e+00 8.686620749278363e+00 1.48148e-12 1.97709e-11 2 6.124178228190240e+01 6.124178228190230e+01 9.94760e-14 1.26832e-11 3 1.832398352193267e+01 1.832398352193976e+01 7.09122e-12 7.94032e-12 ----------------------------------------------------------------------------------------------------- 30 Br 1 1.208824504314725e+01 1.208824504314579e+01 1.45661e-12 1.38893e-11 2 -1.317511706590462e+00 -1.317511706588317e+00 2.14517e-12 1.21656e-11 3 -1.989267215446531e+01 -1.989267215446431e+01 9.98313e-13 5.63460e-12 ----------------------------------------------------------------------------------------------------- 31 Br 1 3.968782803939410e+00 3.968782803941085e+00 1.67466e-12 1.19436e-10 2 9.961305972566496e+00 9.961305972564283e+00 2.21334e-12 1.95577e-12 3 1.243833480704284e+01 1.243833480704310e+01 2.59348e-13 9.21929e-12 ----------------------------------------------------------------------------------------------------- 32 Br 1 -2.091965148479248e+01 -2.091965148479389e+01 1.40332e-12 3.79892e-11 2 -3.458315974362410e+00 -3.458315974363513e+00 1.10312e-12 3.31557e-12 3 1.214262959492155e+01 1.214262959492064e+01 9.13047e-13 1.33511e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 17, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.49013e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = C | a0 = 2.09040355682 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -6.092660340690208e+00 -6.092660340848504e+00 1.58296e-10 5.43428e-09 2 -1.024461135100981e+01 -1.024461135152460e+01 5.14786e-10 1.98181e-09 3 1.094650391809016e+01 1.094650391813679e+01 4.66329e-11 1.57419e-09 ----------------------------------------------------------------------------------------------------- 2 C 1 1.115405329208347e+04 1.115405329208248e+04 9.91349e-10 2.31012e-09 2 -1.711885974047934e+04 -1.711885974047948e+04 1.34605e-10 3.61215e-08 * 3 4.312431968166880e+03 4.312431968166868e+03 1.27329e-11 1.01682e-09 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.276716177505029e+02 -1.276716177503615e+02 1.41370e-10 2.32744e-09 2 -7.611183273550888e+01 -7.611183273628339e+01 7.74506e-10 9.33611e-10 3 -1.995437964773325e+02 -1.995437964775091e+02 1.76613e-10 6.38229e-09 ----------------------------------------------------------------------------------------------------- 4 C 1 -1.262225222537249e+03 -1.262225222537379e+03 1.29603e-10 1.36470e-09 2 -2.685423464854688e+01 -2.685423464859142e+01 4.45333e-11 3.31458e-10 3 1.415043438917915e+03 1.415043438917742e+03 1.73031e-10 7.46013e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -8.678991717753298e+01 -8.678991717757938e+01 4.63984e-11 1.11309e-09 2 -8.701192349646146e+00 -8.701192349728766e+00 8.26201e-11 2.25350e-09 3 -6.097576482819171e+01 -6.097576482810327e+01 8.84413e-11 7.83253e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 8.418465786631649e+02 8.418465786628839e+02 2.81034e-10 1.23927e-08 2 1.256939388235516e+03 1.256939388235656e+03 1.39607e-10 1.53454e-09 3 -2.070952060472276e+03 -2.070952060472823e+03 5.46606e-10 4.54293e-09 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.058065372511940e+03 -2.058065372511331e+03 6.09361e-10 4.78030e-09 2 -5.195018698964884e+03 -5.195018698965187e+03 3.03771e-10 2.93130e-09 3 -2.651462633986222e+03 -2.651462633986595e+03 3.73802e-10 9.41600e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 -1.927140322125502e+03 -1.927140322126333e+03 8.31506e-10 3.56158e-09 2 -2.482975275110651e+03 -2.482975275110668e+03 1.63709e-11 2.70211e-09 3 -4.176718661724558e+03 -4.176718661725120e+03 5.62068e-10 4.91764e-09 ----------------------------------------------------------------------------------------------------- 9 C 1 -9.803582208189626e+03 -9.803582208186868e+03 2.75759e-09 4.21460e-09 2 1.722151939457551e+04 1.722151939457000e+04 5.51154e-09 5.75055e-08 * 3 -5.704889789168436e+03 -5.704889789168708e+03 2.71939e-10 8.89486e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -3.776280231086606e+01 -3.776280231182537e+01 9.59311e-10 2.02360e-09 2 9.214276577193640e+01 9.214276577193678e+01 3.83693e-13 4.11426e-09 3 -3.731927400199918e+01 -3.731927400249262e+01 4.93436e-10 5.04028e-09 ----------------------------------------------------------------------------------------------------- 11 C 1 6.843508535269018e+01 6.843508535227804e+01 4.12143e-10 6.04906e-09 2 -1.348119220799719e+03 -1.348119220799686e+03 3.34239e-11 1.96840e-08 * 3 -1.384165000633328e+03 -1.384165000633747e+03 4.19050e-10 1.64414e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.538223041582616e+02 -2.538223041583046e+02 4.30020e-11 8.40821e-08 * 2 1.065940351176930e+02 1.065940351177788e+02 8.58336e-11 1.73426e-09 3 -4.261833294443822e+01 -4.261833294378572e+01 6.52498e-10 1.36701e-09 ----------------------------------------------------------------------------------------------------- 13 C 1 -3.545455734204092e+02 -3.545455734193682e+02 1.04097e-09 2.93028e-10 2 -1.502663226325919e+02 -1.502663226327279e+02 1.36026e-10 5.03604e-09 3 -2.409233952968345e+02 -2.409233952962633e+02 5.71191e-10 2.28033e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 -2.340503230256453e+02 -2.340503230254544e+02 1.90965e-10 2.66382e-09 2 5.037272260975343e+03 5.037272260975847e+03 5.03860e-10 2.83944e-09 3 -4.863717711245177e+03 -4.863717711245316e+03 1.38243e-10 2.59752e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 5.650320994713659e+02 5.650320994714510e+02 8.51514e-11 3.35706e-09 2 -5.446664524418797e+03 -5.446664524418130e+03 6.66660e-10 4.66844e-09 3 4.457372282055167e+03 4.457372282055350e+03 1.83718e-10 4.84124e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -4.842187274152372e+03 -4.842187274153499e+03 1.12686e-09 4.10728e-09 2 1.572394276422225e+03 1.572394276423706e+03 1.48066e-09 2.94244e-09 3 -3.627397816061431e+03 -3.627397816061258e+03 1.72349e-10 2.30148e-09 ----------------------------------------------------------------------------------------------------- 17 C 1 -7.414159538806392e+01 -7.414159538808516e+01 2.12452e-11 3.88803e-09 2 -8.513105226703711e+01 -8.513105226688411e+01 1.52994e-10 4.60984e-09 3 -3.892220704084387e+01 -3.892220704084556e+01 1.69109e-12 8.85954e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 1.551130355246602e+03 1.551130355246751e+03 1.49612e-10 7.72570e-09 2 -1.019935076276963e+03 -1.019935076278938e+03 1.97429e-09 5.71492e-09 3 -8.548570107435303e+02 -8.548570107438327e+02 3.02407e-10 3.25895e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 -1.542475244589285e+02 -1.542475244589623e+02 3.38787e-11 1.94194e-09 2 -1.191126801149353e+02 -1.191126801156768e+02 7.41451e-10 2.27845e-09 3 2.517164967048791e+02 2.517164967050555e+02 1.76357e-10 1.05618e-09 ----------------------------------------------------------------------------------------------------- 20 C 1 -3.053259959898461e+03 -3.053259959897827e+03 6.34373e-10 3.96381e-08 * 2 -2.881727661668214e+03 -2.881727661668295e+03 8.09450e-11 4.38013e-09 3 4.634553659434473e+03 4.634553659435879e+03 1.40608e-09 9.98989e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 6.065469137576847e+02 6.065469137580263e+02 3.41629e-10 3.41515e-10 2 -4.442141547939042e+02 -4.442141547924070e+02 1.49720e-09 2.45353e-09 3 -3.368121373648872e+02 -3.368121373649335e+02 4.63274e-11 1.67741e-08 ----------------------------------------------------------------------------------------------------- 22 C 1 2.676691076829846e+03 2.676691076828840e+03 1.00590e-09 3.83807e-09 2 3.356896789265439e+03 3.356896789265124e+03 3.15595e-10 4.83305e-09 3 5.143077319234892e+03 5.143077319234954e+03 6.18456e-11 7.15772e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 1.565166927563642e+02 1.565166927564208e+02 5.66160e-11 1.07420e-09 2 -3.522684245933495e+01 -3.522684245923820e+01 9.67546e-11 8.96605e-10 3 1.070255370975730e+02 1.070255370973932e+02 1.79810e-10 3.36213e-09 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.292003105513380e+02 -1.292003105519722e+02 6.34202e-10 9.82831e-09 2 -3.520898679262621e+03 -3.520898679262608e+03 1.27329e-11 1.03410e-09 3 3.365901428137139e+03 3.365901428137889e+03 7.49878e-10 5.76256e-09 ----------------------------------------------------------------------------------------------------- 25 C 1 4.002383342999989e+02 4.002383342987538e+02 1.24510e-09 2.78476e-09 2 4.047866740422949e+03 4.047866740423065e+03 1.15506e-10 1.36515e-09 3 -4.587962993628489e+03 -4.587962993626802e+03 1.68711e-09 1.05711e-08 ----------------------------------------------------------------------------------------------------- 26 C 1 -5.198789931425149e+02 -5.198789931423919e+02 1.23009e-10 4.11387e-09 2 1.180688007943231e+03 1.180688007942399e+03 8.31733e-10 2.81125e-09 3 1.720691583047117e+03 1.720691583046827e+03 2.90356e-10 6.88942e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 8.823027238989823e+02 8.823027238991863e+02 2.03954e-10 3.78327e-09 2 -2.180289874980874e+02 -2.180289874978155e+02 2.71967e-10 8.91802e-09 3 9.204807109029970e+02 9.204807109027898e+02 2.07137e-10 8.49229e-09 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.602728654856296e+02 -2.602728654853789e+02 2.50679e-10 2.46837e-09 2 6.181757313883143e+02 6.181757313889121e+02 5.97879e-10 9.85665e-09 3 -3.264043686878652e+01 -3.264043686869373e+01 9.27898e-11 1.56547e-09 ----------------------------------------------------------------------------------------------------- 29 C 1 2.536291838989236e+02 2.536291838993096e+02 3.85995e-10 7.41392e-09 2 6.187274427711684e+03 6.187274427711347e+03 3.37423e-10 9.47330e-09 3 1.551168314298941e+02 1.551168314296508e+02 2.43347e-10 7.10793e-07 * ----------------------------------------------------------------------------------------------------- 30 C 1 5.645802263046784e+03 5.645802263046041e+03 7.43057e-10 5.66342e-09 2 -9.420871695373413e+02 -9.420871695380798e+02 7.38510e-10 4.12933e-09 3 3.580005533592524e+03 3.580005533592442e+03 8.13998e-11 4.35375e-09 ----------------------------------------------------------------------------------------------------- 31 C 1 7.129463230643073e+02 7.129463230650076e+02 7.00311e-10 1.37288e-09 2 2.951791975022554e+02 2.951791975030879e+02 8.32529e-10 2.21439e-09 3 3.857644419130682e+02 3.857644419116864e+02 1.38175e-09 2.26549e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.302340757446490e+02 -3.302340757435864e+02 1.06257e-09 5.85163e-09 2 1.572349420370399e+02 1.572349420369452e+02 9.46727e-11 3.56255e-09 3 4.517512879341577e+02 4.517512879345495e+02 3.91822e-10 1.39102e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = --------------------------------- = 5.02495e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ca | a0 = 4.84091567993 | (Configuration in file "config-Ca.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 -8.693383796140224e-02 -8.693383796329918e-02 1.89694e-12 1.29335e-12 2 6.968864353188475e-03 6.968864352931019e-03 2.57456e-13 2.73589e-12 3 -1.289423266221278e-01 -1.289423266219100e-01 2.17826e-13 3.30339e-12 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -1.932472198878037e+00 -1.932472198878052e+00 1.55431e-14 6.68798e-13 2 -6.484260673145193e-01 -6.484260673148234e-01 3.04090e-13 3.38807e-12 3 -5.943668348714832e-01 -5.943668348714201e-01 6.31717e-14 1.12077e-12 ----------------------------------------------------------------------------------------------------- 3 Ca 1 -3.042975698453106e+00 -3.042975698451863e+00 1.24301e-12 8.19478e-12 2 -1.299000336786250e+00 -1.299000336786110e+00 1.40332e-13 3.44302e-12 3 2.870206578943270e+00 2.870206578942623e+00 6.47038e-13 5.07017e-12 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -1.121352819465516e+00 -1.121352819465046e+00 4.69624e-13 3.54650e-12 2 9.626628718060892e-01 9.626628718058946e-01 1.94622e-13 1.99052e-12 3 -1.559827676963100e+00 -1.559827676962793e+00 3.06866e-13 3.99725e-12 ----------------------------------------------------------------------------------------------------- 5 Ca 1 3.023772176640784e+00 3.023772176640694e+00 9.01501e-14 4.12070e-12 2 -4.601637967902826e-01 -4.601637967906672e-01 3.84581e-13 3.53817e-12 3 -2.428974298819699e+00 -2.428974298819421e+00 2.78444e-13 2.74758e-12 ----------------------------------------------------------------------------------------------------- 6 Ca 1 3.254786120621954e-02 3.254786120593699e-02 2.82552e-13 1.90156e-12 2 -3.357360466744771e-02 -3.357360466759147e-02 1.43760e-13 2.86936e-12 3 1.998609207755615e-01 1.998609207755904e-01 2.88936e-14 2.74264e-12 ----------------------------------------------------------------------------------------------------- 7 Ca 1 -1.914242863408703e-01 -1.914242863405237e-01 3.46639e-13 1.71599e-12 2 -4.154992653308717e-01 -4.154992653315993e-01 7.27640e-13 1.73273e-12 3 -4.125507096436975e-01 -4.125507096437329e-01 3.53606e-14 8.47933e-13 ----------------------------------------------------------------------------------------------------- 8 Ca 1 1.086912783853821e+00 1.086912783853431e+00 3.89688e-13 1.19371e-12 2 1.578650729128855e-01 1.578650729124152e-01 4.70318e-13 7.25975e-12 3 -6.806381698355999e-01 -6.806381698352100e-01 3.89910e-13 3.20921e-12 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -2.140395019219923e-01 -2.140395019220686e-01 7.62723e-14 6.21058e-11 * 2 -7.560877107200199e-01 -7.560877107200376e-01 1.76525e-14 4.33331e-12 3 -1.969644820111243e-01 -1.969644820113701e-01 2.45776e-13 1.24256e-12 ----------------------------------------------------------------------------------------------------- 10 Ca 1 -2.551034431677127e-01 -2.551034431686576e-01 9.44855e-13 2.68519e-12 2 8.365937674374011e-01 8.365937674371831e-01 2.18048e-13 1.09757e-12 3 -2.000960763856803e-01 -2.000960763858647e-01 1.84325e-13 1.96146e-12 ----------------------------------------------------------------------------------------------------- 11 Ca 1 -2.370730871150958e+00 -2.370730871150948e+00 1.02141e-14 4.84768e-12 2 -1.052259882086621e+00 -1.052259882087492e+00 8.71303e-13 1.33249e-12 3 -1.647819355118486e+00 -1.647819355118956e+00 4.70735e-13 1.79856e-12 ----------------------------------------------------------------------------------------------------- 12 Ca 1 1.717706127641049e-01 1.717706127650637e-01 9.58789e-13 1.48176e-12 2 2.096871546701454e+00 2.096871546701184e+00 2.70450e-13 3.12372e-12 3 -1.668808703655832e+00 -1.668808703656828e+00 9.96092e-13 4.92029e-12 ----------------------------------------------------------------------------------------------------- 13 Ca 1 1.902442295587708e+00 1.902442295587258e+00 4.50306e-13 1.57052e-12 2 1.258108326152983e+00 1.258108326153080e+00 9.68114e-14 1.15952e-12 3 -2.732753394171938e-02 -2.732753394127868e-02 4.40700e-13 5.44331e-12 ----------------------------------------------------------------------------------------------------- 14 Ca 1 -1.511295130820265e-01 -1.511295130821178e-01 9.12048e-14 8.85339e-12 2 4.581892294202997e-01 4.581892294207113e-01 4.11560e-13 3.66451e-12 3 -5.479669220617803e-01 -5.479669220633542e-01 1.57385e-12 4.25959e-12 ----------------------------------------------------------------------------------------------------- 15 Ca 1 -1.784484237077448e-01 -1.784484237076417e-01 1.03112e-13 7.55387e-12 2 -5.194162276145382e-01 -5.194162276144515e-01 8.67084e-14 5.62472e-12 3 5.804272416918903e-01 5.804272416926616e-01 7.71272e-13 3.47178e-12 ----------------------------------------------------------------------------------------------------- 16 Ca 1 1.804877881441152e+00 1.804877881439975e+00 1.17684e-12 2.27929e-12 2 1.326959263749853e+00 1.326959263749542e+00 3.11307e-13 4.38871e-12 3 -1.594328392180536e+00 -1.594328392180215e+00 3.21521e-13 2.35634e-12 ----------------------------------------------------------------------------------------------------- 17 Ca 1 -1.644915982329380e+00 -1.644915982329489e+00 1.09246e-13 5.96279e-12 2 -1.968758546054756e+00 -1.968758546054078e+00 6.77680e-13 5.86864e-13 3 3.869156258851202e-01 3.869156258850693e-01 5.08482e-14 9.17066e-12 ----------------------------------------------------------------------------------------------------- 18 Ca 1 1.913720024423471e+00 1.913720024422664e+00 8.07132e-13 1.22748e-11 2 2.922882311780072e+00 2.922882311779407e+00 6.64802e-13 1.77236e-12 3 7.566191801228440e-01 7.566191801225062e-01 3.37841e-13 3.40206e-12 ----------------------------------------------------------------------------------------------------- 19 Ca 1 -5.065712479697352e-01 -5.065712479699401e-01 2.04947e-13 2.25886e-12 2 -6.564264528433187e-01 -6.564264528437556e-01 4.36873e-13 5.95868e-12 3 1.158460219319364e+00 1.158460219318940e+00 4.24549e-13 1.32849e-12 ----------------------------------------------------------------------------------------------------- 20 Ca 1 -1.118118605525157e+00 -1.118118605527499e+00 2.34213e-12 3.20188e-12 2 -8.903052382483317e-01 -8.903052382484253e-01 9.35918e-14 4.07185e-12 3 1.220113289076870e-01 1.220113289077923e-01 1.05360e-13 5.21282e-12 ----------------------------------------------------------------------------------------------------- 21 Ca 1 1.059637070949117e+00 1.059637070949640e+00 5.23359e-13 3.65952e-12 2 -1.217179851577516e+00 -1.217179851577093e+00 4.22773e-13 9.23421e-11 * 3 -1.011642480373206e+00 -1.011642480373207e+00 1.11022e-15 1.46172e-12 ----------------------------------------------------------------------------------------------------- 22 Ca 1 3.580943838460214e-01 3.580943838465314e-01 5.09981e-13 3.66551e-12 2 2.956874658490634e-01 2.956874658492514e-01 1.88072e-13 5.23454e-12 3 7.317319706717377e-01 7.317319706726424e-01 9.04721e-13 8.85580e-12 ----------------------------------------------------------------------------------------------------- 23 Ca 1 4.665512149461886e-01 4.665512149453249e-01 8.63754e-13 9.21430e-13 2 -1.977679214269442e-01 -1.977679214279694e-01 1.02518e-12 9.74645e-12 3 9.843444438506425e-02 9.843444438399719e-02 1.06706e-12 1.83312e-12 ----------------------------------------------------------------------------------------------------- 24 Ca 1 -2.854048973700159e-01 -2.854048973698817e-01 1.34170e-13 8.76077e-13 2 1.070383860547131e+00 1.070383860548193e+00 1.06293e-12 7.79599e-12 3 3.966620996844770e-01 3.966620996842383e-01 2.38642e-13 1.13093e-12 ----------------------------------------------------------------------------------------------------- 25 Ca 1 1.176805515139779e-01 1.176805515139628e-01 1.50296e-14 6.34143e-12 2 -2.078221641140361e+00 -2.078221641140247e+00 1.14131e-13 8.80807e-12 3 1.818564401413066e+00 1.818564401412796e+00 2.70006e-13 7.89147e-12 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -3.714378382650780e+00 -3.714378382649948e+00 8.31779e-13 3.15881e-12 2 2.856016688577629e+00 2.856016688580214e+00 2.58416e-12 8.58864e-11 * 3 1.053283162325880e+00 1.053283162326127e+00 2.46025e-13 4.04654e-12 ----------------------------------------------------------------------------------------------------- 27 Ca 1 1.084522034601978e+00 1.084522034600622e+00 1.35580e-12 5.97344e-12 2 3.878699965800598e-01 3.878699965799013e-01 1.58484e-13 3.43742e-12 3 -1.012707290116729e-01 -1.012707290119566e-01 2.83745e-13 7.70328e-12 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -5.080424728079291e-03 -5.080424728334393e-03 2.55101e-13 6.06956e-12 2 1.576088821224199e-01 1.576088821224975e-01 7.76601e-14 1.92962e-12 3 -5.589490947186871e-02 -5.589490947187948e-02 1.07692e-14 9.92616e-13 ----------------------------------------------------------------------------------------------------- 29 Ca 1 3.127476072283945e+00 3.127476072284635e+00 6.90559e-13 4.51683e-12 2 -3.179129535401185e+00 -3.179129535401177e+00 7.99361e-15 4.83880e-12 3 1.400221277708910e+00 1.400221277709115e+00 2.05613e-13 9.50104e-11 * ----------------------------------------------------------------------------------------------------- 30 Ca 1 -1.412762440647676e-01 -1.412762440655307e-01 7.63084e-13 2.02763e-12 2 2.750332128223805e-01 2.750332128225175e-01 1.37002e-13 4.90147e-12 3 -4.439884769202890e-01 -4.439884769199755e-01 3.13527e-13 1.33704e-12 ----------------------------------------------------------------------------------------------------- 31 Ca 1 3.939861744169904e-01 3.939861744188887e-01 1.89831e-12 1.83504e-11 * 2 -5.818802302245791e-01 -5.818802302241234e-01 4.55747e-13 3.57159e-12 3 4.961258706443899e-01 4.961258706449270e-01 5.37070e-13 2.41984e-12 ----------------------------------------------------------------------------------------------------- 32 Ca 1 4.163652402918003e-01 4.163652402914672e-01 3.33122e-13 3.41999e-12 2 8.843949474146309e-01 8.843949474145102e-01 1.20681e-13 5.46352e-12 3 1.231883755408641e+00 1.231883755407656e+00 9.85212e-13 1.21434e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 28, direction = 1: |F_model - F_numer| error = --------------------------------- = 5.02126e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cd | a0 = 3.96075630188 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 -1.215102715840846e-01 -1.215102715841826e-01 9.80188e-14 4.80296e-13 2 -2.937003387758906e-01 -2.937003387757859e-01 1.04694e-13 1.54432e-13 3 -3.709111730938962e-01 -3.709111730938492e-01 4.69624e-14 7.14095e-13 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -1.577065078760114e+00 -1.577065078760268e+00 1.54321e-13 1.40221e-12 2 -2.903265816327145e+00 -2.903265816326670e+00 4.75175e-13 2.38298e-12 3 -3.184391677721973e+00 -3.184391677721986e+00 1.33227e-14 3.32667e-12 * ----------------------------------------------------------------------------------------------------- 3 Cd 1 -1.526029902092070e-01 -1.526029902091592e-01 4.77951e-14 1.18242e-12 2 -6.535664429712567e-01 -6.535664429711414e-01 1.15241e-13 3.77809e-13 3 3.539048351254698e-01 3.539048351255473e-01 7.74381e-14 9.93872e-13 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -4.423012030971661e-01 -4.423012030971711e-01 4.94049e-15 4.02456e-14 2 5.614072584655287e-01 5.614072584655734e-01 4.46310e-14 4.42757e-13 3 3.534117894918170e-01 3.534117894918388e-01 2.17604e-14 1.06931e-12 ----------------------------------------------------------------------------------------------------- 5 Cd 1 1.139118955154364e-01 1.139118955154097e-01 2.66731e-14 1.45245e-13 2 -1.065850394169726e+00 -1.065850394169804e+00 7.74936e-14 3.66818e-13 3 -1.274356124627798e+00 -1.274356124627628e+00 1.70086e-13 1.02318e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 2.297129924627393e-01 2.297129924627085e-01 3.08087e-14 1.70960e-12 2 -1.814397218165441e-01 -1.814397218165400e-01 4.02456e-15 2.89324e-13 3 -4.287655831600841e-02 -4.287655831602250e-02 1.40860e-14 4.39239e-13 ----------------------------------------------------------------------------------------------------- 7 Cd 1 2.345318032729836e-01 2.345318032728392e-01 1.44385e-13 5.50088e-13 2 -5.369854153064190e-01 -5.369854153063871e-01 3.18634e-14 2.91100e-13 3 -3.227562127163638e-01 -3.227562127164134e-01 4.95159e-14 3.85747e-13 ----------------------------------------------------------------------------------------------------- 8 Cd 1 8.915425748017883e-01 8.915425748017720e-01 1.63203e-14 3.65707e-13 2 1.365438181428326e+00 1.365438181428332e+00 5.99520e-15 9.40803e-13 3 1.746167539352854e+00 1.746167539352710e+00 1.43885e-13 4.11404e-12 * ----------------------------------------------------------------------------------------------------- 9 Cd 1 -2.272572385512445e-01 -2.272572385512839e-01 3.94129e-14 7.68219e-13 2 -3.467013194088874e-01 -3.467013194088241e-01 6.32827e-14 1.03417e-13 3 -1.428681730134777e-01 -1.428681730134869e-01 9.24261e-15 8.98975e-13 ----------------------------------------------------------------------------------------------------- 10 Cd 1 4.599777010957365e-02 4.599777010966532e-02 9.16697e-14 5.39083e-13 2 2.502777001420635e-01 2.502777001420919e-01 2.84217e-14 7.84928e-14 3 -1.461227943306812e-01 -1.461227943306540e-01 2.72005e-14 6.35603e-14 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -8.233076592366522e-01 -8.233076592368715e-01 2.19380e-13 1.14553e-12 2 2.275952101365386e+00 2.275952101365428e+00 4.21885e-14 6.61693e-13 3 2.267240054065524e+00 2.267240054065528e+00 3.99680e-15 1.27143e-12 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -1.955679483525373e-01 -1.955679483524753e-01 6.19782e-14 4.29379e-14 2 1.081454982080847e-01 1.081454982080032e-01 8.14487e-14 3.79613e-13 3 -7.548557682717724e-02 -7.548557682706128e-02 1.15963e-13 3.54092e-13 ----------------------------------------------------------------------------------------------------- 13 Cd 1 1.208260748606914e+00 1.208260748606925e+00 1.11022e-14 1.01541e-12 2 1.116744575670083e+00 1.116744575670057e+00 2.62013e-14 8.94840e-13 3 -3.393053793590634e-01 -3.393053793590838e-01 2.04281e-14 1.43752e-12 ----------------------------------------------------------------------------------------------------- 14 Cd 1 2.475530215565575e-02 2.475530215544018e-02 2.15571e-13 1.83662e-13 2 1.324367141853194e-01 1.324367141854553e-01 1.35891e-13 2.63900e-13 3 -2.033779329865763e-01 -2.033779329864833e-01 9.30089e-14 1.11006e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 -3.949784189975288e-02 -3.949784189976333e-02 1.04500e-14 4.73850e-13 2 -2.230465324814912e-01 -2.230465324815409e-01 4.97380e-14 6.09290e-13 3 1.234506479453670e-01 1.234506479453941e-01 2.71866e-14 1.07878e-12 ----------------------------------------------------------------------------------------------------- 16 Cd 1 1.068532313464702e-01 1.068532313464375e-01 3.27377e-14 8.86236e-13 2 4.299020005937712e-02 4.299020005945249e-02 7.53703e-14 4.45650e-13 3 2.113680789953833e-01 2.113680789951831e-01 2.00229e-13 5.12063e-13 ----------------------------------------------------------------------------------------------------- 17 Cd 1 1.326642987858500e-03 1.326642988112960e-03 2.54460e-13 3.21028e-13 2 -7.741366815649158e-03 -7.741366815763448e-03 1.14290e-13 4.08078e-13 3 -1.067925153208335e-02 -1.067925153224900e-02 1.65659e-13 3.44365e-13 ----------------------------------------------------------------------------------------------------- 18 Cd 1 1.432278169115590e-01 1.432278169114926e-01 6.64468e-14 9.50851e-13 2 4.152508630857688e-01 4.152508630857452e-01 2.35367e-14 1.63025e-12 3 -7.548016444185007e-01 -7.548016444184520e-01 4.87388e-14 9.47020e-14 ----------------------------------------------------------------------------------------------------- 19 Cd 1 -1.344205089060529e+00 -1.344205089060764e+00 2.34701e-13 2.05258e-12 2 -1.996417890447963e+00 -1.996417890448021e+00 5.77316e-14 5.14921e-13 3 3.930367163275406e-01 3.930367163277851e-01 2.44582e-13 8.54250e-12 * ----------------------------------------------------------------------------------------------------- 20 Cd 1 -1.238697834964283e-01 -1.238697834955329e-01 8.95437e-13 9.83560e-13 2 -1.314709193968766e+00 -1.314709193968734e+00 3.15303e-14 4.60743e-13 3 1.245164080005282e+00 1.245164080004983e+00 2.98872e-13 3.92597e-12 * ----------------------------------------------------------------------------------------------------- 21 Cd 1 -1.144579713443540e+00 -1.144579713443637e+00 9.72555e-14 4.57900e-12 * 2 -6.459061957975833e-01 -6.459061957978383e-01 2.54907e-13 1.22202e-12 3 -5.982211544639735e-01 -5.982211544640526e-01 7.90479e-14 2.79332e-13 ----------------------------------------------------------------------------------------------------- 22 Cd 1 6.420471646175496e-01 6.420471646176491e-01 9.94760e-14 1.13884e-11 * 2 1.057773805029755e+00 1.057773805029699e+00 5.59552e-14 1.65934e-12 3 3.292758078052496e-01 3.292758078051059e-01 1.43663e-13 1.01058e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 6.158387859088512e-01 6.158387859088317e-01 1.95399e-14 3.83471e-13 2 -1.113964385048707e-01 -1.113964385048474e-01 2.32869e-14 1.04236e-12 3 6.255289401509435e-01 6.255289401509815e-01 3.79696e-14 7.60725e-13 ----------------------------------------------------------------------------------------------------- 24 Cd 1 1.624258011696140e+00 1.624258011696058e+00 8.26006e-14 4.72733e-13 2 1.205311690316009e+00 1.205311690315944e+00 6.48370e-14 5.41123e-13 3 4.029358589632772e-01 4.029358589634670e-01 1.89793e-13 5.88252e-13 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -2.099403623929113e-01 -2.099403623928592e-01 5.21250e-14 9.27702e-13 2 1.353734780371776e+00 1.353734780371805e+00 2.90878e-14 6.35492e-13 3 -1.254322871112552e+00 -1.254322871112179e+00 3.72813e-13 1.63158e-12 ----------------------------------------------------------------------------------------------------- 26 Cd 1 2.994802671817504e-01 2.994802671819045e-01 1.54099e-13 5.31863e-12 * 2 2.579530347131427e-01 2.579530347130547e-01 8.80407e-14 6.42930e-13 3 6.234024489190421e-02 6.234024489171833e-02 1.85879e-13 1.45381e-12 ----------------------------------------------------------------------------------------------------- 27 Cd 1 -2.674755688514281e-01 -2.674755688511842e-01 2.43916e-13 5.82034e-13 2 3.143715153508705e-01 3.143715153509913e-01 1.20792e-13 7.69385e-13 3 1.579025127899640e-01 1.579025127903017e-01 3.37730e-13 1.57904e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -9.214671213985816e-02 -9.214671213999791e-02 1.39749e-13 8.61991e-13 2 7.625340698272067e-03 7.625340698351004e-03 7.89369e-14 2.62322e-13 3 1.464871097399810e-01 1.464871097399282e-01 5.28189e-14 4.23106e-13 ----------------------------------------------------------------------------------------------------- 29 Cd 1 7.676637353501176e-01 7.676637353502193e-01 1.01696e-13 2.32148e-13 2 -9.248676134862094e-02 -9.248676134866513e-02 4.41869e-14 1.30808e-12 3 3.561836785639483e-01 3.561836785640362e-01 8.79297e-14 7.16649e-13 ----------------------------------------------------------------------------------------------------- 30 Cd 1 5.266654460092002e-01 5.266654460096897e-01 4.89497e-13 7.09544e-13 2 2.832247740060000e-01 2.832247740062215e-01 2.21545e-13 4.00957e-13 3 -8.347774985722985e-01 -8.347774985720789e-01 2.19602e-13 8.56315e-13 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -1.819655058083761e-02 -1.819655058092800e-02 9.03930e-14 1.72209e-13 2 -3.910379289705714e-01 -3.910379289706992e-01 1.27787e-13 5.99576e-13 3 1.623809321234032e-01 1.623809321234510e-01 4.78784e-14 4.64379e-13 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -6.965501772782963e-01 -6.965501772783016e-01 5.32907e-15 6.96998e-13 2 1.561372401562438e-02 1.561372401553725e-02 8.71282e-14 4.56928e-13 3 6.184751967545136e-01 6.184751967546136e-01 1.00031e-13 1.00031e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 17, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.91807e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ce | a0 = 5.61107254028 | (Configuration in file "config-Ce.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ce 1 -6.124052737472306e+00 -6.124052737465095e+00 7.21112e-12 2.44951e-11 2 2.405322063805245e+00 2.405322063805940e+00 6.95444e-13 1.02280e-10 3 -6.968822356042780e+00 -6.968822356049575e+00 6.79456e-12 1.00591e-10 ----------------------------------------------------------------------------------------------------- 2 Ce 1 -1.137744923917753e+01 -1.137744923918155e+01 4.02522e-12 6.76899e-11 2 -6.294262851485857e+00 -6.294262851481178e+00 4.67892e-12 8.76785e-10 * 3 -1.732799363518657e+01 -1.732799363518108e+01 5.48539e-12 9.49250e-11 ----------------------------------------------------------------------------------------------------- 3 Ce 1 1.427567146448545e+01 1.427567146448056e+01 4.89564e-12 3.94884e-12 2 1.656849200114195e+00 1.656849200113899e+00 2.95985e-13 1.31400e-10 3 7.940591863592218e+00 7.940591863598733e+00 6.51568e-12 3.85825e-12 ----------------------------------------------------------------------------------------------------- 4 Ce 1 -1.856932074596730e+00 -1.856932074597074e+00 3.44169e-13 3.21394e-11 2 -4.485418398955484e+00 -4.485418398951897e+00 3.58646e-12 9.27450e-10 * 3 -1.654115773620640e+01 -1.654115773620473e+01 1.66978e-12 5.03491e-11 ----------------------------------------------------------------------------------------------------- 5 Ce 1 7.603932442983280e-01 7.603932443038715e-01 5.54345e-12 6.61668e-11 2 -1.200929123992872e+01 -1.200929123990825e+01 2.04672e-11 2.98535e-11 3 -4.968245186241876e+00 -4.968245186247628e+00 5.75273e-12 2.05152e-10 ----------------------------------------------------------------------------------------------------- 6 Ce 1 8.450224029415107e+00 8.450224029427780e+00 1.26725e-11 3.79607e-11 2 1.901800510538735e+01 1.901800510538303e+01 4.31299e-12 2.11706e-11 3 -1.837909298800005e+01 -1.837909298801081e+01 1.07683e-11 2.76188e-11 ----------------------------------------------------------------------------------------------------- 7 Ce 1 1.147862784010004e+00 1.147862784020600e+00 1.05964e-11 7.74329e-11 2 -1.488957057822644e+01 -1.488957057821532e+01 1.11129e-11 3.37579e-11 3 1.794807547767203e+01 1.794807547766608e+01 5.94724e-12 6.80664e-11 ----------------------------------------------------------------------------------------------------- 8 Ce 1 -5.935175441662928e+00 -5.935175441666754e+00 3.82627e-12 1.92806e-11 2 -1.483366127261901e+00 -1.483366127263605e+00 1.70353e-12 6.04627e-12 3 1.854321630069385e+01 1.854321630069138e+01 2.46914e-12 8.93223e-11 ----------------------------------------------------------------------------------------------------- 9 Ce 1 2.604693913588179e+00 2.604693913590469e+00 2.29061e-12 3.26541e-10 * 2 -2.548474130965757e+00 -2.548474130968744e+00 2.98739e-12 5.69775e-11 3 1.749945055184722e+00 1.749945055178852e+00 5.86997e-12 4.96552e-11 ----------------------------------------------------------------------------------------------------- 10 Ce 1 -1.609196237291535e+01 -1.609196237291650e+01 1.15108e-12 2.01943e-10 2 3.769579397387255e+00 3.769579397381193e+00 6.06226e-12 5.69877e-11 3 -9.847514110525360e+00 -9.847514110522583e+00 2.77645e-12 6.83240e-11 ----------------------------------------------------------------------------------------------------- 11 Ce 1 1.237194791672898e+00 1.237194791668303e+00 4.59410e-12 5.76701e-11 2 1.710695805191125e+01 1.710695805191649e+01 5.23670e-12 8.93863e-12 3 1.843229381290332e+01 1.843229381289159e+01 1.17382e-11 1.93943e-11 ----------------------------------------------------------------------------------------------------- 12 Ce 1 -2.833373934395120e+00 -2.833373934409085e+00 1.39648e-11 4.11093e-11 2 1.043313985140654e+01 1.043313985140164e+01 4.89209e-12 5.43690e-11 3 -1.262573618085510e+01 -1.262573618085761e+01 2.51177e-12 3.44169e-11 ----------------------------------------------------------------------------------------------------- 13 Ce 1 -5.512083651858985e+00 -5.512083651854824e+00 4.16112e-12 9.10356e-11 2 -1.848810651507795e+01 -1.848810651506174e+01 1.62075e-11 9.67297e-11 3 -1.467655223728846e+01 -1.467655223728849e+01 2.84217e-14 9.97371e-11 ----------------------------------------------------------------------------------------------------- 14 Ce 1 9.026443068816333e+00 9.026443068805584e+00 1.07487e-11 3.28484e-11 2 1.386754638344307e+01 1.386754638344112e+01 1.94866e-12 1.55111e-11 3 -8.318792441019694e+00 -8.318792441041222e+00 2.15277e-11 5.23510e-11 ----------------------------------------------------------------------------------------------------- 15 Ce 1 7.941042930297584e+00 7.941042930300290e+00 2.70539e-12 6.80682e-11 2 -9.781329088053299e+00 -9.781329088122687e+00 6.93881e-11 4.95302e-11 3 1.249363116460474e+01 1.249363116460020e+01 4.53504e-12 2.26716e-11 ----------------------------------------------------------------------------------------------------- 16 Ce 1 4.707955652722292e+00 4.707955652707422e+00 1.48699e-11 1.84751e-10 2 7.957520070778084e+00 7.957520070776111e+00 1.97264e-12 3.37614e-11 3 1.882957893102342e+01 1.882957893102492e+01 1.49925e-12 8.67502e-11 ----------------------------------------------------------------------------------------------------- 17 Ce 1 -1.464052634248676e+01 -1.464052634249282e+01 6.06448e-12 1.31486e-10 2 -6.646140238247018e+00 -6.646140238247863e+00 8.44658e-13 1.32390e-10 3 -2.338874499050108e+00 -2.338874499053282e+00 3.17346e-12 8.08127e-11 ----------------------------------------------------------------------------------------------------- 18 Ce 1 1.370290978148201e+01 1.370290978149809e+01 1.60849e-11 9.64633e-11 2 -3.483275433435976e+00 -3.483275433423638e+00 1.23381e-11 5.49853e-11 3 -1.482711863785320e+01 -1.482711863785024e+01 2.96119e-12 8.10498e-11 ----------------------------------------------------------------------------------------------------- 19 Ce 1 9.009464743837020e+00 9.009464743836061e+00 9.59233e-13 6.39080e-11 2 -2.152348942937845e+00 -2.152348942944416e+00 6.57119e-12 1.70501e-10 3 1.604702918815597e+01 1.604702918814634e+01 9.62430e-12 1.30076e-10 ----------------------------------------------------------------------------------------------------- 20 Ce 1 -2.155405192812673e+01 -2.155405192811028e+01 1.64420e-11 9.91704e-11 2 -1.315249357304762e+01 -1.315249357304550e+01 2.12097e-12 5.99965e-11 3 1.217115807314817e+01 1.217115807315699e+01 8.81961e-12 2.93419e-11 ----------------------------------------------------------------------------------------------------- 21 Ce 1 4.820985738567608e+00 4.820985738567873e+00 2.64677e-13 4.08598e-11 2 2.496157892191091e+00 2.496157892172969e+00 1.81224e-11 9.48210e-11 3 -9.704742049458851e+00 -9.704742049469205e+00 1.03544e-11 4.46168e-11 ----------------------------------------------------------------------------------------------------- 22 Ce 1 -7.156686018848168e-03 -7.156686030491390e-03 1.16432e-11 3.02529e-11 2 -2.785120163233670e+00 -2.785120163243973e+00 1.03029e-11 5.78240e-11 3 -1.092841435993272e+01 -1.092841435992625e+01 6.46949e-12 1.52660e-11 ----------------------------------------------------------------------------------------------------- 23 Ce 1 2.482680408322524e-01 2.482680408054751e-01 2.67774e-11 7.61140e-11 2 -1.172448774289920e+00 -1.172448774302520e+00 1.25999e-11 8.73774e-11 3 4.459171798120806e-01 4.459171798082663e-01 3.81434e-12 8.45788e-11 ----------------------------------------------------------------------------------------------------- 24 Ce 1 -4.445132782842736e+00 -4.445132782845499e+00 2.76223e-12 3.83276e-11 2 -7.519069589632084e+00 -7.519069589608717e+00 2.33671e-11 6.65521e-11 3 7.213219580564175e+00 7.213219580555249e+00 8.92619e-12 2.49623e-11 ----------------------------------------------------------------------------------------------------- 25 Ce 1 -2.209440032342599e+00 -2.209440032348565e+00 5.96634e-12 1.22828e-10 2 3.690066439276605e+00 3.690066439269750e+00 6.85496e-12 1.04777e-10 3 1.211316202633703e+01 1.211316202632970e+01 7.32570e-12 1.48006e-11 ----------------------------------------------------------------------------------------------------- 26 Ce 1 1.388810950212636e+01 1.388810950213731e+01 1.09495e-11 4.78177e-11 2 1.836295813427885e+00 1.836295813493346e+00 6.54610e-11 9.65266e-11 3 -7.757943124279043e+00 -7.757943124276949e+00 2.09432e-12 3.42126e-11 ----------------------------------------------------------------------------------------------------- 27 Ce 1 9.983545633780007e+00 9.983545633773844e+00 6.16396e-12 1.32658e-11 2 1.627846236076638e+01 1.627846236075136e+01 1.50209e-11 3.00489e-11 3 1.077210572386799e+01 1.077210572388368e+01 1.56835e-11 3.34328e-11 ----------------------------------------------------------------------------------------------------- 28 Ce 1 -1.120513509861750e+01 -1.120513509864313e+01 2.56275e-11 3.92218e-10 * 2 2.421028707542622e+00 2.421028707537412e+00 5.21005e-12 4.13860e-11 3 9.060502934213105e+00 9.060502934214773e+00 1.66800e-12 1.56462e-10 ----------------------------------------------------------------------------------------------------- 29 Ce 1 -5.017913159187868e+00 -5.017913159194741e+00 6.87272e-12 7.68265e-11 2 -7.509939331816591e+00 -7.509939331862014e+00 4.54223e-11 2.23130e-10 3 -1.860799630161774e+01 -1.860799630161759e+01 1.49214e-13 3.73497e-11 ----------------------------------------------------------------------------------------------------- 30 Ce 1 8.942706110986141e+00 8.942706110991528e+00 5.38769e-12 1.35971e-10 2 6.060861180221008e+00 6.060861180212200e+00 8.80807e-12 4.24469e-11 3 -4.751341520100301e+00 -4.751341520128093e+00 2.77920e-11 3.13515e-10 * ----------------------------------------------------------------------------------------------------- 31 Ce 1 5.807996473514833e+00 5.807996473472116e+00 4.27169e-11 9.31699e-11 2 3.346077067483542e+00 3.346077067486840e+00 3.29825e-12 1.13723e-10 3 7.710993569014694e+00 7.710993569014270e+00 4.24549e-13 1.17613e-10 ----------------------------------------------------------------------------------------------------- 32 Ce 1 -7.745082422730440e+00 -7.745082422730777e+00 3.36620e-13 2.31442e-11 2 2.056785391454006e+00 2.056785391448553e+00 5.45297e-12 9.16551e-11 3 7.098916482870698e+00 7.098916482878030e+00 7.33191e-12 2.63510e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.62690e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cf | a0 = 4.62088012695 | (Configuration in file "config-Cf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cf 1 7.627080077265048e-01 7.627080077219823e-01 4.52249e-12 4.71712e-12 2 9.694633626637630e-01 9.694633626654919e-01 1.72895e-12 1.06469e-11 3 8.511835923400928e-01 8.511835923370943e-01 2.99849e-12 1.41543e-11 ----------------------------------------------------------------------------------------------------- 2 Cf 1 -6.792517686029258e+00 -6.792517686028517e+00 7.41629e-13 1.96296e-11 2 -4.766149324226538e+00 -4.766149324227526e+00 9.88543e-13 1.79012e-11 3 -1.630743141393565e+00 -1.630743141396237e+00 2.67186e-12 7.18325e-11 ----------------------------------------------------------------------------------------------------- 3 Cf 1 1.228929289281600e+01 1.228929289281173e+01 4.27214e-12 1.35447e-11 2 1.247355630181554e+00 1.247355630181994e+00 4.40092e-13 6.27121e-12 3 -1.681265192754108e+01 -1.681265192754148e+01 4.01457e-13 3.22835e-11 ----------------------------------------------------------------------------------------------------- 4 Cf 1 -3.106461569909745e+00 -3.106461569907041e+00 2.70406e-12 5.51736e-12 2 -3.178825083276536e+00 -3.178825083274540e+00 1.99618e-12 5.82556e-12 3 -7.916496530033120e+00 -7.916496530040248e+00 7.12763e-12 2.28040e-11 ----------------------------------------------------------------------------------------------------- 5 Cf 1 3.298815909024562e-01 3.298815909039960e-01 1.53988e-12 3.65397e-12 2 -1.359828984647120e-01 -1.359828984625913e-01 2.12075e-12 4.86441e-11 3 1.168618020349847e+00 1.168618020349386e+00 4.60743e-13 6.58651e-12 ----------------------------------------------------------------------------------------------------- 6 Cf 1 7.175153154031476e+00 7.175153154030765e+00 7.11431e-13 3.75788e-12 2 -6.345006420803492e+00 -6.345006420802360e+00 1.13243e-12 2.06004e-11 3 -1.070752804326571e+01 -1.070752804326813e+01 2.41585e-12 2.85123e-11 ----------------------------------------------------------------------------------------------------- 7 Cf 1 -8.991846099061727e-01 -8.991846099067934e-01 6.20726e-13 8.56248e-12 2 8.659166165582620e-03 8.659166162266592e-03 3.31603e-12 3.21449e-12 3 -1.217303016546699e+00 -1.217303016550741e+00 4.04188e-12 4.21951e-12 ----------------------------------------------------------------------------------------------------- 8 Cf 1 -1.139305205662211e+01 -1.139305205662859e+01 6.47482e-12 1.26299e-11 2 -1.647973101767098e+01 -1.647973101766794e+01 3.03046e-12 2.54374e-12 3 2.668010331619813e+00 2.668010331618942e+00 8.70415e-13 6.92557e-12 ----------------------------------------------------------------------------------------------------- 9 Cf 1 -7.639187018555024e+00 -7.639187018555867e+00 8.42881e-13 2.54712e-11 2 -7.369819563231217e+00 -7.369819563230090e+00 1.12710e-12 7.40767e-11 3 -3.912203176498964e+00 -3.912203176496041e+00 2.92300e-12 3.12532e-11 ----------------------------------------------------------------------------------------------------- 10 Cf 1 5.916917211170533e+00 5.916917211167645e+00 2.88836e-12 1.90568e-11 2 7.283247098024866e+00 7.283247098024722e+00 1.43885e-13 5.92237e-12 3 -1.825231581156548e+00 -1.825231581156687e+00 1.39444e-13 1.24494e-11 ----------------------------------------------------------------------------------------------------- 11 Cf 1 1.073140392239921e+01 1.073140392239991e+01 6.99885e-13 9.66889e-11 * 2 -5.293843855520922e+00 -5.293843855521420e+00 4.97380e-13 9.05143e-12 3 -2.089058366305242e+00 -2.089058366308037e+00 2.79465e-12 5.60973e-12 ----------------------------------------------------------------------------------------------------- 12 Cf 1 -8.310495347528727e+00 -8.310495347527342e+00 1.38556e-12 1.25961e-11 2 9.992101022944707e+00 9.992101022943753e+00 9.53904e-13 3.05036e-11 3 1.649256898489097e+00 1.649256898485999e+00 3.09841e-12 4.07963e-12 ----------------------------------------------------------------------------------------------------- 13 Cf 1 1.521550873164466e-01 1.521550873152009e-01 1.24561e-12 2.44202e-11 2 5.410892818313338e+00 5.410892818314322e+00 9.84102e-13 1.26157e-11 3 -7.403981965117500e+00 -7.403981965123514e+00 6.01474e-12 3.90212e-11 ----------------------------------------------------------------------------------------------------- 14 Cf 1 1.147271779718066e+00 1.147271779717637e+00 4.28990e-13 4.68470e-12 2 4.264875424097568e-01 4.264875424048944e-01 4.86239e-12 2.12965e-11 3 -1.517835752904529e+00 -1.517835752906861e+00 2.33258e-12 4.76708e-12 ----------------------------------------------------------------------------------------------------- 15 Cf 1 1.036155122651952e+01 1.036155122651669e+01 2.82796e-12 1.89004e-11 2 7.668377751608008e+00 7.668377751609951e+00 1.94245e-12 5.82645e-12 3 5.087109658320014e+00 5.087109658320498e+00 4.83169e-13 2.59055e-11 ----------------------------------------------------------------------------------------------------- 16 Cf 1 -2.728627252852920e+00 -2.728627252854164e+00 1.24389e-12 1.24944e-11 2 3.403768159241893e+00 3.403768159242479e+00 5.85754e-13 5.63549e-12 3 3.977065456714239e+00 3.977065456716987e+00 2.74714e-12 1.97238e-11 ----------------------------------------------------------------------------------------------------- 17 Cf 1 -1.445268773244641e+01 -1.445268773245930e+01 1.28839e-11 2.76561e-11 2 -9.511536297073310e-01 -9.511536297109794e-01 3.64841e-12 2.61223e-11 3 1.441275452870794e+01 1.441275452870589e+01 2.05169e-12 8.38867e-11 * ----------------------------------------------------------------------------------------------------- 18 Cf 1 9.719274683357467e+00 9.719274683352996e+00 4.47109e-12 6.24745e-12 2 -6.110573341438575e+00 -6.110573341436280e+00 2.29505e-12 5.69091e-11 3 3.583403044211967e+00 3.583403044212387e+00 4.20108e-13 1.22409e-11 ----------------------------------------------------------------------------------------------------- 19 Cf 1 -4.366928426823883e+00 -4.366928426823644e+00 2.39808e-13 2.32232e-11 2 -2.346481229897913e+00 -2.346481229896443e+00 1.47038e-12 8.74856e-12 3 1.945357739531465e+00 1.945357739529262e+00 2.20202e-12 2.45293e-12 ----------------------------------------------------------------------------------------------------- 20 Cf 1 -7.943129935889327e-01 -7.943129935922563e-01 3.32356e-12 1.76641e-11 2 -6.693265738343019e-01 -6.693265738382764e-01 3.97449e-12 2.84323e-11 3 1.196184425058408e+00 1.196184425065735e+00 7.32725e-12 3.26195e-11 ----------------------------------------------------------------------------------------------------- 21 Cf 1 4.423181689385702e+00 4.423181689384340e+00 1.36158e-12 2.24670e-10 * 2 8.978169412770346e-01 8.978169412816485e-01 4.61386e-12 2.79000e-11 3 -7.833899644827398e-01 -7.833899644829985e-01 2.58682e-13 2.12683e-11 ----------------------------------------------------------------------------------------------------- 22 Cf 1 5.818382618944312e+00 5.818382618944389e+00 7.63833e-14 2.47269e-11 2 -5.557323924229489e+00 -5.557323924226840e+00 2.64855e-12 3.86127e-11 3 1.215624756572234e+00 1.215624756569199e+00 3.03468e-12 2.11757e-11 ----------------------------------------------------------------------------------------------------- 23 Cf 1 1.229763436656737e+00 1.229763436652905e+00 3.83160e-12 4.18710e-12 2 -1.299955253420321e+00 -1.299955253417071e+00 3.25007e-12 3.93723e-11 3 -3.389598719570203e-01 -3.389598719613039e-01 4.28363e-12 1.63975e-11 ----------------------------------------------------------------------------------------------------- 24 Cf 1 1.714861979232594e-01 1.714861979191105e-01 4.14885e-12 1.73362e-11 2 5.588454304267529e+00 5.588454304271234e+00 3.70459e-12 2.14486e-11 3 1.452528867966412e-01 1.452528867965007e-01 1.40526e-13 1.64547e-11 ----------------------------------------------------------------------------------------------------- 25 Cf 1 -5.434883720245924e+00 -5.434883720246824e+00 8.99725e-13 2.26796e-11 2 6.175714331747148e+00 6.175714331747861e+00 7.13207e-13 2.30669e-11 3 6.368396995148358e+00 6.368396995148260e+00 9.85878e-14 7.83729e-12 ----------------------------------------------------------------------------------------------------- 26 Cf 1 -1.326713531107972e+00 -1.326713531106882e+00 1.08979e-12 3.12430e-11 2 2.296880386528524e-01 2.296880386570805e-01 4.22812e-12 1.83364e-11 3 -3.503009733016461e+00 -3.503009733015319e+00 1.14264e-12 1.20837e-11 ----------------------------------------------------------------------------------------------------- 27 Cf 1 8.041908343599713e-02 8.041908343589958e-02 9.75470e-14 1.73901e-11 2 -2.888340209771767e+00 -2.888340209771502e+00 2.65565e-13 1.87050e-11 3 -1.421956628916136e-01 -1.421956628897203e-01 1.89332e-12 2.06046e-11 ----------------------------------------------------------------------------------------------------- 28 Cf 1 -1.875360002908307e-01 -1.875360002939589e-01 3.12819e-12 2.69008e-11 2 1.169300940472530e-01 1.169300940543053e-01 7.05229e-12 1.05441e-11 3 -2.841287940985832e-01 -2.841287941002091e-01 1.62592e-12 5.27017e-12 ----------------------------------------------------------------------------------------------------- 29 Cf 1 -6.573895594034345e+00 -6.573895594031155e+00 3.18945e-12 7.58664e-11 2 1.148667646676795e+01 1.148667646676836e+01 4.05009e-13 1.57563e-11 3 1.123304998496817e+01 1.123304998496999e+01 1.81721e-12 1.97211e-11 ----------------------------------------------------------------------------------------------------- 30 Cf 1 -2.367105582761027e-02 -2.367105582897024e-02 1.35997e-12 6.23879e-12 2 3.721417909466514e+00 3.721417909466821e+00 3.07310e-13 2.67923e-11 3 -2.197888125998615e+00 -2.197888126001267e+00 2.65166e-12 4.66446e-10 * ----------------------------------------------------------------------------------------------------- 31 Cf 1 -3.662286444453499e-01 -3.662286444472537e-01 1.90381e-12 1.07412e-11 2 -1.563801601381007e+00 -1.563801601385743e+00 4.73666e-12 2.58418e-11 3 4.724360361617726e+00 4.724360361617164e+00 5.62217e-13 4.79705e-12 ----------------------------------------------------------------------------------------------------- 32 Cf 1 4.087540657911529e+00 4.087540657913602e+00 2.07390e-12 3.61577e-12 2 3.292632890953346e-01 3.292632890937824e-01 1.55220e-12 1.69254e-11 3 2.056976972761983e+00 2.056976972754699e+00 7.28440e-12 2.17724e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 7, direction = 2: |F_model - F_numer| error = --------------------------------- = 3.82950e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cl | a0 = 2.80552864075 | (Configuration in file "config-Cl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cl 1 1.217196744818627e+01 1.217196744819777e+01 1.14948e-11 1.15055e-11 2 1.299491505292061e+01 1.299491505299303e+01 7.24185e-11 4.43112e-10 3 1.292231196522654e+01 1.292231196521503e+01 1.15108e-11 2.65088e-10 ----------------------------------------------------------------------------------------------------- 2 Cl 1 -5.887943137048374e+02 -5.887943137048622e+02 2.48974e-11 3.19915e-10 2 1.456500325673334e+02 1.456500325673976e+02 6.42615e-11 5.91541e-10 3 -3.251766077089551e+02 -3.251766077089107e+02 4.44516e-11 1.95087e-10 ----------------------------------------------------------------------------------------------------- 3 Cl 1 1.858527865646168e+02 1.858527865645041e+02 1.12720e-10 1.60898e-09 2 -1.005355036168458e+02 -1.005355036167909e+02 5.48681e-11 1.55623e-10 3 -1.828834025568233e+02 -1.828834025568696e+02 4.62137e-11 9.65485e-11 ----------------------------------------------------------------------------------------------------- 4 Cl 1 -6.813902502884874e+02 -6.813902502884918e+02 4.32010e-12 3.42993e-10 2 -1.352265622327758e+03 -1.352265622327804e+03 4.66116e-11 1.52545e-09 3 5.599594126638262e+02 5.599594126643547e+02 5.28416e-10 1.18712e-09 ----------------------------------------------------------------------------------------------------- 5 Cl 1 1.877939988539925e+02 1.877939988540051e+02 1.25908e-11 3.31312e-10 2 -2.373124072089921e+02 -2.373124072090021e+02 1.00329e-11 7.38765e-10 3 -7.782027805166531e+01 -7.782027805173864e+01 7.33280e-11 4.14630e-10 ----------------------------------------------------------------------------------------------------- 6 Cl 1 -1.130417195454084e-01 -1.130417194500120e-01 9.53965e-11 2.47600e-09 2 4.299798850412280e+00 4.299798850432658e+00 2.03775e-11 2.91297e-09 3 3.717657571523440e+00 3.717657571446221e+00 7.72191e-11 4.66931e-10 ----------------------------------------------------------------------------------------------------- 7 Cl 1 8.789713135725045e+02 8.789713135725060e+02 1.47793e-12 1.47804e-09 2 7.534053450548470e+00 7.534053450506894e+00 4.15756e-11 1.60427e-09 3 -8.875970431120550e+02 -8.875970431118916e+02 1.63368e-10 1.41654e-10 ----------------------------------------------------------------------------------------------------- 8 Cl 1 4.325572645701832e+02 4.325572645701236e+02 5.96287e-11 3.15822e-10 2 8.768686134973026e+01 8.768686134962891e+01 1.01352e-10 1.11285e-09 3 3.952115440248417e+02 3.952115440248195e+02 2.22258e-11 8.15305e-10 ----------------------------------------------------------------------------------------------------- 9 Cl 1 9.095283230026732e+01 9.095283230043617e+01 1.68853e-10 2.51845e-10 2 8.465852863460383e+02 8.465852863461085e+02 7.02585e-11 4.76496e-09 * 3 -1.115272403455184e+03 -1.115272403455278e+03 9.39053e-11 6.23004e-11 ----------------------------------------------------------------------------------------------------- 10 Cl 1 7.193150258529435e+01 7.193150258526299e+01 3.13634e-11 5.50457e-10 2 5.724176749522562e+01 5.724176749531007e+01 8.44551e-11 3.37153e-10 3 -1.081422930963849e+02 -1.081422930963167e+02 6.81979e-11 9.53406e-11 ----------------------------------------------------------------------------------------------------- 11 Cl 1 2.184792817625947e+03 2.184792817625994e+03 4.77485e-11 8.98126e-10 2 7.883984967300352e+02 7.883984967300258e+02 9.32232e-12 5.93786e-10 3 -1.618621180915121e+03 -1.618621180915132e+03 1.04592e-11 1.87515e-09 ----------------------------------------------------------------------------------------------------- 12 Cl 1 -3.482137358961645e+02 -3.482137358959029e+02 2.61593e-10 3.01708e-09 2 -1.153748066286924e+01 -1.153748066283143e+01 3.78133e-11 8.20087e-10 3 -1.949158529223671e+02 -1.949158529224709e+02 1.03853e-10 7.31092e-10 ----------------------------------------------------------------------------------------------------- 13 Cl 1 -3.062083486550608e+02 -3.062083486550429e+02 1.78488e-11 8.73001e-10 2 -1.299736073920769e+03 -1.299736073920569e+03 2.00316e-10 6.68024e-10 3 -1.558820146654701e+03 -1.558820146654265e+03 4.36103e-10 9.07676e-10 ----------------------------------------------------------------------------------------------------- 14 Cl 1 4.352886793225423e+02 4.352886793225536e+02 1.13118e-11 3.14947e-09 2 1.827880554819421e+02 1.827880554820011e+02 5.90887e-11 3.86024e-10 3 -3.396942484671748e+02 -3.396942484672077e+02 3.29692e-11 5.10454e-11 ----------------------------------------------------------------------------------------------------- 15 Cl 1 1.452503078678265e+03 1.452503078678201e+03 6.34373e-11 1.57206e-09 2 -4.232474923432165e+02 -4.232474923432102e+02 6.30962e-12 1.91221e-10 3 -1.254768826434632e+03 -1.254768826434595e+03 3.72893e-11 5.78666e-10 ----------------------------------------------------------------------------------------------------- 16 Cl 1 -4.043169876827094e+02 -4.043169876827616e+02 5.22391e-11 1.24282e-09 2 1.341686633288656e+03 1.341686633288463e+03 1.93268e-10 3.54407e-09 3 1.595427274230949e+03 1.595427274231188e+03 2.38515e-10 6.43922e-10 ----------------------------------------------------------------------------------------------------- 17 Cl 1 -4.323553291009648e+02 -4.323553291010087e+02 4.38831e-11 5.76733e-10 2 -1.336858334966574e+02 -1.336858334966953e+02 3.79430e-11 4.26326e-10 3 7.319762652777683e+01 7.319762652790652e+01 1.29688e-10 3.36087e-10 ----------------------------------------------------------------------------------------------------- 18 Cl 1 5.259840443204415e+02 5.259840443204649e+02 2.34195e-11 5.80485e-10 2 -3.190455956100250e+02 -3.190455956099656e+02 5.94582e-11 2.82398e-10 3 3.354006268533877e+02 3.354006268534066e+02 1.89289e-11 1.02375e-09 ----------------------------------------------------------------------------------------------------- 19 Cl 1 6.308545389567174e+02 6.308545389566068e+02 1.10617e-10 1.72349e-10 2 -6.257550541279965e+02 -6.257550541281881e+02 1.91676e-10 2.84558e-10 3 1.988746192124352e+02 1.988746192125700e+02 1.34747e-10 8.65896e-10 ----------------------------------------------------------------------------------------------------- 20 Cl 1 -7.334379128363252e+02 -7.334379128362156e+02 1.09594e-10 6.71662e-10 2 5.374588266263668e+02 5.374588266263886e+02 2.18279e-11 7.71252e-10 3 -1.518576621945343e+02 -1.518576621944230e+02 1.11328e-10 8.29021e-09 * ----------------------------------------------------------------------------------------------------- 21 Cl 1 -1.090695644431320e+03 -1.090695644430977e+03 3.43562e-10 2.36628e-09 2 -1.256012120537662e+02 -1.256012120538456e+02 7.94387e-11 2.25413e-10 3 6.215530320683127e+02 6.215530320681240e+02 1.88720e-10 1.21531e-10 ----------------------------------------------------------------------------------------------------- 22 Cl 1 4.257202946185841e+02 4.257202946186618e+02 7.77050e-11 4.34397e-10 2 3.622252112274148e+02 3.622252112274670e+02 5.21823e-11 1.29432e-10 3 -5.410964047005093e+02 -5.410964047005448e+02 3.54703e-11 1.02443e-09 ----------------------------------------------------------------------------------------------------- 23 Cl 1 3.184534112713312e+02 3.184534112713059e+02 2.53522e-11 6.45173e-10 2 -5.932474720806337e+02 -5.932474720806511e+02 1.73941e-11 2.73371e-09 3 4.760105642312504e+02 4.760105642314666e+02 2.16176e-10 1.65073e-09 ----------------------------------------------------------------------------------------------------- 24 Cl 1 -5.714589997417133e+02 -5.714589997415119e+02 2.01453e-10 1.93495e-10 2 2.971668590593524e+02 2.971668590593696e+02 1.71667e-11 1.42120e-09 3 2.786993593812633e+02 2.786993593810830e+02 1.80307e-10 2.48463e-10 ----------------------------------------------------------------------------------------------------- 25 Cl 1 -1.879588571201384e+03 -1.879588571201306e+03 7.75344e-11 6.93490e-10 2 2.377762170552605e+02 2.377762170550183e+02 2.42238e-10 1.30865e-09 3 1.865894504928296e+03 1.865894504928460e+03 1.64164e-10 1.81899e-11 ----------------------------------------------------------------------------------------------------- 26 Cl 1 2.683017972621760e+02 2.683017972622461e+02 7.00879e-11 9.49115e-10 2 1.376473345692753e+01 1.376473345700257e+01 7.50315e-11 1.68945e-09 3 3.082071208579601e+02 3.082071208579869e+02 2.67733e-11 1.13346e-09 ----------------------------------------------------------------------------------------------------- 27 Cl 1 1.753621918995499e+02 1.753621918995505e+02 6.25278e-13 8.11127e-10 2 3.052450174588134e+01 3.052450174593239e+01 5.10525e-11 3.42123e-10 3 1.469770925311156e+01 1.469770925303178e+01 7.97851e-11 1.06837e-10 ----------------------------------------------------------------------------------------------------- 28 Cl 1 -7.352173945800882e+01 -7.352173945796279e+01 4.60290e-11 4.98289e-10 2 7.266003869596369e+01 7.266003869606305e+01 9.93623e-11 1.00295e-09 3 8.294357420992874e+00 8.294357421174107e+00 1.81233e-10 6.27304e-10 ----------------------------------------------------------------------------------------------------- 29 Cl 1 -1.500011910869848e+03 -1.500011910869876e+03 2.77396e-11 1.34719e-09 2 -4.528199056952585e+02 -4.528199056954468e+02 1.88265e-10 7.52721e-10 3 1.308053253934518e+03 1.308053253934538e+03 2.00089e-11 2.73599e-09 ----------------------------------------------------------------------------------------------------- 30 Cl 1 2.869261115214417e+02 2.869261115214308e+02 1.09708e-11 6.88487e-10 2 5.659596345220732e+02 5.659596345224408e+02 3.67550e-10 2.77998e-09 3 2.362271461067917e+02 2.362271461068603e+02 6.86100e-11 1.99861e-10 ----------------------------------------------------------------------------------------------------- 31 Cl 1 5.440239007333873e+01 5.440239007346661e+01 1.27883e-10 7.59456e-10 2 9.223023308176570e+01 9.223023308175850e+01 7.20490e-12 3.08873e-10 3 7.721753473095349e+01 7.721753473076741e+01 1.86077e-10 1.29562e-09 ----------------------------------------------------------------------------------------------------- 32 Cl 1 -8.714235859009079e+00 -8.714235858713824e+00 2.95255e-10 5.38677e-10 2 -9.842502939060227e+00 -9.842502939172862e+00 1.12635e-10 6.05922e-10 3 -1.289930569331182e+01 -1.289930569337721e+01 6.53895e-11 1.79451e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 1: |F_model - F_numer| error = --------------------------------- = 8.43905e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cm | a0 = 4.64838790894 | (Configuration in file "config-Cm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cm 1 8.181000106491785e-01 8.181000106386626e-01 1.05159e-11 2.66879e-11 2 1.029067895536432e+00 1.029067895527806e+00 8.62532e-12 6.71929e-12 3 3.326159542311857e-01 3.326159542374374e-01 6.25172e-12 2.64410e-11 ----------------------------------------------------------------------------------------------------- 2 Cm 1 3.464325373122439e+00 3.464325373123225e+00 7.85594e-13 1.38796e-11 2 -2.588030480891489e+01 -2.588030480891632e+01 1.42819e-12 3.85256e-11 3 -2.549067236872624e+01 -2.549067236871140e+01 1.48397e-11 6.24034e-11 ----------------------------------------------------------------------------------------------------- 3 Cm 1 -3.485685842312955e+01 -3.485685842312479e+01 4.76064e-12 4.15312e-11 2 -1.754280299711211e+01 -1.754280299711676e+01 4.65405e-12 3.27027e-11 3 -1.696071227290613e+01 -1.696071227290354e+01 2.59348e-12 9.08962e-11 ----------------------------------------------------------------------------------------------------- 4 Cm 1 -1.375084991713988e+01 -1.375084991712732e+01 1.25624e-11 4.23004e-11 2 -1.461646743593290e+01 -1.461646743592686e+01 6.04139e-12 3.21752e-11 3 1.855778022753642e+01 1.855778022753006e+01 6.36291e-12 6.31850e-11 ----------------------------------------------------------------------------------------------------- 5 Cm 1 -1.088871383148257e+01 -1.088871383147784e+01 4.72156e-12 5.81188e-11 2 -3.151499543785341e+00 -3.151499543784122e+00 1.21814e-12 8.50200e-11 3 -5.826950665425936e-01 -5.826950665335784e-01 9.01523e-12 1.79904e-11 ----------------------------------------------------------------------------------------------------- 6 Cm 1 5.450605351651229e+00 5.450605351644839e+00 6.38956e-12 3.92006e-11 2 7.689062558390147e+00 7.689062558388516e+00 1.63158e-12 2.54001e-11 3 -5.015568375644469e-01 -5.015568375656564e-01 1.20948e-12 6.94373e-10 * ----------------------------------------------------------------------------------------------------- 7 Cm 1 1.072843499933107e+01 1.072843499932994e+01 1.12443e-12 1.27258e-11 2 -3.539812018731918e+00 -3.539812018727031e+00 4.88631e-12 3.19198e-11 3 4.238710326994643e-02 4.238710328083204e-02 1.08856e-11 9.82514e-11 ----------------------------------------------------------------------------------------------------- 8 Cm 1 1.607855521144176e+01 1.607855521143584e+01 5.91882e-12 1.41078e-11 2 3.995114407310628e+01 3.995114407311426e+01 7.98650e-12 2.68514e-11 3 -2.160317034354502e+01 -2.160317034354798e+01 2.95941e-12 2.80274e-11 ----------------------------------------------------------------------------------------------------- 9 Cm 1 -1.119012577878482e+01 -1.119012577878449e+01 3.28626e-13 3.81526e-11 2 1.231918445868630e+01 1.231918445868962e+01 3.32179e-12 1.80691e-11 3 -2.041537425795106e+01 -2.041537425795520e+01 4.13891e-12 1.74865e-11 ----------------------------------------------------------------------------------------------------- 10 Cm 1 -7.689839822208641e-01 -7.689839822240894e-01 3.22531e-12 5.40694e-11 2 4.901397987697344e-01 4.901397987759432e-01 6.20881e-12 3.92360e-11 3 1.233546770955612e+00 1.233546770948527e+00 7.08567e-12 9.79348e-11 ----------------------------------------------------------------------------------------------------- 11 Cm 1 2.079086521258247e+01 2.079086521258646e+01 3.98614e-12 8.41638e-11 2 1.325746458166002e+01 1.325746458165973e+01 2.96652e-13 4.27143e-11 3 2.652895720103799e+01 2.652895720104806e+01 1.00684e-11 5.74900e-11 ----------------------------------------------------------------------------------------------------- 12 Cm 1 -5.668579823266655e+00 -5.668579823265753e+00 9.02389e-13 5.62039e-11 2 1.221049254026196e+01 1.221049254026273e+01 7.69163e-13 1.57474e-11 3 -3.384247971934685e+00 -3.384247971939430e+00 4.74465e-12 5.80447e-11 ----------------------------------------------------------------------------------------------------- 13 Cm 1 -5.417166288831321e+00 -5.417166288826211e+00 5.10969e-12 2.03038e-11 2 2.016608761581592e-01 2.016608761594502e-01 1.29105e-12 4.88054e-12 3 -6.757490124547665e+00 -6.757490124544193e+00 3.47278e-12 2.70939e-11 ----------------------------------------------------------------------------------------------------- 14 Cm 1 1.048216649826557e+01 1.048216649828466e+01 1.90870e-11 3.95168e-11 2 1.386672630737136e+01 1.386672630738092e+01 9.55502e-12 5.00062e-11 3 -1.748974534146620e+01 -1.748974534147441e+01 8.21387e-12 7.83977e-11 ----------------------------------------------------------------------------------------------------- 15 Cm 1 2.596672461682680e+01 2.596672461682621e+01 5.89750e-13 1.27898e-11 2 -5.365519555492612e+01 -5.365519555491827e+01 7.85860e-12 1.04635e-10 3 -1.578577900313534e+01 -1.578577900310832e+01 2.70184e-11 2.84803e-11 ----------------------------------------------------------------------------------------------------- 16 Cm 1 -5.970679683210555e+01 -5.970679683210791e+01 2.36611e-12 2.98002e-11 2 2.904518003249279e+01 2.904518003248389e+01 8.89600e-12 3.14238e-11 3 -2.292449488483096e+01 -2.292449488484364e+01 1.26796e-11 3.31326e-11 ----------------------------------------------------------------------------------------------------- 17 Cm 1 -6.023754447320841e+00 -6.023754447318677e+00 2.16360e-12 8.58558e-11 2 -2.116795627959716e+01 -2.116795627959672e+01 4.36984e-13 6.91607e-11 3 -2.124491777328900e+01 -2.124491777328324e+01 5.75540e-12 1.94831e-11 ----------------------------------------------------------------------------------------------------- 18 Cm 1 4.840075144584495e+01 4.840075144582777e+01 1.71809e-11 9.79341e-11 2 -3.499524816199977e+00 -3.499524816193953e+00 6.02363e-12 7.17773e-11 3 -5.383602708720122e+01 -5.383602708721695e+01 1.57243e-11 6.48015e-12 ----------------------------------------------------------------------------------------------------- 19 Cm 1 1.035759400624443e+01 1.035759400623944e+01 4.98979e-12 3.54756e-11 2 -1.339199075693324e+01 -1.339199075696484e+01 3.15961e-11 6.10800e-11 3 6.155746288659257e-01 6.155746288662394e-01 3.13638e-13 8.65885e-12 ----------------------------------------------------------------------------------------------------- 20 Cm 1 -4.741551999217360e+01 -4.741551999221658e+01 4.29807e-11 6.70610e-11 2 2.436009597525763e+01 2.436009597525696e+01 6.64357e-13 1.84258e-10 3 6.756586488593608e+01 6.756586488593827e+01 2.18847e-12 2.98712e-11 ----------------------------------------------------------------------------------------------------- 21 Cm 1 1.099104766399293e+01 1.099104766399715e+01 4.22062e-12 5.51914e-11 2 -2.689905584164768e+01 -2.689905584164199e+01 5.69145e-12 2.30429e-11 3 3.647124991818628e+01 3.647124991816478e+01 2.15010e-11 4.51692e-11 ----------------------------------------------------------------------------------------------------- 22 Cm 1 2.307445801752626e+01 2.307445801752334e+01 2.92033e-12 5.06688e-11 2 -1.790649147222749e+01 -1.790649147221737e+01 1.01217e-11 3.23404e-11 3 -1.732266463134630e+01 -1.732266463134663e+01 3.26850e-13 3.36051e-11 ----------------------------------------------------------------------------------------------------- 23 Cm 1 1.099241287997951e+01 1.099241287997001e+01 9.50351e-12 1.02442e-10 2 -9.812228329842053e+00 -9.812228329835113e+00 6.94023e-12 9.94707e-11 3 -1.251987220064210e+00 -1.251987220066066e+00 1.85518e-12 3.43512e-11 ----------------------------------------------------------------------------------------------------- 24 Cm 1 -2.547390759937083e+01 -2.547390759934853e+01 2.23075e-11 1.93943e-11 2 1.599157301121122e+01 1.599157301121806e+01 6.83187e-12 7.35962e-11 3 1.833822019954020e+01 1.833822019954166e+01 1.46017e-12 7.67926e-10 * ----------------------------------------------------------------------------------------------------- 25 Cm 1 -2.061859242468920e+01 -2.061859242467708e+01 1.21219e-11 7.34381e-11 2 -4.701990465164695e+01 -4.701990465164975e+01 2.79954e-12 7.56302e-11 3 -4.129183537795168e+01 -4.129183537795385e+01 2.17426e-12 1.61869e-10 ----------------------------------------------------------------------------------------------------- 26 Cm 1 2.771861141377797e+01 2.771861141377748e+01 4.90274e-13 3.21236e-11 2 3.867945233718108e+01 3.867945233717505e+01 6.03251e-12 1.16032e-11 3 -4.863302850834459e+01 -4.863302850835808e+01 1.34932e-11 5.18980e-11 ----------------------------------------------------------------------------------------------------- 27 Cm 1 -7.234864929804952e+00 -7.234864929814076e+00 9.12426e-12 1.39789e-10 2 -2.939319387637156e+01 -2.939319387637087e+01 6.92779e-13 7.05036e-11 3 6.021449593840568e+01 6.021449593841525e+01 9.57101e-12 4.45297e-11 ----------------------------------------------------------------------------------------------------- 28 Cm 1 -2.332399050688062e+01 -2.332399050689789e+01 1.72662e-11 1.38684e-10 2 4.275138901700714e+01 4.275138901699799e+01 9.15179e-12 8.52651e-12 3 6.000435897013770e+01 6.000435897013733e+01 3.69482e-13 1.75433e-11 ----------------------------------------------------------------------------------------------------- 29 Cm 1 8.402650851258052e+00 8.402650851257182e+00 8.70415e-13 2.91038e-11 2 9.772750399417031e-01 9.772750399196575e-01 2.20456e-11 3.59759e-11 3 -2.357461251803056e+01 -2.357461251803457e+01 4.00746e-12 1.38815e-10 ----------------------------------------------------------------------------------------------------- 30 Cm 1 4.152212249075293e+01 4.152212249074044e+01 1.24984e-11 3.11502e-11 2 2.345311561797170e+01 2.345311561799795e+01 2.62510e-11 3.42126e-11 3 4.904515629071260e+01 4.904515629072532e+01 1.27187e-11 7.92966e-12 ----------------------------------------------------------------------------------------------------- 31 Cm 1 2.802216222202793e+00 2.802216222199901e+00 2.89235e-12 4.78551e-11 2 1.050811938835774e+01 1.050811938835723e+01 5.11591e-13 6.73612e-11 3 1.392273876308104e+01 1.392273876305838e+01 2.26610e-11 8.95493e-10 * ----------------------------------------------------------------------------------------------------- 32 Cm 1 -5.702937488249089e+00 -5.702937488245352e+00 3.73657e-12 6.93650e-11 2 6.952848745080089e-01 6.952848745060658e-01 1.94311e-12 4.97945e-11 3 6.178064737481221e+00 6.178064737480367e+00 8.54428e-13 6.58407e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 7, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.56814e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cn | a0 = 3.35563468933 | (Configuration in file "config-Cn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cn 1 -5.213282335382078e-01 -5.213282335379215e-01 2.86327e-13 4.11560e-13 2 -7.064772147550729e-01 -7.064772147550902e-01 1.73195e-14 2.00417e-12 3 -3.408108397219043e-01 -3.408108397219185e-01 1.42109e-14 3.89855e-13 ----------------------------------------------------------------------------------------------------- 2 Cn 1 7.762442524333661e-02 7.762442524324854e-02 8.80684e-14 1.25260e-12 2 1.231120364433557e+00 1.231120364433578e+00 2.08722e-14 2.39586e-13 3 -7.776759151741343e-01 -7.776759151743043e-01 1.70086e-13 3.52940e-13 ----------------------------------------------------------------------------------------------------- 3 Cn 1 1.326404436915829e+00 1.326404436915781e+00 4.81837e-14 4.21441e-13 2 -1.507410246971612e+00 -1.507410246971514e+00 9.76996e-14 5.63771e-13 3 -2.179264135046582e-01 -2.179264135045825e-01 7.57172e-14 3.68428e-13 ----------------------------------------------------------------------------------------------------- 4 Cn 1 -1.864819357147692e+00 -1.864819357147201e+00 4.90941e-13 2.28706e-13 2 1.592130882072408e+00 1.592130882072410e+00 1.33227e-15 6.06404e-13 3 7.338088074865999e-01 7.338088074866388e-01 3.88578e-14 6.44484e-13 ----------------------------------------------------------------------------------------------------- 5 Cn 1 7.884194676073746e-01 7.884194676073017e-01 7.28306e-14 3.62377e-13 2 -8.697550084631982e-01 -8.697550084631462e-01 5.19584e-14 4.26437e-13 3 -3.096811628420756e-01 -3.096811628419101e-01 1.65534e-13 4.51028e-13 ----------------------------------------------------------------------------------------------------- 6 Cn 1 1.230071326165785e-01 1.230071326167974e-01 2.18922e-13 2.14238e-12 2 3.513925095143505e-01 3.513925095143050e-01 4.55191e-14 2.16072e-12 3 -2.519292736483303e-01 -2.519292736482536e-01 7.67164e-14 1.12865e-12 ----------------------------------------------------------------------------------------------------- 7 Cn 1 1.992653346926511e+00 1.992653346926552e+00 4.10783e-14 2.41296e-12 2 -7.965190883398904e-01 -7.965190883397328e-01 1.57541e-13 1.74272e-12 3 -1.256649873319721e+00 -1.256649873319641e+00 7.92699e-14 7.54952e-13 ----------------------------------------------------------------------------------------------------- 8 Cn 1 -1.767777603542657e+00 -1.767777603542851e+00 1.94511e-13 9.19509e-12 * 2 6.661198859537693e+00 6.661198859537586e+00 1.07470e-13 1.54277e-12 3 -5.587442354177811e+00 -5.587442354177519e+00 2.92211e-13 3.34133e-12 ----------------------------------------------------------------------------------------------------- 9 Cn 1 -9.326077547000144e-02 -9.326077547005207e-02 5.06262e-14 5.16601e-13 2 -1.692785281189037e-01 -1.692785281188173e-01 8.64586e-14 3.05422e-13 3 -1.726142342918691e-01 -1.726142342918658e-01 3.30291e-15 7.54896e-13 ----------------------------------------------------------------------------------------------------- 10 Cn 1 1.305657570671462e-01 1.305657570671743e-01 2.80609e-14 1.03620e-12 2 1.120269952194567e-01 1.120269952194645e-01 7.81319e-15 2.55462e-13 3 -2.426939689052677e-01 -2.426939689052092e-01 5.84532e-14 1.03770e-12 ----------------------------------------------------------------------------------------------------- 11 Cn 1 4.138629700472677e-01 4.138629700472463e-01 2.14273e-14 4.07563e-13 2 -3.392781094792439e-01 -3.392781094792975e-01 5.35683e-14 5.62217e-13 3 3.749085670716313e-01 3.749085670716110e-01 2.03171e-14 1.33166e-12 ----------------------------------------------------------------------------------------------------- 12 Cn 1 -2.814941124408779e-01 -2.814941124409192e-01 4.13558e-14 6.06459e-13 2 2.629489218484197e-01 2.629489218483664e-01 5.33462e-14 2.81691e-12 3 2.801196888330041e-01 2.801196888329814e-01 2.27596e-14 8.88789e-13 ----------------------------------------------------------------------------------------------------- 13 Cn 1 -7.852967540111546e-03 -7.852967540142381e-03 3.08347e-14 2.25811e-13 2 -7.097990135525256e-02 -7.097990135556433e-02 3.11765e-13 4.77257e-13 3 1.260347556357204e-01 1.260347556358573e-01 1.36863e-13 1.12685e-12 ----------------------------------------------------------------------------------------------------- 14 Cn 1 -1.909567268937212e-02 -1.909567268942025e-02 4.81351e-14 5.17509e-12 * 2 -8.105503687407889e-02 -8.105503687409193e-02 1.30451e-14 3.46667e-14 3 1.809320048457281e-02 1.809320048466707e-02 9.42683e-14 1.61312e-11 * ----------------------------------------------------------------------------------------------------- 15 Cn 1 4.849880214073914e-01 4.849880214073701e-01 2.13163e-14 1.60061e-12 2 3.822915673241128e-01 3.822915673240708e-01 4.20775e-14 8.30391e-13 3 -6.722388519831936e-01 -6.722388519833572e-01 1.63647e-13 6.54365e-13 ----------------------------------------------------------------------------------------------------- 16 Cn 1 -1.795324790924652e-01 -1.795324790923827e-01 8.24896e-14 3.94546e-13 2 -5.790468045278044e-02 -5.790468045275760e-02 2.28428e-14 8.14682e-13 3 -6.713751978016119e-02 -6.713751978008235e-02 7.88397e-14 5.99423e-13 ----------------------------------------------------------------------------------------------------- 17 Cn 1 -2.535944644502520e+00 -2.535944644502683e+00 1.62093e-13 5.93747e-13 2 -5.489553355793357e-01 -5.489553355791155e-01 2.20268e-13 9.53237e-13 3 -2.552864019278776e+00 -2.552864019278685e+00 9.10383e-14 1.86873e-12 ----------------------------------------------------------------------------------------------------- 18 Cn 1 2.573080228700114e-01 2.573080228695808e-01 4.30656e-13 1.10190e-12 2 -7.712708969875471e-01 -7.712708969876190e-01 7.18314e-14 1.36002e-12 3 -4.416365008865648e-01 -4.416365008864896e-01 7.51066e-14 4.27103e-13 ----------------------------------------------------------------------------------------------------- 19 Cn 1 2.470699345744873e+00 2.470699345745006e+00 1.32783e-13 3.65930e-13 2 1.050211003246800e-01 1.050211003244213e-01 2.58737e-13 4.63185e-13 3 2.649318002095744e+00 2.649318002095556e+00 1.88294e-13 2.54508e-12 ----------------------------------------------------------------------------------------------------- 20 Cn 1 -2.231587873679534e-01 -2.231587873679451e-01 8.27116e-15 7.58227e-13 2 4.222347985530339e-01 4.222347985530786e-01 4.47420e-14 3.57658e-13 3 3.029707941667965e-01 3.029707941667265e-01 6.99441e-14 7.07767e-13 ----------------------------------------------------------------------------------------------------- 21 Cn 1 -1.291150901518467e+00 -1.291150901518332e+00 1.34337e-13 3.10552e-12 2 -6.720323719186806e+00 -6.720323719186806e+00 0.00000e+00 1.19407e-11 * 3 7.147648947254222e+00 7.147648947255010e+00 7.87814e-13 1.63176e-11 * ----------------------------------------------------------------------------------------------------- 22 Cn 1 2.090282928884896e+00 2.090282928885079e+00 1.82965e-13 7.94920e-14 2 6.978837261278648e-01 6.978837261280321e-01 1.67311e-13 4.20330e-13 3 -1.087507921589637e+00 -1.087507921589667e+00 2.99760e-14 1.33227e-13 ----------------------------------------------------------------------------------------------------- 23 Cn 1 1.034353398823792e-01 1.034353398825973e-01 2.18117e-13 4.56107e-13 2 -3.233055772228840e-01 -3.233055772228894e-01 5.44009e-15 7.04603e-13 3 2.053104719317526e-01 2.053104719318089e-01 5.63161e-14 2.34202e-13 ----------------------------------------------------------------------------------------------------- 24 Cn 1 -1.532315238891998e+00 -1.532315238891936e+00 6.19504e-14 7.28750e-13 2 -2.953113536182393e-02 -2.953113536195249e-02 1.28567e-13 1.03013e-12 3 1.176915130552469e+00 1.176915130552265e+00 2.03171e-13 1.68332e-12 ----------------------------------------------------------------------------------------------------- 25 Cn 1 -4.137407647323213e-01 -4.137407647324859e-01 1.64591e-13 1.25155e-12 2 -2.906483327263465e-01 -2.906483327263287e-01 1.77636e-14 3.19578e-13 3 -3.438618767543197e-01 -3.438618767543572e-01 3.75255e-14 6.92391e-13 ----------------------------------------------------------------------------------------------------- 26 Cn 1 -1.759657073440642e-01 -1.759657073438325e-01 2.31704e-13 4.17055e-13 2 2.180366190876005e+00 2.180366190876170e+00 1.64757e-13 7.59837e-13 3 -1.922499797918943e+00 -1.922499797919206e+00 2.62679e-13 1.52900e-12 ----------------------------------------------------------------------------------------------------- 27 Cn 1 -1.570433926612921e+00 -1.570433926612510e+00 4.11449e-13 5.34461e-13 2 -2.192581648619418e+00 -2.192581648619444e+00 2.57572e-14 1.70486e-12 3 3.100897968332873e+00 3.100897968332875e+00 1.77636e-15 1.39577e-12 ----------------------------------------------------------------------------------------------------- 28 Cn 1 -3.136713616017325e-02 -3.136713616012939e-02 4.38677e-14 5.12430e-13 2 1.320324176403317e-01 1.320324176403328e-01 1.08247e-15 4.09534e-13 3 2.468649410391077e-01 2.468649410391605e-01 5.27911e-14 3.83304e-13 ----------------------------------------------------------------------------------------------------- 29 Cn 1 6.507087653189063e-01 6.507087653188597e-01 4.66294e-14 7.89591e-13 2 -1.818792736116330e+00 -1.818792736116351e+00 2.08722e-14 1.78524e-12 3 -1.971750182569926e+00 -1.971750182569916e+00 9.76996e-15 6.72573e-13 ----------------------------------------------------------------------------------------------------- 30 Cn 1 8.642413162449052e-01 8.642413162449156e-01 1.04361e-14 8.82960e-13 2 8.807234744735127e-01 8.807234744736641e-01 1.51323e-13 9.32365e-13 3 -1.048749368315210e-01 -1.048749368314511e-01 6.99302e-14 3.87759e-13 ----------------------------------------------------------------------------------------------------- 31 Cn 1 1.856222993798897e-01 1.856222993798419e-01 4.78229e-14 1.34892e-13 2 3.199170317969327e-01 3.199170317973960e-01 4.63296e-13 1.00037e-12 3 1.998380028078796e-01 1.998380028078947e-01 1.51545e-14 6.32272e-14 ----------------------------------------------------------------------------------------------------- 32 Cn 1 5.494147324345054e-01 5.494147324343224e-01 1.83076e-13 5.57665e-13 2 1.962778356868164e+00 1.962778356867996e+00 1.67644e-13 4.88698e-12 * 3 1.759066365486437e+00 1.759066365486539e+00 1.02807e-13 2.12586e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 13, direction = 2: |F_model - F_numer| error = --------------------------------- = 4.39229e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Co | a0 = 3.46565246582 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -2.528771083094886e+00 -2.528771083087598e+00 7.28750e-12 2.13323e-11 2 -4.273309848105879e+00 -4.273309848104041e+00 1.83853e-12 1.83977e-11 3 -8.290542097340058e+00 -8.290542097348062e+00 8.00426e-12 1.71827e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -3.795539972350047e+01 -3.795539972350267e+01 2.20268e-12 3.74598e-11 2 -2.123931367265480e+01 -2.123931367265159e+01 3.21165e-12 2.75726e-11 3 -1.925142378635844e+01 -1.925142378635781e+01 6.28830e-13 1.81473e-11 ----------------------------------------------------------------------------------------------------- 3 Co 1 6.607423670219937e+00 6.607423670217351e+00 2.58638e-12 1.93872e-11 2 -2.070197502614430e+01 -2.070197502614261e+01 1.68399e-12 4.35350e-11 3 3.193033565154367e+00 3.193033565152866e+00 1.50058e-12 3.67240e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 -6.743881073273513e+00 -6.743881073273408e+00 1.04805e-13 1.34630e-11 2 7.000885525951691e+00 7.000885525954729e+00 3.03757e-12 1.57137e-11 3 1.504473641441572e+01 1.504473641441639e+01 6.69687e-13 1.30189e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 4.974156741277392e+00 4.974156741278516e+00 1.12355e-12 1.99671e-11 2 -4.690132098784698e+00 -4.690132098785880e+00 1.18217e-12 5.50671e-11 3 -2.611839572301340e+00 -2.611839572305249e+00 3.90843e-12 4.55183e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 2.893124484483415e+01 2.893124484483734e+01 3.19034e-12 8.86793e-11 2 -1.267544736633419e+01 -1.267544736633604e+01 1.85629e-12 1.84990e-11 3 -3.414446532788641e+01 -3.414446532789300e+01 6.59384e-12 1.28253e-11 ----------------------------------------------------------------------------------------------------- 7 Co 1 -7.888452189229731e-01 -7.888452189240309e-01 1.05782e-12 2.43823e-11 2 -7.223543957050740e+00 -7.223543957059053e+00 8.31246e-12 3.34142e-11 3 1.833554567733561e-01 1.833554567746345e-01 1.27839e-12 2.33849e-11 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.194844050669999e+01 -2.194844050670522e+01 5.22959e-12 5.41078e-12 2 -3.829006649420189e+01 -3.829006649419926e+01 2.63611e-12 8.94573e-12 3 7.444972193506977e+01 7.444972193506733e+01 2.44427e-12 3.89662e-11 ----------------------------------------------------------------------------------------------------- 9 Co 1 -2.878692901423930e+01 -2.878692901423793e+01 1.36424e-12 7.32001e-11 2 -1.311770863162018e+01 -1.311770863161648e+01 3.69482e-12 2.60396e-11 3 -1.038311005162615e+01 -1.038311005163224e+01 6.09468e-12 9.52127e-12 ----------------------------------------------------------------------------------------------------- 10 Co 1 1.155604901417389e+01 1.155604901417311e+01 7.76268e-13 1.20668e-11 2 3.638105928553937e+01 3.638105928553291e+01 6.45883e-12 7.13527e-11 3 -2.060152362757194e+01 -2.060152362758099e+01 9.05587e-12 3.67670e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -2.905142971498509e+01 -2.905142971497301e+01 1.20828e-11 3.73781e-11 2 -9.365119294926038e+01 -9.365119294926345e+01 3.06954e-12 1.52909e-10 * 3 -4.216694951137362e+01 -4.216694951137488e+01 1.25766e-12 3.58469e-11 ----------------------------------------------------------------------------------------------------- 12 Co 1 -2.571417863349648e+01 -2.571417863349749e+01 1.00897e-12 3.87427e-10 * 2 1.044810688600859e+02 1.044810688600935e+02 7.60281e-12 1.17453e-10 3 -1.116798577509247e+02 -1.116798577509257e+02 9.94760e-13 2.76131e-10 * ----------------------------------------------------------------------------------------------------- 13 Co 1 2.631941022913882e+01 2.631941022913825e+01 5.79092e-13 5.19798e-11 2 6.544507428831145e+01 6.544507428831402e+01 2.57216e-12 4.16236e-11 3 -4.558401859282705e+01 -4.558401859282454e+01 2.50822e-12 1.73301e-11 ----------------------------------------------------------------------------------------------------- 14 Co 1 -8.555182154988861e-01 -8.555182154918997e-01 6.98641e-12 1.33725e-11 2 2.077851026791650e+00 2.077851026796425e+00 4.77485e-12 1.11666e-11 3 -3.054911747053680e+00 -3.054911747052593e+00 1.08669e-12 1.21241e-11 ----------------------------------------------------------------------------------------------------- 15 Co 1 4.596391749045426e+00 4.596391749047857e+00 2.43094e-12 5.61862e-12 2 1.448374982917668e+01 1.448374982917057e+01 6.10179e-12 9.67937e-12 3 1.494002960526423e+01 1.494002960526185e+01 2.37677e-12 6.16236e-11 ----------------------------------------------------------------------------------------------------- 16 Co 1 5.167505407959716e+01 5.167505407958997e+01 7.19069e-12 6.59526e-11 2 3.310424025899442e+01 3.310424025899437e+01 5.68434e-14 1.61720e-11 3 2.476938357012996e+00 2.476938357008148e+00 4.84723e-12 1.23239e-11 ----------------------------------------------------------------------------------------------------- 17 Co 1 -2.352935926072323e+01 -2.352935926072241e+01 8.20677e-13 1.59694e-11 2 -1.156658577529340e+01 -1.156658577529306e+01 3.33955e-13 6.84608e-12 3 -2.264831742331723e+01 -2.264831742331561e+01 1.62714e-12 3.57758e-12 ----------------------------------------------------------------------------------------------------- 18 Co 1 -1.149101992457162e+01 -1.149101992456925e+01 2.36788e-12 1.21337e-08 * 2 1.996233016952744e+01 1.996233016953126e+01 3.81917e-12 1.69322e-11 3 -1.249282228644848e+01 -1.249282228644925e+01 7.67386e-13 3.72076e-11 ----------------------------------------------------------------------------------------------------- 19 Co 1 2.317620828256621e+01 2.317620828256412e+01 2.08900e-12 8.33822e-12 2 -1.012613766811997e+01 -1.012613766812589e+01 5.91704e-12 2.52651e-11 3 1.676322611477662e+01 1.676322611477198e+01 4.63984e-12 1.41814e-10 * ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.248878420718048e+01 -1.248878420719691e+01 1.64260e-11 3.55627e-11 2 1.329372660103884e+01 1.329372660104130e+01 2.45670e-12 2.06928e-11 3 6.335867206029457e+00 6.335867206023922e+00 5.53513e-12 1.19726e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.054249417026507e+01 -1.054249417027792e+01 1.28555e-11 4.10889e-11 2 -1.763273010645811e+01 -1.763273010645896e+01 8.45546e-13 5.54650e-11 3 -6.667014814804550e+00 -6.667014814806731e+00 2.18137e-12 8.29292e-12 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.770499902643058e+01 1.770499902642681e+01 3.76943e-12 3.01625e-11 2 1.273051824318705e+01 1.273051824318699e+01 6.03961e-14 4.38671e-11 3 7.989456271983881e+00 7.989456271994905e+00 1.10241e-11 1.17044e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 3.577393406661995e+00 3.577393406673796e+00 1.18012e-11 1.69247e-11 2 1.413390924947764e+00 1.413390924943191e+00 4.57301e-12 1.65807e-11 3 3.686502701861830e+00 3.686502701856966e+00 4.86367e-12 3.70863e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 2.774453032736315e+01 2.774453032737951e+01 1.63638e-11 4.11937e-11 2 -2.614873055796391e+01 -2.614873055798897e+01 2.50573e-11 2.26983e-11 3 3.304367036119757e+01 3.304367036119947e+01 1.90425e-12 4.18936e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.140254256225540e+01 -1.140254256225930e+01 3.90621e-12 3.11946e-11 2 -1.209714771666100e+02 -1.209714771666051e+02 4.83169e-12 3.30971e-11 3 9.341454891318635e+01 9.341454891318777e+01 1.42109e-12 6.37357e-11 ----------------------------------------------------------------------------------------------------- 26 Co 1 1.055692193154646e+01 1.055692193154720e+01 7.33635e-13 2.51177e-11 2 5.103175361604774e+01 5.103175361605744e+01 9.69891e-12 1.95044e-11 3 4.280658223026404e+01 4.280658223027574e+01 1.16955e-11 1.47864e-10 * ----------------------------------------------------------------------------------------------------- 27 Co 1 -2.707430588190785e+01 -2.707430588191317e+01 5.32197e-12 1.36069e-11 2 1.777937280400393e+01 1.777937280400985e+01 5.92237e-12 1.38733e-11 3 2.164705075368125e+01 2.164705075368127e+01 1.77636e-14 9.14042e-11 ----------------------------------------------------------------------------------------------------- 28 Co 1 -4.461814235515812e+00 -4.461814235520706e+00 4.89386e-12 4.05214e-11 2 1.823260746939326e+01 1.823260746939194e+01 1.32516e-12 1.84862e-10 * 3 2.394122109650630e+01 2.394122109650368e+01 2.62546e-12 2.14051e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 4.039121084127961e+01 4.039121084127481e+01 4.80327e-12 3.99325e-12 2 7.033862370711661e+00 7.033862370711659e+00 1.77636e-15 1.09921e-11 3 -1.462671956898192e+01 -1.462671956898540e+01 3.48166e-12 2.12701e-11 ----------------------------------------------------------------------------------------------------- 30 Co 1 3.068353776337291e+00 3.068353776345828e+00 8.53673e-12 2.15645e-11 2 1.879364289606274e+01 1.879364289607325e+01 1.05125e-11 5.23777e-11 3 -2.799622867612086e+01 -2.799622867612062e+01 2.41585e-13 2.61906e-11 ----------------------------------------------------------------------------------------------------- 31 Co 1 1.703026237591132e+01 1.703026237590144e+01 9.88365e-12 3.66310e-10 * 2 -3.848948645088895e+01 -3.848948645089631e+01 7.35412e-12 2.40945e-11 3 2.190741643022770e+01 2.190741643023787e+01 1.01714e-11 4.59721e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 -2.254589687025239e+01 -2.254589687025634e+01 3.94351e-12 5.15357e-11 2 1.755270359971972e+01 1.755270359971541e+01 4.30944e-12 5.88365e-11 3 3.763874215309988e-01 3.763874215238097e-01 7.18914e-12 8.67140e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.91004e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cr | a0 = 3.82322978973 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 -7.264788903450614e+00 -7.264788903453920e+00 3.30580e-12 1.37819e-11 2 -4.387999633511650e+00 -4.387999633515121e+00 3.47100e-12 7.01847e-11 3 -6.115501159445215e+00 -6.115501159449328e+00 4.11315e-12 2.44036e-11 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -1.734191895240024e+00 -1.734191895244156e+00 4.13269e-12 2.29483e-11 2 4.238968635682904e+01 4.238968635684180e+01 1.27613e-11 6.54623e-11 3 -7.352547302768686e+01 -7.352547302768362e+01 3.24007e-12 8.83773e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 3.609385310590661e+00 3.609385310584669e+00 5.99210e-12 1.74136e-11 2 -5.324834001524854e+01 -5.324834001524960e+01 1.05871e-12 4.79830e-11 3 4.297112652463312e+01 4.297112652462796e+01 5.16565e-12 7.72928e-11 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.933405829257152e+01 -1.933405829259470e+01 2.31850e-11 2.11173e-11 2 -2.062899454367138e+00 -2.062899454370174e+00 3.03579e-12 4.21458e-11 3 2.692440595185689e+01 2.692440595186036e+01 3.46745e-12 4.55387e-11 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -1.459044745008194e+01 -1.459044745008013e+01 1.81366e-12 4.68123e-11 2 -3.225557293325196e+00 -3.225557293329301e+00 4.10472e-12 2.25004e-10 * 3 -1.648446494121176e+01 -1.648446494120995e+01 1.81544e-12 7.42268e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 2.306955949362880e+00 2.306955949364453e+00 1.57296e-12 2.31251e-11 2 -3.355471766917689e+00 -3.355471766911799e+00 5.89040e-12 2.86682e-11 3 2.976344941298029e-01 2.976344940906901e-01 3.91128e-11 3.79884e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 1.333832168458266e+01 1.333832168458257e+01 8.88178e-14 4.29043e-11 2 2.586823108427410e+00 2.586823108417061e+00 1.03491e-11 3.07976e-12 3 1.605183848717966e+01 1.605183848716863e+01 1.10312e-11 1.36815e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 3.451857392926337e+01 3.451857392926063e+01 2.74269e-12 2.27161e-11 2 1.613195737693288e+01 1.613195737693455e+01 1.67688e-12 2.32596e-11 3 2.908812751191258e+01 2.908812751192068e+01 8.10374e-12 5.00009e-11 ----------------------------------------------------------------------------------------------------- 9 Cr 1 2.167319443871825e+00 2.167319443866415e+00 5.40989e-12 1.65525e-09 * 2 1.993734898900646e+01 1.993734898900777e+01 1.31450e-12 7.44045e-11 3 -1.505329749505704e+01 -1.505329749505533e+01 1.71774e-12 5.94707e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -4.770139947079215e+00 -4.770139947078376e+00 8.38440e-13 3.09734e-11 2 3.858631609356680e+00 3.858631609357763e+00 1.08269e-12 5.94160e-11 3 4.424525934882921e+00 4.424525934881825e+00 1.09601e-12 1.34452e-11 ----------------------------------------------------------------------------------------------------- 11 Cr 1 1.082852577288579e+00 1.082852577285164e+00 3.41505e-12 3.42664e-11 2 -3.378355329435254e+01 -3.378355329434813e+01 4.40536e-12 7.87566e-11 3 -2.863959119237484e+01 -2.863959119236941e+01 5.43210e-12 2.67057e-11 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -7.562548823207952e+00 -7.562548823198623e+00 9.32943e-12 1.49258e-11 2 -9.659214330518041e-02 -9.659214330648869e-02 1.30827e-12 1.16955e-12 3 -9.837094948540987e+00 -9.837094948531947e+00 9.03988e-12 2.55014e-11 ----------------------------------------------------------------------------------------------------- 13 Cr 1 2.331678225404813e+00 2.331678225397189e+00 7.62368e-12 2.98295e-11 2 -2.024529615191743e+00 -2.024529615191351e+00 3.92575e-13 7.51728e-11 3 4.360117604800587e+00 4.360117604781268e+00 1.93188e-11 5.16724e-11 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -1.640801800561076e+00 -1.640801800567725e+00 6.64868e-12 6.82476e-12 2 -1.104342267359560e+00 -1.104342267362405e+00 2.84572e-12 1.32223e-11 3 1.875199160855526e-01 1.875199160861628e-01 6.10123e-13 3.56766e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 1.417279928606390e+00 1.417279928606112e+00 2.78222e-13 2.37663e-11 2 -1.945392301252239e+01 -1.945392301252426e+01 1.87583e-12 2.84075e-11 3 -1.367600377033048e+01 -1.367600377033450e+01 4.01990e-12 4.30465e-11 ----------------------------------------------------------------------------------------------------- 16 Cr 1 -4.393883957991457e+01 -4.393883957991645e+01 1.87583e-12 9.56675e-11 2 4.680063829792473e+00 4.680063829802468e+00 9.99556e-12 3.70015e-11 3 -4.242306053902480e+01 -4.242306053903086e+01 6.06093e-12 3.47029e-11 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -2.162819245543046e+01 -2.162819245543479e+01 4.33076e-12 1.29958e-11 2 -2.646214805977834e+01 -2.646214805977108e+01 7.25109e-12 6.32454e-11 3 5.240005118867548e+00 5.240005118857805e+00 9.74332e-12 5.58504e-11 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.874792279663026e+01 2.874792279661509e+01 1.51701e-11 4.21660e-09 * 2 2.677123806315765e+01 2.677123806316254e+01 4.88143e-12 3.21236e-11 3 -1.130801082741786e+01 -1.130801082742078e+01 2.92211e-12 3.19051e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -1.414087024108466e+00 -1.414087024109810e+00 1.34426e-12 1.50876e-10 2 -2.777534751527698e+00 -2.777534751533905e+00 6.20659e-12 5.49960e-11 3 5.830506565188999e+00 5.830506565193775e+00 4.77574e-12 2.39249e-11 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -1.115002753527288e+01 -1.115002753526099e+01 1.18892e-11 3.65485e-11 2 -1.561777404668696e+01 -1.561777404666885e+01 1.81117e-11 1.35303e-10 3 2.125348467747410e+01 2.125348467747202e+01 2.08189e-12 1.05313e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 2.157537275841669e-01 2.157537275823255e-01 1.84144e-12 1.89060e-11 2 1.454216485807466e+00 1.454216485811435e+00 3.96971e-12 2.59437e-11 3 -6.148525922874588e+00 -6.148525922882015e+00 7.42784e-12 2.27693e-11 ----------------------------------------------------------------------------------------------------- 22 Cr 1 5.232183166881687e+00 5.232183166886589e+00 4.90186e-12 1.06244e-11 2 8.422695385827799e+00 8.422695385826124e+00 1.67510e-12 4.62368e-11 3 -1.877198914923622e+01 -1.877198914924259e+01 6.36291e-12 2.78817e-11 ----------------------------------------------------------------------------------------------------- 23 Cr 1 2.044529609027755e-01 2.044529609094133e-01 6.63783e-12 2.47391e-11 2 -8.416400353987772e+00 -8.416400353996263e+00 8.49099e-12 1.04471e-10 3 1.018388802355924e+01 1.018388802355378e+01 5.46230e-12 3.34595e-11 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -3.302320345923502e+01 -3.302320345922727e+01 7.75202e-12 6.30486e-10 * 2 -5.421295310445221e+01 -5.421295310444663e+01 5.58487e-12 2.66454e-11 3 3.478096793059206e+01 3.478096793059083e+01 1.23634e-12 5.02496e-11 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.951509606005643e+01 -1.951509606003508e+01 2.13483e-11 1.08713e-12 2 -3.653916014182206e+01 -3.653916014181721e+01 4.85301e-12 4.79901e-11 3 -5.979660688431006e+01 -5.979660688431403e+01 3.97193e-12 6.10925e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 3.070761089319224e+01 3.070761089319049e+01 1.75504e-12 9.23244e-11 2 3.556612992334077e+01 3.556612992333564e+01 5.13012e-12 8.02913e-11 3 6.959624401362773e+00 6.959624401365420e+00 2.64677e-12 1.07245e-09 * ----------------------------------------------------------------------------------------------------- 27 Cr 1 2.555362942977822e+01 2.555362942979632e+01 1.81011e-11 1.13168e-10 2 -3.236007007826284e+01 -3.236007007826600e+01 3.16192e-12 2.57288e-11 3 1.004784440257402e+01 1.004784440256959e+01 4.43556e-12 2.81748e-11 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.898969259121139e+01 -2.898969259119980e+01 1.15854e-11 5.42251e-11 2 6.794337965545412e+01 6.794337965545688e+01 2.75691e-12 3.68345e-11 3 5.602082068929324e+01 5.602082068929168e+01 1.55609e-12 6.21583e-11 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -2.827907270844710e+01 -2.827907270843825e+01 8.84626e-12 3.89910e-11 2 1.495904375645847e+01 1.495904375644629e+01 1.21840e-11 2.71871e-11 3 -5.115361070838718e+01 -5.115361070838539e+01 1.79057e-12 3.74115e-10 * ----------------------------------------------------------------------------------------------------- 30 Cr 1 4.366300046614758e+01 4.366300046615527e+01 7.68807e-12 6.99956e-11 2 1.984225856818769e+01 1.984225856820219e+01 1.45057e-11 7.67741e-12 3 5.664444152844355e+01 5.664444152843352e+01 1.00329e-11 1.15193e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 4.091590882484219e+01 4.091590882485592e+01 1.37277e-11 3.84830e-11 2 2.631696641486256e+01 2.631696641486167e+01 8.91731e-13 6.60769e-11 3 2.114251875476055e+01 2.114251875476447e+01 3.91864e-12 6.25668e-11 ----------------------------------------------------------------------------------------------------- 32 Cr 1 8.822359210938346e+00 8.822359210932746e+00 5.60085e-12 6.93650e-11 2 8.268809509178055e+00 8.268809509178956e+00 9.00613e-13 2.56790e-11 3 5.238320483007569e-01 5.238320482696303e-01 3.11267e-11 1.78016e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.31412e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cs | a0 = 6.71128368378 | (Configuration in file "config-Cs.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cs 1 -1.873112862985827e+00 -1.873112862986600e+00 7.73381e-13 1.13864e-11 2 -1.845258823055108e+00 -1.845258823053366e+00 1.74216e-12 5.34039e-12 3 -1.759667559851880e+00 -1.759667559851197e+00 6.82787e-13 5.80869e-12 ----------------------------------------------------------------------------------------------------- 2 Cs 1 4.161771892574976e-01 4.161771892574047e-01 9.28702e-14 5.71293e-12 2 2.977002818328253e+00 2.977002818328252e+00 1.33227e-15 9.81482e-12 3 -2.890053522670152e+00 -2.890053522668523e+00 1.62981e-12 1.50964e-11 ----------------------------------------------------------------------------------------------------- 3 Cs 1 -1.128697109353593e+00 -1.128697109353128e+00 4.64739e-13 8.53939e-12 2 -2.850257538216927e+00 -2.850257538219512e+00 2.58504e-12 1.13265e-11 3 3.974730314298079e+00 3.974730314299802e+00 1.72307e-12 3.83027e-12 ----------------------------------------------------------------------------------------------------- 4 Cs 1 -1.327313549644142e+00 -1.327313549643094e+00 1.04827e-12 1.73790e-11 2 1.689221368205873e+00 1.689221368206195e+00 3.22409e-13 7.12452e-12 3 1.575650641334406e+00 1.575650641333304e+00 1.10201e-12 1.44451e-11 ----------------------------------------------------------------------------------------------------- 5 Cs 1 1.138003539043353e+00 1.138003539043660e+00 3.06866e-13 5.14300e-12 2 -8.059844166595891e-01 -8.059844166618977e-01 2.30860e-12 7.53253e-12 3 -2.334359920332611e+00 -2.334359920333187e+00 5.75540e-13 7.53442e-12 ----------------------------------------------------------------------------------------------------- 6 Cs 1 -3.842546319404999e-01 -3.842546319401063e-01 3.93630e-13 3.15120e-12 2 2.506048297484820e-01 2.506048297473012e-01 1.18083e-12 8.68844e-12 3 -1.190561353348080e-01 -1.190561353358562e-01 1.04820e-12 6.63201e-12 ----------------------------------------------------------------------------------------------------- 7 Cs 1 7.005120416436927e-01 7.005120416448388e-01 1.14608e-12 9.45366e-12 2 -7.034418775633269e-02 -7.034418775630520e-02 2.74919e-14 1.56418e-12 3 1.229773173192048e+00 1.229773173191532e+00 5.15588e-13 1.86962e-12 ----------------------------------------------------------------------------------------------------- 8 Cs 1 1.603052539557108e+00 1.603052539555768e+00 1.33915e-12 3.78764e-12 2 1.318551444303480e+00 1.318551444304328e+00 8.48877e-13 1.63034e-11 3 3.319735018115852e-01 3.319735018115612e-01 2.40918e-14 5.27728e-12 ----------------------------------------------------------------------------------------------------- 9 Cs 1 -1.444022840493313e+00 -1.444022840493159e+00 1.53433e-13 4.63962e-12 2 -1.783444198255360e+00 -1.783444198255400e+00 3.95239e-14 5.36393e-12 3 -9.854717128732458e-01 -9.854717128743777e-01 1.13198e-12 9.08496e-12 ----------------------------------------------------------------------------------------------------- 10 Cs 1 9.930343676255786e-01 9.930343676228170e-01 2.76157e-12 2.87792e-12 2 1.125038451638410e+00 1.125038451639028e+00 6.17284e-13 4.70024e-12 3 3.537084504145206e-01 3.537084504174500e-01 2.92943e-12 1.07749e-11 ----------------------------------------------------------------------------------------------------- 11 Cs 1 -1.120465985257881e+00 -1.120465985257254e+00 6.27720e-13 6.15574e-12 2 5.200762890570734e-01 5.200762890557519e-01 1.32150e-12 8.31635e-12 3 1.647561361151005e+00 1.647561361151657e+00 6.52367e-13 6.84541e-12 ----------------------------------------------------------------------------------------------------- 12 Cs 1 -1.670180601007551e+00 -1.670180601006291e+00 1.26010e-12 7.61413e-12 2 1.523667521385457e+00 1.523667521385867e+00 4.09894e-13 7.49911e-12 3 -2.206822662784157e+00 -2.206822662784400e+00 2.43361e-13 1.10449e-11 ----------------------------------------------------------------------------------------------------- 13 Cs 1 1.438378951478273e+00 1.438378951483306e+00 5.03264e-12 1.89539e-11 2 -4.846857120374558e-01 -4.846857120338935e-01 3.56226e-12 1.50021e-11 3 -1.662940954335549e+00 -1.662940954337276e+00 1.72728e-12 6.58673e-12 ----------------------------------------------------------------------------------------------------- 14 Cs 1 5.124539383241831e-01 5.124539383226587e-01 1.52434e-12 1.46061e-12 2 1.472665133522638e+00 1.472665133522668e+00 3.01981e-14 1.42291e-11 3 -1.995769090842061e+00 -1.995769090841861e+00 2.00506e-13 5.18652e-12 ----------------------------------------------------------------------------------------------------- 15 Cs 1 1.975349267635753e-01 1.975349267634600e-01 1.15324e-13 2.13080e-13 2 -1.836881610881342e+00 -1.836881610881528e+00 1.85851e-13 1.00202e-11 3 1.700563668342347e+00 1.700563668342375e+00 2.77556e-14 4.88032e-12 ----------------------------------------------------------------------------------------------------- 16 Cs 1 -2.299945035767578e+00 -2.299945035767946e+00 3.67706e-13 8.49987e-12 2 5.918662264383174e-01 5.918662264401249e-01 1.80744e-12 6.21259e-12 3 -5.316887930482811e-01 -5.316887930481335e-01 1.47549e-13 6.13842e-12 ----------------------------------------------------------------------------------------------------- 17 Cs 1 3.133373210379794e-02 3.133373210428888e-02 4.90941e-13 7.22125e-12 2 -1.668460448919043e-01 -1.668460448901513e-01 1.75301e-12 5.47268e-12 3 -2.166769182346090e-01 -2.166769182348549e-01 2.45942e-13 3.86990e-12 ----------------------------------------------------------------------------------------------------- 18 Cs 1 1.660832945088595e+00 1.660832945088326e+00 2.69784e-13 2.13940e-12 2 -1.395246602703232e+00 -1.395246602701297e+00 1.93490e-12 1.13378e-11 3 -3.207758375144569e+00 -3.207758375144324e+00 2.45137e-13 5.18430e-12 ----------------------------------------------------------------------------------------------------- 19 Cs 1 -1.360554052239151e+00 -1.360554052240214e+00 1.06226e-12 2.48581e-11 2 -6.369580028692543e-01 -6.369580028706341e-01 1.37979e-12 1.99407e-12 3 5.817257271253423e-01 5.817257271254972e-01 1.54876e-13 1.79365e-11 ----------------------------------------------------------------------------------------------------- 20 Cs 1 -2.551488885617051e+00 -2.551488885616242e+00 8.09131e-13 4.16422e-12 2 -2.058729535487169e+00 -2.058729535499227e+00 1.20584e-11 1.66280e-11 3 1.892156659294695e+00 1.892156659294978e+00 2.82663e-13 5.53824e-12 ----------------------------------------------------------------------------------------------------- 21 Cs 1 1.076829211714377e+00 1.076829211714265e+00 1.11688e-13 1.04305e-11 2 -7.580643793989719e-01 -7.580643793968326e-01 2.13929e-12 4.35729e-12 3 -5.802078228153946e-01 -5.802078228163247e-01 9.30034e-13 5.30698e-12 ----------------------------------------------------------------------------------------------------- 22 Cs 1 1.583020779829578e-02 1.583020779848318e-02 1.87399e-13 5.74025e-12 2 -2.796200582284799e-01 -2.796200582281917e-01 2.88158e-13 1.84136e-11 3 1.912812045451041e-01 1.912812045465109e-01 1.40682e-12 1.96584e-11 ----------------------------------------------------------------------------------------------------- 23 Cs 1 3.958613213607375e-01 3.958613213613414e-01 6.03906e-13 1.77525e-11 2 -3.869504703453469e-01 -3.869504703434539e-01 1.89299e-12 1.29575e-11 3 2.319261233873065e-02 2.319261233800412e-02 7.26526e-13 4.26260e-11 * ----------------------------------------------------------------------------------------------------- 24 Cs 1 1.311707978360183e+00 1.311707978359975e+00 2.08056e-13 6.06959e-12 2 1.852792224096350e+00 1.852792224096780e+00 4.30322e-13 6.25899e-12 3 7.161751451953896e-01 7.161751451951442e-01 2.45359e-13 8.06535e-11 * ----------------------------------------------------------------------------------------------------- 25 Cs 1 -2.278131065998700e+00 -2.278131065994880e+00 3.82050e-12 4.64571e-11 * 2 -2.031325501592208e+00 -2.031325501594667e+00 2.45892e-12 2.89324e-11 3 -1.447521993517536e+00 -1.447521993518163e+00 6.26610e-13 3.95617e-12 ----------------------------------------------------------------------------------------------------- 26 Cs 1 3.097699323645192e+00 3.097699323641724e+00 3.46878e-12 2.79692e-11 2 1.635907878698212e+00 1.635907878696564e+00 1.64757e-12 1.16416e-11 3 1.351189923841866e+00 1.351189923842604e+00 7.38520e-13 2.18792e-11 ----------------------------------------------------------------------------------------------------- 27 Cs 1 2.120704101781027e+00 2.120704101783074e+00 2.04725e-12 3.64242e-12 2 2.635386623527514e+00 2.635386623531433e+00 3.91953e-12 1.89635e-11 3 1.884766178811814e+00 1.884766178812429e+00 6.15064e-13 1.24400e-11 ----------------------------------------------------------------------------------------------------- 28 Cs 1 -1.836709749710528e-01 -1.836709749721958e-01 1.14300e-12 7.03396e-12 2 7.810591790224493e-01 7.810591790251565e-01 2.70728e-12 1.18979e-11 3 9.105621712046336e-01 9.105621712047657e-01 1.32117e-13 2.10232e-12 ----------------------------------------------------------------------------------------------------- 29 Cs 1 3.826764674845921e-01 3.826764674854936e-01 9.01557e-13 1.80780e-11 2 -9.446336651684080e-01 -9.446336651673934e-01 1.01452e-12 9.06342e-12 3 4.437512378600885e-01 4.437512378638394e-01 3.75089e-12 7.33563e-12 ----------------------------------------------------------------------------------------------------- 30 Cs 1 1.640651956656550e+00 1.640651956656407e+00 1.43441e-13 8.79714e-11 * 2 -1.519010086237731e-02 -1.519010086654399e-02 4.16669e-12 7.92015e-12 3 8.144557382292067e-01 8.144557382281602e-01 1.04650e-12 1.56288e-11 ----------------------------------------------------------------------------------------------------- 31 Cs 1 -4.078945200659576e-01 -4.078945200647088e-01 1.24883e-12 6.33654e-12 2 -2.261202855412446e-01 -2.261202855383226e-01 2.92202e-12 1.88199e-12 3 -5.005954224759587e-01 -5.005954224745701e-01 1.38856e-12 6.59761e-12 ----------------------------------------------------------------------------------------------------- 32 Cs 1 -7.035426243443120e-01 -7.035426243460746e-01 1.76259e-12 2.60646e-11 2 2.027011459782041e-01 2.027011459763597e-01 1.84436e-12 4.36956e-12 3 8.153731752699528e-01 8.153731752676712e-01 2.28162e-12 1.84206e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 30, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.74303e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.63068675995 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.241168919165272e+00 2.241168919159585e+00 5.68701e-12 8.33733e-12 2 1.697041280404975e+00 1.697041280396988e+00 7.98672e-12 3.87768e-11 3 1.192547882763455e+00 1.192547882759997e+00 3.45768e-12 3.07236e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.880675458272179e+01 -5.880675458272185e+01 5.68434e-14 1.43814e-11 2 3.886436727336045e+01 3.886436727335114e+01 9.30811e-12 5.51239e-11 3 -1.533832578962610e+00 -1.533832578967934e+00 5.32441e-12 3.82556e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.074706956996372e+01 2.074706956996859e+01 4.86722e-12 1.52092e-11 2 -3.205204591932112e+01 -3.205204591931571e+01 5.41434e-12 3.42055e-11 3 -3.435327734721266e+01 -3.435327734721172e+01 9.45022e-13 1.11527e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.101753517637314e+02 -1.101753517637262e+02 5.20117e-12 1.19087e-11 2 -8.603923718385441e+01 -8.603923718387000e+01 1.55893e-11 5.44276e-11 3 7.539571650784263e+00 7.539571650784920e+00 6.57252e-13 4.30047e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.313427779307568e+01 3.313427779308223e+01 6.55120e-12 3.11360e-11 2 -6.593999259732750e+01 -6.593999259731436e+01 1.31450e-11 8.88321e-11 3 3.240108901729739e+00 3.240108901728125e+00 1.61382e-12 1.13425e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 3.701172807408198e+01 3.701172807407572e+01 6.25988e-12 4.87219e-11 2 1.786144081591032e+01 1.786144081590921e+01 1.11200e-12 1.53300e-11 3 -1.988777849480571e+01 -1.988777849481070e+01 4.98801e-12 4.47642e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 2.359440486289915e+01 2.359440486290183e+01 2.67875e-12 1.49818e-11 2 5.846391448176961e-01 5.846391448172670e-01 4.29101e-13 7.58819e-10 * 3 -2.092085835257809e+01 -2.092085835257319e+01 4.89564e-12 2.88694e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.159545498110726e+02 -1.159545498110730e+02 4.54747e-13 8.63025e-11 2 -9.729206760197293e+01 -9.729206760196837e+01 4.56168e-12 1.05302e-10 3 2.050129896881481e+01 2.050129896881696e+01 2.15294e-12 1.61080e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -4.624063746783074e+00 -4.624063746781583e+00 1.49125e-12 1.17441e-10 2 -1.871947953189846e+01 -1.871947953190081e+01 2.35190e-12 2.36646e-11 3 -3.824667754880105e+01 -3.824667754879690e+01 4.14957e-12 1.57812e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -2.737243686063605e+01 -2.737243686062421e+01 1.18412e-11 3.26281e-11 2 2.212033465670709e+01 2.212033465673302e+01 2.59313e-11 1.22036e-11 3 -1.461904955349478e+01 -1.461904955348749e+01 7.28839e-12 7.28875e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 9.576663383289150e+01 9.576663383289291e+01 1.40687e-12 8.55636e-11 2 8.771467538815583e+01 8.771467538816786e+01 1.20366e-11 6.08372e-09 * 3 2.853702252144323e+01 2.853702252145445e+01 1.12195e-11 8.56737e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 6.981367613837439e-01 6.981367613921734e-01 8.42948e-12 5.70518e-11 2 3.119219647597101e+01 3.119219647596729e+01 3.71614e-12 5.15215e-11 3 2.863426380875235e+01 2.863426380874224e+01 1.01075e-11 4.02309e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 3.990424308117317e+01 3.990424308118759e+01 1.44169e-11 5.72555e-11 2 -1.010180039182615e+01 -1.010180039182167e+01 4.47997e-12 6.16751e-11 3 -2.778196739694890e+01 -2.778196739695748e+01 8.57625e-12 4.14531e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -9.493537019377580e-01 -9.493537019292809e-01 8.47711e-12 1.84393e-11 2 -1.391229016398053e+00 -1.391229016394760e+00 3.29270e-12 1.48663e-11 3 2.856089853131564e+00 2.856089853133605e+00 2.04148e-12 2.84257e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 7.637042843085455e+01 7.637042843084770e+01 6.84963e-12 4.42668e-11 2 1.533874472140947e+02 1.533874472140871e+02 7.61702e-12 5.93445e-11 3 -8.446470369545666e+01 -8.446470369545210e+01 4.56168e-12 2.23821e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.402301195905108e+01 1.402301195904731e+01 3.76232e-12 1.87086e-11 2 1.648007816416782e+01 1.648007816417397e+01 6.14619e-12 2.18527e-11 3 -6.519657036210643e+00 -6.519657036212518e+00 1.87494e-12 2.19975e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -4.729869674138651e+01 -4.729869674138113e+01 5.37881e-12 3.31255e-11 2 -2.255424442798718e+00 -2.255424442796641e+00 2.07701e-12 3.01528e-11 3 -3.187688357963660e+01 -3.187688357963582e+01 7.78044e-13 1.86340e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.359051722880133e+01 1.359051722880527e+01 3.94174e-12 7.92504e-11 2 1.548893219412318e+01 1.548893219413571e+01 1.25233e-11 1.67901e-11 3 1.287885945452828e+01 1.287885945452642e+01 1.85807e-12 4.80345e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 4.257616654047450e+01 4.257616654047091e+01 3.58824e-12 8.21956e-11 2 -1.647752439758071e+01 -1.647752439758774e+01 7.03437e-12 1.12539e-10 3 3.012312686234563e+01 3.012312686233948e+01 6.15330e-12 5.28431e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -2.907706721629666e+01 -2.907706721629874e+01 2.07834e-12 4.07709e-11 2 6.084301648022219e-01 6.084301648045980e-01 2.37610e-12 2.62291e-11 3 1.544278387019737e+01 1.544278387018852e+01 8.84981e-12 3.66711e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -5.673830836522080e+01 -5.673830836521648e+01 4.32010e-12 2.32276e-11 2 -2.203451771169421e+00 -2.203451771172763e+00 3.34222e-12 1.57985e-11 3 -6.269050133018115e+00 -6.269050133008262e+00 9.85256e-12 2.85221e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.247839914028825e+01 1.247839914029822e+01 9.97247e-12 4.33928e-11 2 -6.275757366803540e+01 -6.275757366802611e+01 9.28679e-12 9.72804e-11 3 6.919689650130066e+01 6.919689650130411e+01 3.45324e-12 1.07747e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 3.278714462798120e+01 3.278714462796862e+01 1.25837e-11 3.06201e-10 * 2 -1.027661280128791e+01 -1.027661280129318e+01 5.27578e-12 7.71294e-11 3 3.266566994399880e+01 3.266566994399491e+01 3.88667e-12 4.02380e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.769713870322048e-01 6.769713870397288e-01 7.52398e-12 3.89972e-10 * 2 3.211974899613259e+00 3.211974899600442e+00 1.28173e-11 4.71907e-11 3 -6.557959039120514e-01 -6.557959039176365e-01 5.58509e-12 4.38473e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.261648181373884e+01 -2.261648181373531e+01 3.53140e-12 3.61631e-11 2 -1.815765149675008e+02 -1.815765149674671e+02 3.37081e-11 1.23151e-10 3 -1.826497401628420e+02 -1.826497401628093e+02 3.27702e-11 7.68523e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.318280841560812e+02 -1.318280841560577e+02 2.35048e-11 8.04619e-11 2 1.718043797449704e+02 1.718043797449635e+02 6.96332e-12 1.43095e-09 * 3 -4.167949210327958e+01 -4.167949210326822e+01 1.13616e-11 1.00798e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.740126603369851e+01 1.740126603370053e+01 2.02149e-12 3.41828e-10 * 2 -1.076288453548718e+01 -1.076288453548685e+01 3.33955e-13 5.86695e-11 3 6.029335090167826e+01 6.029335090168071e+01 2.45137e-12 1.40773e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.708246043264910e+01 -3.708246043262000e+01 2.91038e-11 6.93490e-11 2 1.656696518111251e+02 1.656696518110945e+02 3.06670e-11 5.18270e-10 * 3 1.728578596890687e+02 1.728578596890721e+02 3.38218e-12 2.82995e-10 * ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.604832748340031e+02 1.604832748339669e+02 3.62377e-11 7.90976e-11 2 -1.599132746663683e+02 -1.599132746663871e+02 1.88720e-11 1.97673e-10 3 -1.810371137906959e+01 -1.810371137906798e+01 1.61293e-12 2.75087e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.035386676243476e+00 -1.035386676241370e+00 2.10520e-12 9.10743e-11 2 1.709542082781438e+01 1.709542082782461e+01 1.02283e-11 8.19611e-12 3 -6.682734066911340e+00 -6.682734066921226e+00 9.88631e-12 1.58167e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -4.680059125770972e+00 -4.680059125767581e+00 3.39107e-12 1.19392e-10 2 -4.402057718297228e+00 -4.402057718300496e+00 3.26761e-12 6.17213e-11 3 1.934086364809002e+01 1.934086364809941e+01 9.38627e-12 3.04841e-10 * ----------------------------------------------------------------------------------------------------- 32 Cu 1 2.475421191745111e+01 2.475421191744609e+01 5.02354e-12 7.55733e-11 2 1.838016115508589e+01 1.838016115508422e+01 1.66267e-12 4.13998e-11 3 3.094489487451322e+01 3.094489487451540e+01 2.17781e-12 5.60618e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.20743e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Db | a0 = 4.09828281403 | (Configuration in file "config-Db.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Db 1 -4.462550903363944e+01 -4.462550903362945e+01 9.99023e-12 6.41407e-11 2 -6.631744596937459e+01 -6.631744596937773e+01 3.14060e-12 1.78630e-11 3 -3.377890346368859e+01 -3.377890346367418e+01 1.44098e-11 1.99591e-11 ----------------------------------------------------------------------------------------------------- 2 Db 1 1.780862983293109e+02 1.780862983293191e+02 8.21387e-12 1.83954e-09 * 2 -6.771696425161009e+01 -6.771696425162150e+01 1.14113e-11 7.86002e-11 3 -1.646749723897609e+01 -1.646749723897874e+01 2.65032e-12 4.44977e-11 ----------------------------------------------------------------------------------------------------- 3 Db 1 -1.895917421582206e+01 -1.895917421581612e+01 5.93658e-12 1.70921e-11 2 2.152058731693570e+00 2.152058731674646e+00 1.89249e-11 1.54088e-10 3 -6.925132903108191e+00 -6.925132903098403e+00 9.78861e-12 1.30544e-10 ----------------------------------------------------------------------------------------------------- 4 Db 1 -5.125353194629635e+01 -5.125353194628855e+01 7.80176e-12 1.43494e-10 2 6.260280203592687e+01 6.260280203592878e+01 1.91136e-12 1.68782e-10 3 -2.405409762804245e+01 -2.405409762804553e+01 3.08020e-12 1.46752e-10 ----------------------------------------------------------------------------------------------------- 5 Db 1 -6.507497627797675e+01 -6.507497627798180e+01 5.05906e-12 8.95710e-11 2 -3.332190420515950e+01 -3.332190420516266e+01 3.16192e-12 1.32019e-10 3 -4.967793609044500e+01 -4.967793609046915e+01 2.41442e-11 9.91918e-12 ----------------------------------------------------------------------------------------------------- 6 Db 1 4.720811413867838e+01 4.720811413865874e+01 1.96394e-11 1.26064e-10 2 1.656615777582144e+02 1.656615777582427e+02 2.82512e-11 8.73968e-11 3 -1.496200397341678e+02 -1.496200397341742e+02 6.48015e-12 1.05985e-10 ----------------------------------------------------------------------------------------------------- 7 Db 1 2.395874821598060e+01 2.395874821598327e+01 2.66809e-12 7.08589e-11 2 -1.408657367544720e+02 -1.408657367544663e+02 5.76961e-12 1.97531e-11 3 1.834531700723950e+02 1.834531700724012e+02 6.19593e-12 2.63469e-11 ----------------------------------------------------------------------------------------------------- 8 Db 1 -4.622330086025020e+01 -4.622330086023258e+01 1.76215e-11 1.38691e-10 2 -2.905753765645831e+01 -2.905753765646359e+01 5.28644e-12 1.34822e-10 3 -5.171169978977346e+01 -5.171169978977360e+01 1.42109e-13 7.23333e-11 ----------------------------------------------------------------------------------------------------- 9 Db 1 -1.257276193672316e+02 -1.257276193672247e+02 6.92069e-12 1.25155e-10 2 1.190264977885463e+02 1.190264977885549e+02 8.55493e-12 6.95195e-11 3 -4.855382612755417e+00 -4.855382612767485e+00 1.20686e-11 3.79945e-11 ----------------------------------------------------------------------------------------------------- 10 Db 1 -1.323780382988483e+01 -1.323780382989325e+01 8.42171e-12 7.97957e-11 2 1.331796085549630e+01 1.331796085549781e+01 1.50813e-12 6.94733e-12 3 -1.413026230221480e+01 -1.413026230223715e+01 2.23483e-11 2.90346e-11 ----------------------------------------------------------------------------------------------------- 11 Db 1 4.470478485130122e+01 4.470478485131347e+01 1.22498e-11 2.25627e-09 * 2 -2.866963451499379e+01 -2.866963451498123e+01 1.25588e-11 1.71831e-10 3 -3.412444962742068e+01 -3.412444962743471e+01 1.40261e-11 4.62848e-11 ----------------------------------------------------------------------------------------------------- 12 Db 1 -5.001628136148700e+01 -5.001628136148523e+01 1.76925e-12 1.03235e-10 2 1.468346212292826e+01 1.468346212292942e+01 1.16529e-12 2.46825e-11 3 -3.815954120118672e+01 -3.815954120118596e+01 7.60281e-13 1.65407e-10 ----------------------------------------------------------------------------------------------------- 13 Db 1 -3.084663223634485e+01 -3.084663223634231e+01 2.54019e-12 3.23830e-11 2 -6.116616521940217e+01 -6.116616521940071e+01 1.46372e-12 5.01643e-11 3 -1.074437622512472e+01 -1.074437622511780e+01 6.91536e-12 1.22032e-10 ----------------------------------------------------------------------------------------------------- 14 Db 1 5.289898967901381e+01 5.289898967903095e+01 1.71454e-11 2.26471e-10 2 4.189789030683805e+01 4.189789030686305e+01 2.49969e-11 4.51337e-11 3 -1.921713198221348e+01 -1.921713198221694e+01 3.46390e-12 5.65272e-11 ----------------------------------------------------------------------------------------------------- 15 Db 1 2.663744179698378e+01 2.663744179698200e+01 1.78701e-12 2.73062e-11 2 3.249546815341345e+01 3.249546815340604e+01 7.41096e-12 4.24691e-10 * 3 3.206432620257843e+01 3.206432620257669e+01 1.74083e-12 1.29079e-09 * ----------------------------------------------------------------------------------------------------- 16 Db 1 -1.747797487251047e+01 -1.747797487250421e+01 6.25988e-12 8.50591e-11 2 -3.494697861072684e+00 -3.494697861072085e+00 5.99076e-13 3.08171e-11 3 3.571020741902075e+01 3.571020741901130e+01 9.45732e-12 3.10436e-11 ----------------------------------------------------------------------------------------------------- 17 Db 1 -2.035245378316037e+01 -2.035245378321608e+01 5.57101e-11 6.92566e-11 2 -6.757898426850356e+01 -6.757898426852258e+01 1.90141e-11 1.11228e-10 3 3.581099402472643e+01 3.581099402472557e+01 8.59757e-13 1.08699e-10 ----------------------------------------------------------------------------------------------------- 18 Db 1 8.285472087929274e+01 8.285472087930511e+01 1.23634e-11 1.73813e-10 2 3.706109474756525e+01 3.706109474761026e+01 4.50129e-11 4.59366e-11 3 2.142124309443817e+01 2.142124309443820e+01 2.84217e-14 5.71916e-11 ----------------------------------------------------------------------------------------------------- 19 Db 1 -1.543439850248460e+00 -1.543439850217942e+00 3.05187e-11 9.26395e-11 2 -2.276534161690091e+01 -2.276534161690724e+01 6.32738e-12 8.42348e-11 3 2.900752447256449e+01 2.900752447257238e+01 7.89413e-12 1.07065e-09 * ----------------------------------------------------------------------------------------------------- 20 Db 1 -2.867841800371773e+01 -2.867841800372259e+01 4.85301e-12 1.40545e-10 2 1.032945262085299e+01 1.032945262086758e+01 1.45874e-11 2.22595e-10 3 2.058712949212747e+01 2.058712949218267e+01 5.52021e-11 1.36296e-10 ----------------------------------------------------------------------------------------------------- 21 Db 1 4.205164898564581e+01 4.205164898566516e+01 1.93481e-11 1.16912e-09 * 2 -7.148294519602065e+00 -7.148294519613937e+00 1.18714e-11 3.41242e-10 3 1.984075290842443e+01 1.984075290842584e+01 1.40332e-12 1.47150e-10 ----------------------------------------------------------------------------------------------------- 22 Db 1 6.996953063693913e+01 6.996953063694383e+01 4.70379e-12 7.69518e-11 2 -2.900339589965781e+01 -2.900339589967171e+01 1.39018e-11 2.90186e-11 3 -7.752875761776619e+01 -7.752875761775481e+01 1.13829e-11 8.70841e-11 ----------------------------------------------------------------------------------------------------- 23 Db 1 1.037665132994144e+01 1.037665132997020e+01 2.87628e-11 7.83924e-11 2 -3.492910279843630e+01 -3.492910279845857e+01 2.22755e-11 6.45741e-11 3 1.699232201327669e+01 1.699232201328334e+01 6.64357e-12 4.94680e-11 ----------------------------------------------------------------------------------------------------- 24 Db 1 -8.672635872714173e+01 -8.672635872716488e+01 2.31495e-11 1.34122e-10 2 -2.197999716884427e+01 -2.197999716882672e+01 1.75504e-11 2.92530e-11 3 5.881877285963476e+01 5.881877285963482e+01 5.68434e-14 9.71028e-11 ----------------------------------------------------------------------------------------------------- 25 Db 1 -5.951894972204639e+01 -5.951894972205397e+01 7.58860e-12 4.87006e-11 2 -5.456528294604763e+01 -5.456528294604711e+01 5.18696e-13 7.39249e-11 3 -8.043984075242117e+00 -8.043984075230052e+00 1.20650e-11 9.16547e-11 ----------------------------------------------------------------------------------------------------- 26 Db 1 7.510220262498999e+01 7.510220262499507e+01 5.08749e-12 4.76646e-10 * 2 4.739200767803875e+01 4.739200767804324e+01 4.49063e-12 1.30385e-10 3 4.736375733667455e+01 4.736375733669386e+01 1.93126e-11 6.57536e-11 ----------------------------------------------------------------------------------------------------- 27 Db 1 4.109884808933979e+01 4.109884808934861e+01 8.82494e-12 7.62128e-11 2 -3.580342586496023e+01 -3.580342586494867e+01 1.15605e-11 7.92042e-11 3 3.590201604960236e+00 3.590201604956441e+00 3.79430e-12 6.76934e-11 ----------------------------------------------------------------------------------------------------- 28 Db 1 -3.390412854387064e+01 -3.390412854386250e+01 8.14282e-12 1.56973e-10 2 4.431852502632381e+01 4.431852502633761e+01 1.37987e-11 1.31635e-10 3 2.053197262636075e+01 2.053197262638117e+01 2.04210e-11 1.55907e-10 ----------------------------------------------------------------------------------------------------- 29 Db 1 -4.058122192128453e+01 -4.058122192126956e+01 1.49711e-11 1.25596e-10 2 4.836493292676342e+01 4.836493292674037e+01 2.30429e-11 1.00385e-10 3 -2.171808598312142e+01 -2.171808598312361e+01 2.18847e-12 7.49196e-11 ----------------------------------------------------------------------------------------------------- 30 Db 1 4.577988961173170e+01 4.577988961174690e+01 1.51985e-11 1.03846e-10 2 3.176214174903373e+01 3.176214174905500e+01 2.12736e-11 1.46890e-10 3 -7.320661640514649e+01 -7.320661640514106e+01 5.42855e-12 1.16671e-10 ----------------------------------------------------------------------------------------------------- 31 Db 1 4.190921682111227e+01 4.190921682108379e+01 2.84786e-11 8.61604e-11 2 1.509772126671909e+01 1.509772126673684e+01 1.77494e-11 4.03482e-11 3 6.757894506470390e+01 6.757894506466761e+01 3.62945e-11 9.30811e-11 ----------------------------------------------------------------------------------------------------- 32 Db 1 -4.788931143734823e+01 -4.788931143733829e+01 9.94760e-12 1.01366e-10 2 1.822031774714171e+01 1.822031774712302e+01 1.86873e-11 1.00755e-10 3 4.119257568850739e+01 4.119257568850814e+01 7.46070e-13 6.10569e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.97732e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ds | a0 = 3.52066898346 | (Configuration in file "config-Ds.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ds 1 5.418453629845533e+00 5.418453629841045e+00 4.48885e-12 6.30118e-11 2 -3.918274616285204e+01 -3.918274616284718e+01 4.86011e-12 7.84652e-11 3 -4.028930597999187e+01 -4.028930597998907e+01 2.79243e-12 9.89075e-12 ----------------------------------------------------------------------------------------------------- 2 Ds 1 -7.876424437081465e+01 -7.876424437081582e+01 1.16529e-12 3.26708e-11 2 -1.525562567098719e+01 -1.525562567100338e+01 1.61986e-11 4.08598e-11 3 -2.287987131518381e+01 -2.287987131518947e+01 5.66658e-12 4.73577e-12 ----------------------------------------------------------------------------------------------------- 3 Ds 1 -8.965684352619598e+01 -8.965684352619375e+01 2.23110e-12 4.69100e-11 2 -6.298558239794481e+01 -6.298558239795316e+01 8.34888e-12 4.02380e-11 3 1.570767654901820e+01 1.570767654902388e+01 5.68434e-12 1.51861e-11 ----------------------------------------------------------------------------------------------------- 4 Ds 1 -1.290607489951648e+01 -1.290607489951619e+01 2.91323e-13 1.83311e-10 2 5.010064774653214e+01 5.010064774653127e+01 8.66862e-13 6.90008e-11 3 3.146580230945337e+01 3.146580230943010e+01 2.32703e-11 4.67963e-11 ----------------------------------------------------------------------------------------------------- 5 Ds 1 6.608115347368782e+01 6.608115347368798e+01 1.56319e-13 5.30292e-10 * 2 -7.108173215581594e+01 -7.108173215581776e+01 1.81899e-12 4.40110e-11 3 -7.104554549593534e+01 -7.104554549593162e+01 3.72324e-12 1.15833e-10 ----------------------------------------------------------------------------------------------------- 6 Ds 1 1.603599934602017e+01 1.603599934600996e+01 1.02069e-11 7.62839e-11 2 -1.870990998741378e+01 -1.870990998741577e+01 1.98241e-12 6.06057e-11 3 4.968416428501873e-01 4.968416428352680e-01 1.49193e-11 1.19987e-11 ----------------------------------------------------------------------------------------------------- 7 Ds 1 5.741615689210656e+00 5.741615689209994e+00 6.61693e-13 3.30189e-11 2 -1.417348220842022e+01 -1.417348220837371e+01 4.65104e-11 1.57391e-10 3 -1.266464531134931e+01 -1.266464531135355e+01 4.23839e-12 5.70495e-11 ----------------------------------------------------------------------------------------------------- 8 Ds 1 3.184087233322867e+01 3.184087233324914e+01 2.04707e-11 3.06493e-11 2 1.295858662723439e+02 1.295858662723754e+02 3.15481e-11 5.35465e-11 3 -5.159176258592164e+01 -5.159176258593224e+01 1.06013e-11 1.21616e-10 ----------------------------------------------------------------------------------------------------- 9 Ds 1 -1.393494283012122e+01 -1.393494283011824e+01 2.98428e-12 1.40366e-10 2 -5.199227827159885e+00 -5.199227827167470e+00 7.58504e-12 6.10276e-11 3 -9.513423822585265e+00 -9.513423822586418e+00 1.15286e-12 5.31273e-11 ----------------------------------------------------------------------------------------------------- 10 Ds 1 8.954428454294129e+00 8.954428454293440e+00 6.89226e-13 5.57350e-11 2 -2.258602886698116e+00 -2.258602886689953e+00 8.16369e-12 5.70854e-11 3 4.131274209760745e+00 4.131274209756096e+00 4.64873e-12 2.33289e-11 ----------------------------------------------------------------------------------------------------- 11 Ds 1 6.279533303752698e+01 6.279533303756045e+01 3.34737e-11 4.57305e-11 2 -3.752545287023936e+00 -3.752545287013558e+00 1.03784e-11 6.75029e-11 3 -3.939811160226120e+01 -3.939811160227803e+01 1.68328e-11 6.87095e-11 ----------------------------------------------------------------------------------------------------- 12 Ds 1 -9.351702948992606e+01 -9.351702948992781e+01 1.74794e-12 2.25384e-11 2 6.152934224940433e+01 6.152934224942059e+01 1.62572e-11 1.72619e-10 3 -1.025294466568684e+02 -1.025294466568827e+02 1.43672e-11 3.18892e-11 ----------------------------------------------------------------------------------------------------- 13 Ds 1 2.145368257991528e+01 2.145368257991836e+01 3.08020e-12 1.39263e-10 2 4.288259551771352e+01 4.288259551770337e+01 1.01466e-11 6.38209e-11 3 -1.001431941708672e+01 -1.001431941710339e+01 1.66711e-11 6.48619e-11 ----------------------------------------------------------------------------------------------------- 14 Ds 1 -5.533320138772899e-02 -5.533320138975471e-02 2.02572e-12 1.96081e-11 2 -4.676588251444630e+00 -4.676588251447938e+00 3.30758e-12 1.91882e-11 3 8.835931745541266e-02 8.835931744858461e-02 6.82805e-12 1.02478e-10 ----------------------------------------------------------------------------------------------------- 15 Ds 1 3.249571437345194e+01 3.249571437349432e+01 4.23839e-11 8.13074e-11 2 8.087068979416115e+01 8.087068979414363e+01 1.75220e-11 9.99734e-11 3 -9.648596582916623e+01 -9.648596582915009e+01 1.61435e-11 5.65876e-11 ----------------------------------------------------------------------------------------------------- 16 Ds 1 -1.968928347932165e+01 -1.968928347930734e+01 1.43103e-11 1.90386e-10 2 3.874221403782001e+01 3.874221403781920e+01 8.10019e-13 1.94902e-11 3 1.766011762273971e+01 1.766011762272985e+01 9.86233e-12 1.63207e-09 * ----------------------------------------------------------------------------------------------------- 17 Ds 1 7.887085375109931e+00 7.887085375100434e+00 9.49640e-12 6.85088e-11 2 2.342163222598160e+00 2.342163222574414e+00 2.37455e-11 3.49978e-11 3 -1.599042167400613e+00 -1.599042167405140e+00 4.52727e-12 5.33165e-11 ----------------------------------------------------------------------------------------------------- 18 Ds 1 2.117700169193871e+01 2.117700169196517e+01 2.64606e-11 1.78698e-09 * 2 -5.232865168536972e+00 -5.232865168550949e+00 1.39764e-11 2.05613e-11 3 2.767777666698658e+01 2.767777666700776e+01 2.11813e-11 6.00835e-11 ----------------------------------------------------------------------------------------------------- 19 Ds 1 -6.121624544159437e+01 -6.121624544161495e+01 2.05773e-11 6.39275e-11 2 -1.403659653907369e+02 -1.403659653907133e+02 2.36184e-11 1.68995e-10 3 8.906953421750000e+00 8.906953421744204e+00 5.79625e-12 7.50688e-11 ----------------------------------------------------------------------------------------------------- 20 Ds 1 -2.747628123757198e+01 -2.747628123757747e+01 5.49605e-12 8.78941e-12 2 2.927182419229082e+01 2.927182419228794e+01 2.88480e-12 4.18936e-11 3 8.972832750718883e+00 8.972832750691182e+00 2.77005e-11 4.98055e-11 ----------------------------------------------------------------------------------------------------- 21 Ds 1 9.406894051068218e+00 9.406894051048369e+00 1.98490e-11 6.31850e-11 2 -7.713548794728339e+01 -7.713548794727960e+01 3.79430e-12 3.17627e-10 3 3.515321379902598e+01 3.515321379902498e+01 1.00897e-12 2.78959e-11 ----------------------------------------------------------------------------------------------------- 22 Ds 1 1.192372789982392e+02 1.192372789982454e+02 6.22435e-12 1.20683e-09 * 2 -1.897187384746159e+02 -1.897187384746858e+02 6.98606e-11 1.59901e-10 3 9.430604413303176e+01 9.430604413303291e+01 1.15108e-12 9.80407e-11 ----------------------------------------------------------------------------------------------------- 23 Ds 1 3.851947438502298e+00 3.851947438497970e+00 4.32854e-12 3.23386e-11 2 5.806253003655706e-01 5.806253003718433e-01 6.27276e-12 6.03486e-10 * 3 5.050542665558127e+00 5.050542665575005e+00 1.68781e-11 6.78479e-12 ----------------------------------------------------------------------------------------------------- 24 Ds 1 7.896577083795130e+01 7.896577083795462e+01 3.32534e-12 1.06397e-10 2 1.359682682210077e+02 1.359682682210142e+02 6.48015e-12 1.42194e-10 3 1.935556956050226e+01 1.935556956051658e+01 1.43210e-11 1.05796e-10 ----------------------------------------------------------------------------------------------------- 25 Ds 1 -1.274988258493501e+02 -1.274988258492413e+02 1.08841e-10 1.41881e-10 2 -8.248068291397919e+01 -8.248068291397996e+01 7.67386e-13 2.20382e-10 3 7.982482810798848e+01 7.982482810797408e+01 1.43956e-11 3.61240e-11 ----------------------------------------------------------------------------------------------------- 26 Ds 1 1.725961703451266e+02 1.725961703450791e+02 4.75211e-11 1.26107e-10 2 5.236237308333134e+01 5.236237308333340e+01 2.06057e-12 1.45199e-10 3 8.280288312854506e+01 8.280288312853834e+01 6.72173e-12 7.28591e-11 ----------------------------------------------------------------------------------------------------- 27 Ds 1 1.226890718732887e+01 1.226890718732003e+01 8.83915e-12 1.00099e-10 2 -1.317670352328728e+01 -1.317670352327356e+01 1.37259e-11 6.65743e-10 * 3 -6.314199365478115e+00 -6.314199365475226e+00 2.88836e-12 9.51257e-11 ----------------------------------------------------------------------------------------------------- 28 Ds 1 -1.136054258544101e+01 -1.136054258543401e+01 7.00773e-12 2.76845e-11 2 1.148115520723330e+01 1.148115520722614e+01 7.15161e-12 3.70726e-11 3 -4.509773221654641e+00 -4.509773221647275e+00 7.36655e-12 1.12355e-10 ----------------------------------------------------------------------------------------------------- 29 Ds 1 -1.560570540621194e+02 -1.560570540620881e+02 3.12923e-11 1.74680e-10 2 1.066506357667631e+02 1.066506357667551e+02 8.04334e-12 2.13191e-10 3 -2.431330670243818e+00 -2.431330670229105e+00 1.47131e-11 2.28737e-11 ----------------------------------------------------------------------------------------------------- 30 Ds 1 1.547558618951179e+01 1.547558618950099e+01 1.08091e-11 8.12239e-11 2 -3.414442240561569e+00 -3.414442240548842e+00 1.27263e-11 1.37349e-10 3 -1.846896220701369e+01 -1.846896220704988e+01 3.61915e-11 9.54543e-11 ----------------------------------------------------------------------------------------------------- 31 Ds 1 2.672687606651522e+01 2.672687606650972e+01 5.49605e-12 9.05928e-10 * 2 1.366215338705477e+00 1.366215338718698e+00 1.32212e-11 1.28558e-10 3 4.776401472265817e+01 4.776401472267724e+01 1.90710e-11 8.68994e-12 ----------------------------------------------------------------------------------------------------- 32 Ds 1 -2.627807012511275e+01 -2.627807012514944e+01 3.66924e-11 6.72671e-11 2 5.066312544491198e+00 5.066312544467481e+00 2.37170e-11 1.37325e-10 3 1.037097504009773e+01 1.037097504009178e+01 5.95080e-12 7.24398e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = --------------------------------- = 7.72760e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Dy | a0 = 5.28100395203 | (Configuration in file "config-Dy.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Dy 1 -2.370249500316279e-01 -2.370249500326533e-01 1.02537e-12 6.63405e-12 2 -1.457996977554193e+00 -1.457996977557106e+00 2.91256e-12 2.47180e-12 3 -5.735564722927193e-01 -5.735564722941142e-01 1.39488e-12 1.52909e-11 ----------------------------------------------------------------------------------------------------- 2 Dy 1 1.224800534090540e+01 1.224800534090746e+01 2.06413e-12 4.13003e-12 2 -9.506999517295080e+00 -9.506999517295565e+00 4.84945e-13 1.61151e-11 3 -8.130550908136468e-01 -8.130550908119930e-01 1.65379e-12 1.15542e-11 ----------------------------------------------------------------------------------------------------- 3 Dy 1 -1.630684524178202e+00 -1.630684524180382e+00 2.18003e-12 1.19236e-10 * 2 -1.831687591090311e+00 -1.831687591092751e+00 2.44049e-12 5.93769e-12 3 -6.411163141216753e+00 -6.411163141217937e+00 1.18394e-12 4.61764e-12 ----------------------------------------------------------------------------------------------------- 4 Dy 1 1.207964347928373e-01 1.207964347913577e-01 1.47961e-12 1.42573e-11 2 -1.985672564154955e+00 -1.985672564155704e+00 7.49401e-13 5.65281e-12 3 4.959066933357268e+00 4.959066933359405e+00 2.13696e-12 8.47500e-12 ----------------------------------------------------------------------------------------------------- 5 Dy 1 -1.126253263622413e+00 -1.126253263624243e+00 1.82920e-12 1.41720e-11 2 -9.080894417018595e-01 -9.080894417013896e-01 4.69846e-13 1.44497e-11 3 -2.249829901683007e-01 -2.249829901703343e-01 2.03357e-12 1.20156e-11 ----------------------------------------------------------------------------------------------------- 6 Dy 1 3.328559536575618e+00 3.328559536576746e+00 1.12843e-12 9.81792e-12 2 -5.325080501868739e+00 -5.325080501868776e+00 3.64153e-14 1.59837e-11 3 -1.081544545114375e+01 -1.081544545114435e+01 5.95080e-13 1.11555e-12 ----------------------------------------------------------------------------------------------------- 7 Dy 1 2.313539978433386e+00 2.313539978433124e+00 2.62013e-13 1.91998e-11 2 -6.384818958077384e+00 -6.384818958077792e+00 4.08562e-13 3.36033e-11 3 -4.599194492855283e+00 -4.599194492855127e+00 1.55431e-13 1.98597e-12 ----------------------------------------------------------------------------------------------------- 8 Dy 1 -8.158411897909613e+00 -8.158411897912275e+00 2.66276e-12 8.81961e-12 2 4.876014446393250e+00 4.876014446396026e+00 2.77645e-12 9.78773e-13 3 -2.315524941081877e+00 -2.315524941077435e+00 4.44222e-12 3.85154e-11 ----------------------------------------------------------------------------------------------------- 9 Dy 1 -9.052712758251930e+00 -9.052712758251525e+00 4.05009e-13 2.11990e-11 2 1.248998856364195e+01 1.248998856362392e+01 1.80282e-11 1.04894e-11 3 -1.375154554021989e+00 -1.375154554022672e+00 6.82787e-13 1.51001e-11 ----------------------------------------------------------------------------------------------------- 10 Dy 1 2.272656662546492e+00 2.272656662547058e+00 5.65326e-13 1.84568e-11 2 -2.033834877749700e-01 -2.033834877750199e-01 4.99045e-14 2.69426e-12 3 -2.450684679121375e+00 -2.450684679121711e+00 3.35731e-13 1.72946e-11 ----------------------------------------------------------------------------------------------------- 11 Dy 1 -5.994133515437088e+00 -5.994133515438618e+00 1.52944e-12 2.77227e-11 2 -1.478635869033695e+00 -1.478635869031416e+00 2.27884e-12 1.20608e-11 3 -5.696300419757116e+00 -5.696300419756389e+00 7.27418e-13 1.79909e-11 ----------------------------------------------------------------------------------------------------- 12 Dy 1 -2.303973612211576e+00 -2.303973612218669e+00 7.09255e-12 3.25073e-11 2 -7.563074369585229e-01 -7.563074369605108e-01 1.98797e-12 8.13383e-12 3 3.817678298321355e+00 3.817678298321489e+00 1.33671e-13 2.26668e-11 ----------------------------------------------------------------------------------------------------- 13 Dy 1 8.000254097885651e-01 8.000254097888732e-01 3.08087e-13 5.87774e-12 2 -3.718288383402353e+00 -3.718288383401116e+00 1.23768e-12 6.79234e-12 3 -3.861514458705947e+00 -3.861514458707037e+00 1.09024e-12 1.76823e-11 ----------------------------------------------------------------------------------------------------- 14 Dy 1 3.555300206229321e-01 3.555300206217893e-01 1.14275e-12 3.48671e-12 2 -2.228064408232191e-01 -2.228064408232884e-01 6.93334e-14 1.03317e-11 3 1.796456065003242e-01 1.796456064991994e-01 1.12479e-12 1.03912e-11 ----------------------------------------------------------------------------------------------------- 15 Dy 1 5.927418309884545e-01 5.927418309887446e-01 2.90101e-13 8.76665e-12 2 7.583022087983209e+00 7.583022087981862e+00 1.34737e-12 1.79483e-11 3 7.722619000446395e+00 7.722619000450488e+00 4.09361e-12 4.77396e-12 ----------------------------------------------------------------------------------------------------- 16 Dy 1 -5.790762652401273e-02 -5.790762652831932e-02 4.30658e-12 1.82783e-11 2 1.924452107055236e+00 1.924452107059000e+00 3.76388e-12 1.14329e-11 3 3.192887251454543e+00 3.192887251449965e+00 4.57856e-12 4.77525e-11 ----------------------------------------------------------------------------------------------------- 17 Dy 1 -1.920273288723830e+00 -1.920273288722311e+00 1.51901e-12 3.14462e-11 2 -1.347940328508097e-01 -1.347940328575541e-01 6.74441e-12 8.83296e-12 3 4.092897405984074e-02 4.092897406220283e-02 2.36208e-12 4.67466e-12 ----------------------------------------------------------------------------------------------------- 18 Dy 1 -1.321999882665439e+01 -1.321999882665283e+01 1.55786e-12 4.56364e-11 2 1.107777828415756e+01 1.107777828415300e+01 4.56701e-12 4.95621e-11 3 5.579599423992057e-01 5.579599424023749e-01 3.16924e-12 1.10690e-11 ----------------------------------------------------------------------------------------------------- 19 Dy 1 -4.415030768972810e+00 -4.415030768967394e+00 5.41522e-12 2.20828e-11 2 -3.086744636351012e+00 -3.086744636349274e+00 1.73817e-12 8.79763e-11 * 3 3.329213034923789e+00 3.329213034930521e+00 6.73195e-12 1.04441e-11 ----------------------------------------------------------------------------------------------------- 20 Dy 1 4.549615701116435e-01 4.549615701044037e-01 7.23976e-12 2.63390e-11 2 -1.377868808685725e+01 -1.377868808686058e+01 3.32712e-12 1.01501e-11 3 1.407974053723584e+01 1.407974053723242e+01 3.41593e-12 2.30465e-11 ----------------------------------------------------------------------------------------------------- 21 Dy 1 1.129052985528427e+01 1.129052985529272e+01 8.45013e-12 2.04956e-11 2 -1.683724697729897e+01 -1.683724697729538e+01 3.58824e-12 2.67804e-11 3 3.501226170146963e-01 3.501226170130378e-01 1.65845e-12 1.38832e-11 ----------------------------------------------------------------------------------------------------- 22 Dy 1 5.279462008645707e+00 5.279462008650746e+00 5.03864e-12 3.75522e-12 2 7.835210887262626e+00 7.835210887282328e+00 1.97016e-11 1.74758e-11 3 6.533217535302393e+00 6.533217535295524e+00 6.86917e-12 1.25517e-11 ----------------------------------------------------------------------------------------------------- 23 Dy 1 -2.593990791284443e-02 -2.593990791150219e-02 1.34223e-12 1.57961e-11 2 -1.007322586268653e+00 -1.007322586272726e+00 4.07252e-12 2.26841e-11 3 5.800874519159286e-01 5.800874519144674e-01 1.46116e-12 1.76488e-11 ----------------------------------------------------------------------------------------------------- 24 Dy 1 4.471690734145237e+00 4.471690734145826e+00 5.88862e-13 3.63558e-11 2 4.780285278006729e+00 4.780285278008699e+00 1.96998e-12 1.75362e-11 3 4.164488339213647e+00 4.164488339215787e+00 2.14051e-12 1.69464e-11 ----------------------------------------------------------------------------------------------------- 25 Dy 1 1.790655783640625e-01 1.790655783843105e-01 2.02479e-11 2.62497e-11 2 1.359228218757625e+01 1.359228218757465e+01 1.59517e-12 6.72495e-10 * 3 -1.446835434648228e+01 -1.446835434648768e+01 5.39835e-12 9.30633e-12 ----------------------------------------------------------------------------------------------------- 26 Dy 1 -6.015838255547457e+00 -6.015838255540949e+00 6.50768e-12 2.76676e-11 2 4.899831339648541e+00 4.899831339655128e+00 6.58673e-12 6.01670e-11 3 -2.073168378388496e+00 -2.073168378390589e+00 2.09299e-12 2.34022e-11 ----------------------------------------------------------------------------------------------------- 27 Dy 1 -1.579338141106211e+00 -1.579338141107774e+00 1.56364e-12 3.62932e-12 2 -5.516117195106786e-01 -5.516117195101788e-01 4.99711e-13 3.10766e-11 3 1.169366842190812e+00 1.169366842193729e+00 2.91722e-12 2.90095e-11 ----------------------------------------------------------------------------------------------------- 28 Dy 1 8.298185001158133e-01 8.298185001195052e-01 3.69194e-12 2.15318e-11 2 -5.605881007935463e-01 -5.605881007945955e-01 1.04927e-12 1.06166e-11 3 -5.717726116980967e-01 -5.717726116981432e-01 4.65183e-14 3.08964e-12 ----------------------------------------------------------------------------------------------------- 29 Dy 1 8.240001703339312e+00 8.240001703339441e+00 1.29674e-13 4.27569e-11 2 4.942531177016508e-02 4.942531177070102e-02 5.35946e-13 2.93602e-11 3 2.962118728524379e+00 2.962118728527735e+00 3.35598e-12 2.97842e-11 ----------------------------------------------------------------------------------------------------- 30 Dy 1 6.768416629467577e-02 6.768416629297008e-02 1.70569e-12 1.10806e-11 2 3.009525655259949e+00 3.009525655254149e+00 5.80025e-12 2.23013e-11 3 -3.652115189735403e+00 -3.652115189743024e+00 7.62101e-12 2.57856e-11 ----------------------------------------------------------------------------------------------------- 31 Dy 1 -7.914423675959568e-01 -7.914423675975014e-01 1.54465e-12 1.47083e-11 2 -3.383153885154342e+00 -3.383153885157190e+00 2.84839e-12 2.10374e-11 3 2.841408615574213e+00 2.841408615572012e+00 2.20135e-12 2.45803e-11 ----------------------------------------------------------------------------------------------------- 32 Dy 1 3.683894373725560e+00 3.683894373723256e+00 2.30393e-12 2.01772e-11 2 1.002101046065074e+00 1.002101046074853e+00 9.77973e-12 4.08311e-11 3 3.421437509048407e+00 3.421437509048314e+00 9.32587e-14 4.00879e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 25, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.13076e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Er | a0 = 5.19849395752 | (Configuration in file "config-Er.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Er 1 -2.009621650299108e+00 -2.009621650298789e+00 3.19300e-13 2.47953e-11 2 -2.676928563817100e-01 -2.676928563732196e-01 8.49038e-12 3.39218e-11 3 -1.977923509912692e+00 -1.977923509913726e+00 1.03340e-12 6.68421e-12 ----------------------------------------------------------------------------------------------------- 2 Er 1 -1.764473446649070e-01 -1.764473446632411e-01 1.66589e-12 5.90905e-11 2 -3.483707428844464e+00 -3.483707428842506e+00 1.95755e-12 4.62799e-11 3 -5.244747269597103e+00 -5.244747269598655e+00 1.55165e-12 4.95870e-12 ----------------------------------------------------------------------------------------------------- 3 Er 1 3.035225247111147e+00 3.035225247105942e+00 5.20517e-12 1.45026e-11 2 -7.511759803103896e-01 -7.511759803100576e-01 3.31957e-13 2.35972e-11 3 2.751191877714018e+00 2.751191877713744e+00 2.74003e-13 9.38272e-12 ----------------------------------------------------------------------------------------------------- 4 Er 1 -5.270989657179103e+00 -5.270989657168236e+00 1.08669e-11 1.39808e-11 2 2.190214545555443e+00 2.190214545555662e+00 2.18936e-13 4.86331e-11 3 -9.986020366166576e-02 -9.986020365999028e-02 1.67548e-12 3.18130e-11 ----------------------------------------------------------------------------------------------------- 5 Er 1 1.581954888769484e+00 1.581954888770710e+00 1.22657e-12 1.67306e-11 2 8.536078418497670e-02 8.536078418679285e-02 1.81616e-12 1.02427e-11 3 -1.072029092701032e-02 -1.072029092702876e-02 1.84314e-14 1.55124e-10 * ----------------------------------------------------------------------------------------------------- 6 Er 1 1.130658309165837e+00 1.130658309164388e+00 1.44840e-12 2.48450e-11 2 -4.995141496089852e-01 -4.995141496120313e-01 3.04612e-12 1.86808e-11 3 -1.909607619784206e+00 -1.909607619779462e+00 4.74354e-12 1.65512e-11 ----------------------------------------------------------------------------------------------------- 7 Er 1 2.504247511291573e+00 2.504247511292736e+00 1.16307e-12 9.25882e-12 2 -3.972674765047158e+00 -3.972674765049206e+00 2.04858e-12 6.75859e-12 3 -2.818520963553441e+00 -2.818520963550208e+00 3.23297e-12 3.06279e-11 ----------------------------------------------------------------------------------------------------- 8 Er 1 1.883098580903586e+00 1.883098580905297e+00 1.71108e-12 7.18523e-11 2 -1.955315125639427e+00 -1.955315125640259e+00 8.31557e-13 2.37566e-12 3 -5.663522915200835e+00 -5.663522915195172e+00 5.66214e-12 5.22249e-12 ----------------------------------------------------------------------------------------------------- 9 Er 1 -5.018526947000447e+00 -5.018526947000471e+00 2.39808e-14 2.22338e-11 2 -5.540425550845819e+00 -5.540425550844962e+00 8.57092e-13 3.86784e-11 3 -7.853761292117541e-01 -7.853761292104003e-01 1.35381e-12 4.71212e-12 ----------------------------------------------------------------------------------------------------- 10 Er 1 8.036665612575868e+00 8.036665612577663e+00 1.79412e-12 1.28022e-11 2 5.911783713698122e+00 5.911783713700411e+00 2.28972e-12 3.04388e-11 3 -1.525974920455883e+00 -1.525974920453009e+00 2.87459e-12 1.95410e-11 ----------------------------------------------------------------------------------------------------- 11 Er 1 -1.797587425050158e+00 -1.797587425050190e+00 3.21965e-14 2.28040e-12 2 5.982214301180576e+00 5.982214301180973e+00 3.97016e-13 3.01794e-11 3 -2.716017996761754e-01 -2.716017996775048e-01 1.32938e-12 1.00358e-11 ----------------------------------------------------------------------------------------------------- 12 Er 1 -2.609545409767215e+00 -2.609545409772003e+00 4.78773e-12 3.79643e-11 2 -3.024879961207842e-01 -3.024879961221700e-01 1.38578e-12 1.82861e-10 * 3 3.097664461895874e+00 3.097664461897410e+00 1.53610e-12 7.60236e-12 ----------------------------------------------------------------------------------------------------- 13 Er 1 4.487674631499239e+00 4.487674631504385e+00 5.14611e-12 2.07745e-11 2 4.007058833626119e+00 4.007058833626408e+00 2.88658e-13 2.23359e-11 3 -1.568358013560875e+00 -1.568358013560311e+00 5.64437e-13 7.26419e-12 ----------------------------------------------------------------------------------------------------- 14 Er 1 1.550734153556823e+00 1.550734153560343e+00 3.51963e-12 2.42562e-12 2 1.562695223164780e+00 1.562695223164458e+00 3.22187e-13 2.28784e-11 3 -3.972174742354991e+00 -3.972174742346078e+00 8.91287e-12 5.00444e-12 ----------------------------------------------------------------------------------------------------- 15 Er 1 4.984430220487011e+00 4.984430220485788e+00 1.22213e-12 1.06501e-11 2 -3.523588538218799e+00 -3.523588538222904e+00 4.10427e-12 1.79483e-11 3 9.458539957678626e-01 9.458539957663413e-01 1.52123e-12 1.37168e-11 ----------------------------------------------------------------------------------------------------- 16 Er 1 -7.143142674189397e+00 -7.143142674190456e+00 1.05871e-12 4.38787e-11 2 3.887729248656632e+00 3.887729248652366e+00 4.26548e-12 4.93650e-12 3 1.468289846221301e+00 1.468289846219784e+00 1.51679e-12 1.29301e-11 ----------------------------------------------------------------------------------------------------- 17 Er 1 -1.772688472308640e+00 -1.772688472308057e+00 5.83311e-13 8.77298e-12 2 -3.399379833235272e+00 -3.399379833236733e+00 1.46105e-12 1.23173e-11 3 3.911210599505205e+00 3.911210599505943e+00 7.37632e-13 1.37281e-11 ----------------------------------------------------------------------------------------------------- 18 Er 1 -8.484576345772910e+00 -8.484576345773160e+00 2.50466e-13 8.70415e-12 2 5.613630033445501e+00 5.613630033445238e+00 2.62901e-13 4.07496e-12 3 5.037221226111856e+00 5.037221226113028e+00 1.17240e-12 2.56914e-11 ----------------------------------------------------------------------------------------------------- 19 Er 1 -6.710413063782509e-01 -6.710413063805435e-01 2.29261e-12 3.32776e-11 2 -8.299084417875432e-01 -8.299084417878969e-01 3.53717e-13 5.63657e-11 3 -4.319876910311681e-01 -4.319876910316955e-01 5.27411e-13 1.40056e-11 ----------------------------------------------------------------------------------------------------- 20 Er 1 5.171320620932515e-01 5.171320620923795e-01 8.71969e-13 2.05180e-11 2 -8.963428337910759e-01 -8.963428337878470e-01 3.22897e-12 1.58638e-11 3 9.603528099665877e-01 9.603528099664252e-01 1.62426e-13 1.65762e-11 ----------------------------------------------------------------------------------------------------- 21 Er 1 5.311004881175890e+00 5.311004881170497e+00 5.39302e-12 1.64420e-11 2 -8.594511806933374e+00 -8.594511806928967e+00 4.40714e-12 9.91207e-12 3 3.495803552907697e+00 3.495803552912826e+00 5.12967e-12 2.98646e-11 ----------------------------------------------------------------------------------------------------- 22 Er 1 3.832813512786147e+00 3.832813512794021e+00 7.87459e-12 5.15454e-11 2 -4.191042660050126e+00 -4.191042660058883e+00 8.75744e-12 8.77343e-12 3 2.427411963438018e+00 2.427411963432874e+00 5.14433e-12 3.92206e-11 ----------------------------------------------------------------------------------------------------- 23 Er 1 -4.036310393695483e-01 -4.036310393698908e-01 3.42559e-13 1.11919e-11 2 9.268773814391077e-01 9.268773814458225e-01 6.71485e-12 1.38700e-11 3 -4.568799801232145e-01 -4.568799801255141e-01 2.29955e-12 1.54260e-11 ----------------------------------------------------------------------------------------------------- 24 Er 1 3.855453443612410e+00 3.855453443614252e+00 1.84208e-12 2.29576e-11 2 -7.254269696042157e+00 -7.254269696040820e+00 1.33760e-12 1.59561e-11 3 3.757352006949421e+00 3.757352006949535e+00 1.13687e-13 1.97606e-11 ----------------------------------------------------------------------------------------------------- 25 Er 1 -4.051821824801900e+00 -4.051821824807953e+00 6.05294e-12 2.05800e-11 2 8.843247600242133e-01 8.843247600255307e-01 1.31739e-12 2.75937e-11 3 -2.547754559176089e+00 -2.547754559174664e+00 1.42553e-12 3.65294e-11 ----------------------------------------------------------------------------------------------------- 26 Er 1 1.977838973944501e+00 1.977838973940212e+00 4.28857e-12 1.31530e-11 2 4.758573714465939e+00 4.758573714473074e+00 7.13474e-12 4.36575e-11 3 5.679633750426636e-01 5.679633750424072e-01 2.56350e-13 4.76857e-11 ----------------------------------------------------------------------------------------------------- 27 Er 1 -4.959153389483467e+00 -4.959153389498085e+00 1.46176e-11 6.77183e-11 2 2.321743977239176e+00 2.321743977225479e+00 1.36975e-11 1.44009e-11 3 5.162416492045938e+00 5.162416492050355e+00 4.41691e-12 7.53886e-12 ----------------------------------------------------------------------------------------------------- 28 Er 1 -5.570707356541262e-01 -5.570707356406308e-01 1.34954e-11 8.49310e-12 2 1.859480156346208e-01 1.859480156330882e-01 1.53255e-12 2.19705e-11 3 -9.946780968231334e-02 -9.946780968018225e-02 2.13109e-12 2.49034e-11 ----------------------------------------------------------------------------------------------------- 29 Er 1 -4.434641597363017e+00 -4.434641597366129e+00 3.11218e-12 2.45111e-11 2 6.468096205160494e+00 6.468096205159241e+00 1.25322e-12 1.29097e-11 3 -9.673313743890656e+00 -9.673313743895129e+00 4.47287e-12 2.98179e-11 ----------------------------------------------------------------------------------------------------- 30 Er 1 9.678529330499567e-01 9.678529330438042e-01 6.15252e-12 1.06495e-11 2 -5.133178309631039e-01 -5.133178309604933e-01 2.61058e-12 4.97238e-10 * 3 -1.284923207111589e+00 -1.284923207109436e+00 2.15339e-12 7.30345e-11 ----------------------------------------------------------------------------------------------------- 31 Er 1 5.630187774449599e+00 5.630187774452322e+00 2.72316e-12 4.82601e-11 2 1.551981062455477e+00 1.551981062457887e+00 2.41052e-12 1.22453e-11 3 6.617060021212094e+00 6.617060021219187e+00 7.09299e-12 5.01652e-11 ----------------------------------------------------------------------------------------------------- 32 Er 1 -1.926486917190127e+00 -1.926486917193127e+00 3.00027e-12 6.45854e-11 2 -3.628763061109890e-01 -3.628763061130052e-01 2.01617e-12 7.73803e-11 3 1.429231401331303e-01 1.429231401337953e-01 6.64996e-13 9.99059e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = --------------------------------- = 3.17169e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Es | a0 = 4.53837013245 | (Configuration in file "config-Es.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Es 1 -9.664430753553980e+00 -9.664430753554800e+00 8.20677e-13 3.81331e-11 2 -4.611182038829334e+00 -4.611182038830642e+00 1.30829e-12 9.76996e-12 3 -5.563339065386355e+00 -5.563339065385057e+00 1.29763e-12 8.61622e-12 ----------------------------------------------------------------------------------------------------- 2 Es 1 1.077354451384548e+01 1.077354451384558e+01 1.01252e-13 3.01217e-11 2 9.899998875456223e+00 9.899998875458191e+00 1.96820e-12 2.46629e-11 3 -1.103025990592573e+01 -1.103025990592794e+01 2.20624e-12 1.78275e-11 ----------------------------------------------------------------------------------------------------- 3 Es 1 7.125153776898061e-01 7.125153776892766e-01 5.29465e-13 1.47405e-11 2 -5.260537159599435e+00 -5.260537159598451e+00 9.84102e-13 4.50040e-12 3 1.437422723913663e+01 1.437422723913622e+01 4.06786e-13 6.51212e-12 ----------------------------------------------------------------------------------------------------- 4 Es 1 -6.453203141641115e+00 -6.453203141639302e+00 1.81277e-12 7.10099e-11 2 6.044637573594389e-01 6.044637573580370e-01 1.40188e-12 1.69027e-11 3 9.301510986985461e+00 9.301510986986980e+00 1.51879e-12 1.65237e-11 ----------------------------------------------------------------------------------------------------- 5 Es 1 5.072398644004878e+00 5.072398644006753e+00 1.87583e-12 1.20197e-11 2 -1.880623950969848e-01 -1.880623950978427e-01 8.57953e-13 3.04778e-12 3 -4.001964812142396e+00 -4.001964812139845e+00 2.55085e-12 1.00586e-11 ----------------------------------------------------------------------------------------------------- 6 Es 1 9.719599203243687e+00 9.719599203244673e+00 9.85878e-13 4.47464e-12 2 -2.159503023328569e+01 -2.159503023329017e+01 4.48708e-12 2.65317e-11 3 -1.205541434520609e+01 -1.205541434520942e+01 3.33600e-12 1.36566e-11 ----------------------------------------------------------------------------------------------------- 7 Es 1 -1.394885370278705e-02 -1.394885370555253e-02 2.76547e-12 1.51808e-11 2 2.700395147503081e-02 2.700395147551603e-02 4.85216e-13 4.03703e-12 3 4.761624716662270e-02 4.761624716468981e-02 1.93289e-12 6.79345e-12 ----------------------------------------------------------------------------------------------------- 8 Es 1 1.765340855167735e+00 1.765340855168652e+00 9.16822e-13 2.64546e-11 2 -2.230799670172690e+00 -2.230799670178014e+00 5.32374e-12 1.61777e-11 3 4.689450277862283e+00 4.689450277863325e+00 1.04183e-12 1.61799e-11 ----------------------------------------------------------------------------------------------------- 9 Es 1 -1.688681345932973e+00 -1.688681345932527e+00 4.46310e-13 5.64881e-13 2 -9.602715783559965e+00 -9.602715783553858e+00 6.10711e-12 1.56710e-11 3 -1.282143815266461e+01 -1.282143815266560e+01 9.94760e-13 3.54152e-11 ----------------------------------------------------------------------------------------------------- 10 Es 1 4.303857429449257e+00 4.303857429449343e+00 8.52651e-14 1.26370e-11 2 9.265886572138953e-01 9.265886572121618e-01 1.73350e-12 1.23781e-11 3 -2.359520159813666e+00 -2.359520159816524e+00 2.85860e-12 1.17755e-11 ----------------------------------------------------------------------------------------------------- 11 Es 1 -7.498201839583902e+00 -7.498201839583554e+00 3.48166e-13 4.44089e-12 2 -1.923236541590034e+00 -1.923236541590151e+00 1.17240e-13 9.71201e-12 3 -6.470487817553244e+00 -6.470487817552060e+00 1.18394e-12 3.50653e-11 ----------------------------------------------------------------------------------------------------- 12 Es 1 -1.739859905125253e+00 -1.739859905129719e+00 4.46643e-12 1.34515e-12 2 9.106289630815974e+00 9.106289630819145e+00 3.17080e-12 8.71303e-12 3 1.435371327318449e+01 1.435371327318310e+01 1.38378e-12 2.55884e-11 ----------------------------------------------------------------------------------------------------- 13 Es 1 -2.185987555067154e+01 -2.185987555067229e+01 7.49623e-13 2.43361e-12 2 7.562611983426940e+00 7.562611983426168e+00 7.71827e-13 3.55387e-11 3 -1.176632372112799e+01 -1.176632372112471e+01 3.28271e-12 4.25437e-12 ----------------------------------------------------------------------------------------------------- 14 Es 1 7.804174815546011e+00 7.804174815547134e+00 1.12355e-12 8.82938e-12 2 1.786320569957403e+00 1.786320569958724e+00 1.32139e-12 1.72091e-11 3 -8.470167356640047e+00 -8.470167356640109e+00 6.21725e-14 2.49312e-11 ----------------------------------------------------------------------------------------------------- 15 Es 1 1.214933333503368e+01 1.214933333503421e+01 5.27578e-13 1.31060e-11 2 9.176750129102418e+00 9.176750129100514e+00 1.90425e-12 6.74127e-12 3 2.163016010750702e+01 2.163016010750614e+01 8.81073e-13 2.23892e-11 ----------------------------------------------------------------------------------------------------- 16 Es 1 -7.449178222758807e+00 -7.449178222762447e+00 3.64064e-12 7.83196e-12 2 3.647448267392938e+00 3.647448267395277e+00 2.33857e-12 2.14375e-11 3 1.083583847550482e+01 1.083583847550721e+01 2.38920e-12 2.21210e-11 ----------------------------------------------------------------------------------------------------- 17 Es 1 -3.297879060489389e+00 -3.297879060486360e+00 3.02913e-12 2.69291e-11 2 -5.366841021465843e+00 -5.366841021465715e+00 1.27898e-13 3.12772e-11 3 -4.713908471218230e+00 -4.713908471218045e+00 1.84741e-13 6.12932e-12 ----------------------------------------------------------------------------------------------------- 18 Es 1 5.445254811377522e-01 5.445254811354132e-01 2.33902e-12 3.16960e-11 2 2.316088553244371e+01 2.316088553244328e+01 4.26326e-13 1.62395e-11 3 -1.916422806885159e+01 -1.916422806885066e+01 9.23706e-13 1.63567e-11 ----------------------------------------------------------------------------------------------------- 19 Es 1 -2.983744429587904e+00 -2.983744429588164e+00 2.60236e-13 1.61178e-11 2 -1.758407831994016e+01 -1.758407831994766e+01 7.49978e-12 3.39071e-11 3 2.506946805597033e+01 2.506946805596816e+01 2.17071e-12 1.13012e-11 ----------------------------------------------------------------------------------------------------- 20 Es 1 -3.357041187725578e-01 -3.357041187738944e-01 1.33660e-12 2.20373e-11 2 3.656630069426620e+00 3.656630069426170e+00 4.49418e-13 2.27312e-11 3 3.714754216838825e+00 3.714754216838885e+00 5.99520e-14 2.25020e-12 ----------------------------------------------------------------------------------------------------- 21 Es 1 4.415389018207647e+00 4.415389018208224e+00 5.77316e-13 1.54365e-12 2 -4.594138813734136e-01 -4.594138813742574e-01 8.43769e-13 1.27356e-11 3 -1.016566143371518e+01 -1.016566143371580e+01 6.18172e-13 5.51044e-11 ----------------------------------------------------------------------------------------------------- 22 Es 1 1.139229101081407e+01 1.139229101081822e+01 4.15668e-12 1.11378e-11 2 -6.328877262086868e+00 -6.328877262086210e+00 6.58140e-13 3.12363e-11 3 -1.388348503212812e+01 -1.388348503212750e+01 6.18172e-13 1.14611e-11 ----------------------------------------------------------------------------------------------------- 23 Es 1 2.491964780094859e+00 2.491964780093717e+00 1.14220e-12 6.38511e-12 2 -1.169009351621610e-01 -1.169009351702350e-01 8.07401e-12 1.49834e-11 3 2.604213212375582e+00 2.604213212377896e+00 2.31370e-12 1.32054e-11 ----------------------------------------------------------------------------------------------------- 24 Es 1 -1.376873994849769e+01 -1.376873994849853e+01 8.41993e-13 2.88622e-11 2 -9.973816248060597e+00 -9.973816248058940e+00 1.65734e-12 3.01359e-11 3 1.488771504836768e+01 1.488771504836772e+01 4.08562e-14 2.04690e-11 ----------------------------------------------------------------------------------------------------- 25 Es 1 9.534399863162639e-01 9.534399863127552e-01 3.50875e-12 3.77600e-10 * 2 -5.129088903502719e+00 -5.129088903503631e+00 9.12159e-13 2.85869e-11 3 -4.192589970920599e+00 -4.192589970915832e+00 4.76685e-12 2.95062e-11 ----------------------------------------------------------------------------------------------------- 26 Es 1 -7.773054516896348e-01 -7.773054516909365e-01 1.30163e-12 2.71952e-11 2 2.225376372269920e+00 2.225376372272423e+00 2.50333e-12 3.18012e-12 3 1.979685249100592e+00 1.979685249098504e+00 2.08789e-12 2.36728e-11 ----------------------------------------------------------------------------------------------------- 27 Es 1 -2.421246633288963e+00 -2.421246633287139e+00 1.82343e-12 2.89528e-11 2 -2.257198125120433e+00 -2.257198125121322e+00 8.89067e-13 1.86131e-11 3 -2.592177038033598e-01 -2.592177038009845e-01 2.37532e-12 2.02314e-11 ----------------------------------------------------------------------------------------------------- 28 Es 1 5.189829056960276e-01 5.189829056974965e-01 1.46894e-12 4.15867e-12 2 4.146981613161462e+00 4.146981613165117e+00 3.65485e-12 2.66702e-11 3 3.220482603609211e+00 3.220482603612704e+00 3.49321e-12 6.35003e-11 ----------------------------------------------------------------------------------------------------- 29 Es 1 -1.519859223281458e+01 -1.519859223281855e+01 3.97016e-12 2.05151e-11 2 1.354101594994567e+00 1.354101594993289e+00 1.27787e-12 1.51066e-11 3 -1.613264098271155e+01 -1.613264098271103e+01 5.18696e-13 2.19380e-11 ----------------------------------------------------------------------------------------------------- 30 Es 1 6.493289255461764e+00 6.493289255459054e+00 2.71072e-12 2.69065e-11 2 2.372572193663947e+01 2.372572193664515e+01 5.68434e-12 5.15890e-11 3 -1.979656927316302e+01 -1.979656927316208e+01 9.37916e-13 1.68615e-10 * ----------------------------------------------------------------------------------------------------- 31 Es 1 1.662570876961197e+01 1.662570876961295e+01 9.76996e-13 1.51168e-11 2 -1.221678898776111e+01 -1.221678898776194e+01 8.22453e-13 1.11990e-10 * 3 3.484682211321891e+01 3.484682211321947e+01 5.54223e-13 2.87130e-11 ----------------------------------------------------------------------------------------------------- 32 Es 1 -5.857638932097953e-01 -5.857638932112120e-01 1.41676e-12 5.82001e-12 2 3.837394565471428e+00 3.837394565470946e+00 4.81837e-13 1.57221e-11 3 1.291559166143333e+00 1.291559166147899e+00 4.56635e-12 1.43621e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 7, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.98258e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Eu | a0 = 5.44603824615 | (Configuration in file "config-Eu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Eu 1 -3.168032560512045e-01 -3.168032560490325e-01 2.17198e-12 5.23476e-12 2 -4.012317990487902e-01 -4.012317990480474e-01 7.42850e-13 1.12916e-11 3 2.950715712988093e-01 2.950715712975579e-01 1.25144e-12 6.67105e-12 ----------------------------------------------------------------------------------------------------- 2 Eu 1 4.088027810965856e+00 4.088027810972186e+00 6.33005e-12 2.28129e-11 2 1.003722349721709e+00 1.003722349721370e+00 3.39506e-13 2.45648e-12 3 -3.463148134948258e+00 -3.463148134948955e+00 6.96776e-13 2.89102e-12 ----------------------------------------------------------------------------------------------------- 3 Eu 1 7.433183458305835e-01 7.433183458301674e-01 4.16112e-13 1.61566e-11 2 -9.264017970354682e-02 -9.264017970429167e-02 7.44849e-13 4.26369e-12 3 -1.362132831372395e+00 -1.362132831373914e+00 1.51923e-12 6.68710e-12 ----------------------------------------------------------------------------------------------------- 4 Eu 1 -5.711267805023849e+00 -5.711267805023957e+00 1.08358e-13 3.73124e-12 2 -2.848516406087925e+00 -2.848516406087941e+00 1.59872e-14 6.00719e-12 3 4.060026331933194e+00 4.060026331934401e+00 1.20703e-12 1.44068e-10 * ----------------------------------------------------------------------------------------------------- 5 Eu 1 -1.476828396122006e+00 -1.476828396121472e+00 5.34239e-13 1.30049e-11 2 -1.719019948015539e+00 -1.719019948016470e+00 9.30145e-13 2.17297e-11 3 -6.070775730689494e-01 -6.070775730700699e-01 1.12055e-12 2.52098e-12 ----------------------------------------------------------------------------------------------------- 6 Eu 1 9.087719652947297e-01 9.087719652949368e-01 2.07057e-13 4.24694e-12 2 5.598745551850828e+00 5.598745551851245e+00 4.16556e-13 9.57545e-12 3 -3.805129550540137e+00 -3.805129550538452e+00 1.68576e-12 3.64730e-12 ----------------------------------------------------------------------------------------------------- 7 Eu 1 7.693859113828332e-01 7.693859113825614e-01 2.71783e-13 1.05183e-11 2 -3.839525750903884e+00 -3.839525750901604e+00 2.27951e-12 2.33209e-11 3 5.070875157673863e+00 5.070875157672453e+00 1.41043e-12 3.39817e-12 ----------------------------------------------------------------------------------------------------- 8 Eu 1 -1.189191475606379e+00 -1.189191475607510e+00 1.13043e-12 4.19551e-11 2 -1.242703475057683e+00 -1.242703475057962e+00 2.79110e-13 4.11315e-12 3 -6.220238323863710e+00 -6.220238323864241e+00 5.31131e-13 6.24567e-12 ----------------------------------------------------------------------------------------------------- 9 Eu 1 4.369033705015372e-01 4.369033705008743e-01 6.62859e-13 4.69075e-12 2 -1.207396241792050e+00 -1.207396241794970e+00 2.91966e-12 1.88169e-11 3 -2.759210580845202e+00 -2.759210580848908e+00 3.70548e-12 5.79492e-12 ----------------------------------------------------------------------------------------------------- 10 Eu 1 -1.361520925035546e+00 -1.361520925033844e+00 1.70197e-12 1.39042e-11 2 1.034883229236910e-01 1.034883229226495e-01 1.04157e-12 3.83477e-12 3 -8.860427730115736e-01 -8.860427730188691e-01 7.29550e-12 5.74807e-12 ----------------------------------------------------------------------------------------------------- 11 Eu 1 -1.003810552852875e-01 -1.003810552861865e-01 8.98989e-13 1.41939e-11 2 2.636533940776661e+00 2.636533940777466e+00 8.04690e-13 8.92975e-12 3 -2.349963611645448e+00 -2.349963611645491e+00 4.35207e-14 3.88134e-12 ----------------------------------------------------------------------------------------------------- 12 Eu 1 3.600027780947084e-01 3.600027780917777e-01 2.93071e-12 1.15700e-11 2 1.819313104909069e+00 1.819313104907030e+00 2.03881e-12 1.01474e-12 3 2.158418116799458e+00 2.158418116803142e+00 3.68372e-12 5.56932e-12 ----------------------------------------------------------------------------------------------------- 13 Eu 1 7.681160937750995e-01 7.681160937751438e-01 4.42979e-14 9.48963e-12 2 -2.110428560030499e+00 -2.110428560028700e+00 1.79901e-12 3.88845e-12 3 -2.748648242504167e+00 -2.748648242503585e+00 5.82201e-13 7.67209e-12 ----------------------------------------------------------------------------------------------------- 14 Eu 1 1.437021753129779e-01 1.437021753164994e-01 3.52146e-12 1.35685e-11 2 9.764975956802736e-02 9.764975956848714e-02 4.59771e-13 5.95066e-12 3 -2.797850229799109e-02 -2.797850229965703e-02 1.66595e-12 2.01091e-12 ----------------------------------------------------------------------------------------------------- 15 Eu 1 2.189412602277159e+00 2.189412602277214e+00 5.50671e-14 1.18194e-11 2 -5.831943783006515e+00 -5.831943783006447e+00 6.75016e-14 1.01714e-11 3 -7.044399327856590e+00 -7.044399327853807e+00 2.78355e-12 2.18368e-11 ----------------------------------------------------------------------------------------------------- 16 Eu 1 2.518299443340394e+00 2.518299443342177e+00 1.78346e-12 3.55005e-12 2 3.554610591335698e+00 3.554610591334126e+00 1.57208e-12 2.01834e-11 3 -1.577872278217768e+00 -1.577872278216975e+00 7.93143e-13 1.34914e-11 ----------------------------------------------------------------------------------------------------- 17 Eu 1 -7.326962241364335e-01 -7.326962241335755e-01 2.85805e-12 7.57394e-12 2 4.503868629800893e-01 4.503868629801588e-01 6.95000e-14 1.91608e-12 3 6.866858283343212e-01 6.866858283352958e-01 9.74554e-13 8.30747e-12 ----------------------------------------------------------------------------------------------------- 18 Eu 1 -1.690041217498315e+00 -1.690041217498377e+00 6.19504e-14 1.70175e-12 2 -1.465605550849436e+00 -1.465605550846505e+00 2.93121e-12 1.41251e-11 3 2.098689357103553e+00 2.098689357106044e+00 2.49045e-12 9.40270e-12 ----------------------------------------------------------------------------------------------------- 19 Eu 1 -3.974385463768716e+00 -3.974385463768066e+00 6.50591e-13 4.18687e-12 2 -3.632114589902460e+00 -3.632114589907300e+00 4.84013e-12 5.16875e-12 3 1.453623321744592e+00 1.453623321744103e+00 4.89386e-13 2.40852e-12 ----------------------------------------------------------------------------------------------------- 20 Eu 1 -5.114825685839449e-01 -5.114825685819604e-01 1.98452e-12 1.86631e-11 2 -5.054267838465115e-01 -5.054267838437114e-01 2.80009e-12 4.16389e-12 3 8.372136186264195e-01 8.372136186263057e-01 1.13798e-13 2.45782e-11 ----------------------------------------------------------------------------------------------------- 21 Eu 1 1.474117226109185e+00 1.474117226111588e+00 2.40230e-12 6.85607e-12 2 -3.273140779965061e+00 -3.273140779962016e+00 3.04423e-12 7.50244e-12 3 -1.809738648289051e+00 -1.809738648289670e+00 6.18394e-13 5.02975e-12 ----------------------------------------------------------------------------------------------------- 22 Eu 1 5.322101961173795e+00 5.322101961173631e+00 1.63425e-13 5.51914e-12 2 -1.537483880126212e+00 -1.537483880125954e+00 2.58016e-13 1.68709e-11 3 2.531809213467648e+00 2.531809213467715e+00 6.75016e-14 4.26592e-12 ----------------------------------------------------------------------------------------------------- 23 Eu 1 6.792612088658702e-01 6.792612088682149e-01 2.34479e-12 1.38393e-11 2 -3.193924431444883e-01 -3.193924431450089e-01 5.20584e-13 5.05591e-11 * 3 8.483701080155518e-01 8.483701080166586e-01 1.10678e-12 2.95908e-12 ----------------------------------------------------------------------------------------------------- 24 Eu 1 2.807379959755861e+00 2.807379959754610e+00 1.25144e-12 4.89875e-12 2 3.793727517401472e+00 3.793727517405935e+00 4.46310e-12 1.16231e-11 3 1.198247063181175e+00 1.198247063181413e+00 2.38254e-13 2.09812e-11 ----------------------------------------------------------------------------------------------------- 25 Eu 1 -2.733730799293140e+00 -2.733730799301068e+00 7.92832e-12 1.58447e-11 2 1.543020495050770e+00 1.543020495052387e+00 1.61671e-12 4.39271e-11 3 -4.411873966092333e-01 -4.411873966071218e-01 2.11153e-12 2.11701e-11 ----------------------------------------------------------------------------------------------------- 26 Eu 1 -3.120863527193997e+00 -3.120863527193894e+00 1.02585e-13 3.93241e-12 2 1.360379630407222e+00 1.360379630407590e+00 3.67928e-13 1.31477e-11 3 1.942028089835313e+00 1.942028089834536e+00 7.76490e-13 3.17795e-11 ----------------------------------------------------------------------------------------------------- 27 Eu 1 1.092109220220241e+00 1.092109220223661e+00 3.42015e-12 7.29483e-12 2 -1.857729162562874e+00 -1.857729162562409e+00 4.65628e-13 1.20250e-11 3 1.188866556995880e+00 1.188866557000389e+00 4.50950e-12 1.10580e-11 ----------------------------------------------------------------------------------------------------- 28 Eu 1 -7.746993377384601e-01 -7.746993377393434e-01 8.83293e-13 4.03837e-11 2 8.043332318669052e-01 8.043332318666077e-01 2.97540e-13 1.54116e-11 3 -1.987176237318511e-01 -1.987176237314690e-01 3.82167e-13 6.42200e-12 ----------------------------------------------------------------------------------------------------- 29 Eu 1 -2.931576570174500e+00 -2.931576570174743e+00 2.42917e-13 8.93152e-12 2 1.565432307114735e+00 1.565432307119481e+00 4.74598e-12 6.47415e-12 3 4.131912342078872e+00 4.131912342068628e+00 1.02434e-11 1.34870e-11 ----------------------------------------------------------------------------------------------------- 30 Eu 1 1.425470783600891e+00 1.425470783599935e+00 9.55902e-13 1.98082e-11 2 7.574402448842749e+00 7.574402448842209e+00 5.40012e-13 1.60707e-11 3 6.028856267118520e+00 6.028856267117152e+00 1.36868e-12 1.16769e-11 ----------------------------------------------------------------------------------------------------- 31 Eu 1 -3.795551477829379e-02 -3.795551478050301e-02 2.20923e-12 3.41820e-11 2 -1.018040199343739e+00 -1.018040199342839e+00 8.99725e-13 7.01861e-12 3 5.196018474087636e-01 5.196018474089016e-01 1.38001e-13 4.91318e-12 ----------------------------------------------------------------------------------------------------- 32 Eu 1 9.370432797883538e-01 9.370432797844214e-01 3.93241e-12 4.45111e-12 2 9.965934186375887e-01 9.965934186470278e-01 9.43912e-12 1.77436e-11 3 2.511906071863801e-01 2.511906071867399e-01 3.59823e-13 3.44276e-10 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = --------------------------------- = 5.95438e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = F | a0 = 1.56779098511 | (Configuration in file "config-F.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 F 1 -6.142657682616426e+02 -6.142657682599533e+02 1.68927e-09 1.63050e-09 2 -7.483989501612983e+02 -7.483989501612751e+02 2.31921e-11 1.86606e-09 3 -6.780176455082702e+01 -6.780176454960340e+01 1.22361e-09 2.63076e-09 ----------------------------------------------------------------------------------------------------- 2 F 1 6.276834836242600e+02 6.276834836243095e+02 4.94538e-11 2.84945e-09 2 7.505307098999640e+02 7.505307098998611e+02 1.02887e-10 2.54431e-10 3 6.513083876853815e+01 6.513083876862717e+01 8.90168e-11 4.66883e-09 ----------------------------------------------------------------------------------------------------- 3 F 1 1.005224641778069e+03 1.005224641777844e+03 2.24873e-10 1.95503e-08 2 -1.075933212472346e+03 -1.075933212471146e+03 1.19985e-09 2.03295e-09 3 2.232977991048291e+02 2.232977991052202e+02 3.91083e-10 1.99233e-09 ----------------------------------------------------------------------------------------------------- 4 F 1 -1.600229314233887e+03 -1.600229314233785e+03 1.02091e-10 4.00451e-09 2 5.633214224946983e+02 5.633214224946155e+02 8.27640e-11 2.44006e-09 3 -6.064608909464957e+02 -6.064608909471821e+02 6.86327e-10 1.76101e-09 ----------------------------------------------------------------------------------------------------- 5 F 1 -4.239597084746739e+00 -4.239597084798325e+00 5.15854e-11 8.93557e-10 2 1.022697664992208e+01 1.022697665058145e+01 6.59369e-10 8.88020e-10 3 1.096983213643225e+01 1.096983213639946e+01 3.27809e-11 1.51696e-09 ----------------------------------------------------------------------------------------------------- 6 F 1 -1.355078539733806e+02 -1.355078539738213e+02 4.40764e-10 3.03601e-10 2 -4.456096373853399e+02 -4.456096373851580e+02 1.81956e-10 2.39805e-09 3 -6.815039645218051e+02 -6.815039645215289e+02 2.76145e-10 3.47620e-09 ----------------------------------------------------------------------------------------------------- 7 F 1 1.952537384390534e+03 1.952537384391044e+03 5.09999e-10 4.68117e-09 2 -9.631247707006950e+02 -9.631247707010840e+02 3.89036e-10 4.07874e-09 3 -1.650252718078217e+03 -1.650252718079334e+03 1.11709e-09 8.34507e-09 ----------------------------------------------------------------------------------------------------- 8 F 1 1.067865155498426e+03 1.067865155498100e+03 3.26509e-10 8.25958e-09 2 1.481943742958071e+02 1.481943742955763e+02 2.30841e-10 6.92137e-09 3 -8.368835724112377e+02 -8.368835724114587e+02 2.21007e-10 2.04170e-09 ----------------------------------------------------------------------------------------------------- 9 F 1 -8.088112240836906e+03 -8.088112240839567e+03 2.66027e-09 9.52332e-09 2 -4.420614461926927e+03 -4.420614461927475e+03 5.47516e-10 6.09361e-09 3 -1.520530480314162e+03 -1.520530480314241e+03 7.91260e-11 5.76620e-09 ----------------------------------------------------------------------------------------------------- 10 F 1 7.978076683625418e+03 7.978076683624360e+03 1.05774e-09 5.03314e-09 2 5.211985089233629e+03 5.211985089230033e+03 3.59614e-09 1.11622e-08 3 -6.648670995389559e+02 -6.648670995392938e+02 3.37877e-10 2.70438e-09 ----------------------------------------------------------------------------------------------------- 11 F 1 -4.031556264850900e+03 -4.031556264850590e+03 3.10592e-10 2.80897e-09 2 -1.153203588963315e+03 -1.153203588964273e+03 9.58380e-10 4.13547e-09 3 3.700690023853603e+03 3.700690023852718e+03 8.85393e-10 8.92487e-09 ----------------------------------------------------------------------------------------------------- 12 F 1 -1.293478817818993e+03 -1.293478817817935e+03 1.05774e-09 1.13027e-09 2 3.068795870853948e+02 3.068795870850374e+02 3.57375e-10 1.72236e-09 3 1.601935733406132e+03 1.601935733406284e+03 1.52113e-10 2.13868e-09 ----------------------------------------------------------------------------------------------------- 13 F 1 -4.910509887735708e+03 -4.910509887735649e+03 5.82077e-11 1.01081e-08 2 -1.119453202012791e+04 -1.119453202012524e+04 2.66300e-09 2.62535e-08 3 -7.236485016139286e+03 -7.236485016139838e+03 5.52063e-10 4.09618e-08 * ----------------------------------------------------------------------------------------------------- 14 F 1 9.798624984203416e+03 9.798624984202257e+03 1.15870e-09 2.10093e-09 2 1.081914288234207e+04 1.081914288234255e+04 4.80213e-10 1.08121e-08 3 2.182539870105181e+03 2.182539870105365e+03 1.84173e-10 3.86990e-09 ----------------------------------------------------------------------------------------------------- 15 F 1 1.097623874638997e+02 1.097623874647881e+02 8.88434e-10 3.61028e-09 2 4.397152656529235e+02 4.397152656526536e+02 2.69893e-10 1.52100e-08 3 6.985703947507021e+02 6.985703947487178e+02 1.98429e-09 1.13190e-08 ----------------------------------------------------------------------------------------------------- 16 F 1 2.949980906061595e+02 2.949980906057768e+02 3.82670e-10 3.30651e-08 * 2 1.117573208330753e+03 1.117573208332663e+03 1.91062e-09 3.04749e-09 3 -2.394675753605441e+02 -2.394675753615455e+02 1.00135e-09 2.54994e-09 ----------------------------------------------------------------------------------------------------- 17 F 1 -5.019717246672997e+01 -5.019717246692852e+01 1.98547e-10 8.54570e-10 2 -6.796837122335293e+01 -6.796837122324726e+01 1.05672e-10 2.90473e-09 3 1.523046462628245e+02 1.523046462629811e+02 1.56575e-10 3.69235e-09 ----------------------------------------------------------------------------------------------------- 18 F 1 -6.316051408767290e+02 -6.316051408780514e+02 1.32241e-09 1.40375e-08 2 6.977953794095556e+02 6.977953794101318e+02 5.76165e-10 6.08634e-09 3 7.090746887046134e+02 7.090746887052126e+02 5.99130e-10 2.99747e-09 ----------------------------------------------------------------------------------------------------- 19 F 1 3.792127994333045e+00 3.792127994773363e+00 4.40317e-10 5.63460e-09 2 1.195823337462041e+01 1.195823337523829e+01 6.17881e-10 2.59070e-08 3 -1.115366368962390e+01 -1.115366368944828e+01 1.75623e-10 1.99409e-09 ----------------------------------------------------------------------------------------------------- 20 F 1 4.949047793148450e+03 4.949047793149221e+03 7.71252e-10 8.79027e-09 2 -1.548821572586410e+04 -1.548821572586617e+04 2.06637e-09 5.52973e-09 3 1.955492758447698e+04 1.955492758447779e+04 8.11269e-10 1.53887e-08 ----------------------------------------------------------------------------------------------------- 21 F 1 -2.281764235696433e+03 -2.281764235695665e+03 7.68523e-10 9.82618e-09 2 2.748704110206727e+02 2.748704110208918e+02 2.19075e-10 6.14813e-09 3 1.814150310357446e+03 1.814150310357074e+03 3.72438e-10 9.28867e-09 ----------------------------------------------------------------------------------------------------- 22 F 1 -1.454095787029911e+03 -1.454095787031162e+03 1.25078e-09 1.22782e-09 2 1.045843839142999e+04 1.045843839143045e+04 4.63842e-10 1.23619e-08 3 -4.705531512169612e+03 -4.705531512169467e+03 1.45519e-10 9.39781e-09 ----------------------------------------------------------------------------------------------------- 23 F 1 1.997670091569268e+03 1.997670091570359e+03 1.09117e-09 3.51031e-08 * 2 -1.044616281425068e+04 -1.044616281425134e+04 6.58474e-10 9.14224e-09 3 4.513538396854532e+03 4.513538396855362e+03 8.30369e-10 1.44983e-08 ----------------------------------------------------------------------------------------------------- 24 F 1 -2.800367399124260e+03 -2.800367399126840e+03 2.58024e-09 1.75150e-08 2 -2.285501329553493e+03 -2.285501329553483e+03 9.54969e-12 2.44154e-09 3 1.436133631362348e+02 1.436133631356003e+02 6.34543e-10 2.11830e-09 ----------------------------------------------------------------------------------------------------- 25 F 1 -4.969114602713208e+03 -4.969114602712619e+03 5.89353e-10 5.00313e-09 2 1.548910586821070e+04 1.548910586820902e+04 1.67347e-09 4.03270e-09 3 -1.955884180435430e+04 -1.955884180435296e+04 1.34241e-09 2.65209e-08 ----------------------------------------------------------------------------------------------------- 26 F 1 -1.196830128534817e+03 -1.196830128532394e+03 2.42289e-09 7.79937e-09 2 1.212969463373028e+03 1.212969463371765e+03 1.26238e-09 7.39874e-09 3 1.888987167150047e+02 1.888987167149575e+02 4.72085e-11 4.22278e-09 ----------------------------------------------------------------------------------------------------- 27 F 1 -4.315865053433831e+02 -4.315865053430995e+02 2.83535e-10 1.08013e-08 2 2.297741727289485e+02 2.297741727288105e+02 1.38016e-10 5.86044e-09 3 -4.347032930463162e+00 -4.347032929828351e+00 6.34811e-10 2.65361e-09 ----------------------------------------------------------------------------------------------------- 28 F 1 -5.212560901179082e+02 -5.212560901182403e+02 3.32079e-10 2.41732e-09 2 2.926877267285125e+02 2.926877267291005e+02 5.87988e-10 7.77919e-09 3 3.865595559822651e+02 3.865595559807899e+02 1.47520e-09 4.96362e-09 ----------------------------------------------------------------------------------------------------- 29 F 1 1.711356786725997e+03 1.711356786727411e+03 1.41472e-09 1.00356e-08 2 -2.002352005594491e+03 -2.002352005596464e+03 1.97269e-09 3.55340e-09 3 1.184044816848846e+03 1.184044816847063e+03 1.78261e-09 2.02795e-08 ----------------------------------------------------------------------------------------------------- 30 F 1 2.280837583389346e+02 2.280837583377676e+02 1.16694e-09 4.98389e-09 2 -4.355477043055127e+01 -4.355477043176937e+01 1.21810e-09 4.35646e-09 3 1.222518805207852e+02 1.222518805217530e+02 9.67731e-10 3.74934e-08 * ----------------------------------------------------------------------------------------------------- 31 F 1 3.134307889389982e+03 3.134307889390452e+03 4.70209e-10 4.81259e-09 2 2.290251363631197e+03 2.290251363630491e+03 7.06223e-10 1.68266e-08 3 3.557166168663547e+02 3.557166168663064e+02 4.82601e-11 7.51174e-09 ----------------------------------------------------------------------------------------------------- 32 F 1 1.556855483424040e+02 1.556855483423353e+02 6.87521e-11 4.62967e-09 2 9.751132762100383e+00 9.751132761943087e+00 1.57296e-10 2.78189e-09 3 1.759120261542195e+02 1.759120261529850e+02 1.23441e-09 6.38832e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 27, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.46033e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.63068675995 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -8.056561178892319e-01 -8.056561178899344e-01 7.02549e-13 2.89768e-11 2 -4.945000860283859e+00 -4.945000860277892e+00 5.96678e-12 8.15437e-12 3 -4.640330993113525e+00 -4.640330993107620e+00 5.90550e-12 3.71863e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.738245986249031e+01 1.738245986249030e+01 1.42109e-14 3.35593e-10 * 2 -1.065178077246223e+01 -1.065178077245870e+01 3.52429e-12 3.86180e-12 3 -3.779177942248335e+00 -3.779177942257116e+00 8.78053e-12 1.71561e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.116048212953331e+01 1.116048212952845e+01 4.86011e-12 4.29168e-11 2 5.263516546603915e-01 5.263516546635802e-01 3.18878e-12 1.99351e-11 3 -8.764954751952578e+00 -8.764954751950022e+00 2.55618e-12 4.52278e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -7.499381355750670e+00 -7.499381355752486e+00 1.81544e-12 1.12445e-10 2 -1.776309921339714e+01 -1.776309921341036e+01 1.32196e-11 2.80522e-11 3 3.088321005480482e+01 3.088321005480108e+01 3.74101e-12 1.93126e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.436832979126652e+01 -1.436832979127799e+01 1.14646e-11 1.67777e-11 2 -1.129014536161858e-01 -1.129014536133889e-01 2.79689e-12 2.02308e-11 3 -1.005345581552488e+01 -1.005345581552677e+01 1.89360e-12 1.37295e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 5.441716670363559e+00 5.441716670365548e+00 1.98952e-12 6.52634e-12 2 -1.426353019963930e+01 -1.426353019964872e+01 9.42535e-12 2.11386e-11 3 -1.406363956362168e+01 -1.406363956362553e+01 3.85292e-12 5.01093e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.372745119543336e+01 1.372745119543188e+01 1.47082e-12 1.19904e-11 2 -2.535344825528157e+00 -2.535344825524886e+00 3.27116e-12 4.95204e-11 3 6.780597188874617e+00 6.780597188875788e+00 1.17151e-12 5.15534e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -7.508080568480687e+00 -7.508080568484116e+00 3.42926e-12 1.00329e-11 2 -1.132067253476535e+01 -1.132067253476817e+01 2.81730e-12 1.23190e-11 3 8.730753924111797e+00 8.730753924109333e+00 2.46381e-12 8.34177e-12 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -9.625112419536249e+00 -9.625112419525863e+00 1.03864e-11 1.58540e-11 2 3.099818133228192e+01 3.099818133228936e+01 7.44294e-12 3.94706e-12 3 -2.214918700158694e+01 -2.214918700158577e+01 1.17595e-12 3.37330e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.997124194622664e+00 1.997124194629889e+00 7.22555e-12 2.57232e-11 2 4.888359933827743e+00 4.888359933825281e+00 2.46292e-12 5.32445e-11 3 -2.426992930110877e+00 -2.426992930115701e+00 4.82414e-12 3.07692e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 3.011020574606401e+01 3.011020574606544e+01 1.43174e-12 2.66951e-11 2 -2.961549213886400e+01 -2.961549213886693e+01 2.93809e-12 2.94555e-11 3 -2.718450443846804e+01 -2.718450443846991e+01 1.87228e-12 1.83746e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.680182588715751e+01 -1.680182588715948e+01 1.97531e-12 1.34026e-10 2 1.524999087054444e+01 1.524999087054588e+01 1.44773e-12 2.54907e-11 3 -1.112015877266879e+00 -1.112015877273405e+00 6.52589e-12 9.72689e-12 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -3.168733277810353e+01 -3.168733277810925e+01 5.71987e-12 5.68079e-12 2 -1.635733392993507e+01 -1.635733392994056e+01 5.49250e-12 6.77502e-12 3 -1.208381124250261e+01 -1.208381124250577e+01 3.15659e-12 1.46905e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 2.093089772797695e+01 2.093089772796607e+01 1.08784e-11 1.34197e-10 2 2.654338683908408e+01 2.654338683908796e+01 3.88667e-12 2.40554e-11 3 -1.217802045889034e+01 -1.217802045888370e+01 6.64713e-12 1.44631e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.043549023976607e+01 1.043549023976263e+01 3.44080e-12 6.81588e-12 2 -5.334914236262501e+00 -5.334914236264165e+00 1.66445e-12 1.96794e-11 3 2.427371125907739e+01 2.427371125907143e+01 5.96501e-12 3.77440e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.748211781029740e+01 1.748211781029803e+01 6.32383e-13 3.54063e-11 2 7.946683010654649e+00 7.946683010654246e+00 4.03233e-13 5.14033e-11 3 -2.214734605161867e+01 -2.214734605161626e+01 2.40874e-12 9.48503e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.060828379068957e+01 -1.060828379069199e+01 2.41407e-12 2.48992e-11 2 -6.696478296282240e-01 -6.696478296243394e-01 3.88456e-12 3.31382e-11 3 7.815713020575602e+00 7.815713020574184e+00 1.41842e-12 8.54294e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -8.340338194666986e+00 -8.340338194673151e+00 6.16573e-12 1.01407e-10 2 -2.175143965822457e+00 -2.175143965822956e+00 4.98712e-13 6.79603e-11 3 -1.193279592430341e+01 -1.193279592430062e+01 2.79421e-12 2.54214e-11 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.012924087553141e+00 -1.012924087550732e+00 2.40874e-12 5.21463e-11 2 2.258819869365778e+00 2.258819869367779e+00 2.00107e-12 1.90425e-11 3 -1.388258062765355e+00 -1.388258062774497e+00 9.14180e-12 9.56879e-12 ----------------------------------------------------------------------------------------------------- 20 Fe 1 3.238402940802004e+00 3.238402940832449e+00 3.04454e-11 7.36007e-11 2 4.293783749932500e-01 4.293783749935873e-01 3.37286e-13 1.14294e-11 3 -1.927838580664393e+00 -1.927838580648804e+00 1.55886e-11 1.11737e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.452160828637859e+00 -3.452160828637679e+00 1.79856e-13 3.97993e-11 2 -4.280350853602322e+00 -4.280350853594353e+00 7.96874e-12 6.67271e-11 3 -1.917176641266011e+00 -1.917176641258868e+00 7.14295e-12 8.80140e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.070366144857807e+01 1.070366144857735e+01 7.17648e-13 3.65148e-11 2 1.033079063697545e+01 1.033079063700852e+01 3.30687e-11 3.09566e-11 3 1.562142638544470e-02 1.562142638216010e-02 3.28461e-12 7.12247e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -2.187295312132954e+00 -2.187295312131353e+00 1.60094e-12 2.14309e-11 2 8.116056092073092e-01 8.116056092119969e-01 4.68769e-12 6.43087e-11 3 -3.918015286853381e-01 -3.918015286730474e-01 1.22907e-11 4.41651e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 5.137755971420218e-01 5.137755971489532e-01 6.93134e-12 5.24825e-11 2 -4.938769438760476e+01 -4.938769438761053e+01 5.76961e-12 8.52012e-11 3 3.685634034741359e+01 3.685634034743260e+01 1.90141e-11 4.19149e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.149638572004429e+01 -2.149638572004384e+01 4.51195e-13 3.55378e-11 2 -1.556602469810900e+00 -1.556602469818462e+00 7.56217e-12 3.90832e-11 3 2.186112961796197e+01 2.186112961794026e+01 2.17071e-11 1.76570e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.783758990308102e+01 -2.783758990308461e+01 3.58469e-12 5.96323e-11 2 1.522888514368397e+01 1.522888514368695e+01 2.98073e-12 1.62164e-11 3 2.335507556467446e+01 2.335507556466800e+01 6.46949e-12 7.84759e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -4.194294160519524e+01 -4.194294160519838e+01 3.13349e-12 4.09273e-11 2 3.632737371752082e+00 3.632737371758144e+00 6.06182e-12 5.03153e-11 3 2.299285433794117e+01 2.299285433792569e+01 1.54898e-11 3.61453e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.198673718234958e+00 1.198673718233033e+00 1.92468e-12 5.28351e-11 2 -1.356304250664593e+00 -1.356304250662996e+00 1.59694e-12 7.07447e-11 3 -2.334908766802483e+00 -2.334908766798632e+00 3.85159e-12 1.61013e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 1.978029738049635e+01 1.978029738048745e+01 8.89955e-12 6.05525e-11 2 2.031738865602416e+01 2.031738865602177e+01 2.38742e-12 4.18652e-11 3 -5.174453708576301e+01 -5.174453708573333e+01 2.96723e-11 1.36239e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 4.770082608332616e+00 4.770082608332843e+00 2.27374e-13 1.37561e-11 2 4.594444085274974e+00 4.594444085263276e+00 1.16982e-11 2.56142e-11 3 1.084077572338797e+01 1.084077572339794e+01 9.96714e-12 2.53948e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 2.014172603795064e+01 2.014172603794104e+01 9.60299e-12 4.12577e-11 2 1.233860954649985e+01 1.233860954651468e+01 1.48344e-11 3.08678e-11 3 6.305434343911323e+00 6.305434343914106e+00 2.78266e-12 4.94982e-11 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.615907305210120e+01 1.615907305210515e+01 3.95417e-12 7.34559e-11 2 1.623020098705700e+01 1.623020098706635e+01 9.35074e-12 8.42100e-11 3 1.150953684803520e+01 1.150953684803728e+01 2.07656e-12 8.73978e-10 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 22, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.10263e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fm | a0 = 4.5933713913 | (Configuration in file "config-Fm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fm 1 -6.189282375607488e+00 -6.189282375604707e+00 2.78089e-12 1.99633e-10 * 2 -4.385482581368509e+00 -4.385482581371028e+00 2.51887e-12 1.23253e-11 3 -2.619600190390633e+00 -2.619600190389086e+00 1.54676e-12 2.17568e-11 ----------------------------------------------------------------------------------------------------- 2 Fm 1 1.011875135168593e+01 1.011875135169021e+01 4.28102e-12 1.24860e-11 2 1.309394266439341e+00 1.309394266441494e+00 2.15317e-12 1.37097e-11 3 -4.031626200002802e+00 -4.031626200003864e+00 1.06226e-12 9.35341e-12 ----------------------------------------------------------------------------------------------------- 3 Fm 1 9.303657443705836e+00 9.303657443705442e+00 3.94351e-13 4.38760e-12 2 -2.038787746676744e+00 -2.038787746677110e+00 3.65930e-13 2.30926e-11 3 -6.336871928047978e-01 -6.336871928062788e-01 1.48104e-12 4.51150e-12 ----------------------------------------------------------------------------------------------------- 4 Fm 1 -4.642049987090475e+00 -4.642049987089435e+00 1.04006e-12 9.65183e-12 2 -1.263197131629125e+00 -1.263197131627004e+00 2.12119e-12 2.22560e-11 3 -9.661148544382874e+00 -9.661148544383224e+00 3.49942e-13 1.19371e-11 ----------------------------------------------------------------------------------------------------- 5 Fm 1 -7.146127964583551e+00 -7.146127964584367e+00 8.16236e-13 5.55911e-12 2 -3.431066729743224e+00 -3.431066729746310e+00 3.08553e-12 5.05684e-11 3 -2.365127367102714e+00 -2.365127367102895e+00 1.81188e-13 2.05878e-10 * ----------------------------------------------------------------------------------------------------- 6 Fm 1 8.474635672491059e+00 8.474635672488306e+00 2.75335e-12 1.32143e-11 2 2.622362667520977e+00 2.622362667520385e+00 5.91083e-13 4.71401e-12 3 -7.959634150867772e+00 -7.959634150869968e+00 2.19558e-12 1.33094e-11 ----------------------------------------------------------------------------------------------------- 7 Fm 1 2.963398684061212e+00 2.963398684060078e+00 1.13376e-12 2.29257e-11 2 9.795418780853402e-02 9.795418780942620e-02 8.92189e-13 7.29251e-12 3 3.139290399132227e+00 3.139290399126069e+00 6.15774e-12 1.15521e-11 ----------------------------------------------------------------------------------------------------- 8 Fm 1 -2.805934002171460e+01 -2.805934002171366e+01 9.41469e-13 3.28981e-12 2 -1.927644908681077e+01 -1.927644908680529e+01 5.48184e-12 2.01545e-11 3 7.138775369264658e+00 7.138775369263398e+00 1.25944e-12 1.49880e-11 ----------------------------------------------------------------------------------------------------- 9 Fm 1 -1.059090695959591e+01 -1.059090695959674e+01 8.29559e-13 3.82006e-11 2 -2.872160030443473e+00 -2.872160030446000e+00 2.52731e-12 2.16178e-11 3 -7.354254984135843e-02 -7.354254984162129e-02 2.62859e-13 3.49502e-11 ----------------------------------------------------------------------------------------------------- 10 Fm 1 5.666801469833990e+00 5.666801469831714e+00 2.27551e-12 2.84928e-12 2 7.191515292780265e+00 7.191515292777328e+00 2.93632e-12 2.38032e-11 3 8.266198774389486e-01 8.266198774383270e-01 6.21614e-13 1.01315e-11 ----------------------------------------------------------------------------------------------------- 11 Fm 1 2.566002809977726e+01 2.566002809977514e+01 2.12808e-12 5.90816e-12 2 1.240351115788976e+00 1.240351115786823e+00 2.15317e-12 7.04570e-12 3 -2.022904319116329e+01 -2.022904319116281e+01 4.83169e-13 2.22897e-11 ----------------------------------------------------------------------------------------------------- 12 Fm 1 -5.119288886114604e+00 -5.119288886110520e+00 4.08384e-12 2.26574e-12 2 2.147967093248736e+01 2.147967093249211e+01 4.74643e-12 1.70779e-11 3 -2.069674516263904e+01 -2.069674516263843e+01 6.18172e-13 3.90443e-11 ----------------------------------------------------------------------------------------------------- 13 Fm 1 -1.037054725726394e+01 -1.037054725726429e+01 3.49942e-13 6.24567e-12 2 -8.623140821738133e+00 -8.623140821733156e+00 4.97735e-12 2.93063e-11 3 -1.616700121419860e+00 -1.616700121418806e+00 1.05427e-12 1.51152e-11 ----------------------------------------------------------------------------------------------------- 14 Fm 1 8.210214052653992e+00 8.210214052653972e+00 1.95399e-14 1.19442e-11 2 8.237632698222969e+00 8.237632698223129e+00 1.59872e-13 2.06590e-11 3 1.597746192194623e-01 1.597746192204260e-01 9.63701e-13 1.50062e-11 ----------------------------------------------------------------------------------------------------- 15 Fm 1 2.242014224291275e+01 2.242014224291204e+01 7.03437e-13 9.16600e-13 2 2.001463750164670e+01 2.001463750164467e+01 2.03215e-12 1.10276e-11 3 3.808375632461008e+00 3.808375632467268e+00 6.26033e-12 1.93654e-11 ----------------------------------------------------------------------------------------------------- 16 Fm 1 9.212642622664994e+00 9.212642622672220e+00 7.22622e-12 4.86367e-11 2 2.041469278729448e-01 2.041469278746556e-01 1.71085e-12 3.03362e-11 3 -1.002367544388255e+01 -1.002367544388223e+01 3.26850e-13 1.39249e-11 ----------------------------------------------------------------------------------------------------- 17 Fm 1 -4.943112644606763e+00 -4.943112644608081e+00 1.31806e-12 5.63372e-12 2 -6.927215726082986e+00 -6.927215726078731e+00 4.25526e-12 4.70513e-11 3 1.107522462924801e+01 1.107522462924931e+01 1.29496e-12 6.72173e-12 ----------------------------------------------------------------------------------------------------- 18 Fm 1 -3.756606948465594e+00 -3.756606948468312e+00 2.71871e-12 1.15499e-11 2 -5.616606114877040e+00 -5.616606114876967e+00 7.37188e-14 8.50164e-12 3 -7.098894456387815e+00 -7.098894456387304e+00 5.11591e-13 1.63336e-11 ----------------------------------------------------------------------------------------------------- 19 Fm 1 1.613347703400700e+00 1.613347703401486e+00 7.86038e-13 1.03508e-11 2 -2.524049172753011e+00 -2.524049172754268e+00 1.25722e-12 1.20655e-11 3 1.158136829046330e+00 1.158136829047395e+00 1.06493e-12 8.16369e-12 ----------------------------------------------------------------------------------------------------- 20 Fm 1 -2.200383264189402e+00 -2.200383264190316e+00 9.14380e-13 1.70410e-11 2 2.954923840093915e+00 2.954923840093282e+00 6.33715e-13 1.79505e-11 3 -2.151304748232288e-01 -2.151304748206471e-01 2.58171e-12 1.81727e-12 ----------------------------------------------------------------------------------------------------- 21 Fm 1 1.296194943196320e-01 1.296194943190694e-01 5.62661e-13 7.05089e-12 2 -2.454078918786475e+00 -2.454078918791847e+00 5.37170e-12 3.29172e-11 3 -8.689330943245627e-01 -8.689330943222903e-01 2.27240e-12 5.30176e-12 ----------------------------------------------------------------------------------------------------- 22 Fm 1 4.072680414160575e+00 4.072680414147018e+00 1.35572e-11 3.18696e-11 2 1.737454603919123e+00 1.737454603917804e+00 1.31872e-12 3.96636e-11 3 -6.947046827213920e+00 -6.947046827213159e+00 7.61169e-13 1.82210e-11 ----------------------------------------------------------------------------------------------------- 23 Fm 1 5.227901141920757e+00 5.227901141919494e+00 1.26299e-12 3.17435e-12 2 -6.710861146741373e+00 -6.710861146741096e+00 2.77112e-13 1.25775e-11 3 1.968862190871511e+00 1.968862190875204e+00 3.69238e-12 5.77671e-12 ----------------------------------------------------------------------------------------------------- 24 Fm 1 -8.666057649850588e+00 -8.666057649849813e+00 7.74492e-13 1.23812e-11 2 3.174455249282577e+00 3.174455249284370e+00 1.79323e-12 3.05493e-11 3 5.593039547839876e+00 5.593039547841503e+00 1.62714e-12 1.09424e-11 ----------------------------------------------------------------------------------------------------- 25 Fm 1 -2.062278441366967e+01 -2.062278441368429e+01 1.46194e-11 2.15223e-11 2 -1.532331455038686e+01 -1.532331455039017e+01 3.30758e-12 1.85736e-11 3 4.200858305565610e+01 4.200858305565470e+01 1.39977e-12 4.73719e-11 ----------------------------------------------------------------------------------------------------- 26 Fm 1 -8.964391665814317e+00 -8.964391665816102e+00 1.78524e-12 5.52802e-12 2 6.715196435367163e+00 6.715196435357190e+00 9.97336e-12 3.35776e-11 3 9.350527154387825e+00 9.350527154388063e+00 2.38032e-13 3.77476e-12 ----------------------------------------------------------------------------------------------------- 27 Fm 1 -1.553045995005100e+01 -1.553045995004955e+01 1.44773e-12 2.59170e-12 2 -6.126353056211546e+00 -6.126353056215810e+00 4.26326e-12 2.65530e-11 3 1.389214087918486e+01 1.389214087918222e+01 2.63967e-12 3.96305e-12 ----------------------------------------------------------------------------------------------------- 28 Fm 1 -4.855667964733148e-01 -4.855667964891942e-01 1.58794e-11 3.62308e-11 2 1.294695559564914e+00 1.294695559572207e+00 7.29283e-12 9.78084e-12 3 7.796267944880166e-01 7.796267944887102e-01 6.93556e-13 2.51600e-11 ----------------------------------------------------------------------------------------------------- 29 Fm 1 1.103203463936741e+01 1.103203463936982e+01 2.40874e-12 6.56719e-12 2 -1.157691609666718e+01 -1.157691609666850e+01 1.31983e-12 1.21933e-10 * 3 -1.743539821831447e+01 -1.743539821831157e+01 2.89901e-12 4.30944e-12 ----------------------------------------------------------------------------------------------------- 30 Fm 1 5.753958912481342e+00 5.753958912491664e+00 1.03224e-11 3.10844e-10 * 2 3.598276488524103e+00 3.598276488523093e+00 1.00986e-12 9.74865e-12 3 -4.239220209527117e+00 -4.239220209530760e+00 3.64331e-12 5.20828e-12 ----------------------------------------------------------------------------------------------------- 31 Fm 1 2.059009736549216e+00 2.059009736548550e+00 6.66578e-13 1.97651e-11 2 1.958424999689949e+00 1.958424999692443e+00 2.49423e-12 3.49210e-11 3 2.292253357828716e+00 2.292253357828617e+00 9.85878e-14 1.62581e-12 ----------------------------------------------------------------------------------------------------- 32 Fm 1 5.368083103104590e+00 5.368083103097263e+00 7.32747e-12 1.02549e-11 2 1.531858614390662e+01 1.531858614390209e+01 4.53504e-12 1.31539e-11 3 1.352392305902128e+01 1.352392305902015e+01 1.12266e-12 2.18847e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 28, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.27028e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fr | a0 = 7.15135574341 | (Configuration in file "config-Fr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fr 1 -3.023754022608920e-01 -3.023754022603274e-01 5.64548e-13 5.61801e-12 2 -1.351054786586788e+00 -1.351054786585875e+00 9.13269e-13 2.32969e-12 3 -1.303111869794994e+00 -1.303111869796829e+00 1.83453e-12 1.05262e-11 ----------------------------------------------------------------------------------------------------- 2 Fr 1 6.881614962326807e-02 6.881614962088430e-02 2.38377e-12 6.98602e-12 2 -3.431582550888918e-02 -3.431582550972011e-02 8.30933e-13 6.15394e-12 3 -1.363928537319081e+00 -1.363928537319967e+00 8.86402e-13 1.61893e-12 ----------------------------------------------------------------------------------------------------- 3 Fr 1 2.369636997553198e+00 2.369636997551618e+00 1.58007e-12 4.89164e-12 2 -4.178377356929774e-01 -4.178377356930141e-01 3.66929e-14 1.26648e-11 3 -1.490466894883894e+00 -1.490466894884652e+00 7.58504e-13 1.97220e-12 ----------------------------------------------------------------------------------------------------- 4 Fr 1 -9.468966753613944e-01 -9.468966753620081e-01 6.13620e-13 2.67297e-12 2 1.900479233108250e+00 1.900479233107681e+00 5.68656e-13 8.10108e-12 3 1.573729160060505e+00 1.573729160059165e+00 1.33982e-12 1.52125e-11 ----------------------------------------------------------------------------------------------------- 5 Fr 1 -9.652791423905974e-01 -9.652791423910919e-01 4.94493e-13 2.37621e-12 2 -8.394858451763119e-01 -8.394858451767960e-01 4.84168e-13 5.78082e-12 3 3.842938489513695e-01 3.842938489495346e-01 1.83487e-12 6.66839e-12 ----------------------------------------------------------------------------------------------------- 6 Fr 1 1.269986369189573e+00 1.269986369189835e+00 2.62679e-13 3.19034e-12 2 1.335732239020483e+00 1.335732239014885e+00 5.59797e-12 3.59563e-11 * 3 -5.664598591224790e-01 -5.664598591215494e-01 9.29590e-13 5.95135e-12 ----------------------------------------------------------------------------------------------------- 7 Fr 1 -1.819962664722125e-01 -1.819962664720314e-01 1.81133e-13 6.75812e-12 2 -7.059366142041601e-01 -7.059366142036291e-01 5.31020e-13 7.45204e-12 3 3.469244258231573e-01 3.469244258236056e-01 4.48253e-13 1.77525e-13 ----------------------------------------------------------------------------------------------------- 8 Fr 1 1.074413178207436e+00 1.074413178206201e+00 1.23546e-12 7.52842e-12 2 -3.075504804711621e+00 -3.075504804713277e+00 1.65601e-12 5.04219e-12 3 2.059284117026377e+00 2.059284117029260e+00 2.88214e-12 8.18545e-12 ----------------------------------------------------------------------------------------------------- 9 Fr 1 -1.023427606509677e+00 -1.023427606510741e+00 1.06426e-12 3.71592e-12 2 -1.530773009852866e+00 -1.530773009852312e+00 5.54445e-13 3.84626e-12 3 -5.988624926031459e-01 -5.988624926032193e-01 7.33857e-14 3.63531e-12 ----------------------------------------------------------------------------------------------------- 10 Fr 1 1.551101445661861e+00 1.551101445663335e+00 1.47438e-12 7.51865e-12 2 1.574902713856379e+00 1.574902713855906e+00 4.72511e-13 1.29128e-11 3 -8.062264216405944e-01 -8.062264216415285e-01 9.34031e-13 2.25439e-11 ----------------------------------------------------------------------------------------------------- 11 Fr 1 -1.623222437589224e+00 -1.623222437588953e+00 2.71116e-13 1.89271e-12 2 8.157446501425445e-01 8.157446501421034e-01 4.41092e-13 5.60774e-13 3 1.921891749850947e+00 1.921891749849354e+00 1.59317e-12 1.78930e-11 ----------------------------------------------------------------------------------------------------- 12 Fr 1 -2.254159239311348e-01 -2.254159239312413e-01 1.06470e-13 1.84350e-12 2 9.523640900520394e-01 9.523640900524559e-01 4.16556e-13 4.95026e-12 3 2.106065830751321e-01 2.106065830747132e-01 4.18887e-13 2.98664e-12 ----------------------------------------------------------------------------------------------------- 13 Fr 1 -1.824157638779664e-01 -1.824157638778722e-01 9.42302e-14 1.21746e-11 2 1.526146959946173e+00 1.526146959944701e+00 1.47193e-12 7.36367e-12 3 -2.203599314246019e+00 -2.203599314245957e+00 6.12843e-14 7.85461e-12 ----------------------------------------------------------------------------------------------------- 14 Fr 1 1.476335235589952e-02 1.476335235521060e-02 6.88916e-13 1.12506e-11 2 1.065817823650036e-02 1.065817823841307e-02 1.91271e-12 2.96470e-12 3 2.077367689102482e-01 2.077367689092965e-01 9.51739e-13 5.20659e-12 ----------------------------------------------------------------------------------------------------- 15 Fr 1 2.567409599004751e+00 2.567409599003956e+00 7.94920e-13 1.12035e-11 2 1.848616859286235e-01 1.848616859302120e-01 1.58853e-12 1.34548e-11 3 -2.164650753349807e+00 -2.164650753350998e+00 1.19149e-12 1.58629e-12 ----------------------------------------------------------------------------------------------------- 16 Fr 1 -7.685490218535697e-01 -7.685490218530066e-01 5.63105e-13 2.45048e-12 2 1.887102967409190e+00 1.887102967411780e+00 2.58948e-12 7.69318e-12 3 -1.430164021339803e+00 -1.430164021339315e+00 4.88498e-13 7.89724e-12 ----------------------------------------------------------------------------------------------------- 17 Fr 1 -2.047586336097243e+00 -2.047586336099795e+00 2.55262e-12 3.77964e-11 * 2 -4.800387587432095e-01 -4.800387587424216e-01 7.87870e-13 3.58591e-12 3 1.378446100162018e+00 1.378446100159675e+00 2.34324e-12 4.53948e-12 ----------------------------------------------------------------------------------------------------- 18 Fr 1 1.427873490943055e+00 1.427873490942711e+00 3.43947e-13 1.05878e-11 2 1.199807834253154e+00 1.199807834253550e+00 3.95906e-13 1.68443e-12 3 3.160527342354289e-01 3.160527342355259e-01 9.69780e-14 1.76514e-12 ----------------------------------------------------------------------------------------------------- 19 Fr 1 6.673713584925005e-01 6.673713584936813e-01 1.18083e-12 1.09688e-11 2 -5.755869581973883e-01 -5.755869581984575e-01 1.06926e-12 5.65403e-12 3 6.601938608028743e-02 6.601938607966391e-02 6.23515e-13 4.90018e-12 ----------------------------------------------------------------------------------------------------- 20 Fr 1 -6.437871649562557e-01 -6.437871649565879e-01 3.32290e-13 2.67089e-11 2 8.336422139209432e-01 8.336422139215065e-01 5.63327e-13 1.14524e-11 3 8.094719138460042e-02 8.094719138344253e-02 1.15789e-12 2.52869e-12 ----------------------------------------------------------------------------------------------------- 21 Fr 1 -2.172886152936367e+00 -2.172886152936158e+00 2.09610e-13 1.48852e-10 * 2 -7.560362475324159e-01 -7.560362475316096e-01 8.06355e-13 1.67732e-12 3 -2.335437914150754e+00 -2.335437914152011e+00 1.25722e-12 1.04339e-11 ----------------------------------------------------------------------------------------------------- 22 Fr 1 5.292878477661735e-01 5.292878477668631e-01 6.89560e-13 1.73263e-11 2 -9.957828048543179e-01 -9.957828048536180e-01 6.99885e-13 2.20191e-12 3 7.148808484219370e-02 7.148808484231454e-02 1.20848e-13 7.79098e-12 ----------------------------------------------------------------------------------------------------- 23 Fr 1 2.941474622211655e+00 2.941474622210457e+00 1.19771e-12 3.16058e-12 2 -1.607899773181140e+00 -1.607899773182589e+00 1.44906e-12 1.04061e-11 3 1.583897719314195e+00 1.583897719314825e+00 6.29718e-13 9.76996e-12 ----------------------------------------------------------------------------------------------------- 24 Fr 1 -1.863540658427032e+00 -1.863540658428121e+00 1.08846e-12 1.75666e-11 2 2.181772980462896e+00 2.181772980461193e+00 1.70264e-12 1.59263e-10 * 3 3.394035268053801e-01 3.394035268050014e-01 3.78642e-13 1.23431e-11 ----------------------------------------------------------------------------------------------------- 25 Fr 1 -4.522456153939721e-01 -4.522456153989881e-01 5.01599e-12 1.87733e-12 2 -1.885186158746535e+00 -1.885186158745809e+00 7.26086e-13 1.11176e-11 3 -1.065298501256605e-01 -1.065298501262449e-01 5.84421e-13 1.43052e-11 ----------------------------------------------------------------------------------------------------- 26 Fr 1 1.258202675159004e-01 1.258202675152367e-01 6.63775e-13 2.54557e-12 2 1.758567598610544e+00 1.758567598607042e+00 3.50253e-12 2.45337e-12 3 -1.447318911256431e+00 -1.447318911256622e+00 1.90514e-13 5.94724e-12 ----------------------------------------------------------------------------------------------------- 27 Fr 1 1.926938538801410e-01 1.926938538801634e-01 2.23155e-14 2.70844e-12 2 -2.553941295025761e+00 -2.553941295025931e+00 1.70086e-13 7.51355e-12 3 1.279322414846424e+00 1.279322414845980e+00 4.44089e-13 1.26517e-11 ----------------------------------------------------------------------------------------------------- 28 Fr 1 -6.472137397683064e-01 -6.472137397670292e-01 1.27720e-12 1.12390e-11 2 8.917807353118492e-01 8.917807353105383e-01 1.31095e-12 8.61733e-12 3 6.069290175365718e-01 6.069290175366502e-01 7.83817e-14 1.34669e-11 ----------------------------------------------------------------------------------------------------- 29 Fr 1 -1.650293416959866e+00 -1.650293416960161e+00 2.94209e-13 1.36480e-11 2 -1.631460496233512e+00 -1.631460496233384e+00 1.27454e-13 1.11160e-11 3 2.306049622906551e+00 2.306049622910554e+00 4.00258e-12 7.62501e-12 ----------------------------------------------------------------------------------------------------- 30 Fr 1 2.697891197207328e-01 2.697891197197717e-01 9.61120e-13 8.94484e-12 2 3.684112289699206e-01 3.684112289694751e-01 4.45421e-13 6.24834e-12 3 4.434941428803402e-02 4.434941428714433e-02 8.89684e-13 6.69097e-12 ----------------------------------------------------------------------------------------------------- 31 Fr 1 7.301230530136263e-02 7.301230530242361e-02 1.06098e-12 8.87598e-12 2 7.660459927632610e-01 7.660459927645186e-01 1.25755e-12 2.17020e-11 3 1.004472635169212e+00 1.004472635165705e+00 3.50742e-12 5.84066e-12 ----------------------------------------------------------------------------------------------------- 32 Fr 1 5.536813673582029e-01 5.536813673589055e-01 7.02549e-13 9.04488e-12 2 2.528198122551428e-01 2.528198122557567e-01 6.13898e-13 5.33368e-12 3 3.491233856402852e-02 3.491233856554483e-02 1.51631e-12 4.02772e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.79460e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ga | a0 = 3.35563468933 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 -1.719954664469601e+00 -1.719954664471822e+00 2.22089e-12 1.37661e-10 * 2 -3.340753856725494e+00 -3.340753856728078e+00 2.58460e-12 2.88880e-12 3 -2.069802569000860e-02 -2.069802568877501e-02 1.23360e-12 2.31818e-11 ----------------------------------------------------------------------------------------------------- 2 Ga 1 1.592513723788184e+01 1.592513723788187e+01 2.84217e-14 6.58495e-12 2 2.867022303700897e+00 2.867022303699866e+00 1.03118e-12 1.21603e-10 * 3 -1.302333660621335e+01 -1.302333660621347e+01 1.19016e-13 1.00178e-10 * ----------------------------------------------------------------------------------------------------- 3 Ga 1 6.325823709946357e+00 6.325823709948709e+00 2.35190e-12 8.01403e-12 2 -4.595156913863296e+00 -4.595156913863754e+00 4.58300e-13 1.31930e-11 3 -7.021538182452086e+00 -7.021538182451782e+00 3.03757e-13 1.90221e-11 ----------------------------------------------------------------------------------------------------- 4 Ga 1 -1.274278142938806e+01 -1.274278142938685e+01 1.21148e-12 1.56000e-11 2 -3.613233898118233e+00 -3.613233898118970e+00 7.37632e-13 1.97899e-11 3 1.556557952355750e+01 1.556557952355810e+01 6.02185e-13 1.82148e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 2.412341751320977e+00 2.412341751321839e+00 8.62421e-13 2.23275e-11 2 -2.811354870963211e+00 -2.811354870967231e+00 4.02034e-12 2.24314e-11 3 1.294685139852390e+00 1.294685139855072e+00 2.68230e-12 2.98943e-11 ----------------------------------------------------------------------------------------------------- 6 Ga 1 1.170959243788680e-01 1.170959243836526e-01 4.78466e-12 1.28697e-10 * 2 1.731934876869067e+01 1.731934876869146e+01 7.81597e-13 5.14788e-12 3 -1.830774568134530e+01 -1.830774568134822e+01 2.92033e-12 2.45137e-11 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -3.142474331425057e+00 -3.142474331424795e+00 2.61569e-13 3.76676e-12 2 -1.618985136968255e+01 -1.618985136967006e+01 1.24949e-11 1.87974e-11 3 1.938564760817162e+01 1.938564760817041e+01 1.20792e-12 2.89901e-12 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -8.857787037103745e+01 -8.857787037104485e+01 7.40386e-12 1.16671e-11 2 -2.038973190637231e+01 -2.038973190637240e+01 8.88178e-14 4.51443e-11 3 -6.237636764587018e+01 -6.237636764587423e+01 4.04299e-12 2.87343e-11 ----------------------------------------------------------------------------------------------------- 9 Ga 1 -8.465705941899968e+00 -8.465705941902963e+00 2.99494e-12 6.98641e-12 2 2.846610624035346e+00 2.846610624038579e+00 3.23341e-12 3.29754e-11 3 -1.543058970698659e+01 -1.543058970699567e+01 9.07896e-12 9.40581e-12 ----------------------------------------------------------------------------------------------------- 10 Ga 1 -2.015524299382100e+01 -2.015524299382200e+01 1.00187e-12 1.37490e-12 2 3.216402021125963e+01 3.216402021125585e+01 3.78009e-12 3.08802e-11 3 -6.181816573950424e+01 -6.181816573950689e+01 2.64322e-12 1.56533e-11 ----------------------------------------------------------------------------------------------------- 11 Ga 1 -2.141923611231259e+01 -2.141923611231303e+01 4.40536e-13 4.96989e-11 2 -5.664043936705121e+01 -5.664043936705792e+01 6.70752e-12 5.83782e-11 3 4.671356285598848e+01 4.671356285599020e+01 1.72662e-12 8.29203e-12 ----------------------------------------------------------------------------------------------------- 12 Ga 1 -7.829715615321654e+00 -7.829715615320973e+00 6.81233e-13 2.82689e-11 2 7.619421691761924e+00 7.619421691763118e+00 1.19371e-12 1.22524e-11 3 1.211626059675389e+01 1.211626059675341e+01 4.81393e-13 1.07931e-11 ----------------------------------------------------------------------------------------------------- 13 Ga 1 -3.909483931527573e+01 -3.909483931527004e+01 5.68434e-12 3.74385e-11 2 -1.065592168599304e+02 -1.065592168599294e+02 9.66338e-13 6.98748e-11 3 -7.460168797775634e+01 -7.460168797777058e+01 1.42393e-11 3.61666e-11 ----------------------------------------------------------------------------------------------------- 14 Ga 1 4.032525967446476e+01 4.032525967446123e+01 3.53140e-12 4.92761e-11 2 4.050183237748352e+01 4.050183237748539e+01 1.86873e-12 1.36424e-11 3 -1.047309992677675e+01 -1.047309992677847e+01 1.71596e-12 1.99147e-11 ----------------------------------------------------------------------------------------------------- 15 Ga 1 3.691485004219226e+01 3.691485004218727e+01 4.99512e-12 5.28644e-12 2 3.640759744172129e+01 3.640759744172080e+01 4.90274e-13 2.27729e-11 3 -9.615776956292962e+00 -9.615776956289958e+00 3.00382e-12 4.51728e-12 ----------------------------------------------------------------------------------------------------- 16 Ga 1 3.664327012400874e+01 3.664327012401192e+01 3.17613e-12 2.68656e-11 2 8.878996245843078e+01 8.878996245844252e+01 1.17382e-11 1.20096e-10 * 3 9.079181391040979e+01 9.079181391041170e+01 1.91847e-12 4.03588e-12 ----------------------------------------------------------------------------------------------------- 17 Ga 1 -6.554164785662887e+00 -6.554164785664705e+00 1.81810e-12 2.22915e-11 2 -4.110112933135267e+00 -4.110112933128526e+00 6.74039e-12 6.54321e-12 3 2.464145364343895e+00 2.464145364346126e+00 2.23110e-12 1.23945e-11 ----------------------------------------------------------------------------------------------------- 18 Ga 1 8.914190746521059e+01 8.914190746521588e+01 5.28644e-12 1.36708e-11 2 -3.420423808440207e+01 -3.420423808440078e+01 1.29319e-12 1.03242e-11 3 -5.985265107623616e+01 -5.985265107623267e+01 3.49587e-12 3.87033e-11 ----------------------------------------------------------------------------------------------------- 19 Ga 1 8.758100087566586e+00 8.758100087562985e+00 3.60068e-12 8.63665e-12 2 -6.779136670667925e+00 -6.779136670668017e+00 9.23706e-14 9.71223e-12 3 8.148460262373686e-01 8.148460262405877e-01 3.21909e-12 1.09197e-11 ----------------------------------------------------------------------------------------------------- 20 Ga 1 -9.750342904468616e+01 -9.750342904468440e+01 1.76215e-12 2.02078e-11 2 -8.024424698414937e+01 -8.024424698415430e+01 4.93117e-12 3.35802e-11 3 8.289457999247726e+01 8.289457999248231e+01 5.04485e-12 3.18892e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -1.389736242613747e+02 -1.389736242613477e+02 2.70006e-11 7.39817e-11 2 -1.990325113539075e+01 -1.990325113539271e+01 1.96465e-12 1.85985e-11 3 -1.034188097936276e+02 -1.034188097936148e+02 1.28750e-11 6.82974e-11 ----------------------------------------------------------------------------------------------------- 22 Ga 1 8.027207272953295e+01 8.027207272950872e+01 2.42295e-11 2.39453e-11 2 -3.520851682492692e+01 -3.520851682492508e+01 1.83320e-12 6.63647e-12 3 8.888332993308576e+01 8.888332993309317e+01 7.40386e-12 6.58531e-11 ----------------------------------------------------------------------------------------------------- 23 Ga 1 1.353957983088081e+02 1.353957983088069e+02 1.16529e-12 2.10264e-10 * 2 2.485687878886001e+01 2.485687878885303e+01 6.98108e-12 1.99023e-11 3 1.025730169557694e+02 1.025730169557912e+02 2.18137e-11 8.29914e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 3.905559189351519e+01 3.905559189351455e+01 6.39488e-13 1.63851e-11 2 -3.563853734236934e+01 -3.563853734237097e+01 1.63425e-12 1.63496e-11 3 -9.856473049289292e-03 -9.856473047043356e-03 2.24594e-12 2.14433e-11 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -4.376056637880692e+01 -4.376056637880542e+01 1.49925e-12 3.06954e-12 2 8.768551788602750e+01 8.768551788601430e+01 1.32019e-11 2.79670e-11 3 -5.292642257971512e+01 -5.292642257971492e+01 1.91847e-13 3.06244e-11 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -1.346162998597460e+01 -1.346162998597718e+01 2.58105e-12 1.74154e-11 2 -1.296073439539450e+00 -1.296073439538963e+00 4.86500e-13 1.49840e-11 3 -1.665089685025615e+01 -1.665089685025756e+01 1.40687e-12 8.86402e-12 ----------------------------------------------------------------------------------------------------- 27 Ga 1 1.824810246852885e+01 1.824810246852512e+01 3.73035e-12 1.78986e-11 2 8.266281316911490e+01 8.266281316911397e+01 9.23706e-13 3.92220e-11 3 2.808202198059095e+01 2.808202198059685e+01 5.90106e-12 2.60734e-11 ----------------------------------------------------------------------------------------------------- 28 Ga 1 6.001380513597545e-01 6.001380513616265e-01 1.87195e-12 5.30398e-12 2 -2.417260956401329e+00 -2.417260956398986e+00 2.34257e-12 8.57270e-12 3 -4.790508257813740e-01 -4.790508257814838e-01 1.09857e-13 6.39855e-12 ----------------------------------------------------------------------------------------------------- 29 Ga 1 -4.383063249394808e+01 -4.383063249395181e+01 3.73035e-12 4.94538e-12 2 -1.714563989503189e+00 -1.714563989498781e+00 4.40825e-12 1.32248e-11 3 -4.132788766074781e+01 -4.132788766075223e+01 4.42668e-12 9.28679e-12 ----------------------------------------------------------------------------------------------------- 30 Ga 1 1.989921958753309e+00 1.989921958759247e+00 5.93814e-12 6.43441e-12 2 1.192888234103268e+00 1.192888234105735e+00 2.46714e-12 1.69273e-11 3 -2.370400589382003e+00 -2.370400589382763e+00 7.60281e-13 1.10294e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 2.699443806997781e+01 2.699443806997946e+01 1.65201e-12 1.06327e-09 * 2 -4.091257319288371e+00 -4.091257319289081e+00 7.09655e-13 2.04690e-11 3 2.823427032853299e+01 2.823427032853148e+01 1.50635e-12 1.65876e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 8.112018227957453e+00 8.112018227958455e+00 1.00187e-12 8.70415e-12 2 1.483302076729091e+01 1.483302076729068e+01 2.30926e-13 1.47118e-11 3 2.991122208191208e+01 2.991122208191313e+01 1.05516e-12 5.91349e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 24, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.27864e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Gd | a0 = 5.39102172852 | (Configuration in file "config-Gd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Gd 1 -1.019557541815593e+00 -1.019557541812523e+00 3.06999e-12 2.67237e-11 2 -3.429660268150566e+00 -3.429660268152153e+00 1.58629e-12 4.03628e-11 3 -3.488322825966278e+00 -3.488322825966295e+00 1.68754e-14 9.42211e-11 ----------------------------------------------------------------------------------------------------- 2 Gd 1 -1.391327277720718e+01 -1.391327277721587e+01 8.69171e-12 1.86795e-10 2 2.594677200318214e+01 2.594677200318433e+01 2.18492e-12 4.17799e-12 3 -1.433946325230935e+01 -1.433946325231373e+01 4.38405e-12 9.06937e-10 * ----------------------------------------------------------------------------------------------------- 3 Gd 1 -4.452918050220888e+00 -4.452918050221565e+00 6.76792e-13 2.25659e-11 2 -7.598781712626206e+00 -7.598781712613152e+00 1.30536e-11 2.26326e-11 3 1.872751129213795e+01 1.872751129213509e+01 2.86349e-12 1.61720e-11 ----------------------------------------------------------------------------------------------------- 4 Gd 1 -5.418381237894097e+00 -5.418381237900102e+00 6.00409e-12 3.88942e-11 2 -5.987334842459100e-01 -5.987334842403516e-01 5.55844e-12 3.08384e-11 3 1.827281951036625e+01 1.827281951036298e+01 3.26494e-12 6.61515e-12 ----------------------------------------------------------------------------------------------------- 5 Gd 1 1.746510424343822e+01 1.746510424344039e+01 2.16360e-12 5.60938e-11 2 -2.280876647195170e+01 -2.280876647197790e+01 2.62048e-11 2.68471e-10 * 3 -8.022095041627267e+00 -8.022095041623892e+00 3.37508e-12 6.91784e-11 ----------------------------------------------------------------------------------------------------- 6 Gd 1 6.078451523400771e+00 6.078451523403520e+00 2.74891e-12 2.87210e-11 2 7.040969791912650e+00 7.040969791910518e+00 2.13163e-12 4.16014e-10 * 3 5.887786742945332e-01 5.887786742997206e-01 5.18741e-12 7.69115e-11 ----------------------------------------------------------------------------------------------------- 7 Gd 1 9.851924196079000e+00 9.851924196083594e+00 4.59366e-12 7.17417e-11 2 -3.633828779607350e+01 -3.633828779606445e+01 9.05231e-12 2.46274e-11 3 -3.282731515323640e+01 -3.282731515324054e+01 4.14246e-12 3.66072e-11 ----------------------------------------------------------------------------------------------------- 8 Gd 1 -2.803425340972919e+01 -2.803425340973449e+01 5.30775e-12 1.62110e-11 2 -2.083233644256427e+01 -2.083233644256535e+01 1.08002e-12 1.98455e-11 3 -3.504228100849958e+01 -3.504228100849891e+01 6.67910e-13 8.20961e-11 ----------------------------------------------------------------------------------------------------- 9 Gd 1 2.065762459933894e+00 2.065762459931514e+00 2.37987e-12 2.11182e-11 2 3.610747820032997e+00 3.610747820030106e+00 2.89191e-12 3.26508e-11 3 -7.592454617471499e+00 -7.592454617470832e+00 6.67022e-13 3.28333e-11 ----------------------------------------------------------------------------------------------------- 10 Gd 1 6.851034500409915e-02 6.851034500574449e-02 1.64534e-12 5.63355e-12 2 -2.589750091940266e+00 -2.589750091945092e+00 4.82636e-12 5.86002e-11 3 2.285284745492023e+00 2.285284745485772e+00 6.25056e-12 3.82072e-11 ----------------------------------------------------------------------------------------------------- 11 Gd 1 -8.477116273943873e+00 -8.477116273935792e+00 8.08065e-12 4.16982e-11 2 -7.584698621039511e+00 -7.584698621035865e+00 3.64597e-12 6.43556e-11 3 -9.753796925363572e+00 -9.753796925363430e+00 1.42109e-13 5.11573e-11 ----------------------------------------------------------------------------------------------------- 12 Gd 1 -6.701121391109872e+00 -6.701121391113856e+00 3.98348e-12 3.03162e-11 2 8.523928347946155e+00 8.523928347945725e+00 4.29878e-13 1.86802e-11 3 3.656738549789187e+00 3.656738549787358e+00 1.82920e-12 1.70370e-11 ----------------------------------------------------------------------------------------------------- 13 Gd 1 -1.142718434008067e+00 -1.142718434013801e+00 5.73452e-12 4.65468e-11 2 5.405619480773875e+00 5.405619480767200e+00 6.67466e-12 5.12355e-11 3 -7.042637659111542e+00 -7.042637659097550e+00 1.39924e-11 3.01146e-11 ----------------------------------------------------------------------------------------------------- 14 Gd 1 -1.549235461725463e-01 -1.549235461746032e-01 2.05699e-12 2.58266e-11 2 2.318133663727073e+00 2.318133663727427e+00 3.54383e-13 2.09575e-11 3 -1.017783551220395e+00 -1.017783551186716e+00 3.36788e-11 3.66638e-11 ----------------------------------------------------------------------------------------------------- 15 Gd 1 9.603157813816219e+00 9.603157813800189e+00 1.60298e-11 7.34897e-11 2 -1.047588769633646e+00 -1.047588769630182e+00 3.46456e-12 3.15290e-11 3 9.523968053550069e-01 9.523968053335632e-01 2.14437e-11 5.62064e-11 ----------------------------------------------------------------------------------------------------- 16 Gd 1 -1.723303857749758e+01 -1.723303857749796e+01 3.73035e-13 1.35429e-11 2 2.844787177992865e+00 2.844787177996485e+00 3.62022e-12 2.02380e-11 3 -1.813186121730197e+01 -1.813186121731242e+01 1.04521e-11 3.83267e-11 ----------------------------------------------------------------------------------------------------- 17 Gd 1 3.026185418372367e+00 3.026185418368434e+00 3.93374e-12 3.49454e-11 2 3.369557357705920e-01 3.369557357602894e-01 1.03026e-11 2.46474e-11 3 -3.236496790868872e+00 -3.236496790866007e+00 2.86526e-12 6.65392e-11 ----------------------------------------------------------------------------------------------------- 18 Gd 1 -1.355338113331244e+01 -1.355338113330152e+01 1.09246e-11 7.54472e-11 2 -2.800305271330965e+01 -2.800305271331211e+01 2.46203e-12 2.98108e-11 3 -1.930965947451414e+01 -1.930965947451377e+01 3.76588e-13 2.33165e-11 ----------------------------------------------------------------------------------------------------- 19 Gd 1 8.081096398234102e-01 8.081096398231301e-01 2.80109e-13 5.10926e-11 2 -1.995425999895476e+00 -1.995425999915153e+00 1.96765e-11 1.90443e-11 3 1.553283855813087e-01 1.553283855814345e-01 1.25733e-13 9.59636e-11 ----------------------------------------------------------------------------------------------------- 20 Gd 1 -2.916810269626783e+00 -2.916810269637480e+00 1.06972e-11 1.05982e-11 2 -8.804674384332927e+00 -8.804674384338139e+00 5.21183e-12 1.25409e-10 3 1.214974402338725e+01 1.214974402337864e+01 8.60823e-12 2.16200e-11 ----------------------------------------------------------------------------------------------------- 21 Gd 1 -1.920344668078562e+01 -1.920344668078309e+01 2.53664e-12 1.39622e-11 2 -8.120716492800989e+00 -8.120716492799511e+00 1.47793e-12 1.46155e-10 3 -4.797893765525213e+00 -4.797893765526020e+00 8.06466e-13 1.19601e-10 ----------------------------------------------------------------------------------------------------- 22 Gd 1 2.714760544277886e+01 2.714760544278171e+01 2.84928e-12 2.50786e-11 2 4.173548488358223e+01 4.173548488358090e+01 1.32871e-12 4.06857e-11 3 4.630762834063182e+01 4.630762834061048e+01 2.13447e-11 2.80998e-10 * ----------------------------------------------------------------------------------------------------- 23 Gd 1 1.643740470874395e+01 1.643740470874835e+01 4.39826e-12 6.89049e-11 2 -1.239010892772598e+01 -1.239010892772395e+01 2.02860e-12 1.03876e-10 3 1.175276009743445e+01 1.175276009742779e+01 6.66134e-12 9.19869e-11 ----------------------------------------------------------------------------------------------------- 24 Gd 1 -7.638231053703134e+00 -7.638231053704979e+00 1.84563e-12 8.40652e-11 2 1.216095615801947e+01 1.216095615802368e+01 4.20819e-12 3.64739e-11 3 4.147802025240049e+00 4.147802025235078e+00 4.97025e-12 3.00231e-11 ----------------------------------------------------------------------------------------------------- 25 Gd 1 -7.448573006726158e+00 -7.448573006727095e+00 9.37028e-13 3.32383e-11 2 9.962507427051753e+00 9.962507427053303e+00 1.55076e-12 1.09207e-10 3 -2.135649762093633e+01 -2.135649762092773e+01 8.59401e-12 1.97886e-11 ----------------------------------------------------------------------------------------------------- 26 Gd 1 -1.613307240845048e+00 -1.613307240836963e+00 8.08487e-12 1.33531e-11 2 1.395528957187430e-01 1.395528957178751e-01 8.67945e-13 8.37433e-12 3 -1.302393909585791e+01 -1.302393909585780e+01 1.03029e-13 1.83782e-11 ----------------------------------------------------------------------------------------------------- 27 Gd 1 1.614602115801937e+01 1.614602115800587e+01 1.34932e-11 2.86455e-11 2 8.583124858522936e+00 8.583124858516337e+00 6.59917e-12 1.69752e-10 3 2.058191523011418e+01 2.058191523009501e+01 1.91704e-11 8.71658e-11 ----------------------------------------------------------------------------------------------------- 28 Gd 1 -1.024428761654814e+01 -1.024428761656031e+01 1.21680e-11 1.57229e-10 2 7.164365152058932e+00 7.164365152065393e+00 6.46150e-12 1.51887e-11 3 4.401289389352563e+00 4.401289389352474e+00 8.88178e-14 7.34595e-11 ----------------------------------------------------------------------------------------------------- 29 Gd 1 2.210658373976841e+01 2.210658373978231e+01 1.39018e-11 4.06004e-11 2 3.080313523606058e+01 3.080313523606010e+01 4.79616e-13 2.74589e-11 3 3.682056491286032e+01 3.682056491287366e+01 1.33440e-11 1.38712e-10 ----------------------------------------------------------------------------------------------------- 30 Gd 1 1.271940284532321e+01 1.271940284531939e+01 3.81917e-12 3.99645e-11 2 -1.394453863981891e+00 -1.394453863988786e+00 6.89493e-12 2.60114e-11 3 1.747759223358521e+01 1.747759223356818e+01 1.70317e-11 4.06857e-11 ----------------------------------------------------------------------------------------------------- 31 Gd 1 -9.278166307400493e-01 -9.278166307356396e-01 4.40969e-12 2.61138e-11 2 -8.335831478011760e-01 -8.335831477967367e-01 4.43934e-12 1.14022e-10 3 -4.019635070059310e+00 -4.019635070061407e+00 2.09699e-12 6.51008e-11 ----------------------------------------------------------------------------------------------------- 32 Gd 1 6.568931337384502e+00 6.568931337400113e+00 1.56115e-11 1.50135e-10 2 -2.206421444279314e+00 -2.206421444284449e+00 5.13412e-12 1.22240e-11 3 4.723978854247491e+00 4.723978854241730e+00 5.76073e-12 7.37099e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = --------------------------------- = 3.30904e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ge | a0 = 3.30063343048 | (Configuration in file "config-Ge.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ge 1 -2.455045011110256e+01 -2.455045011109679e+01 5.77671e-12 1.31021e-10 2 -9.810412959351014e-01 -9.810412959444910e-01 9.38960e-12 1.04492e-11 3 -2.284929460133003e+01 -2.284929460132136e+01 8.66862e-12 8.57980e-12 ----------------------------------------------------------------------------------------------------- 2 Ge 1 -5.166847785657523e+02 -5.166847785657600e+02 7.73070e-12 1.95882e-10 2 7.240968822619363e+02 7.240968822619365e+02 1.13687e-13 3.76417e-10 3 -2.051960993111563e+02 -2.051960993111312e+02 2.50679e-11 1.14170e-10 ----------------------------------------------------------------------------------------------------- 3 Ge 1 -1.177228937693938e+02 -1.177228937693970e+02 3.18323e-12 7.67812e-11 2 -1.580075019650874e+02 -1.580075019650757e+02 1.16813e-11 9.78844e-11 3 2.425311443115181e+02 2.425311443115026e+02 1.54898e-11 3.05249e-11 ----------------------------------------------------------------------------------------------------- 4 Ge 1 -1.432045934176632e+02 -1.432045934176560e+02 7.19069e-12 1.31877e-11 2 -5.616844231371692e+01 -5.616844231371825e+01 1.32871e-12 1.89431e-11 3 -5.923084691211042e+01 -5.923084691210447e+01 5.95435e-12 1.14633e-09 * ----------------------------------------------------------------------------------------------------- 5 Ge 1 6.609716771969548e+02 6.609716771970684e+02 1.13573e-10 5.25688e-10 * 2 -5.726765037742471e+02 -5.726765037742394e+02 7.61702e-12 3.55840e-11 3 -1.952693452398063e+01 -1.952693452398488e+01 4.24905e-12 1.64846e-11 ----------------------------------------------------------------------------------------------------- 6 Ge 1 -1.229084134926291e+01 -1.229084134925109e+01 1.18181e-11 3.93339e-11 2 -4.588693014162096e+01 -4.588693014160842e+01 1.25411e-11 1.02077e-10 3 -4.225463376180964e+01 -4.225463376182113e+01 1.14895e-11 7.46070e-12 ----------------------------------------------------------------------------------------------------- 7 Ge 1 4.410394992264053e+00 4.410394992274294e+00 1.02407e-11 4.09557e-11 2 -5.088981144698507e+01 -5.088981144696918e+01 1.58877e-11 2.82583e-11 3 -6.329422036165655e+01 -6.329422036165911e+01 2.56506e-12 7.10401e-11 ----------------------------------------------------------------------------------------------------- 8 Ge 1 6.120909559445440e+01 6.120909559445413e+01 2.70006e-13 7.37103e-10 * 2 -7.520233409391301e+01 -7.520233409390600e+01 7.00595e-12 1.00712e-10 3 -1.215523129441619e+02 -1.215523129440976e+02 6.43183e-11 5.20130e-09 * ----------------------------------------------------------------------------------------------------- 9 Ge 1 -9.077602575722272e+00 -9.077602575716305e+00 5.96678e-12 6.94449e-11 2 -1.205102873640435e+01 -1.205102873638693e+01 1.74190e-11 2.19007e-11 3 -1.276437828407349e+01 -1.276437828406845e+01 5.03242e-12 3.49640e-11 ----------------------------------------------------------------------------------------------------- 10 Ge 1 -1.393942573279199e+02 -1.393942573278855e+02 3.43618e-11 6.33236e-11 2 1.513465305010934e+02 1.513465305010725e+02 2.08615e-11 1.89544e-10 3 6.712355076467656e+00 6.712355076472034e+00 4.37783e-12 5.55849e-11 ----------------------------------------------------------------------------------------------------- 11 Ge 1 6.338466059518653e+01 6.338466059519406e+01 7.52465e-12 3.66853e-11 2 9.039694133390893e+01 9.039694133390121e+01 7.71649e-12 7.35838e-11 3 -7.853878064135579e-01 -7.853878064025576e-01 1.10003e-11 4.68222e-11 ----------------------------------------------------------------------------------------------------- 12 Ge 1 4.090838223636966e+00 4.090838223635215e+00 1.75149e-12 3.22569e-11 2 2.197227244316194e+01 2.197227244315706e+01 4.88853e-12 1.56227e-10 3 -1.348119605442952e+01 -1.348119605442952e+01 5.32907e-15 1.24381e-10 ----------------------------------------------------------------------------------------------------- 13 Ge 1 1.491278690443275e+02 1.491278690443511e+02 2.36469e-11 9.44738e-11 2 -1.555803031191683e+02 -1.555803031191112e+02 5.71561e-11 6.04814e-11 3 -3.912949083237064e+00 -3.912949083246028e+00 8.96438e-12 6.29479e-11 ----------------------------------------------------------------------------------------------------- 14 Ge 1 9.416955049317632e+00 9.416955049317071e+00 5.61329e-13 1.26565e-10 2 3.174113217972789e+01 3.174113217973726e+01 9.36851e-12 1.59915e-10 3 -3.216082960134164e+01 -3.216082960134639e+01 4.74643e-12 7.49054e-11 ----------------------------------------------------------------------------------------------------- 15 Ge 1 4.511180267963059e+00 4.511180267952719e+00 1.03402e-11 1.63336e-11 2 1.057783587275847e+01 1.057783587273528e+01 2.31957e-11 1.25691e-10 3 7.099149719610789e+01 7.099149719609508e+01 1.28040e-11 1.83746e-11 ----------------------------------------------------------------------------------------------------- 16 Ge 1 -3.107900787279580e+01 -3.107900787280030e+01 4.49418e-12 1.43743e-11 2 6.214603123052648e+00 6.214603123055280e+00 2.63167e-12 3.01787e-10 3 6.286574586192458e+00 6.286574586195262e+00 2.80398e-12 3.46033e-10 ----------------------------------------------------------------------------------------------------- 17 Ge 1 -6.913763477325701e+01 -6.913763477324709e+01 9.91918e-12 2.85780e-11 2 -6.380955297737093e+01 -6.380955297736940e+01 1.52767e-12 3.65787e-11 3 -3.816960958014275e+01 -3.816960958013997e+01 2.77822e-12 8.04832e-11 ----------------------------------------------------------------------------------------------------- 18 Ge 1 5.380210326961991e+01 5.380210326960380e+01 1.61080e-11 3.26423e-11 2 5.698684665860397e+01 5.698684665859793e+01 6.03251e-12 7.81242e-11 3 1.205254829988041e+02 1.205254829988119e+02 7.83018e-12 7.52976e-10 * ----------------------------------------------------------------------------------------------------- 19 Ge 1 -2.391432911682347e+02 -2.391432911682234e+02 1.13403e-11 1.82212e-10 2 -3.406076742382349e+01 -3.406076742382054e+01 2.95586e-12 1.95143e-09 * 3 2.898055884504792e+02 2.898055884503886e+02 9.06084e-11 4.44231e-10 * ----------------------------------------------------------------------------------------------------- 20 Ge 1 2.954644867767451e+00 2.954644867765450e+00 2.00107e-12 4.73022e-11 2 2.387622182531431e+01 2.387622182530355e+01 1.07612e-11 1.34222e-11 3 1.781122795247412e+01 1.781122795246930e+01 4.81393e-12 1.68860e-11 ----------------------------------------------------------------------------------------------------- 21 Ge 1 2.530954441269275e+02 2.530954441269153e+02 1.21645e-11 7.98082e-11 2 6.640036072901355e+00 6.640036072891192e+00 1.01625e-11 4.99210e-11 3 -2.745211430736631e+02 -2.745211430736727e+02 9.60654e-12 1.85025e-10 ----------------------------------------------------------------------------------------------------- 22 Ge 1 2.519152524987069e+01 2.519152524986189e+01 8.80718e-12 1.70253e-10 2 8.164627488978763e+01 8.164627488980739e+01 1.97531e-11 5.76108e-11 3 2.773656762589860e+01 2.773656762589234e+01 6.26699e-12 3.57083e-11 ----------------------------------------------------------------------------------------------------- 23 Ge 1 4.198154485459037e+01 4.198154485457016e+01 2.02078e-11 1.20366e-11 2 -6.306861372377464e+01 -6.306861372379188e+01 1.72449e-11 3.27418e-11 3 4.158706753134033e+01 4.158706753139310e+01 5.27649e-11 3.68416e-11 ----------------------------------------------------------------------------------------------------- 24 Ge 1 -8.881603321225465e+01 -8.881603321225823e+01 3.58114e-12 4.86295e-11 2 8.768162169296318e+00 8.768162169302792e+00 6.47482e-12 4.23590e-11 3 1.066280579576305e+01 1.066280579577329e+01 1.02336e-11 2.83347e-11 ----------------------------------------------------------------------------------------------------- 25 Ge 1 -4.573480517296039e+01 -4.573480517296328e+01 2.88480e-12 7.56160e-11 2 -9.166141623727809e+01 -9.166141623728178e+01 3.69482e-12 1.73728e-10 3 -5.922843635127019e+01 -5.922843635127082e+01 6.25278e-13 6.20446e-11 ----------------------------------------------------------------------------------------------------- 26 Ge 1 3.576000918258747e+01 3.576000918258263e+01 4.83880e-12 1.08756e-10 2 7.436632997380457e+01 7.436632997380723e+01 2.65743e-12 5.95008e-11 3 -1.649397620859331e+02 -1.649397620859394e+02 6.36646e-12 8.88463e-11 ----------------------------------------------------------------------------------------------------- 27 Ge 1 5.681755460531213e+01 5.681755460530547e+01 6.65779e-12 3.86251e-11 2 -1.061580021579042e+02 -1.061580021578991e+02 5.14433e-12 1.32431e-10 3 7.838396933044163e+01 7.838396933043312e+01 8.51230e-12 5.46734e-10 * ----------------------------------------------------------------------------------------------------- 28 Ge 1 -9.895267514859768e+01 -9.895267514859970e+01 2.01794e-12 6.76579e-11 2 7.487326585077273e+01 7.487326585076828e+01 4.44800e-12 1.85082e-10 3 9.585870061953406e+01 9.585870061952419e+01 9.87654e-12 7.00979e-10 * ----------------------------------------------------------------------------------------------------- 29 Ge 1 3.358299947221157e-01 3.358299947207123e-01 1.40343e-12 1.43607e-11 2 9.671344873240670e+01 9.671344873241185e+01 5.14433e-12 3.22231e-10 3 7.205474476547032e+01 7.205474476546070e+01 9.62075e-12 8.01776e-11 ----------------------------------------------------------------------------------------------------- 30 Ge 1 3.325661930503641e+01 3.325661930506152e+01 2.51106e-11 4.26539e-11 2 -4.836665348823875e+00 -4.836665348838636e+00 1.47615e-11 3.20551e-10 3 -1.859484202681093e+01 -1.859484202680813e+01 2.79954e-12 1.36559e-10 ----------------------------------------------------------------------------------------------------- 31 Ge 1 3.410901995055583e+01 3.410901995054240e+01 1.34293e-11 5.08393e-11 2 3.241383058361836e+01 3.241383058361443e+01 3.92220e-12 1.62359e-11 3 -3.602361222098280e+00 -3.602361222095110e+00 3.17035e-12 3.24381e-11 ----------------------------------------------------------------------------------------------------- 32 Ge 1 4.136189809382218e+01 4.136189809381966e+01 2.51532e-12 3.40634e-11 2 -1.591699716092519e+00 -1.591699716090829e+00 1.68998e-12 8.24829e-12 3 7.511751134512734e+01 7.511751134513113e+01 3.79430e-12 3.62945e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 11, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.40062e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = H | a0 = 0.852662086487 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.086631623801148e+03 -1.086631623962005e+03 1.60857e-07 9.52807e-07 2 1.290893503957470e+02 1.290893504097812e+02 1.40342e-08 4.63678e-08 3 -2.114163098316263e+03 -2.114163098233070e+03 8.31928e-08 4.05033e-07 ----------------------------------------------------------------------------------------------------- 2 H 1 -2.450945384206224e+06 -2.450945384206551e+06 3.26429e-07 3.39421e-06 2 2.633800419519992e+05 2.633800419517658e+05 2.33413e-07 9.56294e-07 3 -5.959081744907126e+05 -5.959081744914622e+05 7.49598e-07 4.42681e-06 ----------------------------------------------------------------------------------------------------- 3 H 1 5.329116355413713e+04 5.329116355431695e+04 1.79825e-07 1.84128e-06 2 -8.685843564340961e+04 -8.685843564350621e+04 9.65956e-08 2.47920e-06 3 -4.661555354880186e+04 -4.661555354876822e+04 3.36368e-08 2.14481e-07 ----------------------------------------------------------------------------------------------------- 4 H 1 -5.213114123786124e+04 -5.213114123796712e+04 1.05872e-07 1.23512e-06 2 8.683526100850168e+04 8.683526100853056e+04 2.88856e-08 1.21881e-06 3 4.874435120101808e+04 4.874435120091437e+04 1.03711e-07 3.70026e-07 ----------------------------------------------------------------------------------------------------- 5 H 1 -4.820807039419264e+05 -4.820807039416254e+05 3.00992e-07 2.27347e-06 2 -1.014059728391732e+06 -1.014059728391550e+06 1.81375e-07 8.51927e-07 3 2.642777456978211e+05 2.642777456979014e+05 8.02684e-08 1.13330e-06 ----------------------------------------------------------------------------------------------------- 6 H 1 4.820149506902056e+05 4.820149506902015e+05 4.07454e-09 1.82673e-06 2 1.014072920443265e+06 1.014072920443110e+06 1.55764e-07 4.40888e-06 3 -2.643113298598717e+05 -2.643113298600971e+05 2.25496e-07 2.60619e-06 ----------------------------------------------------------------------------------------------------- 7 H 1 -1.496655723428088e+01 -1.496655724630469e+01 1.20238e-08 2.18589e-07 2 4.378099096894442e+01 4.378099106494016e+01 9.59957e-08 5.69166e-07 3 1.115525246661730e+02 1.115525247272911e+02 6.11181e-08 1.30137e-07 ----------------------------------------------------------------------------------------------------- 8 H 1 2.474666330847063e+06 2.474666330847132e+06 6.93835e-08 1.00117e-06 2 -5.290710207643326e+05 -5.290710207643448e+05 1.22236e-08 4.15719e-06 3 4.236599115963048e+05 4.236599115964641e+05 1.59314e-07 3.12168e-07 ----------------------------------------------------------------------------------------------------- 9 H 1 -9.676184473270850e+06 -9.676184473271100e+06 2.49594e-07 1.08406e-06 2 -8.938470940017963e+06 -8.938470940018149e+06 1.86265e-07 6.91041e-07 3 1.584978890625957e+06 1.584978890627325e+06 1.36788e-06 5.17373e-06 ----------------------------------------------------------------------------------------------------- 10 H 1 8.846164699027563e+06 8.846164699027395e+06 1.67638e-07 1.14422e-05 2 -4.386192396990367e+06 -4.386192396991063e+06 6.95698e-07 8.80472e-06 3 -2.544625744568248e+07 -2.544625744568036e+07 2.11224e-06 1.58362e-05 * ----------------------------------------------------------------------------------------------------- 11 H 1 7.562422648276151e+05 7.562422648276997e+05 8.46339e-08 2.39641e-06 2 1.343968714935205e+07 1.343968714935208e+07 2.79397e-08 4.77396e-06 3 2.386537105284435e+07 2.386537105284647e+07 2.12342e-06 1.34040e-04 * ----------------------------------------------------------------------------------------------------- 12 H 1 -1.651755899288132e+03 -1.651755899264715e+03 2.34177e-08 3.89944e-07 2 1.455685145110335e+03 1.455685145117494e+03 7.15954e-09 1.40179e-06 3 -1.669443625342229e+02 -1.669443624386797e+02 9.55431e-08 1.39968e-06 ----------------------------------------------------------------------------------------------------- 13 H 1 5.177734680107841e+04 5.177734680072127e+04 3.57140e-07 2.08758e-06 2 1.491033700008838e+05 1.491033700005640e+05 3.19793e-07 3.57596e-06 3 1.684326882625415e+05 1.684326882626158e+05 7.43312e-08 3.04979e-07 ----------------------------------------------------------------------------------------------------- 14 H 1 1.440817982388940e+03 1.440817982330779e+03 5.81608e-08 1.73585e-06 2 -1.107735265623801e+03 -1.107735265676797e+03 5.29960e-08 6.17110e-07 3 -1.100074689784281e+03 -1.100074689892944e+03 1.08663e-07 1.88192e-07 ----------------------------------------------------------------------------------------------------- 15 H 1 3.151443557758617e+04 3.151443557777599e+04 1.89822e-07 1.47276e-06 2 -9.674380584347471e+04 -9.674380584348425e+04 9.54606e-09 8.73173e-07 3 -1.098453122480860e+05 -1.098453122480456e+05 4.04252e-08 1.70530e-06 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.463204132284172e+03 -1.463204132364870e+03 8.06972e-08 9.08595e-07 2 1.030860057415976e+03 1.030860057386589e+03 2.93867e-08 2.99927e-07 3 1.151177757184916e+03 1.151177757064595e+03 1.20321e-07 5.40088e-07 ----------------------------------------------------------------------------------------------------- 17 H 1 6.498378647946019e+04 6.498378647997291e+04 5.12722e-07 4.14015e-06 2 7.923048932122178e+03 7.923048932311111e+03 1.88933e-07 6.51456e-07 3 -5.408365775323338e+04 -5.408365775354446e+04 3.11084e-07 9.59677e-07 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.436197209268098e+04 -1.436197209256185e+04 1.19126e-07 2.36911e-06 2 2.415188507476231e+04 2.415188507442249e+04 3.39820e-07 7.55568e-07 3 -4.047236472727409e+03 -4.047236472636140e+03 9.12692e-08 7.66029e-07 ----------------------------------------------------------------------------------------------------- 19 H 1 3.596103462217789e+03 3.596103462256096e+03 3.83061e-08 4.26771e-07 2 -6.055442490154980e+03 -6.055442490110650e+03 4.43297e-08 8.73355e-07 3 3.358916021863433e+03 3.358916021968697e+03 1.05264e-07 1.28831e-06 ----------------------------------------------------------------------------------------------------- 20 H 1 -6.853917050935153e+04 -6.853917050987385e+04 5.22312e-07 2.38318e-06 2 -1.799373885338792e+03 -1.799373885524774e+03 1.85982e-07 1.01444e-06 3 5.067265990736170e+04 5.067265990747981e+04 1.18103e-07 3.80583e-06 ----------------------------------------------------------------------------------------------------- 21 H 1 1.436019544471492e+04 1.436019544424656e+04 4.68362e-07 5.81651e-07 2 -2.411308831891043e+04 -2.411308831879537e+04 1.15058e-07 2.61625e-06 3 3.995572476328852e+03 3.995572476309405e+03 1.94468e-08 1.39395e-06 ----------------------------------------------------------------------------------------------------- 22 H 1 1.103468389298134e+05 1.103468389296766e+05 1.36788e-07 4.03258e-06 2 -6.787473758679518e+04 -6.787473758703865e+04 2.43468e-07 1.89616e-06 3 -6.705216121631046e+04 -6.705216121599585e+04 3.14612e-07 1.16983e-06 ----------------------------------------------------------------------------------------------------- 23 H 1 1.397015029801196e+03 1.397015029719464e+03 8.17322e-08 1.21195e-06 2 -2.762469642297823e+03 -2.762469642302781e+03 4.95811e-09 9.36030e-06 3 1.694808437177909e+03 1.694808437748866e+03 5.70956e-07 1.41361e-06 ----------------------------------------------------------------------------------------------------- 24 H 1 -1.715738089474569e+05 -1.715738089470343e+05 4.22588e-07 6.65983e-07 2 -2.412629202339532e+05 -2.412629202335233e+05 4.29893e-07 6.63308e-06 3 -1.155130551475935e+05 -1.155130551476379e+05 4.44124e-08 3.60809e-06 ----------------------------------------------------------------------------------------------------- 25 H 1 -2.188349082911761e+04 -2.188349082892730e+04 1.90317e-07 1.71554e-05 * 2 -1.011064729239288e+04 -1.011064729228100e+04 1.11884e-07 7.46390e-07 3 -1.445560593406563e+04 -1.445560593434355e+04 2.77916e-07 7.69363e-07 ----------------------------------------------------------------------------------------------------- 26 H 1 1.152610645339491e+05 1.152610645339772e+05 2.81143e-08 2.43235e-07 2 -1.837996781053597e+05 -1.837996781053987e+05 3.89700e-08 1.34276e-06 3 -3.202726918898117e+05 -3.202726918892871e+05 5.24567e-07 1.37690e-05 * ----------------------------------------------------------------------------------------------------- 27 H 1 -3.808121351560388e+06 -3.808121351561532e+06 1.14460e-06 3.09013e-06 2 -1.839755832137719e+06 -1.839755832138477e+06 7.58097e-07 5.32437e-06 3 4.343782537589740e+06 4.343782537590402e+06 6.62170e-07 7.49715e-06 ----------------------------------------------------------------------------------------------------- 28 H 1 -9.839587578228406e+04 -9.839587578214418e+04 1.39873e-07 1.00452e-06 2 1.991709158145847e+05 1.991709158141235e+05 4.61150e-07 1.46747e-06 3 3.332004375350194e+05 3.332004375350130e+05 6.40284e-09 1.58261e-06 ----------------------------------------------------------------------------------------------------- 29 H 1 3.808241006176934e+06 3.808241006176768e+06 1.65775e-07 1.35973e-06 2 1.830856591627205e+06 1.830856591627284e+06 7.89296e-08 7.80029e-06 3 -4.347478047760870e+06 -4.347478047760645e+06 2.25380e-07 4.67710e-06 ----------------------------------------------------------------------------------------------------- 30 H 1 -3.162360326307675e+04 -3.162360326280665e+04 2.70105e-07 1.55072e-06 2 9.676438620745153e+04 9.676438620776648e+04 3.14947e-07 5.71195e-06 3 1.097927742166600e+05 1.097927742160901e+05 5.69897e-07 1.94524e-06 ----------------------------------------------------------------------------------------------------- 31 H 1 6.185410891249760e+04 6.185410891281920e+04 3.21597e-07 9.65070e-06 2 3.104793294320341e+05 3.104793294322822e+05 2.48081e-07 4.55003e-06 3 1.819954656392171e+05 1.819954656391004e+05 1.16677e-07 1.47813e-06 ----------------------------------------------------------------------------------------------------- 32 H 1 2.905405576803299e+03 2.905405576763117e+03 4.01828e-08 8.70662e-07 2 4.953937221078782e+03 4.953937221279735e+03 2.00953e-07 1.83248e-06 3 4.000911821979183e+03 4.000911822076001e+03 9.68175e-08 8.93382e-07 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 7, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.19264e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = He | a0 = 0.770146369934 | (Configuration in file "config-He.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 1.716000574343112e+07 1.716000574342314e+07 7.97957e-06 1.18688e-05 2 -2.579691418584249e+07 -2.579691418584259e+07 9.68575e-08 4.34291e-03 * 3 -4.800651897525926e+05 -4.800651897479050e+05 4.68764e-06 1.42263e-05 ----------------------------------------------------------------------------------------------------- 2 He 1 1.064046441117330e+06 1.064046441118434e+06 1.10385e-06 1.05353e-04 2 -3.317746720454593e+06 -3.317746720453745e+06 8.47969e-07 4.77131e-05 3 6.516541058424270e+05 6.516541058441331e+05 1.70607e-06 5.34867e-05 ----------------------------------------------------------------------------------------------------- 3 He 1 1.168400769822286e+02 1.168400770564123e+02 7.41837e-08 6.06177e-07 2 -6.598447601128470e+01 -6.598447565605582e+01 3.55229e-07 4.12435e-06 3 -2.835530262591958e+01 -2.835530286473527e+01 2.38816e-07 2.96410e-06 ----------------------------------------------------------------------------------------------------- 4 He 1 -1.079135572130816e+04 -1.079135572135804e+04 4.98803e-08 9.69924e-06 2 5.377965024128044e+03 5.377965024277300e+03 1.49256e-07 1.09614e-05 3 -1.131071576756623e+04 -1.131071576685149e+04 7.14737e-07 3.67346e-05 ----------------------------------------------------------------------------------------------------- 5 He 1 2.753993798615552e+05 2.753993798633201e+05 1.76486e-06 1.53341e-05 2 -2.096238619256189e+05 -2.096238619252633e+05 3.55591e-07 9.12647e-06 3 -6.580183058237893e+04 -6.580183058373668e+04 1.35775e-06 8.71881e-06 ----------------------------------------------------------------------------------------------------- 6 He 1 -1.154359104956138e+05 -1.154359104943644e+05 1.24941e-06 1.66578e-05 2 1.815846324819941e+05 1.815846324821204e+05 1.26369e-07 1.56418e-05 3 -3.090252888961289e+05 -3.090252888954417e+05 6.87258e-07 1.24924e-05 ----------------------------------------------------------------------------------------------------- 7 He 1 -2.823529257355316e+07 -2.823529257355853e+07 5.36814e-06 4.77657e-05 2 3.115963947464209e+07 3.115963947464173e+07 3.68804e-07 1.19209e-05 3 2.396259212782815e+07 2.396259212782730e+07 8.45641e-07 1.23210e-04 ----------------------------------------------------------------------------------------------------- 8 He 1 9.069861725554468e+07 9.069861725554261e+07 2.07126e-06 6.49244e-04 * 2 -6.953629771771736e+07 -6.953629771771888e+07 1.51992e-06 1.77245e-03 * 3 4.417854666979603e+07 4.417854666979657e+07 5.36442e-07 1.12913e-03 * ----------------------------------------------------------------------------------------------------- 9 He 1 -9.384941153041304e+03 -9.384941152291934e+03 7.49369e-07 1.50503e-05 2 -2.063670986991064e+04 -2.063670987033554e+04 4.24901e-07 4.25689e-05 3 -1.448415994249211e+03 -1.448415993752081e+03 4.97130e-07 1.76196e-06 ----------------------------------------------------------------------------------------------------- 10 He 1 6.840490732019012e+00 6.840491491237627e+00 7.59219e-07 2.87128e-06 2 5.624946380134217e+01 5.624946397117582e+01 1.69834e-07 1.55474e-06 3 -4.731541887607113e+01 -4.731541838019408e+01 4.95877e-07 2.74079e-06 ----------------------------------------------------------------------------------------------------- 11 He 1 -1.220646110574515e+05 -1.220646110552420e+05 2.20952e-06 1.66263e-05 2 5.760433181761384e+04 5.760433181827438e+04 6.60533e-07 7.43233e-06 3 2.911021413275810e+04 2.911021413783052e+04 5.07241e-06 6.13084e-06 ----------------------------------------------------------------------------------------------------- 12 He 1 -1.715074934503622e+07 -1.715074934503524e+07 9.72301e-07 2.44826e-05 2 2.581760839309421e+07 2.581760839309596e+07 1.75089e-06 2.31996e-04 * 3 4.815261199461559e+05 4.815261199469181e+05 7.62171e-07 2.36017e-05 ----------------------------------------------------------------------------------------------------- 13 He 1 -1.001229289136231e+06 -1.001229289136697e+06 4.65428e-07 1.25945e-05 2 4.349362930969248e+06 4.349362930975376e+06 6.12810e-06 1.38423e-03 * 3 -1.070909944345375e+06 -1.070909944344827e+06 5.47618e-07 1.53554e-05 ----------------------------------------------------------------------------------------------------- 14 He 1 -1.125619801251318e+06 -1.125619801249410e+06 1.90851e-06 3.60501e-05 2 2.267602834070202e+05 2.267602834065129e+05 5.07338e-07 5.60716e-05 3 -1.918632865468617e+06 -1.918632865468196e+06 4.21191e-07 7.86642e-06 ----------------------------------------------------------------------------------------------------- 15 He 1 2.900968965705699e+07 2.900968965705565e+07 1.34483e-06 6.32402e-04 * 2 -3.189385196140312e+07 -3.189385196140249e+07 6.33299e-07 2.58423e-05 3 -2.455966090604798e+07 -2.455966090604507e+07 2.91690e-06 5.75446e-05 ----------------------------------------------------------------------------------------------------- 16 He 1 -4.981134542498700e+08 -4.981134542498730e+08 2.98023e-06 4.81859e-02 * 2 -5.179844179624708e+08 -5.179844179624721e+08 1.31130e-06 1.42813e-04 3 -1.241361503191664e+07 -1.241361503191370e+07 2.94112e-06 1.70151e-04 ----------------------------------------------------------------------------------------------------- 17 He 1 8.932339003718596e+03 8.932339004419411e+03 7.00815e-07 5.08444e-06 2 -7.800674747326302e+03 -7.800674747531657e+03 2.05355e-07 2.25528e-05 3 -1.088595108642858e+03 -1.088595108792036e+03 1.49178e-07 5.75333e-06 ----------------------------------------------------------------------------------------------------- 18 He 1 2.389651248161629e+06 2.389651248148310e+06 1.33184e-05 1.34288e-04 2 8.601543518989795e+07 8.601543518988563e+07 1.23233e-05 1.43584e-01 * 3 -1.916954403045256e+07 -1.916954403045679e+07 4.23566e-06 8.79578e-05 ----------------------------------------------------------------------------------------------------- 19 He 1 -2.387804009412345e+06 -2.387804009430149e+06 1.78036e-05 1.74172e-04 2 -8.601302354327378e+07 -8.601302354326551e+07 8.27014e-06 3.70294e-05 3 1.918195042857763e+07 1.918195042856925e+07 8.37818e-06 5.62072e-05 ----------------------------------------------------------------------------------------------------- 20 He 1 -1.620454638891615e+05 -1.620454638856942e+05 3.46737e-06 1.20626e-05 2 1.040109622385368e+05 1.040109622384667e+05 7.00384e-08 3.74886e-05 3 3.988288008860535e+05 3.988288008871319e+05 1.07841e-06 4.12691e-05 ----------------------------------------------------------------------------------------------------- 21 He 1 4.976328292822996e+03 4.976328293662082e+03 8.39086e-07 2.52967e-05 2 -1.062763831686493e+04 -1.062763831850254e+04 1.63761e-06 1.75995e-05 3 4.093560363660586e+03 4.093560364174214e+03 5.13628e-07 1.11006e-05 ----------------------------------------------------------------------------------------------------- 22 He 1 6.562827165259814e+05 6.562827165180919e+05 7.88958e-06 2.58787e-05 2 3.152121581091920e+05 3.152121581094094e+05 2.17347e-07 3.66754e-05 3 2.685402850803521e+06 2.685402850798772e+06 4.74835e-06 6.52359e-05 ----------------------------------------------------------------------------------------------------- 23 He 1 4.901708799957241e+01 4.901708733255765e+01 6.67015e-07 3.83773e-06 2 2.044091675258188e+01 2.044091593704257e+01 8.15539e-07 9.95374e-06 3 6.174407672081617e+01 6.174407871944931e+01 1.99863e-06 3.14431e-06 ----------------------------------------------------------------------------------------------------- 24 He 1 -9.110464425801115e+07 -9.110464425801712e+07 5.97537e-06 1.00136e-05 2 6.866667263136090e+07 6.866667263136311e+07 2.20537e-06 5.31077e-05 3 -4.358645067290664e+07 -4.358645067290806e+07 1.41561e-06 3.10540e-05 ----------------------------------------------------------------------------------------------------- 25 He 1 -1.930591932173958e+02 -1.930591926408339e+02 5.76562e-07 9.64336e-07 2 3.731066310125345e+02 3.731066303515848e+02 6.60950e-07 3.31397e-05 3 -6.523973734173746e+02 -6.523973748695657e+02 1.45219e-06 1.43254e-05 ----------------------------------------------------------------------------------------------------- 26 He 1 2.339399019342628e+03 2.339399019593533e+03 2.50905e-07 9.51012e-06 2 -3.795474681470389e+02 -3.795474684102943e+02 2.63255e-07 3.56840e-05 3 -3.069732850524519e+03 -3.069732850981819e+03 4.57300e-07 1.45054e-05 ----------------------------------------------------------------------------------------------------- 27 He 1 1.615942359820901e+05 1.615942359835124e+05 1.42228e-06 9.39483e-06 2 -1.037442696349859e+05 -1.037442696350246e+05 3.86790e-08 3.53020e-05 3 -3.986967101850234e+05 -3.986967101843894e+05 6.33998e-07 8.03009e-05 ----------------------------------------------------------------------------------------------------- 28 He 1 4.513936440678884e+01 4.513936328470794e+01 1.12208e-06 1.19731e-05 2 -4.190310623676783e+02 -4.190310635753762e+02 1.20770e-06 2.21290e-06 3 6.734953511565344e+02 6.734953524957888e+02 1.33925e-06 3.47987e-06 ----------------------------------------------------------------------------------------------------- 29 He 1 -4.347313731410741e+03 -4.347313731625844e+03 2.15104e-07 2.18657e-06 2 1.091438306969776e+04 1.091438306978583e+04 8.80718e-08 6.77069e-06 3 -1.093911321685980e+03 -1.093911321169059e+03 5.16921e-07 5.59431e-06 ----------------------------------------------------------------------------------------------------- 30 He 1 4.981134841836274e+08 4.981134841836387e+08 1.12653e-05 4.81923e-02 * 2 5.179845217378299e+08 5.179845217378303e+08 3.57628e-07 2.09689e-04 * 3 1.241361685336121e+07 1.241361685336065e+07 5.53206e-07 2.16630e-03 * ----------------------------------------------------------------------------------------------------- 31 He 1 8.909149542662338e-02 8.909093189381737e-02 5.63533e-07 1.50156e-06 2 1.353994508005175e-02 1.353981288353150e-02 1.32197e-07 1.51078e-06 3 -8.726905647017896e-03 -8.726829937645744e-03 7.57094e-08 1.57391e-06 ----------------------------------------------------------------------------------------------------- 32 He 1 -2.180672224761629e+03 -2.180672225330369e+03 5.68740e-07 1.08207e-05 2 3.949241692062428e+02 3.949241704341806e+02 1.22794e-06 6.04494e-06 3 3.084947452952160e+03 3.084947454265553e+03 1.31339e-06 1.84309e-05 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = --------------------------------- = 9.76349e-06 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Hf | a0 = 4.81342315674 | (Configuration in file "config-Hf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hf 1 -6.602893914428842e+00 -6.602893914419316e+00 9.52571e-12 9.55547e-11 2 -2.244417351295752e+01 -2.244417351295683e+01 6.89226e-13 1.93698e-10 3 -2.475546487541259e+01 -2.475546487541664e+01 4.05009e-12 1.67354e-10 ----------------------------------------------------------------------------------------------------- 2 Hf 1 -5.948600240261888e+00 -5.948600240263294e+00 1.40599e-12 1.21450e-10 2 1.375190168175882e+01 1.375190168176663e+01 7.81242e-12 1.43512e-10 3 -6.433212291379873e+00 -6.433212291390510e+00 1.06368e-11 2.76952e-11 ----------------------------------------------------------------------------------------------------- 3 Hf 1 -1.861120041779737e+01 -1.861120041778404e+01 1.33333e-11 1.01927e-11 2 -2.515801963082312e+01 -2.515801963078826e+01 3.48628e-11 1.57339e-10 3 2.054468089651570e+01 2.054468089651844e+01 2.74625e-12 4.72440e-11 ----------------------------------------------------------------------------------------------------- 4 Hf 1 -1.846752292291564e+00 -1.846752292297311e+00 5.74762e-12 5.52194e-11 2 3.535181626469757e+01 3.535181626468668e+01 1.08855e-11 9.70815e-11 3 2.152702805295448e+01 2.152702805290414e+01 5.03455e-11 8.29878e-11 ----------------------------------------------------------------------------------------------------- 5 Hf 1 6.035816498124783e-01 6.035816497926692e-01 1.98092e-11 3.40715e-11 2 -2.733226521743744e+01 -2.733226521745394e+01 1.65059e-11 2.96119e-11 3 -4.605555938615795e+01 -4.605555938616412e+01 6.17462e-12 1.87121e-10 ----------------------------------------------------------------------------------------------------- 6 Hf 1 3.164958359778311e+00 3.164958359739853e+00 3.84581e-11 3.08678e-11 2 -2.598660369446498e+01 -2.598660369445252e+01 1.24629e-11 8.89315e-11 3 -2.223655133364327e+01 -2.223655133365591e+01 1.26370e-11 4.71125e-11 ----------------------------------------------------------------------------------------------------- 7 Hf 1 2.008999233854864e+01 2.008999233850816e+01 4.04761e-11 1.28498e-10 2 -1.725533895608377e+01 -1.725533895609647e+01 1.26974e-11 1.36321e-10 3 1.633019010733533e+00 1.633019010728329e+00 5.20428e-12 6.85596e-11 ----------------------------------------------------------------------------------------------------- 8 Hf 1 9.054766659523612e+00 9.054766659517464e+00 6.14797e-12 6.19433e-11 2 5.637800043858718e+01 5.637800043859109e+01 3.90799e-12 4.58584e-11 3 3.236208256328378e+01 3.236208256329786e+01 1.40759e-11 2.07962e-10 ----------------------------------------------------------------------------------------------------- 9 Hf 1 -1.110422017176607e+01 -1.110422017176949e+01 3.42659e-12 1.62963e-11 2 -2.468947387080421e+01 -2.468947387081505e+01 1.08358e-11 8.54428e-11 3 -5.673752492941181e+00 -5.673752492945360e+00 4.17977e-12 8.82103e-11 ----------------------------------------------------------------------------------------------------- 10 Hf 1 -1.902836110230529e+01 -1.902836110230798e+01 2.68585e-12 5.90603e-11 2 3.317762563920898e+01 3.317762563920126e+01 7.71649e-12 1.36424e-11 3 -2.101155373653085e+01 -2.101155373652860e+01 2.24532e-12 1.39703e-10 ----------------------------------------------------------------------------------------------------- 11 Hf 1 -9.994634353154032e+00 -9.994634353135146e+00 1.88862e-11 2.88978e-11 2 -3.315858541358106e+01 -3.315858541356373e+01 1.73230e-11 3.15552e-11 3 -1.393403142050352e+01 -1.393403142048028e+01 2.32419e-11 4.69065e-11 ----------------------------------------------------------------------------------------------------- 12 Hf 1 -6.224068892842007e+00 -6.224068892843071e+00 1.06404e-12 1.74261e-11 2 1.487980397237572e+01 1.487980397235683e+01 1.88933e-11 9.20544e-11 3 7.303962040319321e+00 7.303962040319120e+00 2.00728e-13 6.92433e-11 ----------------------------------------------------------------------------------------------------- 13 Hf 1 1.483083989793379e+01 1.483083989792290e+01 1.08944e-11 1.27406e-10 2 -3.367785262037012e+01 -3.367785262036780e+01 2.31637e-12 2.37819e-11 3 -1.147267758699605e+01 -1.147267758702878e+01 3.27347e-11 1.30566e-10 ----------------------------------------------------------------------------------------------------- 14 Hf 1 1.110052144838735e+01 1.110052144839209e+01 4.74287e-12 4.96279e-11 2 1.342638911215146e+01 1.342638911214379e+01 7.67031e-12 4.63720e-10 * 3 -1.388141982765115e+01 -1.388141982763422e+01 1.69269e-11 1.12021e-10 ----------------------------------------------------------------------------------------------------- 15 Hf 1 1.116757174967863e+00 1.116757174966533e+00 1.32938e-12 4.95854e-11 2 1.173368174775714e+01 1.173368174775353e+01 3.61133e-12 7.87068e-11 3 3.850344879701507e+01 3.850344879701823e+01 3.16192e-12 2.56719e-11 ----------------------------------------------------------------------------------------------------- 16 Hf 1 1.178576578199163e+01 1.178576578199073e+01 9.00613e-13 1.17168e-11 2 1.024832817503177e+01 1.024832817501753e+01 1.42428e-11 6.47287e-11 3 2.990604188908573e+01 2.990604188908835e+01 2.61835e-12 1.39444e-10 ----------------------------------------------------------------------------------------------------- 17 Hf 1 -2.235356306742462e+01 -2.235356306742418e+01 4.40536e-13 6.93348e-11 2 -2.619299446131723e+01 -2.619299446132394e+01 6.70397e-12 1.12738e-10 3 -1.155773246348691e+01 -1.155773246350680e+01 1.98952e-11 6.32992e-09 * ----------------------------------------------------------------------------------------------------- 18 Hf 1 2.028004663194862e+01 2.028004663193522e+01 1.34008e-11 5.08926e-11 2 2.337585543755607e+01 2.337585543756541e+01 9.34008e-12 6.11529e-11 3 -1.900793367765290e+01 -1.900793367764755e+01 5.35394e-12 3.54312e-11 ----------------------------------------------------------------------------------------------------- 19 Hf 1 8.212217776098548e+00 8.212217776094670e+00 3.87779e-12 2.13122e-10 2 -2.513893020841718e+00 -2.513893020836083e+00 5.63505e-12 4.64624e-11 3 9.677304729822012e+00 9.677304729836493e+00 1.44809e-11 6.81943e-11 ----------------------------------------------------------------------------------------------------- 20 Hf 1 -3.729282582414344e+00 -3.729282582371889e+00 4.24549e-11 5.97451e-11 2 1.121823119714450e+01 1.121823119710726e+01 3.72395e-11 1.16243e-10 3 6.397317578719759e+00 6.397317578721036e+00 1.27631e-12 5.56604e-11 ----------------------------------------------------------------------------------------------------- 21 Hf 1 -1.388276571083488e+01 -1.388276571083153e+01 3.35021e-12 4.02958e-10 2 -5.637525124038876e+01 -5.637525124037182e+01 1.69393e-11 1.34854e-10 3 -5.015924050615143e+01 -5.015924050613850e+01 1.29319e-11 9.11200e-11 ----------------------------------------------------------------------------------------------------- 22 Hf 1 1.137967920246286e+01 1.137967920243703e+01 2.58336e-11 1.34612e-11 2 3.021028366628623e+01 3.021028366629560e+01 9.36495e-12 7.14309e-11 3 2.531106380633104e+00 2.531106380614427e+00 1.86762e-11 3.88089e-10 ----------------------------------------------------------------------------------------------------- 23 Hf 1 1.729574564127813e+01 1.729574564128858e+01 1.04450e-11 1.42496e-10 2 -1.672390025945453e+01 -1.672390025942145e+01 3.30829e-11 7.38822e-11 3 8.443166481962756e+00 8.443166481961864e+00 8.91731e-13 3.70193e-11 ----------------------------------------------------------------------------------------------------- 24 Hf 1 -1.525550758699612e+01 -1.525550758701888e+01 2.27551e-11 6.58638e-11 2 5.980000181492655e+01 5.980000181491949e+01 7.06279e-12 2.28233e-10 3 5.310580040156569e+01 5.310580040158059e+01 1.49001e-11 1.02190e-10 ----------------------------------------------------------------------------------------------------- 25 Hf 1 -1.129900002357727e+01 -1.129900002358461e+01 7.34701e-12 1.85473e-10 2 -2.517969111144535e+01 -2.517969111144208e+01 3.26850e-12 2.09646e-11 3 -3.547357872557328e+00 -3.547357872542639e+00 1.46891e-11 1.40552e-10 ----------------------------------------------------------------------------------------------------- 26 Hf 1 8.135592664806042e+00 8.135592664782628e+00 2.34142e-11 1.22645e-10 2 4.364211605827354e+01 4.364211605827033e+01 3.20455e-12 5.05409e-11 3 -9.043334288671417e+00 -9.043334288688342e+00 1.69251e-11 2.27727e-10 ----------------------------------------------------------------------------------------------------- 27 Hf 1 -1.512998916880176e+01 -1.512998916877904e+01 2.27267e-11 1.49161e-10 2 -2.673081964810437e+01 -2.673081964807904e+01 2.53237e-11 1.70607e-09 * 3 3.459995438579279e+01 3.459995438578856e+01 4.23483e-12 9.17240e-11 ----------------------------------------------------------------------------------------------------- 28 Hf 1 -8.385261512499225e+00 -8.385261512508926e+00 9.70068e-12 1.17833e-10 2 9.860877076740309e+00 9.860877076727343e+00 1.29656e-11 4.75264e-11 3 1.371807872100037e+01 1.371807872099023e+01 1.01466e-11 1.89242e-10 ----------------------------------------------------------------------------------------------------- 29 Hf 1 2.415807484639866e+01 2.415807484645843e+01 5.97744e-11 8.18901e-11 2 -1.133004294483243e+01 -1.133004294482993e+01 2.49933e-12 7.96021e-11 3 -2.195711129489685e+01 -2.195711129490868e+01 1.18234e-11 4.93507e-11 ----------------------------------------------------------------------------------------------------- 30 Hf 1 1.320992445436571e+01 1.320992445437643e+01 1.07168e-11 1.79353e-10 2 1.811804334893423e+00 1.811804334890184e+00 3.23830e-12 6.43139e-11 3 -2.396844628532928e+01 -2.396844628530835e+01 2.09290e-11 3.39320e-11 ----------------------------------------------------------------------------------------------------- 31 Hf 1 2.169405412976295e+01 2.169405412978064e+01 1.76925e-11 1.85373e-10 2 -2.840116325455239e+01 -2.840116325455070e+01 1.69109e-12 1.36893e-10 3 6.425466160048347e+00 6.425466160010583e+00 3.77645e-11 1.17447e-10 ----------------------------------------------------------------------------------------------------- 32 Hf 1 -2.671641762066988e+01 -2.671641762066610e+01 3.78009e-12 1.26857e-10 2 3.428335224006973e+01 3.428335224002888e+01 4.08491e-11 1.73536e-10 3 1.801692125051013e+01 1.801692125051140e+01 1.26832e-12 2.21760e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.28193e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Hg | a0 = 3.63068675995 | (Configuration in file "config-Hg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hg 1 5.399421869592461e-02 5.399421869596470e-02 4.00929e-14 4.02574e-13 2 9.897920977996148e-02 9.897920977998556e-02 2.40780e-14 1.32006e-13 3 5.557374434993933e-02 5.557374434988584e-02 5.34850e-14 6.90455e-13 ----------------------------------------------------------------------------------------------------- 2 Hg 1 -9.459908375730423e-01 -9.459908375730897e-01 4.74065e-14 4.84501e-13 2 -1.139182976032218e+00 -1.139182976032209e+00 9.10383e-15 2.55174e-12 3 -2.556176248384746e-01 -2.556176248386289e-01 1.54321e-13 4.40370e-13 ----------------------------------------------------------------------------------------------------- 3 Hg 1 5.706687494760836e-01 5.706687494772191e-01 1.13554e-12 8.30891e-13 2 5.244877327598450e-02 5.244877327585282e-02 1.31679e-13 2.58533e-12 3 -2.658635968520675e-01 -2.658635968519143e-01 1.53155e-13 8.15958e-13 ----------------------------------------------------------------------------------------------------- 4 Hg 1 -1.546933814486267e+00 -1.546933814486530e+00 2.63123e-13 9.20819e-13 2 -1.289829469193903e+00 -1.289829469194344e+00 4.40314e-13 1.65090e-12 3 -3.091533878123531e-01 -3.091533878124089e-01 5.57887e-14 1.29169e-12 ----------------------------------------------------------------------------------------------------- 5 Hg 1 -8.885482805060836e-02 -8.885482805052911e-02 7.92560e-14 4.50182e-13 2 -1.103684542387660e-01 -1.103684542387862e-01 2.02338e-14 8.08478e-13 3 -3.970673810050669e-02 -3.970673810032803e-02 1.78663e-13 2.40087e-12 ----------------------------------------------------------------------------------------------------- 6 Hg 1 5.088751619268201e-01 5.088751619267774e-01 4.27436e-14 2.48690e-13 2 -2.716175083813026e-01 -2.716175083812464e-01 5.61773e-14 9.70724e-13 3 -5.045489116423494e-01 -5.045489116425896e-01 2.40252e-13 1.76048e-12 ----------------------------------------------------------------------------------------------------- 7 Hg 1 3.254684745873154e-01 3.254684745874886e-01 1.73250e-13 7.21645e-13 2 -2.184086391255168e-01 -2.184086391256063e-01 8.94840e-14 7.83262e-13 3 3.677334761217083e-02 3.677334761231760e-02 1.46771e-13 1.65707e-12 ----------------------------------------------------------------------------------------------------- 8 Hg 1 -7.963602740943948e-01 -7.963602740946014e-01 2.06613e-13 6.96998e-13 2 -6.808348301405479e-02 -6.808348301409387e-02 3.90799e-14 2.17451e-13 3 6.142527281276392e-01 6.142527281277721e-01 1.32894e-13 3.02203e-13 ----------------------------------------------------------------------------------------------------- 9 Hg 1 -2.845639086626742e-01 -2.845639086623415e-01 3.32734e-13 1.87683e-12 2 1.824638950063524e-01 1.824638950062800e-01 7.23865e-14 5.47312e-13 3 -4.962349302239196e-01 -4.962349302239809e-01 6.12843e-14 1.93506e-12 ----------------------------------------------------------------------------------------------------- 10 Hg 1 -2.216071942321379e-01 -2.216071942321814e-01 4.34930e-14 7.86454e-13 2 9.176044875319185e-02 9.176044875322889e-02 3.70398e-14 2.48496e-13 3 -7.434883634527234e-02 -7.434883634526147e-02 1.08663e-14 2.73589e-12 ----------------------------------------------------------------------------------------------------- 11 Hg 1 8.439330910124930e-01 8.439330910124697e-01 2.33147e-14 1.75970e-13 2 7.765072746389905e-01 7.765072746388315e-01 1.58984e-13 9.51350e-13 3 4.732684337326153e-01 4.732684337325030e-01 1.12244e-13 2.57577e-12 ----------------------------------------------------------------------------------------------------- 12 Hg 1 -1.298278335892380e-01 -1.298278335887521e-01 4.85861e-13 2.48895e-12 2 6.604183451623714e-01 6.604183451624887e-01 1.17240e-13 1.91014e-12 3 -7.343852611762555e-01 -7.343852611758449e-01 4.10560e-13 1.58040e-12 ----------------------------------------------------------------------------------------------------- 13 Hg 1 9.640719615709000e-01 9.640719615710112e-01 1.11133e-13 6.46594e-13 2 1.175934113397575e+00 1.175934113397848e+00 2.73337e-13 1.92379e-12 3 -6.720516038884375e-01 -6.720516038880846e-01 3.52940e-13 3.66152e-13 ----------------------------------------------------------------------------------------------------- 14 Hg 1 -1.222108096266121e-01 -1.222108096266448e-01 3.26822e-14 1.10797e-12 2 4.713413427056646e-01 4.713413427055910e-01 7.36078e-14 1.65246e-12 3 -3.206284053318960e-01 -3.206284053315726e-01 3.23463e-13 1.29907e-12 ----------------------------------------------------------------------------------------------------- 15 Hg 1 2.486159823263851e-01 2.486159823262636e-01 1.21514e-13 2.45609e-13 2 -3.280040314266945e-01 -3.280040314265933e-01 1.01197e-13 2.02538e-12 3 6.560736568842572e-01 6.560736568844064e-01 1.49214e-13 1.91602e-12 ----------------------------------------------------------------------------------------------------- 16 Hg 1 9.281523634804112e-01 9.281523634801424e-01 2.68785e-13 9.06497e-13 2 4.643632646110224e-01 4.643632646110271e-01 4.66294e-15 1.37618e-12 3 -6.180022520371275e-02 -6.180022520370391e-02 8.84015e-15 3.35294e-11 * ----------------------------------------------------------------------------------------------------- 17 Hg 1 -3.331836192058174e-01 -3.331836192056197e-01 1.97731e-13 2.62568e-13 2 4.362566321584182e-02 4.362566321594086e-02 9.90388e-14 9.91603e-13 3 3.260808060351310e-01 3.260808060349136e-01 2.17382e-13 2.99150e-13 ----------------------------------------------------------------------------------------------------- 18 Hg 1 1.045519753119182e+00 1.045519753119173e+00 9.10383e-15 2.52554e-12 2 -5.073189952489073e-01 -5.073189952487049e-01 2.02394e-13 3.23874e-12 3 1.285565056003305e-01 1.285565056016269e-01 1.29638e-12 1.82543e-12 ----------------------------------------------------------------------------------------------------- 19 Hg 1 3.726660308696886e-02 3.726660308664341e-02 3.25455e-13 1.97876e-13 2 9.534311292471810e-02 9.534311292443691e-02 2.81192e-13 1.06982e-12 3 -2.412640264846733e-02 -2.412640264848667e-02 1.93352e-14 2.14599e-12 ----------------------------------------------------------------------------------------------------- 20 Hg 1 -4.720525732024345e-01 -4.720525732029274e-01 4.92828e-13 2.35678e-12 2 -5.751557483196258e-01 -5.751557483196472e-01 2.14273e-14 3.25606e-12 3 5.103024298448308e-01 5.103024298444965e-01 3.34288e-13 2.07268e-12 ----------------------------------------------------------------------------------------------------- 21 Hg 1 -5.324209618564741e-01 -5.324209618564058e-01 6.83897e-14 2.21079e-12 2 7.009740563364891e-03 7.009740564027654e-03 6.62763e-13 3.61783e-12 3 -2.845167450732133e-01 -2.845167450728180e-01 3.95239e-13 9.16212e-13 ----------------------------------------------------------------------------------------------------- 22 Hg 1 9.694803312016347e-01 9.694803312023142e-01 6.79568e-13 1.62892e-12 2 -5.069076652222723e-01 -5.069076652224115e-01 1.39222e-13 2.62801e-12 3 -1.114946559636214e-01 -1.114946559637168e-01 9.54653e-14 8.86319e-13 ----------------------------------------------------------------------------------------------------- 23 Hg 1 3.162356216460288e-01 3.162356216457127e-01 3.16136e-13 1.69154e-12 2 -1.423899932330463e-01 -1.423899932315495e-01 1.49680e-12 2.92458e-12 3 4.489939853745922e-01 4.489939853737625e-01 8.29725e-13 1.44679e-12 ----------------------------------------------------------------------------------------------------- 24 Hg 1 -3.152183935525132e-01 -3.152183935523544e-01 1.58817e-13 1.78135e-13 2 -6.638209899270802e-01 -6.638209899275099e-01 4.29767e-13 3.05167e-12 3 4.400394679961611e-01 4.400394679940738e-01 2.08733e-12 4.33031e-12 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -2.426467060970072e-01 -2.426467060963084e-01 6.98774e-13 6.96887e-13 2 4.700771961746951e-02 4.700771961737920e-02 9.03097e-14 3.80279e-13 3 3.152048261274469e-01 3.152048261273364e-01 1.10523e-13 1.78552e-12 ----------------------------------------------------------------------------------------------------- 26 Hg 1 -3.472252083673643e-01 -3.472252083669295e-01 4.34763e-13 3.20540e-10 * 2 4.467219250281702e-02 4.467219250303999e-02 2.22967e-13 9.53036e-13 3 6.508641113890361e-01 6.508641113898608e-01 8.24674e-13 3.28781e-12 ----------------------------------------------------------------------------------------------------- 27 Hg 1 5.831626953693158e-01 5.831626953692478e-01 6.79456e-14 2.89513e-12 2 2.071555025940473e-01 2.071555025937419e-01 3.05422e-13 2.92069e-12 3 2.385351819617232e-01 2.385351819615781e-01 1.45106e-13 5.67435e-13 ----------------------------------------------------------------------------------------------------- 28 Hg 1 -1.863267909190404e-01 -1.863267909193468e-01 3.06338e-13 3.67439e-12 2 2.182119290203854e-01 2.182119290195819e-01 8.03496e-13 3.11770e-12 3 -2.001573701094798e-02 -2.001573701094803e-02 4.16334e-17 1.37190e-12 ----------------------------------------------------------------------------------------------------- 29 Hg 1 -1.389927156413607e+00 -1.389927156413007e+00 5.99965e-13 5.42899e-13 2 8.978790300987999e-01 8.978790300988182e-01 1.83187e-14 1.99851e-12 3 -1.273244085857069e+00 -1.273244085857127e+00 5.81757e-14 1.20348e-12 ----------------------------------------------------------------------------------------------------- 30 Hg 1 4.479602244278550e-01 4.479602244277091e-01 1.45883e-13 4.87499e-13 2 1.551147742729595e-02 1.551147742746740e-02 1.71443e-13 1.88755e-12 3 -6.423493707210844e-01 -6.423493707212583e-01 1.73861e-13 4.08451e-13 ----------------------------------------------------------------------------------------------------- 31 Hg 1 1.634994997572389e+00 1.634994997573142e+00 7.53397e-13 1.97709e-12 2 -8.352382825938268e-01 -8.352382825939543e-01 1.27454e-13 3.12239e-12 3 8.083285687672688e-01 8.083285687671959e-01 7.28306e-14 2.59137e-12 ----------------------------------------------------------------------------------------------------- 32 Hg 1 -1.523049319570475e+00 -1.523049319569415e+00 1.06004e-12 4.29923e-12 2 1.105693200661363e+00 1.105693200661347e+00 1.53211e-14 1.47438e-12 3 3.872387248865068e-01 3.872387248856388e-01 8.68028e-13 1.12566e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = --------------------------------- = 9.45489e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ho | a0 = 5.28100395203 | (Configuration in file "config-Ho.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ho 1 -7.385624071875602e-03 -7.385624074575274e-03 2.69967e-12 9.39062e-12 2 -2.895261608651770e-01 -2.895261608643376e-01 8.39384e-13 8.29103e-12 3 -8.799902403919527e-02 -8.799902404133250e-02 2.13723e-12 1.97304e-11 ----------------------------------------------------------------------------------------------------- 2 Ho 1 -1.357339050552835e+01 -1.357339050552772e+01 6.34159e-13 7.86216e-11 * 2 1.122695409677059e+01 1.122695409677106e+01 4.72511e-13 1.14948e-11 3 -1.949252030271760e+00 -1.949252030268314e+00 3.44613e-12 3.38019e-12 ----------------------------------------------------------------------------------------------------- 3 Ho 1 4.563299897604725e+00 4.563299897600426e+00 4.29967e-12 1.54214e-11 2 4.738677880214168e-02 4.738677880415059e-02 2.00891e-12 1.09383e-11 3 -5.166990038257116e+00 -5.166990038261218e+00 4.10250e-12 7.04237e-12 ----------------------------------------------------------------------------------------------------- 4 Ho 1 4.868404980105644e-01 4.868404980116370e-01 1.07253e-12 1.04082e-11 2 -4.563589027963562e+00 -4.563589027972091e+00 8.52829e-12 2.61773e-11 3 -2.792768252422988e+00 -2.792768252423071e+00 8.34888e-14 1.21623e-11 ----------------------------------------------------------------------------------------------------- 5 Ho 1 9.417821626983999e+00 9.417821626981121e+00 2.87770e-12 5.25802e-12 2 -1.583205116727651e+01 -1.583205116727605e+01 4.65405e-13 1.34630e-11 3 -4.003431924539436e+00 -4.003431924541089e+00 1.65290e-12 3.22231e-12 ----------------------------------------------------------------------------------------------------- 6 Ho 1 2.335514793578554e+00 2.335514793575626e+00 2.92744e-12 1.09170e-11 2 6.429226335904385e+00 6.429226335904932e+00 5.47118e-13 2.24416e-11 3 -6.975895206487854e+00 -6.975895206485693e+00 2.16094e-12 4.85922e-12 ----------------------------------------------------------------------------------------------------- 7 Ho 1 3.196528025952670e+00 3.196528025954637e+00 1.96643e-12 2.18097e-11 2 -7.931122359159745e+00 -7.931122359159553e+00 1.91847e-13 7.08322e-12 3 6.339196308879876e+00 6.339196308877484e+00 2.39186e-12 1.06812e-11 ----------------------------------------------------------------------------------------------------- 8 Ho 1 4.252738170081962e-01 4.252738170057978e-01 2.39836e-12 9.85129e-12 2 7.688718407463578e+00 7.688718407463502e+00 7.63833e-14 8.98215e-12 3 5.851756052560647e+00 5.851756052560490e+00 1.57208e-13 6.06537e-12 ----------------------------------------------------------------------------------------------------- 9 Ho 1 -1.376903682956141e+00 -1.376903682956868e+00 7.27640e-13 1.14164e-11 2 -1.346989800392193e+00 -1.346989800386702e+00 5.49027e-12 9.30056e-12 3 -5.777466232112198e-01 -5.777466232096045e-01 1.61537e-12 2.23199e-12 ----------------------------------------------------------------------------------------------------- 10 Ho 1 1.718012771037657e+00 1.718012771041445e+00 3.78830e-12 5.84355e-12 2 1.234200569281159e+00 1.234200569281002e+00 1.57208e-13 7.58948e-13 3 -4.002438817164471e-01 -4.002438817168985e-01 4.51361e-13 5.63494e-12 ----------------------------------------------------------------------------------------------------- 11 Ho 1 6.987213080630871e+00 6.987213080637903e+00 7.03260e-12 7.11520e-12 2 -3.854949713070651e+00 -3.854949713070660e+00 8.88178e-15 7.03970e-12 3 -1.888196298469864e+00 -1.888196298476053e+00 6.18927e-12 1.93590e-11 ----------------------------------------------------------------------------------------------------- 12 Ho 1 -7.785815215433635e+00 -7.785815215433370e+00 2.64677e-13 1.52944e-11 2 2.577162836679777e+00 2.577162836679662e+00 1.15019e-13 8.75655e-12 3 -7.105748054869159e+00 -7.105748054869673e+00 5.14255e-13 3.93641e-12 ----------------------------------------------------------------------------------------------------- 13 Ho 1 -8.337171690409451e-01 -8.337171690384749e-01 2.47014e-12 3.38940e-12 2 1.721083847906701e+00 1.721083847903605e+00 3.09641e-12 7.06879e-12 3 1.011565847549218e+00 1.011565847550021e+00 8.02247e-13 2.81930e-12 ----------------------------------------------------------------------------------------------------- 14 Ho 1 4.571399414049685e+00 4.571399414045183e+00 4.50129e-12 6.96776e-12 2 8.900105422178509e-01 8.900105422172520e-01 5.98965e-13 7.37788e-12 3 -4.860754221923376e+00 -4.860754221924881e+00 1.50546e-12 1.11289e-12 ----------------------------------------------------------------------------------------------------- 15 Ho 1 1.119497117581597e+00 1.119497117582129e+00 5.32019e-13 4.14380e-12 2 -1.046443784962922e+01 -1.046443784963258e+01 3.36087e-12 3.40172e-12 3 -1.019088061339481e+01 -1.019088061339439e+01 4.12115e-13 1.77103e-12 ----------------------------------------------------------------------------------------------------- 16 Ho 1 -5.114892791855667e+00 -5.114892791853494e+00 2.17248e-12 3.29248e-11 2 3.487755906017952e-01 3.487755906000916e-01 1.70364e-12 6.58307e-12 3 4.512648380943834e-01 4.512648380932767e-01 1.10667e-12 2.07024e-11 ----------------------------------------------------------------------------------------------------- 17 Ho 1 -6.526400985949915e+00 -6.526400985946631e+00 3.28448e-12 2.73914e-12 2 -5.166939032898610e-01 -5.166939032957769e-01 5.91593e-12 2.34448e-11 3 2.175972122774962e+00 2.175972122774224e+00 7.37188e-13 1.02047e-11 ----------------------------------------------------------------------------------------------------- 18 Ho 1 -3.750589537585592e+00 -3.750589537583502e+00 2.08988e-12 8.92220e-12 2 2.251133597216942e+00 2.251133597215803e+00 1.13864e-12 2.37930e-11 3 -4.088800947784741e+00 -4.088800947783540e+00 1.20171e-12 1.16271e-11 ----------------------------------------------------------------------------------------------------- 19 Ho 1 2.098934433902219e+00 2.098934433890547e+00 1.16720e-11 1.07647e-11 2 -2.308405862981467e+00 -2.308405862976964e+00 4.50306e-12 1.70099e-11 3 3.545293994208014e+00 3.545293994204012e+00 4.00213e-12 5.56590e-11 ----------------------------------------------------------------------------------------------------- 20 Ho 1 -2.275127457313837e-01 -2.275127457323652e-01 9.81465e-13 1.44780e-11 2 1.639139741436094e+00 1.639139741435303e+00 7.91589e-13 3.93130e-12 3 5.304178390151052e-01 5.304178390154914e-01 3.86247e-13 4.85079e-12 ----------------------------------------------------------------------------------------------------- 21 Ho 1 -8.248188178417015e+00 -8.248188178415489e+00 1.52589e-12 2.04832e-11 2 -4.073514303615887e+00 -4.073514303614349e+00 1.53833e-12 2.57128e-12 3 -3.568852415558974e+00 -3.568852415557817e+00 1.15730e-12 2.76588e-11 ----------------------------------------------------------------------------------------------------- 22 Ho 1 1.031190200983317e+01 1.031190200983130e+01 1.87050e-12 8.67928e-12 2 5.882177835488078e+00 5.882177835480765e+00 7.31326e-12 5.01270e-11 3 -1.249913982106049e+01 -1.249913982106200e+01 1.51701e-12 2.26397e-11 ----------------------------------------------------------------------------------------------------- 23 Ho 1 4.927180265791685e+00 4.927180265788352e+00 3.33333e-12 1.72147e-11 2 -4.121539752481739e+00 -4.121539752477267e+00 4.47109e-12 8.95373e-12 3 6.751903621843769e+00 6.751903621840569e+00 3.20011e-12 2.07832e-10 * ----------------------------------------------------------------------------------------------------- 24 Ho 1 -7.184240968425397e+00 -7.184240968426830e+00 1.43352e-12 7.13030e-12 2 7.857613095784521e-01 7.857613095784806e-01 2.84217e-14 1.99802e-11 3 1.220043733332637e+01 1.220043733332273e+01 3.63976e-12 1.94476e-11 ----------------------------------------------------------------------------------------------------- 25 Ho 1 -2.743726967975008e+00 -2.743726967977054e+00 2.04547e-12 2.04885e-11 2 1.624792984069068e+00 1.624792984067286e+00 1.78257e-12 5.19491e-11 3 7.148251130946817e+00 7.148251130948637e+00 1.81988e-12 1.03473e-11 ----------------------------------------------------------------------------------------------------- 26 Ho 1 4.988222585719449e+00 4.988222585725394e+00 5.94458e-12 2.66969e-11 2 1.039928869023031e+00 1.039928869023033e+00 2.44249e-15 1.58378e-11 3 8.523763670237935e+00 8.523763670236661e+00 1.27365e-12 3.50138e-11 ----------------------------------------------------------------------------------------------------- 27 Ho 1 -1.294697078210552e+00 -1.294697078211836e+00 1.28453e-12 1.52189e-09 * 2 -3.261784315890488e+00 -3.261784315887759e+00 2.72848e-12 1.93956e-11 3 1.844756634304284e+00 1.844756634304091e+00 1.93179e-13 2.15805e-12 ----------------------------------------------------------------------------------------------------- 28 Ho 1 -9.740712873376686e-01 -9.740712873375004e-01 1.68199e-13 6.40148e-11 * 2 9.545602451881845e-01 9.545602451939506e-01 5.76605e-12 1.02296e-12 3 -3.514992679828871e-01 -3.514992679828792e-01 7.82707e-15 9.86228e-12 ----------------------------------------------------------------------------------------------------- 29 Ho 1 -1.190594822698646e+01 -1.190594822698791e+01 1.45306e-12 5.42855e-12 2 -1.749162614197267e+01 -1.749162614197387e+01 1.19371e-12 9.89431e-12 3 -1.144508218227944e+01 -1.144508218227954e+01 9.76996e-14 2.76312e-11 ----------------------------------------------------------------------------------------------------- 30 Ho 1 1.230848122281509e+01 1.230848122281421e+01 8.77520e-13 2.27338e-11 2 1.885490489383826e+01 1.885490489383555e+01 2.71427e-12 2.28475e-11 3 7.516000551499407e+00 7.516000551501257e+00 1.85008e-12 7.24931e-12 ----------------------------------------------------------------------------------------------------- 31 Ho 1 4.476885986285392e+00 4.476885986281425e+00 3.96749e-12 2.11049e-11 2 -2.397160083038846e+00 -2.397160083039116e+00 2.70450e-13 3.57647e-11 3 3.615268377231169e+00 3.615268377232859e+00 1.68932e-12 5.05107e-12 ----------------------------------------------------------------------------------------------------- 32 Ho 1 -2.385526581279930e+00 -2.385526581267478e+00 1.24527e-11 1.03468e-11 2 1.325747196016193e+01 1.325747196015951e+01 2.41762e-12 9.77707e-12 3 1.044743248179779e+01 1.044743248179892e+01 1.13509e-12 3.59694e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.65531e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Hs | a0 = 3.68570423126 | (Configuration in file "config-Hs.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hs 1 -3.696823774111421e+01 -3.696823774111574e+01 1.53477e-12 4.12115e-11 2 -4.516026782470663e+00 -4.516026782475020e+00 4.35652e-12 3.65494e-11 3 -4.387956437284308e+01 -4.387956437284289e+01 1.91847e-13 2.79670e-11 ----------------------------------------------------------------------------------------------------- 2 Hs 1 1.051629841183290e+02 1.051629841183258e+02 3.16902e-12 7.14948e-11 2 -1.453551548722259e+02 -1.453551548722176e+02 8.21387e-12 6.26983e-11 3 -3.885580019901128e+01 -3.885580019900925e+01 2.03215e-12 5.42144e-11 ----------------------------------------------------------------------------------------------------- 3 Hs 1 1.080215142354846e+02 1.080215142354838e+02 7.53175e-13 3.66640e-12 2 1.087284079347626e+01 1.087284079347547e+01 7.92255e-13 9.75984e-11 3 -3.736104845294088e+01 -3.736104845293755e+01 3.33245e-12 3.16476e-11 ----------------------------------------------------------------------------------------------------- 4 Hs 1 -3.028582899780420e+01 -3.028582899780418e+01 1.42109e-14 2.30429e-11 2 -1.028638629389525e+02 -1.028638629389371e+02 1.54188e-11 3.65361e-11 3 1.078069739905369e+02 1.078069739905512e+02 1.43245e-11 5.81508e-11 ----------------------------------------------------------------------------------------------------- 5 Hs 1 -1.416127209863291e+01 -1.416127209863070e+01 2.20624e-12 1.20721e-11 2 -1.174072097855466e+02 -1.174072097855427e+02 3.92220e-12 7.89129e-11 3 -1.096194362227633e+02 -1.096194362227864e+02 2.30784e-11 3.57261e-11 ----------------------------------------------------------------------------------------------------- 6 Hs 1 6.659671679993146e+01 6.659671679995540e+01 2.39453e-11 3.17684e-10 * 2 -5.665616756615729e+01 -5.665616756617483e+01 1.75433e-11 4.61355e-11 3 -1.279051160862139e+01 -1.279051160862578e+01 4.38938e-12 2.57803e-11 ----------------------------------------------------------------------------------------------------- 7 Hs 1 6.493605097548827e+01 6.493605097548067e+01 7.60281e-12 2.71854e-11 2 -5.956083520774890e+01 -5.956083520773812e+01 1.07789e-11 2.29221e-11 3 2.200850191793296e+00 2.200850191788321e+00 4.97513e-12 3.67315e-11 ----------------------------------------------------------------------------------------------------- 8 Hs 1 -5.408964731681956e+01 -5.408964731683712e+01 1.75575e-11 1.04009e-10 2 1.527589409062894e+02 1.527589409063039e+02 1.45519e-11 7.03722e-11 3 1.168471982681938e+02 1.168471982681848e+02 9.08074e-12 8.64873e-11 ----------------------------------------------------------------------------------------------------- 9 Hs 1 -3.498670904320004e+02 -3.498670904319960e+02 4.37694e-12 8.77662e-11 2 1.677959861093744e+02 1.677959861093794e+02 5.03064e-12 1.01210e-10 3 -3.568003683744722e+02 -3.568003683744739e+02 1.76215e-12 1.67631e-10 ----------------------------------------------------------------------------------------------------- 10 Hs 1 1.167899944281064e+01 1.167899944281301e+01 2.36966e-12 2.24816e-11 2 5.313612559828643e+00 5.313612559846852e+00 1.82094e-11 3.13314e-11 3 -4.304258899237145e+00 -4.304258899219946e+00 1.71987e-11 2.92033e-12 ----------------------------------------------------------------------------------------------------- 11 Hs 1 3.222106631408719e+02 3.222106631408935e+02 2.16005e-11 1.37561e-10 2 7.992455775695511e+00 7.992455775707794e+00 1.22826e-11 4.79317e-10 * 3 3.109312346720329e+02 3.109312346720433e+02 1.03455e-11 7.37259e-11 ----------------------------------------------------------------------------------------------------- 12 Hs 1 -5.214515687607254e+01 -5.214515687608449e+01 1.19513e-11 5.42357e-11 2 3.990542605864341e+01 3.990542605864081e+01 2.60059e-12 2.03002e-11 3 2.653181223411019e+00 2.653181223406657e+00 4.36184e-12 2.13585e-11 ----------------------------------------------------------------------------------------------------- 13 Hs 1 -1.162064737579608e+02 -1.162064737579729e+02 1.20792e-11 2.35332e-11 2 6.727910914646800e+01 6.727910914645518e+01 1.28182e-11 7.58575e-11 3 -6.085860646102686e+01 -6.085860646103485e+01 7.99361e-12 6.51283e-11 ----------------------------------------------------------------------------------------------------- 14 Hs 1 2.145702000058926e+01 2.145702000059516e+01 5.89750e-12 2.14335e-11 2 6.234355432013753e+01 6.234355432014552e+01 7.99361e-12 3.94280e-11 3 -7.173274560936373e+01 -7.173274560935626e+01 7.47491e-12 4.28741e-11 ----------------------------------------------------------------------------------------------------- 15 Hs 1 1.302418876574612e+02 1.302418876574579e+02 3.24007e-12 1.36055e-10 2 -1.598642283024762e+02 -1.598642283024719e+02 4.26326e-12 3.56124e-11 3 6.498041156598019e+01 6.498041156597736e+01 2.82796e-12 2.56080e-11 ----------------------------------------------------------------------------------------------------- 16 Hs 1 -2.036424476345495e+02 -2.036424476345476e+02 1.93268e-12 1.31735e-10 2 1.125933552736559e+02 1.125933552736505e+02 5.32907e-12 1.13147e-10 3 -9.919016292917942e+01 -9.919016292918542e+01 5.99698e-12 6.31104e-11 ----------------------------------------------------------------------------------------------------- 17 Hs 1 -1.027522535923838e+02 -1.027522535924000e+02 1.61720e-11 4.90274e-11 2 -3.056106848680346e+01 -3.056106848679918e+01 4.28457e-12 4.26752e-11 3 7.201024060037516e+01 7.201024060037562e+01 4.68958e-13 4.07567e-11 ----------------------------------------------------------------------------------------------------- 18 Hs 1 1.052017385967423e+02 1.052017385967524e+02 1.01892e-11 2.14015e-11 2 8.318635923578518e+01 8.318635923579168e+01 6.50857e-12 1.90425e-11 3 -1.511179384079243e+02 -1.511179384079031e+02 2.11742e-11 3.80851e-11 ----------------------------------------------------------------------------------------------------- 19 Hs 1 -5.955579804338108e+01 -5.955579804337860e+01 2.47979e-12 1.40403e-11 2 -7.312701224283398e+01 -7.312701224283694e+01 2.95586e-12 8.14367e-10 * 3 1.848935947067028e+02 1.848935947067330e+02 3.01839e-11 9.79696e-11 ----------------------------------------------------------------------------------------------------- 20 Hs 1 -8.228714873404884e+01 -8.228714873405058e+01 1.73372e-12 5.76534e-11 2 -1.400424888200602e+02 -1.400424888200608e+02 5.68434e-13 9.58948e-11 3 2.021517608519195e+02 2.021517608519665e+02 4.70379e-11 1.39579e-10 ----------------------------------------------------------------------------------------------------- 21 Hs 1 9.033698903405526e+01 9.033698903406493e+01 9.66338e-12 3.32250e-11 2 -1.497014582769666e+01 -1.497014582769226e+01 4.40359e-12 2.49578e-11 3 -9.063996256895021e+01 -9.063996256895551e+01 5.30065e-12 5.16138e-11 ----------------------------------------------------------------------------------------------------- 22 Hs 1 1.447002793212477e+02 1.447002793212189e+02 2.88196e-11 1.64562e-10 2 -6.066049986085132e+01 -6.066049986085026e+01 1.06581e-12 9.56817e-11 3 -1.205242817092217e+02 -1.205242817092136e+02 8.11440e-12 1.22213e-11 ----------------------------------------------------------------------------------------------------- 23 Hs 1 7.493660455382685e+00 7.493660455370827e+00 1.18581e-11 1.16112e-11 2 -3.010147267410452e+01 -3.010147267410538e+01 8.59757e-13 7.60494e-11 3 2.664771842394424e+01 2.664771842395567e+01 1.14362e-11 6.33520e-11 ----------------------------------------------------------------------------------------------------- 24 Hs 1 -1.006316609951969e+02 -1.006316609951910e+02 5.91172e-12 1.41370e-10 2 -2.888212434572414e+01 -2.888212434574560e+01 2.14619e-11 7.23830e-11 3 1.490514407432535e+02 1.490514407432494e+02 4.06430e-12 1.74794e-10 ----------------------------------------------------------------------------------------------------- 25 Hs 1 -6.209747348194951e+01 -6.209747348196191e+01 1.23990e-11 8.88178e-11 2 1.722178883324584e+02 1.722178883324791e+02 2.06910e-11 1.22924e-10 3 -1.829009287946688e+02 -1.829009287946843e+02 1.54614e-11 2.76543e-11 ----------------------------------------------------------------------------------------------------- 26 Hs 1 1.660953941501183e+01 1.660953941501223e+01 3.97904e-13 3.83800e-11 2 -8.639317038924329e+00 -8.639317038913699e+00 1.06297e-11 2.79616e-11 3 2.128012987087125e+01 2.128012987086423e+01 7.02016e-12 4.11262e-11 ----------------------------------------------------------------------------------------------------- 27 Hs 1 5.852707900057359e+01 5.852707900057118e+01 2.40163e-12 1.68328e-11 2 3.891819343895891e+01 3.891819343896520e+01 6.28830e-12 5.13367e-11 3 2.046081288054590e+01 2.046081288054113e+01 4.76774e-12 1.02172e-10 ----------------------------------------------------------------------------------------------------- 28 Hs 1 2.633549112424318e+00 2.633549112426622e+00 2.30393e-12 4.89937e-11 2 9.130897782193559e-01 9.130897782288006e-01 9.44467e-12 5.24680e-11 3 -1.810504801806462e+00 -1.810504801822129e+00 1.56661e-11 6.52034e-11 ----------------------------------------------------------------------------------------------------- 29 Hs 1 -1.963279697517391e+02 -1.963279697517397e+02 5.40012e-13 8.59757e-11 2 -6.486121337749338e-01 -6.486121337817445e-01 6.81077e-12 1.57503e-11 3 -5.092411195997094e+01 -5.092411195996889e+01 2.04636e-12 1.38414e-11 ----------------------------------------------------------------------------------------------------- 30 Hs 1 1.860712319414430e+02 1.860712319414558e+02 1.27898e-11 1.28097e-10 2 1.808609285297260e+02 1.808609285297319e+02 5.91172e-12 7.98650e-11 3 5.693539490720307e+01 5.693539490720818e+01 5.10880e-12 6.62794e-11 ----------------------------------------------------------------------------------------------------- 31 Hs 1 3.507567480770543e+01 3.507567480770509e+01 3.41061e-13 9.61293e-11 2 -6.639292560620795e+01 -6.639292560622503e+01 1.70814e-11 5.96003e-11 3 9.128623643534591e+01 9.128623643535225e+01 6.33804e-12 7.21343e-11 ----------------------------------------------------------------------------------------------------- 32 Hs 1 -1.593711860189907e+01 -1.593711860189979e+01 7.24754e-13 7.34577e-11 2 -2.702587766157380e+00 -2.702587766167740e+00 1.03597e-11 3.29408e-11 3 3.173052039892204e+00 3.173052039892542e+00 3.38396e-13 5.81757e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 29, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.05005e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = I | a0 = 3.82322978973 | (Configuration in file "config-I.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 I 1 -8.917174496410453e+00 -8.917174496408638e+00 1.81544e-12 5.59872e-11 2 -2.240722627421293e+00 -2.240722627418305e+00 2.98828e-12 1.21334e-11 3 -2.326764989112391e+00 -2.326764989112583e+00 1.91402e-13 1.32832e-11 ----------------------------------------------------------------------------------------------------- 2 I 1 -1.620632469478945e+01 -1.620632469478955e+01 1.03029e-13 2.25171e-11 2 2.999636364251479e+01 2.999636364251287e+01 1.92202e-12 1.78417e-11 3 -3.616659871797540e+01 -3.616659871797096e+01 4.44800e-12 5.09175e-11 ----------------------------------------------------------------------------------------------------- 3 I 1 -4.211930206264720e-01 -4.211930206248832e-01 1.58878e-12 3.69366e-11 2 -2.247302751994172e+01 -2.247302751994476e+01 3.04112e-12 2.67875e-11 3 2.548667603849514e+01 2.548667603849332e+01 1.81544e-12 4.53220e-11 ----------------------------------------------------------------------------------------------------- 4 I 1 -7.117563137784897e+01 -7.117563137784400e+01 4.97380e-12 7.25464e-11 2 -1.942208540329587e+01 -1.942208540329867e+01 2.80309e-12 1.26228e-11 3 -4.511115798967640e+01 -4.511115798967342e+01 2.98428e-12 3.43405e-11 ----------------------------------------------------------------------------------------------------- 5 I 1 -1.255560306401093e+01 -1.255560306400652e+01 4.40536e-12 1.94706e-11 2 -2.330772395061733e+01 -2.330772395061699e+01 3.44613e-13 1.37206e-11 3 -1.068942595902271e+01 -1.068942595902294e+01 2.30926e-13 8.14637e-12 ----------------------------------------------------------------------------------------------------- 6 I 1 1.762057052827540e+01 1.762057052827777e+01 2.37677e-12 4.02309e-11 2 1.409288100909084e+01 1.409288100909550e+01 4.65938e-12 4.88747e-11 3 -2.752433510502369e+00 -2.752433510508191e+00 5.82157e-12 6.42997e-12 ----------------------------------------------------------------------------------------------------- 7 I 1 2.085459143221782e+01 2.085459143221422e+01 3.59890e-12 1.58806e-11 2 -3.609343718468784e+01 -3.609343718467697e+01 1.08713e-11 1.77209e-11 3 -4.169733623544435e+01 -4.169733623544229e+01 2.06768e-12 1.12124e-11 ----------------------------------------------------------------------------------------------------- 8 I 1 1.361921804599389e+01 1.361921804599999e+01 6.10001e-12 8.42384e-11 2 1.865859565796357e+01 1.865859565796237e+01 1.20437e-12 2.86668e-11 3 2.302873097326175e+01 2.302873097325380e+01 7.95097e-12 3.15872e-11 ----------------------------------------------------------------------------------------------------- 9 I 1 -1.842919384141724e+01 -1.842919384142196e+01 4.72156e-12 2.76970e-11 2 -2.566475982022404e+01 -2.566475982022505e+01 1.00542e-12 1.04805e-11 3 -4.512193083170670e+00 -4.512193083170741e+00 7.10543e-14 2.93943e-11 ----------------------------------------------------------------------------------------------------- 10 I 1 1.137376936780202e+02 1.137376936780284e+02 8.17124e-12 2.10179e-11 2 2.388704064346729e+00 2.388704064343461e+00 3.26716e-12 5.93081e-12 3 -9.026921667380704e+01 -9.026921667379796e+01 9.08074e-12 5.08180e-11 ----------------------------------------------------------------------------------------------------- 11 I 1 -1.098641381773109e+01 -1.098641381774291e+01 1.18217e-11 9.20757e-11 2 5.809308438172037e+01 5.809308438172023e+01 1.35003e-13 3.57758e-11 3 -7.293234175052095e+01 -7.293234175053723e+01 1.62856e-11 4.42384e-11 ----------------------------------------------------------------------------------------------------- 12 I 1 -9.393648358035485e+01 -9.393648358034935e+01 5.49960e-12 9.78275e-11 2 1.956523340785467e+01 1.956523340785559e+01 9.16600e-13 2.45457e-11 3 9.513638753345856e+01 9.513638753344965e+01 8.91021e-12 9.86944e-11 ----------------------------------------------------------------------------------------------------- 13 I 1 -1.093935103268981e+01 -1.093935103269060e+01 7.92255e-13 6.82121e-12 2 -4.643878113559105e+01 -4.643878113559332e+01 2.27374e-12 5.65095e-11 3 -4.643531884878151e+01 -4.643531884878404e+01 2.52953e-12 2.08544e-11 ----------------------------------------------------------------------------------------------------- 14 I 1 1.388948827682346e+01 1.388948827682246e+01 1.00009e-12 1.53300e-11 2 1.285798797179761e+01 1.285798797180077e+01 3.16014e-12 2.45972e-11 3 -1.682109273348797e+01 -1.682109273348740e+01 5.75540e-13 1.37561e-11 ----------------------------------------------------------------------------------------------------- 15 I 1 9.414718132539768e+00 9.414718132538757e+00 1.01075e-12 1.04317e-10 2 -2.655086801957948e+01 -2.655086801958114e+01 1.65912e-12 1.18412e-11 3 2.114913617853850e+00 2.114913617851806e+00 2.04370e-12 1.37836e-11 ----------------------------------------------------------------------------------------------------- 16 I 1 -2.335240367891198e+01 -2.335240367891343e+01 1.44951e-12 1.88578e-11 2 4.878717541229263e+01 4.878717541229322e+01 5.89750e-13 5.36815e-11 3 5.246065454663730e+01 5.246065454665671e+01 1.94120e-11 1.98952e-11 ----------------------------------------------------------------------------------------------------- 17 I 1 -1.468595326141267e+01 -1.468595326141306e+01 3.96128e-13 2.77485e-11 2 -1.154150667634586e+00 -1.154150667633947e+00 6.39266e-13 2.91513e-11 3 -1.783455938766110e+01 -1.783455938766368e+01 2.57572e-12 2.00977e-11 ----------------------------------------------------------------------------------------------------- 18 I 1 2.804188020101298e+01 2.804188020101851e+01 5.53158e-12 6.94556e-11 2 -6.029485476744630e+01 -6.029485476744426e+01 2.04636e-12 1.88010e-11 3 6.388549084684334e+01 6.388549084684185e+01 1.49214e-12 1.00130e-10 ----------------------------------------------------------------------------------------------------- 19 I 1 2.294047388265834e+01 2.294047388265449e+01 3.85114e-12 4.90914e-11 2 -2.100808913514053e+01 -2.100808913514820e+01 7.67386e-12 5.15783e-11 3 1.188931084770345e+01 1.188931084771095e+01 7.49445e-12 5.16831e-11 ----------------------------------------------------------------------------------------------------- 20 I 1 -1.192803423827384e+01 -1.192803423827722e+01 3.37330e-12 1.11449e-11 2 1.212272182575071e+01 1.212272182574615e+01 4.56346e-12 8.17693e-11 3 1.652251925222301e+00 1.652251925220311e+00 1.99019e-12 2.32847e-11 ----------------------------------------------------------------------------------------------------- 21 I 1 -3.818888456950422e+01 -3.818888456950510e+01 8.81073e-13 1.75717e-11 2 -1.579549213773529e+01 -1.579549213774782e+01 1.25340e-11 1.77582e-11 3 1.620264979935935e+01 1.620264979935399e+01 5.36460e-12 3.32534e-12 ----------------------------------------------------------------------------------------------------- 22 I 1 1.733838960935610e+01 1.733838960935298e+01 3.12284e-12 5.59908e-12 2 4.916155508287953e+01 4.916155508287729e+01 2.24532e-12 8.21530e-11 3 2.991307118073845e+01 2.991307118076267e+01 2.42188e-11 7.36549e-11 ----------------------------------------------------------------------------------------------------- 23 I 1 1.555978335288845e+00 1.555978335292776e+00 3.93041e-12 2.30682e-11 2 2.670789023559229e+00 2.670789023559914e+00 6.84786e-13 1.30767e-11 3 3.496395482280843e+00 3.496395482278693e+00 2.15028e-12 1.57532e-11 ----------------------------------------------------------------------------------------------------- 24 I 1 1.628421606597997e+01 1.628421606598009e+01 1.17240e-13 7.81490e-11 2 -1.478544217283378e+01 -1.478544217283385e+01 6.75016e-14 8.79474e-12 3 2.752225540306363e+01 2.752225540306078e+01 2.85283e-12 3.81561e-11 ----------------------------------------------------------------------------------------------------- 25 I 1 -7.939034948594615e+01 -7.939034948594870e+01 2.55795e-12 6.02256e-11 2 -1.697078663441490e+01 -1.697078663441679e+01 1.88649e-12 3.67919e-11 3 -7.013789225071565e+01 -7.013789225068467e+01 3.09797e-11 1.47679e-10 ----------------------------------------------------------------------------------------------------- 26 I 1 1.502658041731135e+01 1.502658041731657e+01 5.21894e-12 7.59989e-10 * 2 2.646356923128125e+01 2.646356923127868e+01 2.56506e-12 1.93481e-11 3 -3.348083000243489e+01 -3.348083000243805e+01 3.16902e-12 4.41958e-11 ----------------------------------------------------------------------------------------------------- 27 I 1 8.408771345511468e+01 8.408771345512017e+01 5.48539e-12 1.73515e-11 2 -3.165137415132732e+01 -3.165137415133502e+01 7.69873e-12 7.97726e-11 3 7.693005710870733e+01 7.693005710870231e+01 5.01643e-12 6.46452e-11 ----------------------------------------------------------------------------------------------------- 28 I 1 -3.045492162695344e+01 -3.045492162695326e+01 1.77636e-13 4.52118e-11 2 3.529400027619797e+01 3.529400027619840e+01 4.33431e-13 1.25993e-10 3 2.254233882872058e+01 2.254233882872173e+01 1.15108e-12 2.60840e-11 ----------------------------------------------------------------------------------------------------- 29 I 1 4.360375369689083e+01 4.360375369689098e+01 1.49214e-13 3.13918e-11 2 1.586981880045495e+01 1.586981880046253e+01 7.58860e-12 2.52456e-11 3 1.033784458156880e+01 1.033784458156599e+01 2.80487e-12 8.78764e-12 ----------------------------------------------------------------------------------------------------- 30 I 1 6.875425083600099e+00 6.875425083593763e+00 6.33626e-12 2.89813e-11 2 8.770411031556645e+00 8.770411031550132e+00 6.51212e-12 3.79394e-11 3 1.073097287497909e+01 1.073097287498065e+01 1.56319e-12 2.20695e-11 ----------------------------------------------------------------------------------------------------- 31 I 1 1.065059254589519e+01 1.065059254590213e+01 6.94378e-12 9.70726e-11 2 7.703613737032580e+00 7.703613737031447e+00 1.13243e-12 9.26637e-12 3 5.475058299294822e+00 5.475058299298632e+00 3.81029e-12 3.11129e-11 ----------------------------------------------------------------------------------------------------- 32 I 1 6.026632399902591e+00 6.026632399896635e+00 5.95612e-12 8.70051e-11 2 1.355090771597262e+00 1.355090771574538e+00 2.27245e-11 1.46307e-11 3 1.236210224412480e+01 1.236210224412964e+01 4.84235e-12 6.14158e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.67697e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = In | a0 = 3.90573978424 | (Configuration in file "config-In.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 -1.776223907512743e+01 -1.776223907512387e+01 3.55627e-12 5.34328e-12 2 -8.864313155986684e+00 -8.864313155991002e+00 4.31832e-12 2.35882e-11 3 -9.580692123535526e+00 -9.580692123533431e+00 2.09432e-12 1.02496e-11 ----------------------------------------------------------------------------------------------------- 2 In 1 1.142900915108683e+01 1.142900915108607e+01 7.51399e-13 7.87992e-12 2 9.619886190876198e+00 9.619886190875766e+00 4.31655e-13 4.51710e-11 3 -3.708858331674874e+00 -3.708858331677773e+00 2.89990e-12 3.25784e-11 ----------------------------------------------------------------------------------------------------- 3 In 1 4.873705972157482e+01 4.873705972156846e+01 6.35936e-12 7.03437e-13 2 -6.753494411282983e+00 -6.753494411277253e+00 5.72964e-12 6.14175e-12 3 -2.869724415133562e+01 -2.869724415132988e+01 5.74119e-12 1.31237e-11 ----------------------------------------------------------------------------------------------------- 4 In 1 -2.161665834703438e+01 -2.161665834703719e+01 2.81375e-12 3.93463e-11 2 -5.012623411817901e+00 -5.012623411817664e+00 2.37144e-13 1.39346e-11 3 -5.888160581952080e+00 -5.888160581953008e+00 9.27258e-13 1.58913e-11 ----------------------------------------------------------------------------------------------------- 5 In 1 -6.320527644847004e+00 -6.320527644847532e+00 5.27578e-13 7.89946e-12 2 1.496520891046698e-01 1.496520891034239e-01 1.24589e-12 8.80579e-12 3 -3.959235003102060e+00 -3.959235003100863e+00 1.19726e-12 1.29283e-11 ----------------------------------------------------------------------------------------------------- 6 In 1 1.841526580771237e+00 1.841526580773706e+00 2.46936e-12 8.90799e-12 2 9.909266919188484e+00 9.909266919185065e+00 3.41949e-12 8.38796e-12 3 -8.052319438340364e+00 -8.052319438338039e+00 2.32525e-12 2.02345e-11 ----------------------------------------------------------------------------------------------------- 7 In 1 4.263561464479060e+00 4.263561464478162e+00 8.97948e-13 2.50431e-11 2 -9.606219817665583e+00 -9.606219817664028e+00 1.55431e-12 9.50173e-12 3 1.080121649168948e+01 1.080121649168678e+01 2.70362e-12 2.12470e-11 ----------------------------------------------------------------------------------------------------- 8 In 1 -3.902006550827906e+00 -3.902006550817831e+00 1.00742e-11 1.13545e-11 2 -3.305599899773838e+01 -3.305599899774751e+01 9.13047e-12 2.48193e-11 3 -2.865009950348843e+01 -2.865009950348717e+01 1.26477e-12 1.54117e-11 ----------------------------------------------------------------------------------------------------- 9 In 1 -3.933574004753765e-02 -3.933574004610681e-02 1.43084e-12 4.07164e-12 2 -1.114827438553233e-01 -1.114827438560284e-01 7.05130e-13 6.46509e-12 3 1.284883097785335e+00 1.284883097787028e+00 1.69331e-12 2.00704e-11 ----------------------------------------------------------------------------------------------------- 10 In 1 -3.463173765005991e+00 -3.463173765004816e+00 1.17550e-12 8.75788e-12 2 -4.183341176360169e-01 -4.183341176339625e-01 2.05436e-12 1.43672e-10 * 3 -3.666538180208095e+00 -3.666538180205853e+00 2.24176e-12 3.74807e-11 ----------------------------------------------------------------------------------------------------- 11 In 1 1.502364409090914e+01 1.502364409091294e+01 3.79785e-12 1.69962e-11 2 1.408867930826792e+01 1.408867930826078e+01 7.14806e-12 1.95577e-11 3 -2.739494599603538e+00 -2.739494599597300e+00 6.23857e-12 2.11662e-11 ----------------------------------------------------------------------------------------------------- 12 In 1 1.263283819459766e+00 1.263283819457415e+00 2.35079e-12 1.75087e-11 2 -1.868757694520917e+00 -1.868757694524799e+00 3.88201e-12 7.26508e-12 3 7.332102745285216e-01 7.332102745329327e-01 4.41114e-12 6.70486e-12 ----------------------------------------------------------------------------------------------------- 13 In 1 -5.465781395558214e+00 -5.465781395555187e+00 3.02691e-12 3.85647e-12 2 7.471353349508175e-01 7.471353349502811e-01 5.36460e-13 1.50542e-11 3 -5.154097023012748e+00 -5.154097022996702e+00 1.60458e-11 2.57607e-11 ----------------------------------------------------------------------------------------------------- 14 In 1 2.728164946328576e+00 2.728164946331970e+00 3.39462e-12 2.15272e-11 2 6.282221496007089e+00 6.282221496002092e+00 4.99689e-12 1.40954e-12 3 -8.281692646698321e+00 -8.281692646699671e+00 1.35003e-12 3.68487e-11 ----------------------------------------------------------------------------------------------------- 15 In 1 1.493383157751519e+01 1.493383157751603e+01 8.38440e-13 8.31868e-12 2 -2.361713334231700e+01 -2.361713334231556e+01 1.43885e-12 2.23572e-11 3 -4.280258074417485e+00 -4.280258074416678e+00 8.07354e-13 2.86180e-11 ----------------------------------------------------------------------------------------------------- 16 In 1 -6.584984720214739e+00 -6.584984720217068e+00 2.32880e-12 1.06258e-10 * 2 8.211468688874275e+00 8.211468688875279e+00 1.00364e-12 2.74447e-12 3 -7.971735887389627e-01 -7.971735887366261e-01 2.33658e-12 4.79539e-12 ----------------------------------------------------------------------------------------------------- 17 In 1 -5.527007929596462e+01 -5.527007929596382e+01 8.02913e-13 2.96083e-11 2 -3.044013521524080e+01 -3.044013521523660e+01 4.20286e-12 1.63176e-11 3 3.653575728956699e+01 3.653575728956364e+01 3.34666e-12 1.94333e-11 ----------------------------------------------------------------------------------------------------- 18 In 1 3.092381264692012e+01 3.092381264692161e+01 1.49569e-12 8.46256e-12 2 2.460753275698820e+01 2.460753275698497e+01 3.22231e-12 7.63123e-12 3 -1.230715930993697e+01 -1.230715930994617e+01 9.19798e-12 5.94493e-11 ----------------------------------------------------------------------------------------------------- 19 In 1 -7.955232090913753e+00 -7.955232090913727e+00 2.57572e-14 3.81259e-11 2 -1.492086467887750e+01 -1.492086467887522e+01 2.28084e-12 2.96989e-11 3 6.375894045843383e+00 6.375894045839141e+00 4.24194e-12 3.35287e-11 ----------------------------------------------------------------------------------------------------- 20 In 1 -1.683762490488865e+01 -1.683762490488765e+01 9.98313e-13 4.01030e-11 2 -1.531645709698244e+01 -1.531645709698503e+01 2.58638e-12 5.31948e-11 3 1.360464440592443e+01 1.360464440592438e+01 4.44089e-14 2.08118e-11 ----------------------------------------------------------------------------------------------------- 21 In 1 -1.671044555786307e+01 -1.671044555786718e+01 4.11049e-12 1.24320e-10 * 2 -5.930085281638370e+00 -5.930085281637576e+00 7.93143e-13 2.76108e-11 3 -1.079223960225966e+01 -1.079223960225719e+01 2.47269e-12 1.05018e-11 ----------------------------------------------------------------------------------------------------- 22 In 1 1.048896343453946e+01 1.048896343453885e+01 6.12843e-13 1.19638e-11 2 3.069601999773426e+01 3.069601999773001e+01 4.25260e-12 6.70113e-11 3 -2.821962103728839e+01 -2.821962103729411e+01 5.71987e-12 3.46851e-11 ----------------------------------------------------------------------------------------------------- 23 In 1 2.940136613561676e+00 2.940136613558616e+00 3.05933e-12 1.63163e-11 2 -2.281346771378814e+01 -2.281346771378647e+01 1.66978e-12 1.23315e-11 3 3.512206925162836e+01 3.512206925162685e+01 1.50635e-12 1.62430e-11 ----------------------------------------------------------------------------------------------------- 24 In 1 1.704003258187901e+01 1.704003258187918e+01 1.77636e-13 1.56000e-11 2 3.673768763622994e+00 3.673768763620928e+00 2.06546e-12 2.10898e-11 3 2.278601411144720e+00 2.278601411145226e+00 5.05374e-13 3.10396e-11 ----------------------------------------------------------------------------------------------------- 25 In 1 -4.728574095279972e+00 -4.728574095279562e+00 4.10338e-13 1.77547e-11 2 1.183018023158849e+01 1.183018023159193e+01 3.43903e-12 3.17559e-11 3 -9.997666215841951e+00 -9.997666215845852e+00 3.90088e-12 1.10933e-11 ----------------------------------------------------------------------------------------------------- 26 In 1 -1.092014113958868e+01 -1.092014113959254e+01 3.86891e-12 1.23279e-11 2 5.483401001139780e+00 5.483401001139057e+00 7.22977e-13 1.52864e-11 3 6.444830677809157e+00 6.444830677808108e+00 1.04894e-12 4.38227e-12 ----------------------------------------------------------------------------------------------------- 27 In 1 7.650786667026798e+00 7.650786667028415e+00 1.61648e-12 2.01933e-10 * 2 2.077773478978016e+01 2.077773478977895e+01 1.21148e-12 3.33316e-11 3 9.928412846296586e+00 9.928412846289900e+00 6.68621e-12 2.50626e-11 ----------------------------------------------------------------------------------------------------- 28 In 1 1.366369015920754e+00 1.366369015921737e+00 9.83436e-13 5.25513e-12 2 -8.754112145310409e-01 -8.754112145271550e-01 3.88589e-12 6.77336e-12 3 -9.531074102930476e-01 -9.531074102917160e-01 1.33160e-12 2.33710e-11 ----------------------------------------------------------------------------------------------------- 29 In 1 -2.470915171804862e-01 -2.470915171831102e-01 2.62396e-12 1.11420e-11 2 2.215353899645534e+01 2.215353899644679e+01 8.54783e-12 3.74598e-11 3 3.247349203864147e+01 3.247349203864218e+01 7.10543e-13 1.16103e-11 ----------------------------------------------------------------------------------------------------- 30 In 1 2.852664570677332e+00 2.852664570675085e+00 2.24754e-12 7.99227e-12 2 1.117779007399331e+01 1.117779007398378e+01 9.52660e-12 3.09370e-11 3 1.349160088670986e+01 1.349160088670831e+01 1.54188e-12 1.98632e-11 ----------------------------------------------------------------------------------------------------- 31 In 1 2.764280102989779e+00 2.764280102989112e+00 6.67022e-13 7.47313e-12 2 1.267483510152550e+00 1.267483510151110e+00 1.44018e-12 5.55898e-11 3 5.150821650632945e+00 5.150821650635400e+00 2.45581e-12 1.27258e-11 ----------------------------------------------------------------------------------------------------- 32 In 1 1.576768854702849e+00 1.576768854703267e+00 4.18554e-13 3.25160e-11 2 -1.070981254845461e+00 -1.070981254838371e+00 7.09055e-12 3.46416e-11 3 1.500222453526892e+00 1.500222453523770e+00 3.12150e-12 7.11800e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.63751e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ir | a0 = 3.87823104858 | (Configuration in file "config-Ir.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ir 1 -5.690652878058542e+01 -5.690652878060678e+01 2.13660e-11 5.12870e-11 2 -6.916064132641031e+01 -6.916064132638282e+01 2.74980e-11 2.15351e-10 3 -3.696144414832138e+01 -3.696144414831823e+01 3.14770e-12 6.96971e-11 ----------------------------------------------------------------------------------------------------- 2 Ir 1 6.901192590202666e+01 6.901192590202508e+01 1.57740e-12 7.91971e-11 2 2.864560758450275e+01 2.864560758449650e+01 6.25278e-12 1.63503e-10 3 -3.073229581096096e+01 -3.073229581096412e+01 3.15836e-12 5.02602e-11 ----------------------------------------------------------------------------------------------------- 3 Ir 1 2.740046050356691e+01 2.740046050358444e+01 1.75326e-11 4.71942e-10 * 2 -2.677893822548074e+01 -2.677893822551517e+01 3.44258e-11 1.35689e-10 3 1.846842863397015e+01 1.846842863396740e+01 2.74269e-12 3.40812e-11 ----------------------------------------------------------------------------------------------------- 4 Ir 1 -3.655800108933545e+01 -3.655800108934213e+01 6.67910e-12 8.73257e-11 2 4.243912816066731e+01 4.243912816067427e+01 6.95621e-12 1.31877e-10 3 4.623308743527449e+01 4.623308743526880e+01 5.69145e-12 9.89075e-11 ----------------------------------------------------------------------------------------------------- 5 Ir 1 -9.247433427493640e+00 -9.247433427476647e+00 1.69926e-11 3.54028e-11 2 -1.144749749714277e+01 -1.144749749715882e+01 1.60476e-11 7.32712e-11 3 -1.785182140587786e+01 -1.785182140587994e+01 2.07834e-12 4.47571e-11 ----------------------------------------------------------------------------------------------------- 6 Ir 1 -6.517125143206957e+00 -6.517125143208083e+00 1.12532e-12 1.94502e-11 2 5.735787883567303e+00 5.735787883569420e+00 2.11742e-12 1.31717e-11 3 -8.679098039530547e-03 -8.679098043683331e-03 4.15278e-12 8.51028e-11 ----------------------------------------------------------------------------------------------------- 7 Ir 1 3.521925601321927e+01 3.521925601322647e+01 7.20490e-12 7.46425e-11 2 -9.526198378673618e+01 -9.526198378673482e+01 1.36424e-12 1.18476e-10 3 -8.689796002630389e+01 -8.689796002631833e+01 1.44382e-11 8.43983e-11 ----------------------------------------------------------------------------------------------------- 8 Ir 1 -7.464651907560466e+00 -7.464651907555406e+00 5.05995e-12 4.67644e-11 2 3.507719404812158e+01 3.507719404810428e+01 1.73017e-11 8.60325e-11 3 1.725964829238703e+01 1.725964829238235e+01 4.68603e-12 7.20313e-11 ----------------------------------------------------------------------------------------------------- 9 Ir 1 -2.887427224447788e+01 -2.887427224448286e+01 4.97735e-12 1.87853e-10 2 -5.748687031086440e+01 -5.748687031086568e+01 1.28608e-12 2.86065e-11 3 -6.230180834439770e+01 -6.230180834439239e+01 5.30775e-12 2.63803e-10 ----------------------------------------------------------------------------------------------------- 10 Ir 1 1.262212837280278e+01 1.262212837279008e+01 1.26992e-11 1.94881e-10 2 4.854736904675798e+01 4.854736904675658e+01 1.39977e-12 1.65954e-10 3 -2.706626911535065e+01 -2.706626911534803e+01 2.61835e-12 5.66551e-11 ----------------------------------------------------------------------------------------------------- 11 Ir 1 -4.326701733253667e+01 -4.326701733254479e+01 8.11440e-12 7.72999e-11 2 -4.470140067963595e+01 -4.470140067962268e+01 1.32658e-11 6.97042e-11 3 4.565003886241487e+01 4.565003886242050e+01 5.63460e-12 1.38620e-10 ----------------------------------------------------------------------------------------------------- 12 Ir 1 -1.572946215876109e+01 -1.572946215878622e+01 2.51212e-11 2.92715e-10 2 4.735321376266324e+01 4.735321376264955e+01 1.36922e-11 2.04992e-11 3 5.070472136249489e+01 5.070472136245672e+01 3.81704e-11 9.32232e-11 ----------------------------------------------------------------------------------------------------- 13 Ir 1 4.015954405282858e+01 4.015954405280930e+01 1.92841e-11 7.38609e-11 2 -2.923142663473991e+01 -2.923142663472691e+01 1.30065e-11 1.97759e-09 * 3 -5.172703896797765e+01 -5.172703896800005e+01 2.24034e-11 1.35962e-10 ----------------------------------------------------------------------------------------------------- 14 Ir 1 -4.890083563830115e+00 -4.890083563875014e+00 4.48992e-11 1.25041e-10 2 -5.704890280819235e+00 -5.704890280833740e+00 1.45048e-11 1.20100e-10 3 5.465797860128331e+00 5.465797860136982e+00 8.65086e-12 3.02320e-10 ----------------------------------------------------------------------------------------------------- 15 Ir 1 2.583166683416265e+01 2.583166683416862e+01 5.96501e-12 4.36557e-11 2 -4.793320897970572e+00 -4.793320897947809e+00 2.27631e-11 1.63982e-10 3 -4.116032484293312e+01 -4.116032484288672e+01 4.63984e-11 2.25391e-10 ----------------------------------------------------------------------------------------------------- 16 Ir 1 4.872350023561302e+01 4.872350023560493e+01 8.09308e-12 9.50564e-11 2 7.089753048571148e+01 7.089753048569843e+01 1.30598e-11 8.22240e-11 3 -5.800217328908159e+00 -5.800217328941837e+00 3.36779e-11 3.07521e-10 ----------------------------------------------------------------------------------------------------- 17 Ir 1 6.362359965424247e+00 6.362359965429030e+00 4.78284e-12 5.66986e-11 2 5.388248653179454e+00 5.388248653204615e+00 2.51612e-11 1.56387e-10 3 -3.953622225721602e+00 -3.953622225727332e+00 5.73008e-12 4.14464e-11 ----------------------------------------------------------------------------------------------------- 18 Ir 1 3.155534556857017e+01 3.155534556854365e+01 2.65246e-11 9.60725e-11 2 -5.260760085696595e+01 -5.260760085694948e+01 1.64633e-11 3.35774e-10 3 -4.514208491826325e+00 -4.514208491806802e+00 1.95230e-11 5.96980e-11 ----------------------------------------------------------------------------------------------------- 19 Ir 1 -6.020895739184951e+01 -6.020895739185602e+01 6.51568e-12 1.41718e-10 2 -4.407671680109049e+01 -4.407671680111631e+01 2.58140e-11 6.35367e-11 3 4.918528809759741e+00 4.918528809769722e+00 9.98046e-12 8.15668e-11 ----------------------------------------------------------------------------------------------------- 20 Ir 1 3.809796567757764e+00 3.809796567774121e+00 1.63567e-11 1.87376e-09 * 2 -2.004947960271559e+00 -2.004947960273597e+00 2.03748e-12 1.58553e-10 3 -4.786474761334515e+00 -4.786474761342830e+00 8.31513e-12 3.57971e-11 ----------------------------------------------------------------------------------------------------- 21 Ir 1 -9.072488947249074e+01 -9.072488947249602e+01 5.27223e-12 1.55012e-10 2 -7.607886075886533e+01 -7.607886075888958e+01 2.42437e-11 2.80750e-10 3 -9.434102980268214e+01 -9.434102980272020e+01 3.80567e-11 9.54685e-11 ----------------------------------------------------------------------------------------------------- 22 Ir 1 2.783193045213634e+01 2.783193045213511e+01 1.22924e-12 1.22089e-10 2 1.258537072524585e+02 1.258537072524365e+02 2.19416e-11 2.06569e-10 3 7.538508474366137e+01 7.538508474369097e+01 2.96012e-11 1.19584e-10 ----------------------------------------------------------------------------------------------------- 23 Ir 1 7.067203868151128e+01 7.067203868148258e+01 2.87059e-11 5.91740e-11 2 -1.466864818137280e+01 -1.466864818134734e+01 2.54676e-11 1.69784e-11 3 7.210807984605709e+01 7.210807984605908e+01 1.98952e-12 2.34621e-10 ----------------------------------------------------------------------------------------------------- 24 Ir 1 4.726771533898622e+01 4.726771533896533e+01 2.08900e-11 1.04663e-10 2 9.225885994030268e+01 9.225885994031574e+01 1.30598e-11 2.31978e-10 3 3.619536144056924e+01 3.619536144056681e+01 2.43716e-12 8.83347e-11 ----------------------------------------------------------------------------------------------------- 25 Ir 1 -3.639086531506131e+01 -3.639086531509034e+01 2.90328e-11 5.67226e-11 2 2.795129618194514e+01 2.795129618192594e+01 1.91989e-11 1.45352e-10 3 1.817231908220485e+01 1.817231908220318e+01 1.66622e-12 8.45901e-12 ----------------------------------------------------------------------------------------------------- 26 Ir 1 -1.298888077766992e+01 -1.298888077764766e+01 2.22666e-11 1.01899e-10 2 6.729580680303717e+00 6.729580680306299e+00 2.58193e-12 2.59618e-10 3 5.529008093962990e+00 5.529008093959241e+00 3.74811e-12 1.54277e-10 ----------------------------------------------------------------------------------------------------- 27 Ir 1 -1.042937083680304e+01 -1.042937083689852e+01 9.54792e-11 1.08951e-10 2 3.637522869921708e+01 3.637522869922027e+01 3.19034e-12 1.80052e-11 3 2.107337231123079e+01 2.107337231120628e+01 2.45066e-11 7.68061e-11 ----------------------------------------------------------------------------------------------------- 28 Ir 1 5.654330581513145e+00 5.654330581556177e+00 4.30322e-11 1.06474e-10 2 -6.212555253605807e+00 -6.212555253604806e+00 1.00098e-12 2.50271e-11 3 -6.366254864127868e+00 -6.366254864108147e+00 1.97202e-11 1.78213e-10 ----------------------------------------------------------------------------------------------------- 29 Ir 1 -6.196644414757174e+01 -6.196644414759722e+01 2.54801e-11 7.37543e-11 2 -6.671513297004377e+01 -6.671513297008939e+01 4.56168e-11 1.16074e-10 3 4.981922601472244e+01 4.981922601474082e+01 1.83817e-11 2.51710e-10 ----------------------------------------------------------------------------------------------------- 30 Ir 1 3.097214928097547e+01 3.097214928098165e+01 6.17462e-12 1.26768e-10 2 4.841842541151751e+01 4.841842541149590e+01 2.16076e-11 2.41855e-10 3 -7.159274096549419e+00 -7.159274096538099e+00 1.13198e-11 1.62907e-10 ----------------------------------------------------------------------------------------------------- 31 Ir 1 -7.939988818206881e+00 -7.939988818194274e+00 1.26068e-11 1.57564e-10 2 -1.667447429271926e+01 -1.667447429270797e+01 1.12941e-11 1.96614e-10 3 7.514051022961699e+00 7.514051022899466e+00 6.22329e-11 2.94369e-10 ----------------------------------------------------------------------------------------------------- 32 Ir 1 7.009824056346290e+00 7.009824056345581e+00 7.09655e-13 2.22523e-10 2 1.934728923819232e+00 1.934728923813238e+00 5.99321e-12 6.34832e-11 3 7.131969519512779e+00 7.131969519495762e+00 1.70175e-11 3.43521e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = --------------------------------- = 4.78481e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = K | a0 = 5.5835647583 | (Configuration in file "config-K.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 K 1 -2.254198601031824e+00 -2.254198601032388e+00 5.63993e-13 1.88725e-11 2 2.797977965872175e-01 2.797977965865584e-01 6.59084e-13 1.15213e-12 3 -2.536264583897481e+00 -2.536264583896820e+00 6.60361e-13 1.42863e-12 ----------------------------------------------------------------------------------------------------- 2 K 1 -2.380855792153624e+00 -2.380855792154410e+00 7.86038e-13 2.13474e-12 2 -3.670913385435535e+00 -3.670913385433161e+00 2.37410e-12 9.80371e-12 3 -2.303224497869468e-01 -2.303224497848736e-01 2.07320e-12 1.23175e-11 ----------------------------------------------------------------------------------------------------- 3 K 1 2.090742605917398e+00 2.090742605918378e+00 9.80105e-13 1.64202e-11 2 1.307130817437742e-01 1.307130817423245e-01 1.44976e-12 4.06658e-12 3 2.694216172274443e+00 2.694216172273153e+00 1.29008e-12 1.64291e-11 ----------------------------------------------------------------------------------------------------- 4 K 1 5.290117977178794e-01 5.290117977177343e-01 1.45106e-13 3.25462e-12 2 -7.757781378641939e+00 -7.757781378639895e+00 2.04370e-12 2.11182e-11 3 8.149837650817457e+00 8.149837650816966e+00 4.90274e-13 6.81233e-12 ----------------------------------------------------------------------------------------------------- 5 K 1 -1.339480917681983e+00 -1.339480917684967e+00 2.98361e-12 1.64178e-11 2 5.492762878152608e-01 5.492762878178084e-01 2.54752e-12 6.32827e-12 3 -1.296168160327292e+00 -1.296168160327347e+00 5.44009e-14 1.86671e-11 ----------------------------------------------------------------------------------------------------- 6 K 1 -6.575798645923292e-01 -6.575798645918162e-01 5.13034e-13 1.25506e-11 2 1.669392106157497e+00 1.669392106157904e+00 4.06786e-13 9.81415e-12 3 -4.967622972987795e+00 -4.967622972986681e+00 1.11378e-12 5.33706e-12 ----------------------------------------------------------------------------------------------------- 7 K 1 1.077565132898465e+00 1.077565132897701e+00 7.64278e-13 1.03868e-11 2 -3.070101083890625e+00 -3.070101083891855e+00 1.23013e-12 1.38005e-10 * 3 4.768385403464121e+00 4.768385403462377e+00 1.74438e-12 1.42943e-11 ----------------------------------------------------------------------------------------------------- 8 K 1 2.014192781109349e+00 2.014192781111257e+00 1.90870e-12 3.88178e-12 2 -6.431791852437018e+00 -6.431791852436706e+00 3.12639e-13 6.39133e-12 3 -1.054120846021272e+01 -1.054120846021227e+01 4.42313e-13 1.40705e-11 ----------------------------------------------------------------------------------------------------- 9 K 1 -1.551423209532953e+00 -1.551423209532152e+00 8.00471e-13 3.81029e-13 2 6.867477726505125e+00 6.867477726506258e+00 1.13332e-12 2.91500e-12 3 -7.745767718283098e+00 -7.745767718281498e+00 1.59961e-12 8.28226e-12 ----------------------------------------------------------------------------------------------------- 10 K 1 1.273878189984460e+00 1.273878189981140e+00 3.31979e-12 8.59268e-12 2 2.343234185399661e+00 2.343234185399287e+00 3.73923e-13 1.14628e-11 3 -1.582079562825175e+00 -1.582079562824351e+00 8.24230e-13 4.80016e-12 ----------------------------------------------------------------------------------------------------- 11 K 1 -3.376724635210190e+00 -3.376724635206919e+00 3.27116e-12 3.96616e-12 2 -1.970635446241293e+00 -1.970635446237794e+00 3.49853e-12 2.97673e-12 3 3.647410172150220e+00 3.647410172151701e+00 1.48104e-12 4.41780e-12 ----------------------------------------------------------------------------------------------------- 12 K 1 -4.084368717923744e+00 -4.084368717923789e+00 4.52971e-14 8.77698e-12 2 7.513382252686699e-01 7.513382252676137e-01 1.05616e-12 7.16316e-12 3 -3.746439394985714e+00 -3.746439394984538e+00 1.17684e-12 3.08065e-11 ----------------------------------------------------------------------------------------------------- 13 K 1 4.783017262966187e+00 4.783017262965637e+00 5.49782e-13 1.24798e-11 2 2.201473300878454e+00 2.201473300878006e+00 4.48530e-13 9.70601e-12 3 -1.731025488921156e+00 -1.731025488921182e+00 2.57572e-14 6.09957e-13 ----------------------------------------------------------------------------------------------------- 14 K 1 5.421784308124817e-01 5.421784308102839e-01 2.19780e-12 7.36344e-12 2 -4.744927452517184e-01 -4.744927452517941e-01 7.57172e-14 2.46941e-12 3 -4.641529208449720e-01 -4.641529208423952e-01 2.57677e-12 1.32803e-11 ----------------------------------------------------------------------------------------------------- 15 K 1 1.770264387407535e+00 1.770264387410672e+00 3.13638e-12 4.82281e-13 2 1.088061053389353e+01 1.088061053389585e+01 2.32880e-12 1.20668e-11 3 -6.384071827942841e+00 -6.384071827942678e+00 1.62537e-13 1.01688e-11 ----------------------------------------------------------------------------------------------------- 16 K 1 -1.343972545366039e+00 -1.343972545365148e+00 8.90843e-13 2.00793e-11 2 1.823978577582976e+00 1.823978577580210e+00 2.76623e-12 1.14500e-11 3 -7.188584748899216e-01 -7.188584748890768e-01 8.44769e-13 2.04292e-12 ----------------------------------------------------------------------------------------------------- 17 K 1 -2.163670377107283e+00 -2.163670377105464e+00 1.81899e-12 8.15348e-12 2 -6.179014334418278e-01 -6.179014334420979e-01 2.70117e-13 9.36795e-12 3 -1.623371454385512e+00 -1.623371454381896e+00 3.61600e-12 7.50799e-12 ----------------------------------------------------------------------------------------------------- 18 K 1 -5.550933355829583e+00 -5.550933355828665e+00 9.18376e-13 2.12301e-11 2 5.705584793828598e+00 5.705584793828613e+00 1.50990e-14 3.16875e-11 3 1.086697617617343e+00 1.086697617612980e+00 4.36273e-12 3.12292e-11 ----------------------------------------------------------------------------------------------------- 19 K 1 -1.722193563164650e+00 -1.722193563166269e+00 1.61959e-12 2.82352e-12 2 -3.069475629286464e+00 -3.069475629283827e+00 2.63789e-12 1.71045e-11 3 4.543050074504056e+00 4.543050074504519e+00 4.62741e-13 2.98641e-11 ----------------------------------------------------------------------------------------------------- 20 K 1 -1.477954621424299e+00 -1.477954621425618e+00 1.31850e-12 7.40507e-10 * 2 -2.393414599465300e+00 -2.393414599467949e+00 2.64899e-12 1.73666e-11 3 6.435328605492737e-01 6.435328605472813e-01 1.99241e-12 3.61811e-12 ----------------------------------------------------------------------------------------------------- 21 K 1 3.153120120097434e+00 3.153120120096059e+00 1.37490e-12 3.95746e-11 2 -2.068828864537451e+00 -2.068828864536827e+00 6.23945e-13 3.77096e-10 * 3 -2.236513634995887e+00 -2.236513634996257e+00 3.69482e-13 1.47984e-11 ----------------------------------------------------------------------------------------------------- 22 K 1 1.652761109170674e+00 1.652761109171077e+00 4.03677e-13 4.75500e-11 2 -9.331771988712953e+00 -9.331771988712395e+00 5.57776e-13 1.61204e-11 3 1.015200912716910e+01 1.015200912716969e+01 5.98632e-13 1.24203e-11 ----------------------------------------------------------------------------------------------------- 23 K 1 7.978608765374586e-01 7.978608765406185e-01 3.15992e-12 6.49503e-12 2 -2.568813582182003e-01 -2.568813582271132e-01 8.91293e-12 1.56863e-11 3 6.353773267493350e-02 6.353773266467164e-02 1.02619e-11 2.32238e-11 ----------------------------------------------------------------------------------------------------- 24 K 1 2.616821251820432e+00 2.616821251828788e+00 8.35643e-12 1.39111e-11 2 1.941025780799784e+00 1.941025780799557e+00 2.26708e-13 4.27598e-11 3 -1.470112451265903e-01 -1.470112451274773e-01 8.87096e-13 1.11991e-11 ----------------------------------------------------------------------------------------------------- 25 K 1 -1.409344708328193e+00 -1.409344708329884e+00 1.69131e-12 2.63749e-11 2 -4.967265010872938e+00 -4.967265010874486e+00 1.54809e-12 1.39799e-12 3 -3.546369414923209e+00 -3.546369414919829e+00 3.37996e-12 1.64500e-11 ----------------------------------------------------------------------------------------------------- 26 K 1 7.839348436275831e+00 7.839348436275979e+00 1.48326e-13 8.90932e-12 2 2.368885105629894e+00 2.368885105628172e+00 1.72218e-12 2.26179e-11 3 2.987773726925343e+00 2.987773726926524e+00 1.18128e-12 1.15218e-10 * ----------------------------------------------------------------------------------------------------- 27 K 1 1.683153823130954e+00 1.683153823131588e+00 6.34603e-13 6.37090e-12 2 2.025956025887830e+00 2.025956025888163e+00 3.33067e-13 2.14597e-11 3 -5.559127417128742e-01 -5.559127417116435e-01 1.23068e-12 2.78568e-11 ----------------------------------------------------------------------------------------------------- 28 K 1 -1.476731600630756e+00 -1.476731600629767e+00 9.88321e-13 2.73204e-12 2 2.935903870447074e+00 2.935903870447119e+00 4.44089e-14 3.60121e-11 3 4.171429028302700e+00 4.171429028302176e+00 5.24913e-13 1.01092e-11 ----------------------------------------------------------------------------------------------------- 29 K 1 5.233561007316086e-02 5.233561007660995e-02 3.44909e-12 1.61013e-11 2 5.159816133408102e+00 5.159816133406511e+00 1.59073e-12 1.61293e-11 3 8.214354601673724e+00 8.214354601675671e+00 1.94689e-12 5.22782e-12 ----------------------------------------------------------------------------------------------------- 30 K 1 6.499937127110441e+00 6.499937127118674e+00 8.23253e-12 5.16653e-12 2 1.905751775531286e+00 1.905751775531300e+00 1.33227e-14 2.21037e-11 3 -8.252812986996808e+00 -8.252812986996034e+00 7.74492e-13 3.22320e-11 ----------------------------------------------------------------------------------------------------- 31 K 1 6.314110876695098e-01 6.314110876714832e-01 1.97342e-12 2.19642e-11 2 -3.973586716095971e+00 -3.973586716098091e+00 2.12008e-12 2.22742e-11 3 1.552265075431097e+00 1.552265075429858e+00 1.23901e-12 1.65365e-11 ----------------------------------------------------------------------------------------------------- 32 K 1 -8.218167520722202e+00 -8.218167520720877e+00 1.32516e-12 1.61204e-11 2 5.146261851645011e-01 5.146261851472439e-01 1.72572e-11 3.36159e-11 3 5.631474250492189e+00 5.631474250490969e+00 1.21947e-12 3.52589e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 23, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.61508e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Kr | a0 = 3.19061470032 | (Configuration in file "config-Kr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Kr 1 -1.661783962131998e-02 -1.661783962154958e-02 2.29605e-13 5.38080e-13 2 -1.582016995095356e-01 -1.582016995095660e-01 3.03924e-14 8.31929e-12 * 3 -9.915882664256452e-02 -9.915882664257313e-02 8.60423e-15 4.05828e-13 ----------------------------------------------------------------------------------------------------- 2 Kr 1 -2.764196263120422e-01 -2.764196263119915e-01 5.07372e-14 7.10487e-13 2 -1.756321561129364e-01 -1.756321561129332e-01 3.24740e-15 9.76164e-14 3 -5.666702881651516e-02 -5.666702881650046e-02 1.46966e-14 8.20823e-13 ----------------------------------------------------------------------------------------------------- 3 Kr 1 -3.650785640074384e-01 -3.650785640073746e-01 6.38378e-14 2.39697e-13 2 -2.129718181184835e-01 -2.129718181183838e-01 9.97535e-14 2.46414e-13 3 -9.967083904914031e-02 -9.967083904906331e-02 7.70078e-14 6.47968e-13 ----------------------------------------------------------------------------------------------------- 4 Kr 1 -2.419700163444781e-01 -2.419700163445436e-01 6.55032e-14 6.29996e-13 2 -8.286090207922140e-01 -8.286090207921919e-01 2.20934e-14 5.21583e-13 3 -7.888410577124666e-01 -7.888410577125424e-01 7.58282e-14 3.05089e-13 ----------------------------------------------------------------------------------------------------- 5 Kr 1 -4.742747542223651e-01 -4.742747542224277e-01 6.25611e-14 2.03781e-13 2 1.391935387963061e-02 1.391935387959839e-02 3.22173e-14 4.34614e-13 3 -4.791709362940146e-01 -4.791709362939745e-01 4.01346e-14 8.51325e-12 * ----------------------------------------------------------------------------------------------------- 6 Kr 1 -2.897733735495983e-02 -2.897733735495251e-02 7.31706e-15 1.09573e-12 2 -4.772149260187186e-01 -4.772149260187550e-01 3.63598e-14 4.22939e-13 3 -5.289522651257693e-01 -5.289522651257268e-01 4.25215e-14 2.87326e-13 ----------------------------------------------------------------------------------------------------- 7 Kr 1 5.041518261643715e-01 5.041518261643655e-01 5.99520e-15 1.58540e-13 2 -3.871611017613292e-02 -3.871611017612524e-02 7.67442e-15 2.70027e-13 3 5.299543651154938e-01 5.299543651154606e-01 3.31957e-14 8.78519e-13 ----------------------------------------------------------------------------------------------------- 8 Kr 1 3.421904276283955e-01 3.421904276283538e-01 4.16334e-14 8.69860e-14 2 -2.622813725560824e-01 -2.622813725560025e-01 7.98805e-14 4.98435e-13 3 -3.833835362926694e-01 -3.833835362926891e-01 1.97065e-14 2.13829e-13 ----------------------------------------------------------------------------------------------------- 9 Kr 1 3.266841586604095e-02 3.266841586610547e-02 6.45248e-14 2.88380e-13 2 2.505779970289465e-02 2.505779970294584e-02 5.11917e-14 4.52867e-14 3 -3.185830585265034e-02 -3.185830585263403e-02 1.63133e-14 1.15128e-12 ----------------------------------------------------------------------------------------------------- 10 Kr 1 -2.785033764507788e-01 -2.785033764507550e-01 2.38698e-14 8.12128e-14 2 9.766797911544488e-03 9.766797911603942e-03 5.94542e-14 2.51400e-13 3 -2.581120576596594e-01 -2.581120576596542e-01 5.21805e-15 5.38458e-13 ----------------------------------------------------------------------------------------------------- 11 Kr 1 6.027628847878030e-01 6.027628847877970e-01 5.99520e-15 8.56537e-13 2 -1.352049421888797e-01 -1.352049421889137e-01 3.40561e-14 1.78269e-12 3 -9.243905364965000e-01 -9.243905364964986e-01 1.44329e-15 1.80855e-13 ----------------------------------------------------------------------------------------------------- 12 Kr 1 -1.818458638516511e-01 -1.818458638516006e-01 5.04319e-14 3.73035e-13 2 8.139685919132308e-01 8.139685919130494e-01 1.81410e-13 4.61520e-13 3 -7.421449257010924e-01 -7.421449257010874e-01 4.99600e-15 5.07372e-14 ----------------------------------------------------------------------------------------------------- 13 Kr 1 3.063748830360425e-01 3.063748830361332e-01 9.07607e-14 3.83416e-13 2 1.187921725116784e-01 1.187921725115977e-01 8.07132e-14 7.04631e-13 3 -2.707602177914871e-01 -2.707602177914286e-01 5.85088e-14 1.84186e-13 ----------------------------------------------------------------------------------------------------- 14 Kr 1 8.234703072541535e-02 8.234703072532430e-02 9.10522e-14 2.98747e-13 2 7.340547357787162e-03 7.340547357750365e-03 3.67970e-14 1.52438e-12 3 -6.906816563729941e-02 -6.906816563727622e-02 2.31898e-14 5.77038e-14 ----------------------------------------------------------------------------------------------------- 15 Kr 1 3.612567749166983e-02 3.612567749157036e-02 9.94690e-14 5.27977e-12 * 2 5.606083588109368e-01 5.606083588107418e-01 1.95066e-13 4.05898e-13 3 4.894636544329949e-01 4.894636544328066e-01 1.88238e-13 5.69655e-13 ----------------------------------------------------------------------------------------------------- 16 Kr 1 2.426935856548622e-01 2.426935856548303e-01 3.19189e-14 5.58525e-13 2 1.638039202190252e-01 1.638039202190429e-01 1.76248e-14 4.41730e-13 3 4.834093129784088e-01 4.834093129784371e-01 2.83107e-14 1.84686e-13 ----------------------------------------------------------------------------------------------------- 17 Kr 1 -5.082010136097179e-02 -5.082010136093908e-02 3.27099e-14 9.92109e-13 2 -1.267969129425276e-01 -1.267969129425404e-01 1.27398e-14 1.26726e-12 3 -2.457915004076651e-01 -2.457915004074777e-01 1.87322e-13 1.06690e-12 ----------------------------------------------------------------------------------------------------- 18 Kr 1 -1.138888875025805e+00 -1.138888875025800e+00 4.66294e-15 5.95080e-13 2 -7.555617130706168e-01 -7.555617130708059e-01 1.89071e-13 5.45564e-13 3 -6.487503903701507e-01 -6.487503903701914e-01 4.07452e-14 1.11178e-12 ----------------------------------------------------------------------------------------------------- 19 Kr 1 2.472738826183361e-01 2.472738826183272e-01 8.96505e-15 2.19602e-13 2 -3.005977654995340e-01 -3.005977654995619e-01 2.78111e-14 4.13891e-13 3 1.220993957128067e-01 1.220993957128241e-01 1.73750e-14 3.97862e-13 ----------------------------------------------------------------------------------------------------- 20 Kr 1 -6.342892876695115e-01 -6.342892876695174e-01 5.88418e-15 1.06137e-13 2 -3.841457278036332e-02 -3.841457278033043e-02 3.28834e-14 4.22717e-13 3 1.237436650290213e-01 1.237436650290074e-01 1.38917e-14 7.40935e-13 ----------------------------------------------------------------------------------------------------- 21 Kr 1 -8.007218633369387e-02 -8.007218633384382e-02 1.49949e-13 6.11608e-13 2 -8.164502986799829e-02 -8.164502986810994e-02 1.11647e-13 1.15254e-12 3 -9.754759126353453e-02 -9.754759126364045e-02 1.05915e-13 7.12076e-12 * ----------------------------------------------------------------------------------------------------- 22 Kr 1 3.595131358766064e-01 3.595131358767311e-01 1.24734e-13 2.18597e-12 2 -4.194909851494412e-01 -4.194909851494359e-01 5.27356e-15 2.82163e-13 3 -5.126612745460256e-02 -5.126612745456706e-02 3.54994e-14 5.29063e-13 ----------------------------------------------------------------------------------------------------- 23 Kr 1 2.450713567763315e-01 2.450713567762738e-01 5.77038e-14 3.53106e-13 2 7.216324542961712e-03 7.216324542720516e-03 2.41196e-13 4.22688e-13 3 2.396074515380466e-01 2.396074515380703e-01 2.36755e-14 2.88214e-13 ----------------------------------------------------------------------------------------------------- 24 Kr 1 5.160432361066501e-01 5.160432361067055e-01 5.54001e-14 1.04217e-12 2 -1.529913110061779e-01 -1.529913110063516e-01 1.73722e-13 1.94961e-12 3 6.140320313910325e-01 6.140320313909228e-01 1.09690e-13 5.52414e-12 * ----------------------------------------------------------------------------------------------------- 25 Kr 1 -7.389914890161282e-01 -7.389914890164251e-01 2.96874e-13 3.22964e-13 2 -1.037567623608583e-04 -1.037567623604458e-04 4.12566e-16 1.98736e-13 3 2.337659440075233e+00 2.337659440075160e+00 7.23865e-14 6.09734e-13 ----------------------------------------------------------------------------------------------------- 26 Kr 1 -2.707361730362452e-02 -2.707361730353062e-02 9.39041e-14 7.56888e-13 2 4.074529913436629e-01 4.074529913437863e-01 1.23346e-13 6.45317e-13 3 1.115136014274711e-01 1.115136014275618e-01 9.07052e-14 1.29083e-12 ----------------------------------------------------------------------------------------------------- 27 Kr 1 2.182767561328777e-01 2.182767561328106e-01 6.70852e-14 2.76917e-13 2 4.337478897170696e-01 4.337478897171078e-01 3.81917e-14 5.35127e-13 3 1.776823305748622e-01 1.776823305749571e-01 9.48963e-14 9.07247e-13 ----------------------------------------------------------------------------------------------------- 28 Kr 1 -7.819727960154210e-02 -7.819727960179529e-02 2.53186e-13 8.81656e-13 2 9.992070298450330e-02 9.992070298456449e-02 6.11872e-14 3.56271e-13 3 -2.013770942364439e-02 -2.013770942348947e-02 1.54921e-13 4.25927e-13 ----------------------------------------------------------------------------------------------------- 29 Kr 1 5.943068151891442e-01 5.943068151891302e-01 1.39888e-14 1.15463e-13 2 1.183655265416119e+00 1.183655265416146e+00 2.68674e-14 1.09690e-11 * 3 2.016338758868943e-01 2.016338758867423e-01 1.51990e-13 1.53097e-12 ----------------------------------------------------------------------------------------------------- 30 Kr 1 -5.878401879574613e-02 -5.878401879573580e-02 1.03320e-14 1.07865e-13 2 -3.504922577310084e-02 -3.504922577316895e-02 6.81122e-14 2.31738e-13 3 -1.102402756152275e-02 -1.102402756157077e-02 4.80258e-14 3.61416e-13 ----------------------------------------------------------------------------------------------------- 31 Kr 1 7.028021599507717e-02 7.028021599507343e-02 3.73312e-15 1.25687e-12 2 1.954084990913791e-01 1.954084990913693e-01 9.76996e-15 4.83447e-13 3 1.720399204121082e-01 1.720399204120580e-01 5.02098e-14 1.63530e-12 ----------------------------------------------------------------------------------------------------- 32 Kr 1 2.707241032224326e-01 2.707241032225367e-01 1.04139e-13 4.97491e-13 2 1.588241029226802e-01 1.588241029226173e-01 6.28386e-14 6.23668e-14 3 2.038570009785749e-01 2.038570009784230e-01 1.51906e-13 8.59313e-13 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 23, direction = 2: |F_model - F_numer| error = --------------------------------- = 3.34237e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = La | a0 = 5.69358253479 | (Configuration in file "config-La.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 La 1 -1.272456890537016e+01 -1.272456890537336e+01 3.20100e-12 5.05249e-11 2 -2.602569003450295e+00 -2.602569003433793e+00 1.65019e-11 8.70504e-12 3 -1.074405947097828e+01 -1.074405947096771e+01 1.05711e-11 8.78444e-11 ----------------------------------------------------------------------------------------------------- 2 La 1 -1.082033955052483e+01 -1.082033955051519e+01 9.63141e-12 8.50786e-11 2 -2.717697852032037e+01 -2.717697852031933e+01 1.03739e-12 7.07026e-11 3 -3.358720707307457e+01 -3.358720707306613e+01 8.44125e-12 1.02858e-10 ----------------------------------------------------------------------------------------------------- 3 La 1 9.096491048247922e+00 9.096491048249145e+00 1.22391e-12 6.80060e-11 2 -4.675850222695922e+00 -4.675850222686963e+00 8.95906e-12 8.28138e-11 3 1.802383543939904e+01 1.802383543940855e+01 9.51417e-12 2.08509e-11 ----------------------------------------------------------------------------------------------------- 4 La 1 -8.937085332935897e+00 -8.937085332932465e+00 3.43192e-12 6.41798e-11 2 -2.152786117941314e+01 -2.152786117941698e+01 3.83338e-12 1.27720e-11 3 2.001434712370181e+01 2.001434712369950e+01 2.30216e-12 2.59028e-11 ----------------------------------------------------------------------------------------------------- 5 La 1 -2.409480279491659e+01 -2.409480279492172e+01 5.12301e-12 4.03020e-11 2 -1.181596841065607e+01 -1.181596841065422e+01 1.85452e-12 3.73674e-11 3 -3.542911125182576e+01 -3.542911125183043e+01 4.67537e-12 1.60725e-11 ----------------------------------------------------------------------------------------------------- 6 La 1 9.570886485995974e+00 9.570886485998281e+00 2.30749e-12 5.25144e-11 2 -1.139817302666652e+01 -1.139817302668264e+01 1.61258e-11 1.38183e-11 3 -2.031447021947844e+01 -2.031447021947781e+01 6.28830e-13 3.68772e-11 ----------------------------------------------------------------------------------------------------- 7 La 1 2.503104114307821e+01 2.503104114307326e+01 4.94182e-12 1.90916e-10 2 -5.592967667327530e+00 -5.592967667326058e+00 1.47171e-12 9.52669e-11 3 2.575223992710955e+01 2.575223992711081e+01 1.26477e-12 2.11209e-11 ----------------------------------------------------------------------------------------------------- 8 La 1 8.355856649883750e+00 8.355856649882059e+00 1.69109e-12 5.25322e-11 2 -5.544009508572799e+00 -5.544009508587028e+00 1.42286e-11 3.45644e-11 3 3.038139988161884e+01 3.038139988161561e+01 3.22231e-12 5.44738e-11 ----------------------------------------------------------------------------------------------------- 9 La 1 -1.103436194437661e+01 -1.103436194436661e+01 9.99378e-12 1.74216e-10 2 2.237890718676321e+01 2.237890718676056e+01 2.65388e-12 6.45350e-11 3 -2.150038083921387e+01 -2.150038083920795e+01 5.91882e-12 1.82290e-11 ----------------------------------------------------------------------------------------------------- 10 La 1 3.553230197867983e+00 3.553230197872350e+00 4.36673e-12 2.26090e-11 2 -1.304117272331906e+00 -1.304117272320470e+00 1.14362e-11 3.71243e-11 3 1.661737818585792e+00 1.661737818581134e+00 4.65716e-12 8.78941e-11 ----------------------------------------------------------------------------------------------------- 11 La 1 -3.391071742057868e+01 -3.391071742058664e+01 7.96518e-12 1.33106e-10 2 3.185486065344425e+01 3.185486065344163e+01 2.62546e-12 2.84075e-11 3 3.691342756924388e+01 3.691342756924949e+01 5.60618e-12 1.47089e-10 ----------------------------------------------------------------------------------------------------- 12 La 1 -2.843230200523757e+00 -2.843230200520413e+00 3.34399e-12 2.83511e-11 2 5.772744355963764e+00 5.772744355941986e+00 2.17781e-11 2.95977e-11 3 -1.179234186245376e+01 -1.179234186245538e+01 1.61293e-12 1.45057e-11 ----------------------------------------------------------------------------------------------------- 13 La 1 3.721172508182536e+01 3.721172508187686e+01 5.15001e-11 4.90772e-11 2 2.317315500545727e+01 2.317315500545873e+01 1.46017e-12 1.15648e-10 3 -4.205365691084479e+01 -4.205365691085160e+01 6.80700e-12 7.43441e-11 ----------------------------------------------------------------------------------------------------- 14 La 1 -4.523566744432184e-01 -4.523566744429424e-01 2.76057e-13 7.81319e-12 2 -2.635795842146183e+00 -2.635795842149947e+00 3.76321e-12 2.80886e-12 3 6.154183073001718e-01 6.154183073005853e-01 4.13558e-13 3.91254e-11 ----------------------------------------------------------------------------------------------------- 15 La 1 9.733141298231878e+00 9.733141298210834e+00 2.10445e-11 4.61977e-11 2 3.337363779269328e+01 3.337363779268787e+01 5.40723e-12 1.07718e-11 3 -4.104398752139221e+00 -4.104398752135090e+00 4.13092e-12 4.13740e-11 ----------------------------------------------------------------------------------------------------- 16 La 1 -6.676957444431627e+00 -6.676957444430755e+00 8.72191e-13 5.56586e-11 2 9.815799797735851e+00 9.815799797747125e+00 1.12745e-11 8.13749e-12 3 -3.720553563870309e+00 -3.720553563876908e+00 6.59872e-12 6.85025e-11 ----------------------------------------------------------------------------------------------------- 17 La 1 -2.918941024482462e+00 -2.918941024488234e+00 5.77227e-12 1.56533e-11 2 -1.262010574080791e+01 -1.262010574081224e+01 4.32543e-12 3.41664e-11 3 -2.064208472158519e+01 -2.064208472158487e+01 3.26850e-13 1.07228e-10 ----------------------------------------------------------------------------------------------------- 18 La 1 -2.632192588033151e+01 -2.632192588035271e+01 2.12061e-11 3.01750e-10 * 2 -1.728205577357151e+01 -1.728205577356590e+01 5.60618e-12 2.62581e-11 3 9.586999155746513e+00 9.586999155747602e+00 1.08891e-12 5.23467e-10 * ----------------------------------------------------------------------------------------------------- 19 La 1 5.130169469108336e+00 5.130169469090615e+00 1.77209e-11 9.21840e-11 2 1.965884623207375e+00 1.965884623196825e+00 1.05500e-11 2.46337e-10 3 5.263823042165879e+00 5.263823042159305e+00 6.57430e-12 2.70814e-11 ----------------------------------------------------------------------------------------------------- 20 La 1 1.452650144927623e+00 1.452650144936529e+00 8.90621e-12 5.03775e-12 2 1.494713428972230e+01 1.494713428971352e+01 8.77520e-12 1.27788e-10 3 1.301540681426810e+01 1.301540681426188e+01 6.21903e-12 2.40501e-11 ----------------------------------------------------------------------------------------------------- 21 La 1 1.699968884290143e+00 1.699968884292899e+00 2.75624e-12 8.52010e-11 2 -1.636004177874912e+01 -1.636004177876335e+01 1.42322e-11 4.34746e-11 3 -1.413094465519824e+01 -1.413094465521249e+01 1.42499e-11 1.29763e-11 ----------------------------------------------------------------------------------------------------- 22 La 1 6.874713710589834e+00 6.874713710575215e+00 1.46185e-11 4.80060e-12 2 -1.802184167898297e+01 -1.802184167898810e+01 5.13012e-12 6.14833e-11 3 1.612671536001625e+01 1.612671536002566e+01 9.40759e-12 1.34541e-10 ----------------------------------------------------------------------------------------------------- 23 La 1 2.295918063399098e+00 2.295918063404220e+00 5.12124e-12 7.30629e-11 2 -2.988577287041279e-01 -2.988577286520013e-01 5.21266e-11 6.18450e-12 3 -4.252785493224646e-01 -4.252785493255148e-01 3.05023e-12 2.54237e-11 ----------------------------------------------------------------------------------------------------- 24 La 1 -1.720790477421287e+01 -1.720790477420846e+01 4.41247e-12 1.33703e-10 2 -4.711856518077424e-01 -4.711856518045816e-01 3.16086e-12 3.55310e-11 3 1.039618314128263e+01 1.039618314128352e+01 8.89955e-13 2.43521e-11 ----------------------------------------------------------------------------------------------------- 25 La 1 -2.177442685595377e+00 -2.177442685660673e+00 6.52967e-11 7.92881e-11 2 -1.067985663831692e+01 -1.067985663832589e+01 8.97593e-12 4.47137e-10 * 3 8.488512231992328e+00 8.488512231994743e+00 2.41585e-12 2.45560e-10 ----------------------------------------------------------------------------------------------------- 26 La 1 1.430515706300666e+01 1.430515706303121e+01 2.45439e-11 4.73435e-11 2 7.391472503689071e+00 7.391472503688028e+00 1.04361e-12 9.37108e-11 3 -7.157878627782167e+00 -7.157878627794308e+00 1.21414e-11 6.86446e-11 ----------------------------------------------------------------------------------------------------- 27 La 1 -1.545584679808648e+00 -1.545584679800245e+00 8.40261e-12 1.81845e-10 2 -1.006535504600446e+01 -1.006535504600940e+01 4.94005e-12 1.74776e-11 3 2.439030974666754e+00 2.439030974654601e+00 1.21534e-11 2.82521e-11 ----------------------------------------------------------------------------------------------------- 28 La 1 -7.208644561129316e+00 -7.208644561132302e+00 2.98606e-12 1.39329e-10 2 1.670769255214652e+00 1.670769255214236e+00 4.15668e-13 9.14380e-12 3 5.751622725877918e+00 5.751622725876042e+00 1.87583e-12 3.25162e-11 ----------------------------------------------------------------------------------------------------- 29 La 1 1.728689605363784e+01 1.728689605362952e+01 8.32401e-12 1.58114e-10 2 1.160778573584651e+01 1.160778573583509e+01 1.14220e-11 6.67040e-11 3 1.904729279401716e+01 1.904729279399524e+01 2.19202e-11 5.77742e-11 ----------------------------------------------------------------------------------------------------- 30 La 1 2.696305872102190e+01 2.696305872100995e+01 1.19513e-11 4.85478e-11 2 3.293012812205182e+00 3.293012812217193e+00 1.20108e-11 9.80243e-10 * 3 -2.464354033220260e+01 -2.464354033219841e+01 4.18510e-12 1.24338e-10 ----------------------------------------------------------------------------------------------------- 31 La 1 1.237571034926247e+01 1.237571034925911e+01 3.36442e-12 8.51923e-11 2 1.021694386333829e+01 1.021694386334718e+01 8.88889e-12 3.41416e-11 3 2.628549314718619e+00 2.628549314720246e+00 1.62714e-12 7.97717e-12 ----------------------------------------------------------------------------------------------------- 32 La 1 -2.206175049071340e+01 -2.206175049074424e+01 3.08411e-11 2.57465e-11 2 2.611482815244473e+00 2.611482815253397e+00 8.92353e-12 9.53038e-11 3 2.413936520825840e+01 2.413936520826524e+01 6.84608e-12 1.57634e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 23, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.74419e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Li | a0 = 3.52066898346 | (Configuration in file "config-Li.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 -1.243565151590001e+01 -1.243565151590114e+01 1.13332e-12 2.38032e-13 2 1.037016862960198e-01 1.037016862963834e-01 3.63667e-13 3.38302e-12 3 -1.173783991730161e+01 -1.173783991730183e+01 2.20268e-13 9.75220e-12 ----------------------------------------------------------------------------------------------------- 2 Li 1 -6.616975111572080e+01 -6.616975111572002e+01 7.81597e-13 6.31104e-11 2 -1.387586713828324e+02 -1.387586713828336e+02 1.19371e-12 4.72085e-11 3 -1.105201789607519e+02 -1.105201789607513e+02 6.39488e-13 4.12115e-13 ----------------------------------------------------------------------------------------------------- 3 Li 1 5.928087356703884e+00 5.928087356704368e+00 4.84057e-13 8.64198e-13 2 -1.970199143224209e+00 -1.970199143225981e+00 1.77258e-12 1.03555e-11 3 1.858479444107303e+01 1.858479444107241e+01 6.14619e-13 9.14469e-12 ----------------------------------------------------------------------------------------------------- 4 Li 1 -1.838699891308344e+01 -1.838699891308487e+01 1.42464e-12 1.06724e-11 2 -3.976641488680766e+01 -3.976641488680439e+01 3.26850e-12 3.63585e-11 3 4.811017756044474e+01 4.811017756044485e+01 1.13687e-13 1.39693e-10 * ----------------------------------------------------------------------------------------------------- 5 Li 1 -3.171492975290633e+01 -3.171492975290231e+01 4.01101e-12 3.04752e-11 2 -3.141846183540887e+01 -3.141846183540765e+01 1.22569e-12 3.96483e-12 3 -1.231598757336706e+01 -1.231598757336576e+01 1.30207e-12 5.12124e-12 ----------------------------------------------------------------------------------------------------- 6 Li 1 2.389011866717838e+01 2.389011866717439e+01 3.98970e-12 3.24256e-11 2 4.662189325070786e+01 4.662189325070857e+01 7.17648e-13 4.36984e-12 3 -3.428900731004570e+01 -3.428900731004356e+01 2.13873e-12 3.01128e-11 ----------------------------------------------------------------------------------------------------- 7 Li 1 1.297182486435667e+01 1.297182486435533e+01 1.34470e-12 9.25482e-11 2 -1.782042847181308e+01 -1.782042847181626e+01 3.17613e-12 1.84883e-11 3 3.399026829509348e+01 3.399026829509471e+01 1.22924e-12 9.67049e-12 ----------------------------------------------------------------------------------------------------- 8 Li 1 6.200402598552925e+01 6.200402598553814e+01 8.89600e-12 2.52882e-11 2 -5.307606086462423e+01 -5.307606086462418e+01 4.97380e-14 1.24203e-11 3 3.372467164806395e+01 3.372467164806219e+01 1.76215e-12 1.66743e-10 * ----------------------------------------------------------------------------------------------------- 9 Li 1 -1.406682523639292e+01 -1.406682523639661e+01 3.69127e-12 2.47624e-12 2 3.230939187760984e+01 3.230939187761213e+01 2.28795e-12 1.89644e-11 3 -3.943290693476168e+01 -3.943290693476398e+01 2.30926e-12 7.32570e-12 ----------------------------------------------------------------------------------------------------- 10 Li 1 7.918834072696461e+00 7.918834072695978e+00 4.82281e-13 4.03499e-12 2 6.062460364114927e+00 6.062460364114543e+00 3.84581e-13 4.44267e-12 3 -5.085822098390531e+00 -5.085822098390352e+00 1.78524e-13 1.20428e-11 ----------------------------------------------------------------------------------------------------- 11 Li 1 -5.638887067258468e+01 -5.638887067258828e+01 3.60245e-12 2.28937e-11 2 1.216218140364538e+02 1.216218140364582e+02 4.39115e-12 1.71099e-11 3 9.899310678192134e+01 9.899310678191917e+01 2.17426e-12 9.54969e-12 ----------------------------------------------------------------------------------------------------- 12 Li 1 -6.894894424871833e+01 -6.894894424871525e+01 3.08376e-12 3.79430e-11 2 3.325783226205252e+01 3.325783226204787e+01 4.65405e-12 1.42109e-11 3 -9.234105344182176e+01 -9.234105344183121e+01 9.45022e-12 5.83213e-11 ----------------------------------------------------------------------------------------------------- 13 Li 1 8.437380031365710e+01 8.437380031366045e+01 3.35376e-12 5.71276e-11 2 6.400438622498582e+01 6.400438622498443e+01 1.39266e-12 5.43707e-11 3 -5.567952892624476e+01 -5.567952892624142e+01 3.34666e-12 2.93454e-12 ----------------------------------------------------------------------------------------------------- 14 Li 1 -2.075106399436172e+00 -2.075106399434641e+00 1.53166e-12 3.04468e-12 2 -2.169514692870079e+00 -2.169514692870218e+00 1.39000e-13 1.04805e-12 3 2.050350928097775e+00 2.050350928099974e+00 2.19869e-12 3.90710e-12 ----------------------------------------------------------------------------------------------------- 15 Li 1 1.946674001376008e+01 1.946674001376076e+01 6.75016e-13 4.58193e-11 2 1.512383517713557e+00 1.512383517714142e+00 5.85754e-13 4.43912e-12 3 1.302969724680686e+01 1.302969724680898e+01 2.12097e-12 2.60645e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 2.471077996365691e+01 2.471077996365318e+01 3.72324e-12 2.10960e-11 2 1.132445829816640e+01 1.132445829816448e+01 1.91847e-12 1.02512e-10 3 -3.353732486016543e+01 -3.353732486015997e+01 5.46407e-12 3.98401e-11 ----------------------------------------------------------------------------------------------------- 17 Li 1 -2.589355055126436e+01 -2.589355055126605e+01 1.69464e-12 7.19069e-12 2 -2.848992117564366e+01 -2.848992117564485e+01 1.19371e-12 4.49418e-12 3 -4.921052086174853e+00 -4.921052086175282e+00 4.28990e-13 8.14993e-12 ----------------------------------------------------------------------------------------------------- 18 Li 1 2.264147267737486e+01 2.264147267737512e+01 2.66454e-13 7.42872e-12 2 3.138326489115148e+01 3.138326489114902e+01 2.45848e-12 5.67013e-12 3 -4.186644069213965e+00 -4.186644069214617e+00 6.52811e-13 3.71898e-11 ----------------------------------------------------------------------------------------------------- 19 Li 1 -1.615354104839140e+01 -1.615354104839011e+01 1.28608e-12 1.10028e-11 2 -3.468910041285899e+00 -3.468910041282579e+00 3.32001e-12 5.52980e-12 3 2.173813031774911e+01 2.173813031775016e+01 1.04805e-12 1.59375e-11 ----------------------------------------------------------------------------------------------------- 20 Li 1 -1.012351202474136e+01 -1.012351202474099e+01 3.73035e-13 2.64233e-11 2 2.784933230642335e+00 2.784933230643006e+00 6.71463e-13 1.09406e-11 3 1.491393914487376e+01 1.491393914487498e+01 1.22746e-12 1.03206e-12 ----------------------------------------------------------------------------------------------------- 21 Li 1 1.754524695924561e+01 1.754524695924481e+01 8.02913e-13 5.65947e-12 2 -4.014696672087219e+00 -4.014696672088015e+00 7.95808e-13 1.34035e-11 3 -1.890765517459585e+01 -1.890765517459544e+01 4.15668e-13 2.07372e-11 ----------------------------------------------------------------------------------------------------- 22 Li 1 5.513364420285739e+00 5.513364420285391e+00 3.48166e-13 4.00240e-11 2 4.409661354354426e+01 4.409661354355842e+01 1.41611e-11 5.10880e-12 3 -4.350071084245067e+01 -4.350071084244578e+01 4.88853e-12 2.50751e-11 ----------------------------------------------------------------------------------------------------- 23 Li 1 -1.973043429496854e+00 -1.973043429496413e+00 4.40981e-13 8.77365e-12 2 -4.187780752497739e+01 -4.187780752497457e+01 2.82085e-12 3.11431e-11 3 4.659666053284974e+01 4.659666053285096e+01 1.22213e-12 3.19389e-11 ----------------------------------------------------------------------------------------------------- 24 Li 1 -6.218668753102929e+00 -6.218668753104718e+00 1.78879e-12 2.00737e-11 2 2.483608937452331e+00 2.483608937447965e+00 4.36629e-12 4.99512e-11 3 -1.258212671278038e+00 -1.258212671277761e+00 2.76890e-13 6.19949e-13 ----------------------------------------------------------------------------------------------------- 25 Li 1 -2.020700238741524e+01 -2.020700238741255e+01 2.69296e-12 1.78666e-11 2 -4.573437694475424e+01 -4.573437694475120e+01 3.04112e-12 5.98277e-12 3 2.596509170188562e+01 2.596509170188877e+01 3.15836e-12 6.43041e-12 ----------------------------------------------------------------------------------------------------- 26 Li 1 5.629675505879371e+01 5.629675505878459e+01 9.11626e-12 5.31770e-11 2 1.597009610856325e+01 1.597009610856107e+01 2.17604e-12 2.12506e-11 3 8.366810734652159e+01 8.366810734651943e+01 2.16005e-12 3.40208e-11 ----------------------------------------------------------------------------------------------------- 27 Li 1 1.951616433335290e+01 1.951616433335365e+01 7.42517e-13 3.81100e-11 2 -1.419663956525862e+01 -1.419663956525714e+01 1.48503e-12 1.04237e-11 3 6.916906999595923e+00 6.916906999596126e+00 2.02505e-13 3.56160e-12 ----------------------------------------------------------------------------------------------------- 28 Li 1 -1.177337902308737e+01 -1.177337902308560e+01 1.76392e-12 2.10143e-12 2 1.229239674612299e+01 1.229239674612385e+01 8.57980e-13 2.50306e-11 3 6.865989483962315e-01 6.865989483958539e-01 3.77587e-13 3.56248e-12 ----------------------------------------------------------------------------------------------------- 29 Li 1 -7.409960762165785e+00 -7.409960762165675e+00 1.10134e-13 6.37623e-12 2 -8.925350332977366e+00 -8.925350332977422e+00 5.50671e-14 4.20641e-12 3 1.320896345200108e+01 1.320896345200040e+01 6.75016e-13 4.06430e-12 ----------------------------------------------------------------------------------------------------- 30 Li 1 1.028744334420396e+01 1.028744334420157e+01 2.39453e-12 3.28306e-11 2 3.635791799017916e+00 3.635791799016995e+00 9.20597e-13 4.00568e-12 3 -2.024973686951929e+00 -2.024973686951502e+00 4.27658e-13 7.64766e-12 ----------------------------------------------------------------------------------------------------- 31 Li 1 1.995650948042971e+00 1.995650948043160e+00 1.89404e-13 6.06493e-12 2 4.424067763836778e+00 4.424067763836467e+00 3.10862e-13 8.57625e-12 3 5.050493487334742e+00 5.050493487334878e+00 1.35891e-13 3.13518e-11 ----------------------------------------------------------------------------------------------------- 32 Li 1 -5.120573144430443e+00 -5.120573144430732e+00 2.88658e-13 1.08846e-11 2 -2.201641003867179e+00 -2.201641003867513e+00 3.33955e-13 4.81881e-12 3 2.510939720806791e+00 2.510939720805059e+00 1.73195e-12 1.69176e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = --------------------------------- = 3.50686e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Lr | a0 = 4.42833709717 | (Configuration in file "config-Lr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Lr 1 -1.039258640500482e+01 -1.039258640500648e+01 1.65379e-12 8.08065e-12 2 -2.054268456991201e+01 -2.054268456991272e+01 7.10543e-13 1.88294e-11 3 -7.671014872240145e+00 -7.671014872239167e+00 9.78773e-13 7.34612e-12 ----------------------------------------------------------------------------------------------------- 2 Lr 1 1.778362034705182e+01 1.778362034704995e+01 1.87228e-12 9.64206e-12 2 1.880920851649229e+01 1.880920851649843e+01 6.13909e-12 3.16192e-12 3 -4.925548965259194e+00 -4.925548965259376e+00 1.82077e-13 7.85860e-12 ----------------------------------------------------------------------------------------------------- 3 Lr 1 -9.791679240013016e+00 -9.791679240014046e+00 1.03029e-12 1.19922e-11 2 -1.807351662508819e+01 -1.807351662508511e+01 3.07665e-12 3.52713e-11 3 -1.333083150183666e+01 -1.333083150184125e+01 4.59721e-12 3.82681e-11 ----------------------------------------------------------------------------------------------------- 4 Lr 1 -1.312241550449856e+01 -1.312241550450056e+01 1.99485e-12 1.35607e-11 2 1.163624666034771e+01 1.163624666036086e+01 1.31468e-11 1.66480e-11 3 1.315343065164676e+01 1.315343065164769e+01 9.34364e-13 1.13705e-11 ----------------------------------------------------------------------------------------------------- 5 Lr 1 1.104891673787271e+01 1.104891673787240e+01 3.07310e-13 9.34186e-12 2 -1.010028979771246e+01 -1.010028979772230e+01 9.84635e-12 1.24043e-11 3 -3.011077486456807e+00 -3.011077486457706e+00 8.99281e-13 6.43432e-11 ----------------------------------------------------------------------------------------------------- 6 Lr 1 -2.424767819479554e+00 -2.424767819482516e+00 2.96252e-12 2.36744e-11 2 -3.964335042519951e+00 -3.964335042513098e+00 6.85274e-12 3.66795e-11 3 -3.277599500137578e+00 -3.277599500139392e+00 1.81499e-12 3.82538e-12 ----------------------------------------------------------------------------------------------------- 7 Lr 1 -5.672317232485816e-01 -5.672317232394789e-01 9.10272e-12 1.86354e-11 2 7.600136758625741e-01 7.600136758680892e-01 5.51514e-12 2.68700e-11 3 5.969967661790397e-01 5.969967661814766e-01 2.43683e-12 3.77176e-12 ----------------------------------------------------------------------------------------------------- 8 Lr 1 1.042181688167699e+01 1.042181688167631e+01 6.87450e-13 1.74598e-11 2 2.864047702077576e+01 2.864047702076756e+01 8.19611e-12 2.89724e-11 3 -1.692065569996992e+01 -1.692065569996810e+01 1.81899e-12 3.43725e-11 ----------------------------------------------------------------------------------------------------- 9 Lr 1 -7.599979948771299e+00 -7.599979948773594e+00 2.29505e-12 1.03242e-11 2 6.030840416056782e+00 6.030840416053274e+00 3.50830e-12 1.36682e-11 3 -3.405646375260512e+00 -3.405646375255674e+00 4.83835e-12 2.92824e-11 ----------------------------------------------------------------------------------------------------- 10 Lr 1 2.359831209920759e+00 2.359831209918626e+00 2.13340e-12 2.53628e-11 2 1.140296569303286e+00 1.140296569296725e+00 6.56120e-12 8.07021e-12 3 -1.526306029111497e+00 -1.526306029110108e+00 1.38933e-12 1.13725e-10 ----------------------------------------------------------------------------------------------------- 11 Lr 1 1.557416884373074e+01 1.557416884371947e+01 1.12745e-11 4.05667e-11 2 -2.151506289702405e+01 -2.151506289702492e+01 8.70415e-13 3.25606e-11 3 -1.300566314444422e+01 -1.300566314444242e+01 1.80478e-12 2.79101e-11 ----------------------------------------------------------------------------------------------------- 12 Lr 1 -1.197416421613329e+01 -1.197416421611902e+01 1.42766e-11 1.17701e-11 2 1.542066452523370e+01 1.542066452523393e+01 2.25597e-13 1.75220e-11 3 -2.033889908274332e+00 -2.033889908273896e+00 4.35652e-13 1.82454e-11 ----------------------------------------------------------------------------------------------------- 13 Lr 1 -4.230009676243935e+01 -4.230009676242739e+01 1.19584e-11 1.96252e-11 2 -3.788549194822181e+01 -3.788549194821722e+01 4.58300e-12 5.00222e-11 3 -5.946428131055099e+00 -5.946428131054655e+00 4.44089e-13 5.95346e-12 ----------------------------------------------------------------------------------------------------- 14 Lr 1 3.774977767587031e+01 3.774977767586604e+01 4.27036e-12 4.72411e-10 * 2 4.342982319394808e+01 4.342982319395662e+01 8.54072e-12 3.95843e-11 3 -6.729329141408824e+00 -6.729329141402515e+00 6.30873e-12 1.70823e-11 ----------------------------------------------------------------------------------------------------- 15 Lr 1 2.899389019211017e+00 2.899389019211549e+00 5.31575e-13 1.87867e-11 2 -7.013799128740517e+00 -7.013799128755454e+00 1.49374e-11 1.96154e-11 3 1.951286649452673e+01 1.951286649452597e+01 7.63833e-13 7.43903e-11 ----------------------------------------------------------------------------------------------------- 16 Lr 1 1.216158942887172e+01 1.216158942887193e+01 2.11386e-13 5.55218e-11 2 1.181987995968275e+01 1.181987995968262e+01 1.27898e-13 1.18856e-11 3 -2.049854074098029e+01 -2.049854074098234e+01 2.04992e-12 3.37366e-11 ----------------------------------------------------------------------------------------------------- 17 Lr 1 -4.342532239796671e+00 -4.342532239793290e+00 3.38130e-12 1.84901e-11 2 -1.697384888632327e+00 -1.697384888626277e+00 6.04983e-12 1.10503e-11 3 4.492919892924460e+00 4.492919892925248e+00 7.87814e-13 2.17373e-11 ----------------------------------------------------------------------------------------------------- 18 Lr 1 -1.107305524541908e+00 -1.107305524532237e+00 9.67071e-12 3.70153e-11 2 1.388737340071410e+01 1.388737340071351e+01 5.96856e-13 2.08509e-11 3 3.309065037052718e+00 3.309065037050201e+00 2.51710e-12 5.53460e-11 ----------------------------------------------------------------------------------------------------- 19 Lr 1 -3.692694500164725e+01 -3.692694500165107e+01 3.82272e-12 4.77414e-11 2 -9.682891941474139e+00 -9.682891941474091e+00 4.79616e-14 3.15605e-10 * 3 3.887013075869702e+01 3.887013075869002e+01 6.99885e-12 4.05365e-11 ----------------------------------------------------------------------------------------------------- 20 Lr 1 -6.865151889097046e+00 -6.865151889089260e+00 7.78577e-12 5.58433e-11 2 -5.288614161651394e+00 -5.288614161653810e+00 2.41585e-12 1.57385e-11 3 -4.439761314896145e-01 -4.439761314915886e-01 1.97409e-12 4.08646e-11 ----------------------------------------------------------------------------------------------------- 21 Lr 1 4.257281979179415e+01 4.257281979179339e+01 7.60281e-13 3.69411e-11 2 -1.457928751493035e+01 -1.457928751493700e+01 6.64890e-12 9.63318e-11 3 -1.595748453613483e+01 -1.595748453614141e+01 6.57430e-12 3.26157e-11 ----------------------------------------------------------------------------------------------------- 22 Lr 1 4.069386085791414e+00 4.069386085797351e+00 5.93747e-12 2.55049e-11 2 -1.180420736131204e+01 -1.180420736131150e+01 5.47118e-13 5.27987e-11 3 -2.192444675182999e+01 -2.192444675183456e+01 4.57234e-12 7.38325e-11 ----------------------------------------------------------------------------------------------------- 23 Lr 1 -2.018575813277405e-01 -2.018575813183963e-01 9.34416e-12 1.85944e-10 * 2 -9.089804773745012e-01 -9.089804773727475e-01 1.75371e-12 3.43754e-11 3 2.105341650686134e+00 2.105341650702233e+00 1.60996e-11 9.14602e-12 ----------------------------------------------------------------------------------------------------- 24 Lr 1 1.509050080694677e+01 1.509050080694381e+01 2.95763e-12 2.22045e-11 2 -2.271656958935963e+01 -2.271656958936271e+01 3.07665e-12 3.14344e-11 3 1.487915946622810e+00 1.487915946630071e+00 7.26130e-12 2.36420e-11 ----------------------------------------------------------------------------------------------------- 25 Lr 1 -3.608276610523315e+00 -3.608276610522369e+00 9.46798e-13 4.24425e-11 2 -9.569043915247745e+00 -9.569043915251541e+00 3.79607e-12 5.57456e-11 3 3.798374478998840e+00 3.798374478985022e+00 1.38174e-11 1.20995e-10 ----------------------------------------------------------------------------------------------------- 26 Lr 1 -6.105528090164776e+01 -6.105528090164766e+01 1.06581e-13 1.22505e-10 2 5.233693818677649e+01 5.233693818677426e+01 2.22400e-12 6.11209e-11 3 2.343003566985471e+01 2.343003566985076e+01 3.95417e-12 2.85389e-11 ----------------------------------------------------------------------------------------------------- 27 Lr 1 -1.255981786810405e+01 -1.255981786811317e+01 9.12159e-12 8.23022e-11 2 2.546056813388023e+01 2.546056813387749e+01 2.73914e-12 6.75193e-11 3 5.809099477468866e-01 5.809099477453815e-01 1.50513e-12 2.68242e-11 ----------------------------------------------------------------------------------------------------- 28 Lr 1 -1.395683670570591e+00 -1.395683670590350e+00 1.97589e-11 2.06215e-11 2 5.444874767210948e+00 5.444874767212328e+00 1.38023e-12 4.31815e-11 3 3.577953499196901e+00 3.577953499207132e+00 1.02314e-11 7.75087e-11 ----------------------------------------------------------------------------------------------------- 29 Lr 1 4.481515972322290e+01 4.481515972323180e+01 8.90310e-12 4.56666e-11 2 -6.061599931581414e+01 -6.061599931580432e+01 9.82681e-12 2.96296e-11 3 7.085115283977396e+00 7.085115283976149e+00 1.24700e-12 4.46431e-09 * ----------------------------------------------------------------------------------------------------- 30 Lr 1 1.340050884546856e+01 1.340050884547287e+01 4.31655e-12 4.54339e-11 2 -2.145997457794537e+00 -2.145997457788115e+00 6.42197e-12 3.30691e-11 3 -1.206136313875161e+01 -1.206136313877639e+01 2.47784e-11 9.71010e-11 ----------------------------------------------------------------------------------------------------- 31 Lr 1 8.128556658829671e+00 8.128556658838615e+00 8.94396e-12 5.51879e-11 2 1.948226068463656e+01 1.948226068464963e+01 1.30740e-11 3.03082e-11 3 1.684444681316603e+01 1.684444681317148e+01 5.45342e-12 2.37712e-11 ----------------------------------------------------------------------------------------------------- 32 Lr 1 -1.184026914941471e+01 -1.184026914942040e+01 5.68434e-12 2.92246e-11 2 3.804690921888557e+00 3.804690921893276e+00 4.71889e-12 5.10525e-12 3 1.382429916336467e+01 1.382429916334428e+01 2.03944e-11 2.88676e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 7, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.60476e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Lu | a0 = 5.14347743988 | (Configuration in file "config-Lu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Lu 1 -9.401372742611176e+00 -9.401372742607245e+00 3.93108e-12 6.97362e-11 2 -4.372258766071195e+00 -4.372258766066872e+00 4.32365e-12 6.15277e-11 3 -6.264285494893270e+00 -6.264285494894109e+00 8.39329e-13 8.27489e-11 ----------------------------------------------------------------------------------------------------- 2 Lu 1 1.622725682012585e+01 1.622725682012826e+01 2.40874e-12 1.47757e-11 2 4.989368224727016e+00 4.989368224723913e+00 3.10330e-12 3.98970e-12 3 -9.575386370656370e+00 -9.575386370664036e+00 7.66676e-12 2.32152e-11 ----------------------------------------------------------------------------------------------------- 3 Lu 1 9.152634614377165e+00 9.152634614375854e+00 1.31095e-12 1.06017e-10 2 -2.422937093916244e+00 -2.422937093919717e+00 3.47322e-12 1.61808e-11 3 7.231455541436050e+00 7.231455541432938e+00 3.11218e-12 4.52047e-11 ----------------------------------------------------------------------------------------------------- 4 Lu 1 -1.178789782618692e+01 -1.178789782618862e+01 1.69997e-12 3.15570e-11 2 -5.973581248619567e+00 -5.973581248614065e+00 5.50227e-12 1.22569e-11 3 1.254065375739798e+01 1.254065375739498e+01 3.00027e-12 4.74500e-11 ----------------------------------------------------------------------------------------------------- 5 Lu 1 -3.009556032758799e+00 -3.009556032759937e+00 1.13864e-12 3.08913e-11 2 -1.119091259176787e+00 -1.119091259174954e+00 1.83253e-12 3.71647e-11 3 -3.625780906225405e-01 -3.625780906155764e-01 6.96410e-12 3.30128e-11 ----------------------------------------------------------------------------------------------------- 6 Lu 1 -2.885327782920607e-01 -2.885327783080983e-01 1.60376e-11 3.58456e-11 2 7.713433058240550e+00 7.713433058243028e+00 2.47802e-12 5.26096e-09 * 3 -2.800326226557031e+00 -2.800326226557185e+00 1.53655e-13 4.84972e-11 ----------------------------------------------------------------------------------------------------- 7 Lu 1 2.932288852140435e+00 2.932288852142941e+00 2.50644e-12 1.60814e-11 2 -6.942835651777769e+00 -6.942835651783430e+00 5.66036e-12 5.06875e-11 3 5.547775555076297e+00 5.547775555079944e+00 3.64686e-12 6.33618e-11 ----------------------------------------------------------------------------------------------------- 8 Lu 1 -7.722808328448870e+00 -7.722808328452627e+00 3.75699e-12 2.47953e-11 2 9.959071818153980e+00 9.959071818151825e+00 2.15472e-12 1.38346e-10 3 -6.070659910213164e+00 -6.070659910214267e+00 1.10223e-12 8.01004e-11 ----------------------------------------------------------------------------------------------------- 9 Lu 1 -4.938327365054226e+00 -4.938327365061385e+00 7.15872e-12 5.93747e-11 2 -1.768196506879514e+01 -1.768196506879196e+01 3.17613e-12 2.67342e-11 3 -2.458715585503319e+01 -2.458715585503452e+01 1.33227e-12 1.49463e-11 ----------------------------------------------------------------------------------------------------- 10 Lu 1 -8.691213345291851e+00 -8.691213345287986e+00 3.86535e-12 8.49958e-10 * 2 1.924265661678951e+01 1.924265661678991e+01 4.01457e-13 5.24771e-11 3 -3.163988813264051e+00 -3.163988813274823e+00 1.07714e-11 6.60143e-11 ----------------------------------------------------------------------------------------------------- 11 Lu 1 -9.399330304418626e+00 -9.399330304412164e+00 6.46239e-12 5.88223e-11 2 -8.240342757771051e+00 -8.240342757775116e+00 4.06430e-12 3.96003e-11 3 -4.662906171909479e+00 -4.662906171912749e+00 3.27027e-12 7.49534e-12 ----------------------------------------------------------------------------------------------------- 12 Lu 1 -2.657849648632601e+00 -2.657849648629272e+00 3.32889e-12 2.40220e-10 * 2 2.024256929201590e+01 2.024256929201090e+01 5.00222e-12 2.77716e-11 3 2.038044958289653e+01 2.038044958289156e+01 4.97025e-12 1.88969e-11 ----------------------------------------------------------------------------------------------------- 13 Lu 1 1.451246558980834e+01 1.451246558980698e+01 1.36069e-12 3.08269e-11 2 -2.526371585669862e+01 -2.526371585671330e+01 1.46869e-11 3.21165e-11 3 -7.663582128711757e+00 -7.663582128708421e+00 3.33600e-12 2.21840e-11 ----------------------------------------------------------------------------------------------------- 14 Lu 1 7.422499956695965e+00 7.422499956692903e+00 3.06244e-12 1.59792e-11 2 3.493236219502405e+00 3.493236219507139e+00 4.73355e-12 2.57057e-11 3 -6.768371951617232e+00 -6.768371951624131e+00 6.89848e-12 7.30171e-11 ----------------------------------------------------------------------------------------------------- 15 Lu 1 1.161131527554191e+01 1.161131527554534e+01 3.42482e-12 1.82823e-11 2 -1.366277794730732e+01 -1.366277794730109e+01 6.22968e-12 2.78941e-11 3 -1.034532304536893e+00 -1.034532304528042e+00 8.85092e-12 7.70517e-12 ----------------------------------------------------------------------------------------------------- 16 Lu 1 -1.484277243271351e+01 -1.484277243270726e+01 6.25278e-12 4.75566e-11 2 2.318987352835070e+01 2.318987352834995e+01 7.49623e-13 9.77636e-11 3 6.795079553454829e+00 6.795079553455214e+00 3.85469e-13 5.99378e-11 ----------------------------------------------------------------------------------------------------- 17 Lu 1 -2.563140270015667e+00 -2.563140270015178e+00 4.88942e-13 4.35882e-11 2 -4.310892607667965e+00 -4.310892607675883e+00 7.91811e-12 5.35652e-11 3 -2.380741192813362e+00 -2.380741192812789e+00 5.72431e-13 1.55991e-11 ----------------------------------------------------------------------------------------------------- 18 Lu 1 1.025608278329938e+01 1.025608278331401e+01 1.46301e-11 2.88889e-10 * 2 -1.150977271616453e+00 -1.150977271628199e+00 1.17459e-11 3.79556e-11 3 1.746301002482486e+00 1.746301002488721e+00 6.23523e-12 1.03288e-11 ----------------------------------------------------------------------------------------------------- 19 Lu 1 4.072490091938838e+00 4.072490091929827e+00 9.01146e-12 2.55902e-11 2 -5.346829831889217e+00 -5.346829831889544e+00 3.26850e-13 4.22338e-11 3 8.035387852154111e-01 8.035387852141838e-01 1.22735e-12 2.80445e-11 ----------------------------------------------------------------------------------------------------- 20 Lu 1 -4.744204995836444e+00 -4.744204995833479e+00 2.96563e-12 3.82725e-11 2 6.683694080510351e+00 6.683694080504461e+00 5.89040e-12 1.86597e-11 3 4.799014701738389e+00 4.799014701746403e+00 8.01403e-12 1.72573e-11 ----------------------------------------------------------------------------------------------------- 21 Lu 1 -5.234884063015240e+00 -5.234884063015547e+00 3.06422e-13 6.21370e-11 2 -1.807786651829739e+01 -1.807786651829287e+01 4.52260e-12 2.48406e-11 3 -1.764843037743588e+01 -1.764843037742875e+01 7.12674e-12 9.81863e-11 ----------------------------------------------------------------------------------------------------- 22 Lu 1 4.674056933485857e+00 4.674056933488935e+00 3.07843e-12 2.43228e-11 2 -8.925947511008854e-01 -8.925947511022381e-01 1.35270e-12 3.13980e-11 3 -2.313281397381087e+00 -2.313281397381875e+00 7.88258e-13 3.12417e-11 ----------------------------------------------------------------------------------------------------- 23 Lu 1 1.119260648227218e+01 1.119260648227218e+01 8.88178e-15 4.98151e-10 * 2 -6.374462230681655e+00 -6.374462230673283e+00 8.37108e-12 2.65663e-11 3 5.126111200915034e+00 5.126111200915288e+00 2.54019e-13 1.53753e-11 ----------------------------------------------------------------------------------------------------- 24 Lu 1 -1.073450171001226e+01 -1.073450171001113e+01 1.13154e-12 8.10603e-10 * 2 2.244312426637757e+01 2.244312426638427e+01 6.70397e-12 5.20899e-11 3 1.493837920152418e+01 1.493837920152062e+01 3.56337e-12 2.67395e-11 ----------------------------------------------------------------------------------------------------- 25 Lu 1 -1.381818021517604e+01 -1.381818021516686e+01 9.17488e-12 4.63451e-12 2 6.663099225233314e+00 6.663099225235338e+00 2.02416e-12 7.01457e-11 3 -8.977773975242773e+00 -8.977773975245839e+00 3.06599e-12 1.80496e-11 ----------------------------------------------------------------------------------------------------- 26 Lu 1 9.968913188705486e-01 9.968913188639987e-01 6.54987e-12 6.44578e-11 2 5.590343195790104e+00 5.590343195797723e+00 7.61879e-12 3.78142e-11 3 3.006524474688850e+00 3.006524474686496e+00 2.35412e-12 8.22897e-12 ----------------------------------------------------------------------------------------------------- 27 Lu 1 1.146559051960380e+01 1.146559051960451e+01 7.08766e-13 2.44693e-11 2 -4.251469093464432e+00 -4.251469093463425e+00 1.00719e-12 4.32179e-11 3 8.547156036931707e+00 8.547156036932662e+00 9.55680e-13 5.33333e-11 ----------------------------------------------------------------------------------------------------- 28 Lu 1 -1.962838240100072e+00 -1.962838240103758e+00 3.68550e-12 5.48470e-11 2 1.908193204825485e+00 1.908193204830536e+00 5.05107e-12 2.12168e-11 3 -1.150289577695679e+00 -1.150289577713030e+00 1.73515e-11 1.14411e-10 ----------------------------------------------------------------------------------------------------- 29 Lu 1 9.314840147736362e+00 9.314840147739439e+00 3.07665e-12 1.26992e-11 2 -9.757370170593100e+00 -9.757370170579470e+00 1.36300e-11 2.08544e-11 3 1.119136552220190e+01 1.119136552218546e+01 1.64402e-11 7.15783e-11 ----------------------------------------------------------------------------------------------------- 30 Lu 1 5.502002209977512e+00 5.502002209969350e+00 8.16236e-12 9.13332e-11 2 -2.747298772367121e-01 -2.747298772468822e-01 1.01701e-11 4.90094e-11 3 -4.831425575149280e+00 -4.831425575152178e+00 2.89813e-12 1.84365e-10 * ----------------------------------------------------------------------------------------------------- 31 Lu 1 -7.694111355021678e-01 -7.694111354998324e-01 2.33535e-12 3.89452e-11 2 3.790031124228507e+00 3.790031124224524e+00 3.98215e-12 9.94631e-11 3 1.530906411966952e+00 1.530906411951257e+00 1.56950e-11 2.52771e-11 ----------------------------------------------------------------------------------------------------- 32 Lu 1 -6.766200161807622e+00 -6.766200161818933e+00 1.13110e-11 1.31379e-11 2 2.080041479361004e-01 2.080041479503848e-01 1.42844e-11 1.71608e-11 3 6.071004085806444e+00 6.071004085815299e+00 8.85514e-12 3.51648e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = --------------------------------- = 6.86738e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Md | a0 = 4.7584066391 | (Configuration in file "config-Md.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Md 1 -5.532251604835441e+00 -5.532251604844812e+00 9.37117e-12 6.91802e-12 2 -1.394275281340561e+00 -1.394275281341358e+00 7.97584e-13 1.92393e-11 3 -4.407466302944800e+00 -4.407466302946876e+00 2.07567e-12 2.24967e-11 ----------------------------------------------------------------------------------------------------- 2 Md 1 -1.147340708743843e+00 -1.147340708740653e+00 3.18945e-12 1.82392e-11 2 -5.119023648304390e-02 -5.119023647963501e-02 3.40889e-12 1.64855e-11 3 -1.342324773159481e+00 -1.342324773160171e+00 6.89448e-13 3.64064e-12 ----------------------------------------------------------------------------------------------------- 3 Md 1 8.335845011025340e+00 8.335845011028738e+00 3.39817e-12 8.40572e-12 2 -5.134642027767689e-01 -5.134642027778068e-01 1.03795e-12 1.06140e-11 3 2.280974436246156e+00 2.280974436247850e+00 1.69376e-12 6.68843e-12 ----------------------------------------------------------------------------------------------------- 4 Md 1 -1.248496126465325e-01 -1.248496126470769e-01 5.44439e-13 1.25046e-11 2 -9.813388497541151e-01 -9.813388497545864e-01 4.71290e-13 3.62055e-12 3 -1.829738006623398e+00 -1.829738006623682e+00 2.84439e-13 3.65019e-12 ----------------------------------------------------------------------------------------------------- 5 Md 1 -2.170557638939338e-01 -2.170557638958989e-01 1.96507e-12 1.01193e-11 2 -4.186534179652491e-02 -4.186534179453562e-02 1.98929e-12 3.78779e-11 3 -7.187381760571815e-02 -7.187381760578505e-02 6.69048e-14 1.57806e-11 ----------------------------------------------------------------------------------------------------- 6 Md 1 3.720262017994129e-01 3.720262017977938e-01 1.61904e-12 5.21377e-12 2 1.087440262945596e+01 1.087440262945921e+01 3.24185e-12 1.32410e-11 3 -1.253178379739398e+01 -1.253178379739390e+01 7.99361e-14 4.96136e-12 ----------------------------------------------------------------------------------------------------- 7 Md 1 -6.066566630922933e-01 -6.066566630944418e-01 2.14850e-12 1.31058e-11 2 -1.142864695195188e+01 -1.142864695195223e+01 3.49942e-13 2.16964e-11 3 1.183156838246989e+01 1.183156838247110e+01 1.20970e-12 1.33866e-11 ----------------------------------------------------------------------------------------------------- 8 Md 1 1.140383414468687e-01 1.140383414456645e-01 1.20426e-12 1.02981e-11 2 -1.560101818856612e+00 -1.560101818857608e+00 9.96092e-13 2.45681e-11 3 -2.726505295629611e+00 -2.726505295633068e+00 3.45723e-12 7.14140e-12 ----------------------------------------------------------------------------------------------------- 9 Md 1 -1.622770823955896e+00 -1.622770823956869e+00 9.72333e-13 3.92641e-12 2 -2.107924158543149e+00 -2.107924158540710e+00 2.43849e-12 8.94484e-12 3 -3.229685261391661e+00 -3.229685261390666e+00 9.95204e-13 1.34066e-11 ----------------------------------------------------------------------------------------------------- 10 Md 1 2.009294221351059e+00 2.009294221351234e+00 1.74971e-13 2.31415e-12 2 5.106140950147891e+00 5.106140950149651e+00 1.76037e-12 7.12603e-11 3 -7.891399735295625e+00 -7.891399735294896e+00 7.29194e-13 8.08154e-12 ----------------------------------------------------------------------------------------------------- 11 Md 1 3.985846801260521e+00 3.985846801262211e+00 1.69020e-12 8.25029e-12 2 -9.417023037821743e+00 -9.417023037820528e+00 1.21503e-12 2.38405e-11 3 5.285757032494290e+00 5.285757032494407e+00 1.17240e-13 4.70157e-11 ----------------------------------------------------------------------------------------------------- 12 Md 1 -6.393576762641562e+00 -6.393576762641072e+00 4.90274e-13 1.33671e-11 2 6.704023133128262e+00 6.704023133126090e+00 2.17160e-12 8.99547e-12 3 3.633723677268412e+00 3.633723677268475e+00 6.26166e-14 2.39684e-11 ----------------------------------------------------------------------------------------------------- 13 Md 1 4.216987518902171e+00 4.216987518903169e+00 9.97424e-13 8.52562e-12 2 2.188872105338368e+00 2.188872105338248e+00 1.19460e-13 4.66871e-12 3 -2.376381415267837e+00 -2.376381415267035e+00 8.01581e-13 5.97171e-11 ----------------------------------------------------------------------------------------------------- 14 Md 1 -6.889505133409648e-01 -6.889505133415891e-01 6.24278e-13 5.63516e-12 2 -6.596026519100516e-01 -6.596026519096038e-01 4.47864e-13 2.69729e-11 3 6.430400649210379e-01 6.430400649190989e-01 1.93900e-12 4.08262e-12 ----------------------------------------------------------------------------------------------------- 15 Md 1 8.223168886160573e-01 8.223168886137788e-01 2.27851e-12 3.90454e-12 2 1.627187928352308e+00 1.627187928352290e+00 1.82077e-14 8.06599e-12 3 -6.150649690907043e-01 -6.150649690925700e-01 1.86573e-12 1.22072e-11 ----------------------------------------------------------------------------------------------------- 16 Md 1 2.083996690549252e+00 2.083996690547539e+00 1.71330e-12 2.25060e-11 2 2.265548756883749e+00 2.265548756883799e+00 4.97380e-14 1.36753e-11 3 -1.154147263768700e+01 -1.154147263768581e+01 1.19016e-12 1.53262e-09 * ----------------------------------------------------------------------------------------------------- 17 Md 1 -3.344498024014604e+00 -3.344498024016027e+00 1.42286e-12 2.66014e-11 2 -4.523324439862766e-01 -4.523324439854786e-01 7.98028e-13 2.01119e-11 3 4.260189008749830e+00 4.260189008750088e+00 2.58460e-13 2.94476e-11 ----------------------------------------------------------------------------------------------------- 18 Md 1 -2.712355335342051e+00 -2.712355335343294e+00 1.24345e-12 1.27316e-11 2 -5.337219922944815e-01 -5.337219922941553e-01 3.26184e-13 1.53891e-11 3 2.845424014005409e+00 2.845424014003445e+00 1.96376e-12 1.84031e-11 ----------------------------------------------------------------------------------------------------- 19 Md 1 -2.844947543883420e+00 -2.844947543882551e+00 8.68638e-13 6.28386e-13 2 -4.810962359043993e-01 -4.810962359052921e-01 8.92786e-13 4.03093e-11 3 1.777267355824421e+00 1.777267355824327e+00 9.30367e-14 7.05924e-12 ----------------------------------------------------------------------------------------------------- 20 Md 1 1.324210868903566e-01 1.324210868856946e-01 4.66205e-12 7.35914e-12 2 2.356164694074425e-01 2.356164694089721e-01 1.52955e-12 1.09693e-11 3 -8.915697254868683e-01 -8.915697254862360e-01 6.32272e-13 1.45375e-11 ----------------------------------------------------------------------------------------------------- 21 Md 1 -2.633308666177211e+00 -2.633308666174858e+00 2.35234e-12 5.00933e-12 2 -4.041744697317670e+00 -4.041744697318211e+00 5.40901e-13 5.54845e-12 3 -4.298402061319961e+00 -4.298402061320609e+00 6.48370e-13 7.23066e-12 ----------------------------------------------------------------------------------------------------- 22 Md 1 5.019269422079171e+00 5.019269422083194e+00 4.02256e-12 2.03615e-11 2 3.896596097917932e+00 3.896596097918951e+00 1.01963e-12 4.91385e-12 3 7.364589893683359e-01 7.364589893681843e-01 1.51545e-13 3.15048e-12 ----------------------------------------------------------------------------------------------------- 23 Md 1 3.054956052106118e+00 3.054956052106499e+00 3.80584e-13 8.36398e-12 2 -1.804952526757847e+00 -1.804952526754280e+00 3.56692e-12 2.36247e-11 3 2.619464830773234e+00 2.619464830771915e+00 1.31939e-12 1.67519e-11 ----------------------------------------------------------------------------------------------------- 24 Md 1 -7.469114822643758e-01 -7.469114822705122e-01 6.13642e-12 2.46888e-11 2 -3.630813512973538e+00 -3.630813512975100e+00 1.56231e-12 1.89169e-11 3 4.973778926038547e-01 4.973778926034935e-01 3.61211e-13 3.05683e-11 ----------------------------------------------------------------------------------------------------- 25 Md 1 -1.069091580395212e+00 -1.069091580405517e+00 1.03049e-11 3.67593e-11 2 -1.116617945091928e+00 -1.116617945090654e+00 1.27431e-12 4.33804e-11 3 2.363542930829699e+00 2.363542930830195e+00 4.96048e-13 1.62714e-11 ----------------------------------------------------------------------------------------------------- 26 Md 1 -1.370432803634502e+01 -1.370432803635137e+01 6.35403e-12 4.48164e-09 * 2 9.261113955872064e+00 9.261113955866579e+00 5.48539e-12 1.10276e-11 3 8.090909233523165e+00 8.090909233524046e+00 8.81073e-13 2.72244e-11 ----------------------------------------------------------------------------------------------------- 27 Md 1 -4.679513615069543e+00 -4.679513615070430e+00 8.87290e-13 4.47642e-11 2 4.026765414431050e+00 4.026765414429915e+00 1.13420e-12 2.10845e-11 3 2.515938572468289e-01 2.515938572410600e-01 5.76889e-12 1.52784e-11 ----------------------------------------------------------------------------------------------------- 28 Md 1 5.101236488303748e-01 5.101236488349222e-01 4.54747e-12 2.89624e-12 2 3.741006647657306e-01 3.741006647556814e-01 1.00492e-11 1.53741e-10 * 3 3.508594695098489e-01 3.508594695134798e-01 3.63093e-12 1.31434e-12 ----------------------------------------------------------------------------------------------------- 29 Md 1 6.587551101980861e+00 6.587551101980122e+00 7.38964e-13 3.92681e-11 2 -1.153287053282049e+01 -1.153287053281773e+01 2.76046e-12 1.45697e-11 3 -2.750748053737008e-01 -2.750748053758921e-01 2.19136e-12 3.58249e-11 ----------------------------------------------------------------------------------------------------- 30 Md 1 8.568753301756718e+00 8.568753301755242e+00 1.47615e-12 1.30633e-11 2 1.766297353176337e+00 1.766297353176017e+00 3.20188e-13 3.34808e-11 3 5.405106861963154e+00 5.405106861971816e+00 8.66152e-12 3.13447e-11 ----------------------------------------------------------------------------------------------------- 31 Md 1 2.818044487046771e+00 2.818044487051236e+00 4.46487e-12 1.53153e-11 2 2.413584240930619e+00 2.413584240928791e+00 1.82787e-12 2.03539e-11 3 3.061441146514818e-02 3.061441146233282e-02 2.81536e-12 1.13791e-11 ----------------------------------------------------------------------------------------------------- 32 Md 1 -5.630640389991648e-01 -5.630640390015089e-01 2.34412e-12 1.28643e-11 2 1.009332718573362e+00 1.009332718571826e+00 1.53610e-12 8.87357e-12 3 1.124870155007626e+00 1.124870155008159e+00 5.32685e-13 3.47256e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 31, direction = 3: |F_model - F_numer| error = --------------------------------- = 9.19618e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mg | a0 = 3.87823104858 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 8.653104547560012e-02 8.653104547522997e-02 3.70148e-13 5.85823e-13 2 7.364301482843116e-02 7.364301482831656e-02 1.14603e-13 1.51434e-12 3 8.963787844775953e-02 8.963787844777148e-02 1.19488e-14 7.50608e-12 * ----------------------------------------------------------------------------------------------------- 2 Mg 1 -5.921270444287602e-01 -5.921270444288557e-01 9.54792e-14 1.05482e-12 2 -8.753432639250128e-01 -8.753432639248883e-01 1.24567e-13 4.61742e-13 3 -9.999287353175579e-01 -9.999287353175521e-01 5.77316e-15 7.73603e-13 ----------------------------------------------------------------------------------------------------- 3 Mg 1 7.797837296608100e-01 7.797837296607421e-01 6.79456e-14 9.41580e-13 2 -1.264993717973906e-01 -1.264993717974152e-01 2.46470e-14 8.11951e-12 * 3 -2.333528281596701e-01 -2.333528281596238e-01 4.63241e-14 3.15264e-12 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -1.354430791451566e+00 -1.354430791451642e+00 7.59393e-14 4.62741e-13 2 -1.012136462205584e-01 -1.012136462206227e-01 6.42542e-14 1.48240e-12 3 6.194259844544832e-01 6.194259844545563e-01 7.31637e-14 2.05769e-12 ----------------------------------------------------------------------------------------------------- 5 Mg 1 3.017362258136175e-01 3.017362258136177e-01 1.66533e-16 4.32043e-13 2 -3.204928207484347e-01 -3.204928207484445e-01 9.82547e-15 6.56974e-13 3 -1.683174610989082e-02 -1.683174611018091e-02 2.90087e-13 1.46716e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 6.410101669915179e-01 6.410101669915492e-01 3.13083e-14 2.77334e-13 2 4.551766006839402e-01 4.551766006839265e-01 1.37113e-14 1.81105e-12 3 -1.306302903144844e+00 -1.306302903144800e+00 4.35207e-14 1.37024e-12 ----------------------------------------------------------------------------------------------------- 7 Mg 1 2.249660321928040e-01 2.249660321928320e-01 2.80609e-14 3.63071e-13 2 -1.025452563077415e+00 -1.025452563077629e+00 2.13829e-13 1.61937e-12 3 7.965520052712344e-01 7.965520052711007e-01 1.33671e-13 1.04938e-12 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -5.998326905190063e-01 -5.998326905194122e-01 4.05898e-13 1.26567e-11 * 2 -1.311918955330298e+00 -1.311918955330333e+00 3.55271e-14 1.54254e-12 3 3.807720594324253e-01 3.807720594324984e-01 7.31637e-14 9.19043e-13 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.000440817361611e+00 -2.000440817361702e+00 9.05942e-14 1.35492e-12 2 -3.854613627528745e+00 -3.854613627528189e+00 5.56888e-13 1.70486e-12 3 -3.545985148826489e+00 -3.545985148826362e+00 1.27454e-13 1.14442e-12 ----------------------------------------------------------------------------------------------------- 10 Mg 1 5.724196334463263e-01 5.724196334460298e-01 2.96541e-13 6.31339e-12 * 2 8.261290150650046e+00 8.261290150650007e+00 3.90799e-14 1.00719e-12 3 -9.250368300808924e+00 -9.250368300809061e+00 1.36779e-13 4.25615e-12 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.573770705093948e+00 -1.573770705094091e+00 1.43219e-13 3.86802e-13 2 -8.093629562584617e+00 -8.093629562585679e+00 1.06226e-12 1.02318e-11 * 3 8.636780309981235e+00 8.636780309981319e+00 8.34888e-14 1.28075e-12 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -1.305176403419699e+00 -1.305176403419740e+00 4.10783e-14 7.16760e-13 2 3.188008376560485e+00 3.188008376560541e+00 5.55112e-14 1.61471e-12 3 3.788423968904818e+00 3.788423968904782e+00 3.64153e-14 1.21423e-11 * ----------------------------------------------------------------------------------------------------- 13 Mg 1 2.295713744394676e+00 2.295713744394719e+00 4.35207e-14 2.09610e-13 2 1.553211049712332e+00 1.553211049712127e+00 2.04503e-13 1.64757e-12 3 -2.131188961541449e+00 -2.131188961541378e+00 7.06102e-14 2.68674e-13 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -1.482881954478242e-01 -1.482881954480964e-01 2.72282e-13 1.30590e-13 2 5.806497870760444e-02 5.806497870749935e-02 1.05090e-13 1.00558e-13 3 -7.688593532146747e-02 -7.688593532156386e-02 9.63951e-14 1.22928e-12 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.153939879971357e-01 1.153939879970298e-01 1.05929e-13 2.38295e-13 2 -1.062442561696575e-02 -1.062442561692895e-02 3.68039e-14 3.04105e-12 3 3.777587721672815e-01 3.777587721671871e-01 9.44245e-14 4.20441e-13 ----------------------------------------------------------------------------------------------------- 16 Mg 1 3.182439902579666e+00 3.182439902579233e+00 4.33431e-13 2.12319e-12 2 1.545573803821583e+00 1.545573803821777e+00 1.93179e-13 1.22813e-12 3 2.063596577870366e+00 2.063596577870451e+00 8.52651e-14 5.56888e-13 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -5.638063524986897e-01 -5.638063524985110e-01 1.78746e-13 4.73510e-13 2 -4.611727338101909e-03 -4.611727338153626e-03 5.17173e-14 2.14103e-12 3 6.049908820602911e-01 6.049908820600174e-01 2.73670e-13 1.21558e-12 ----------------------------------------------------------------------------------------------------- 18 Mg 1 6.193968293399312e-01 6.193968293399807e-01 4.95159e-14 2.62013e-13 2 -2.519274609322693e+00 -2.519274609321796e+00 8.97060e-13 1.04006e-12 3 -2.642032920314577e+00 -2.642032920314536e+00 4.17444e-14 1.23279e-12 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -2.068363130867969e+00 -2.068363130868207e+00 2.37588e-13 1.16129e-12 2 -2.446855973557804e+00 -2.446855973557625e+00 1.78968e-13 1.78302e-12 3 -2.885442201913548e-02 -2.885442201919253e-02 5.70516e-14 5.56832e-13 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -9.797176362104429e-01 -9.797176362101782e-01 2.64788e-13 2.73970e-12 2 -1.213191763393785e-01 -1.213191763394280e-01 4.95715e-14 8.76424e-13 3 1.214262978543613e-01 1.214262978542935e-01 6.77930e-14 8.97019e-13 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.079340593633406e+00 -1.079340593633572e+00 1.65423e-13 8.00693e-13 2 -1.341987227841748e+00 -1.341987227841271e+00 4.76952e-13 2.58193e-12 3 -2.021691723439635e+00 -2.021691723439864e+00 2.29150e-13 7.93143e-13 ----------------------------------------------------------------------------------------------------- 22 Mg 1 1.055310619776968e+00 1.055310619777100e+00 1.31672e-13 6.32694e-12 * 2 2.651134951583030e+00 2.651134951583011e+00 1.86517e-14 1.74616e-12 3 -2.350177378154594e+00 -2.350177378154493e+00 1.00364e-13 3.89866e-12 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.431436219682527e+00 2.431436219682741e+00 2.14051e-13 1.32294e-12 2 -3.642498542669968e+00 -3.642498542669911e+00 5.68434e-14 2.64810e-12 3 2.899377947057896e+00 2.899377947057872e+00 2.39808e-14 1.45528e-12 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.556852806399486e-01 -1.556852806395016e-01 4.46948e-13 3.12828e-12 2 4.682259223150838e+00 4.682259223150612e+00 2.26485e-13 9.56568e-13 3 1.203535935757053e+00 1.203535935757042e+00 1.11022e-14 4.48086e-13 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -1.779758039759347e+00 -1.779758039759392e+00 4.46310e-14 2.60658e-12 2 -9.929364562637631e-01 -9.929364562636731e-01 9.00391e-14 7.63389e-13 3 -3.535887108182591e-01 -3.535887108183648e-01 1.05749e-13 4.49640e-13 ----------------------------------------------------------------------------------------------------- 26 Mg 1 1.856992414060910e+00 1.856992414060681e+00 2.28928e-13 1.70308e-12 2 1.368304645798046e+00 1.368304645798010e+00 3.66374e-14 2.64389e-12 3 -8.723106726755223e-01 -8.723106726753912e-01 1.31117e-13 2.03382e-12 ----------------------------------------------------------------------------------------------------- 27 Mg 1 7.128098445335488e-01 7.128098445336781e-01 1.29341e-13 2.08900e-12 2 2.345355009679262e+00 2.345355009679362e+00 9.99201e-14 6.30607e-13 3 2.949446751749867e+00 2.949446751749202e+00 6.65246e-13 1.01075e-12 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -5.713707005343130e-01 -5.713707005345187e-01 2.05613e-13 2.29017e-12 2 -5.486879534920107e-02 -5.486879534955721e-02 3.56139e-13 2.27825e-13 3 6.431520117953511e-01 6.431520117953708e-01 1.97620e-14 1.34825e-12 ----------------------------------------------------------------------------------------------------- 29 Mg 1 8.388515568628552e-02 8.388515568657536e-02 2.89838e-13 1.33768e-13 2 8.964083367539388e-01 8.964083367537765e-01 1.62315e-13 1.40910e-12 3 7.149249160227884e-01 7.149249160229116e-01 1.23235e-13 9.45688e-13 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -7.996535691508189e-02 -7.996535691508212e-02 2.35922e-16 1.32033e-12 2 6.373239007376771e-01 6.373239007378967e-01 2.19602e-13 3.03513e-12 3 -7.990874401589277e-01 -7.990874401587958e-01 1.31894e-13 9.14491e-13 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -6.115376103613798e-02 -6.115376103619831e-02 6.03267e-14 1.06213e-12 2 -8.192350259535122e-01 -8.192350259531243e-01 3.87912e-13 7.12097e-13 3 7.225568944617673e-01 7.225568944617584e-01 8.88178e-15 1.42730e-12 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -4.659805181457177e-02 -4.659805181444571e-02 1.26059e-13 1.41925e-12 2 -5.237827120160682e-02 -5.237827120153691e-02 6.99094e-14 3.35725e-13 3 1.622863352196600e-02 1.622863352180672e-02 1.59286e-13 1.04269e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 5, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.72345e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mn | a0 = 3.82322978973 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 -1.225604642725913e+00 -1.225604642725757e+00 1.56763e-13 9.55658e-12 2 -8.845107636809374e-01 -8.845107636804532e-01 4.84168e-13 9.26469e-11 * 3 7.780707533792209e-01 7.780707533762645e-01 2.95641e-12 2.03748e-12 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -2.327190491152602e+00 -2.327190491151445e+00 1.15730e-12 1.46549e-13 2 1.991400495266257e+01 1.991400495266203e+01 5.40012e-13 1.38591e-11 3 -1.689977094983555e+01 -1.689977094983815e+01 2.60414e-12 1.16849e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -1.029912927767441e+01 -1.029912927767493e+01 5.15143e-13 1.02141e-11 2 -1.313675983877639e+01 -1.313675983877570e+01 6.96332e-13 7.21201e-13 3 1.106150912289202e+01 1.106150912289258e+01 5.63105e-13 4.94715e-12 ----------------------------------------------------------------------------------------------------- 4 Mn 1 1.368796517164362e+00 1.368796517160188e+00 4.17399e-12 1.01050e-11 2 -1.106384506605538e-01 -1.106384506600073e-01 5.46549e-13 4.61513e-12 3 -9.485913600118046e-01 -9.485913600140488e-01 2.24420e-12 1.10925e-11 ----------------------------------------------------------------------------------------------------- 5 Mn 1 -2.513700487422779e-01 -2.513700487435998e-01 1.32194e-12 5.86231e-12 2 -8.049763571199051e+00 -8.049763571199113e+00 6.21725e-14 6.65068e-12 3 -2.716223878122233e+00 -2.716223878123619e+00 1.38556e-12 8.24230e-12 ----------------------------------------------------------------------------------------------------- 6 Mn 1 1.906712078348527e+01 1.906712078349436e+01 9.09139e-12 1.34719e-11 2 4.092738382102246e+00 4.092738382103967e+00 1.72040e-12 8.73168e-12 3 -1.858612285581033e+01 -1.858612285581188e+01 1.54898e-12 2.06839e-11 ----------------------------------------------------------------------------------------------------- 7 Mn 1 5.136388552441234e+00 5.136388552441542e+00 3.08198e-13 7.09033e-12 2 -2.104227145628162e+00 -2.104227145628097e+00 6.52811e-14 1.07812e-11 3 -3.686131296885655e-01 -3.686131296882870e-01 2.78555e-13 1.68524e-11 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -3.610373388235019e+01 -3.610373388235003e+01 1.56319e-13 7.99432e-11 * 2 -2.108394104528713e+01 -2.108394104528711e+01 2.48690e-14 7.24754e-12 3 1.103653655762691e+01 1.103653655762658e+01 3.30402e-13 5.67901e-12 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -8.986301229505529e-01 -8.986301229525725e-01 2.01961e-12 1.07642e-11 2 -1.342664502281080e+01 -1.342664502280908e+01 1.72840e-12 2.78391e-11 3 -1.621147851614478e+01 -1.621147851614688e+01 2.09965e-12 1.24487e-11 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -1.899828697724259e+00 -1.899828697724914e+00 6.55032e-13 5.36682e-12 2 4.004047054770184e+00 4.004047054772353e+00 2.16893e-12 1.94174e-11 3 -1.837463982362125e+00 -1.837463982359510e+00 2.61502e-12 2.36324e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -6.141223153045338e-01 -6.141223153046633e-01 1.29563e-13 1.25475e-09 * 2 3.924787881343311e+00 3.924787881341831e+00 1.47926e-12 1.52673e-11 3 -3.998595352325413e+00 -3.998595352320434e+00 4.97957e-12 8.99059e-12 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -5.637728576683156e+00 -5.637728576682064e+00 1.09157e-12 5.76161e-12 2 3.921745721781312e+01 3.921745721781148e+01 1.64135e-12 1.73443e-11 3 -1.308391790155038e+01 -1.308391790155312e+01 2.74447e-12 1.64135e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 -5.172186733589233e+00 -5.172186733591263e+00 2.03038e-12 1.17746e-11 2 -1.195360487784068e+01 -1.195360487783988e+01 7.95808e-13 1.09814e-11 3 -9.985637052486586e+00 -9.985637052486721e+00 1.35003e-13 3.85540e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 9.549174846016411e+00 9.549174846016092e+00 3.19744e-13 9.51772e-12 2 3.101445577113520e+00 3.101445577114837e+00 1.31672e-12 6.80078e-12 3 -3.826771008472117e+00 -3.826771008471132e+00 9.84546e-13 3.65574e-12 ----------------------------------------------------------------------------------------------------- 15 Mn 1 2.268679867900675e+01 2.268679867901158e+01 4.83524e-12 2.44000e-11 2 5.315866379174758e+01 5.315866379174052e+01 7.05569e-12 1.20792e-11 3 -3.445480248721810e+01 -3.445480248721900e+01 9.02389e-13 3.63087e-11 ----------------------------------------------------------------------------------------------------- 16 Mn 1 -4.654611717117716e+00 -4.654611717115275e+00 2.44160e-12 1.25890e-11 2 9.252389441792127e+00 9.252389441793992e+00 1.86517e-12 8.37908e-12 3 1.271277575989697e+01 1.271277575990351e+01 6.54410e-12 2.12133e-11 ----------------------------------------------------------------------------------------------------- 17 Mn 1 1.628782846613986e+00 1.628782846612964e+00 1.02274e-12 1.14095e-11 2 7.304910347187765e-01 7.304910347190459e-01 2.69340e-13 1.80443e-11 3 6.298189844596181e-01 6.298189844592145e-01 4.03677e-13 6.84286e-12 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -1.364835573567438e+01 -1.364835573566661e+01 7.76446e-12 1.23634e-11 2 -1.419003730818428e+01 -1.419003730818505e+01 7.67386e-13 2.27924e-11 3 3.917815848511310e+00 3.917815848512620e+00 1.31051e-12 8.07310e-12 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -2.139861922225886e+00 -2.139861922228242e+00 2.35545e-12 1.33533e-11 2 -2.312658449865761e+00 -2.312658449864935e+00 8.26006e-13 7.80043e-12 3 -9.749797037675564e-01 -9.749797037652614e-01 2.29494e-12 1.81248e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 1.048251982141666e+00 1.048251982140785e+00 8.80407e-13 1.11364e-11 2 7.953053549750038e-01 7.953053549758013e-01 7.97584e-13 6.31739e-12 3 -1.631235213066716e+00 -1.631235213066419e+00 2.97762e-13 1.99445e-11 ----------------------------------------------------------------------------------------------------- 21 Mn 1 5.206459514531055e+00 5.206459514532501e+00 1.44595e-12 2.35172e-11 2 1.928714396812934e-01 1.928714396839835e-01 2.69013e-12 3.42361e-11 3 1.369573807163471e+01 1.369573807163772e+01 3.00915e-12 1.84386e-11 ----------------------------------------------------------------------------------------------------- 22 Mn 1 1.324168552274413e+01 1.324168552274327e+01 8.59757e-13 9.00791e-12 2 -3.363549530282330e+01 -3.363549530282010e+01 3.19744e-12 1.48503e-11 3 3.190839013826220e+01 3.190839013826622e+01 4.02167e-12 1.19851e-10 * ----------------------------------------------------------------------------------------------------- 23 Mn 1 -4.651287324085737e-01 -4.651287324097559e-01 1.18222e-12 1.33875e-11 2 -5.276763790611754e-01 -5.276763790599414e-01 1.23401e-12 1.00365e-11 3 -2.668493666068142e-01 -2.668493666065819e-01 2.32314e-13 3.49820e-12 ----------------------------------------------------------------------------------------------------- 24 Mn 1 4.325195481137706e+00 4.325195481136221e+00 1.48503e-12 7.35856e-12 2 -3.805782565350261e+00 -3.805782565349636e+00 6.24834e-13 3.62892e-10 * 3 5.470374175407598e+00 5.470374175406862e+00 7.36300e-13 2.41860e-11 ----------------------------------------------------------------------------------------------------- 25 Mn 1 2.298003742634332e+00 2.298003742636630e+00 2.29772e-12 5.38058e-12 2 -3.145770050588788e+01 -3.145770050588491e+01 2.97007e-12 2.76401e-11 3 3.246524601807242e+01 3.246524601807170e+01 7.24754e-13 4.43379e-12 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -6.846946375107136e+00 -6.846946375105749e+00 1.38733e-12 7.72538e-12 2 3.901813066115118e+00 3.901813066114163e+00 9.54792e-13 1.70197e-11 3 -1.861942051979581e+01 -1.861942051979762e+01 1.81188e-12 3.62945e-11 ----------------------------------------------------------------------------------------------------- 27 Mn 1 -1.965166618016109e+01 -1.965166618016370e+01 2.61480e-12 1.53300e-11 2 -2.506397517683871e+01 -2.506397517684113e+01 2.42295e-12 7.98437e-11 * 3 6.291535613158691e+00 6.291535613159135e+00 4.44089e-13 9.26725e-12 ----------------------------------------------------------------------------------------------------- 28 Mn 1 9.787265632685567e-01 9.787265632674086e-01 1.14808e-12 1.63404e-11 2 -7.947549082119721e-01 -7.947549082112488e-01 7.23310e-13 5.77159e-11 * 3 -4.567621222538086e-01 -4.567621222547752e-01 9.66560e-13 1.45612e-11 ----------------------------------------------------------------------------------------------------- 29 Mn 1 8.956547113117529e-01 8.956547113143769e-01 2.62401e-12 2.28058e-11 2 1.798010063347370e+01 1.798010063347799e+01 4.29168e-12 8.74962e-11 * 3 4.420590039027013e+00 4.420590039026463e+00 5.50671e-13 4.26059e-12 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -1.926652435884227e+00 -1.926652435884849e+00 6.21947e-13 1.35247e-11 2 1.355897241683020e+01 1.355897241682669e+01 3.51186e-12 8.21210e-12 3 -1.494140612751282e+01 -1.494140612750979e+01 3.03046e-12 1.01412e-11 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -6.263588690245291e-01 -6.263588690251454e-01 6.16285e-13 9.40770e-12 2 -1.524988595361429e+01 -1.524988595361640e+01 2.11209e-12 2.86260e-11 3 1.357018394609598e+01 1.357018394609586e+01 1.19016e-13 3.89981e-11 ----------------------------------------------------------------------------------------------------- 32 Mn 1 2.695806701400348e+01 2.695806701400399e+01 5.11591e-13 7.37899e-12 2 2.396296902058260e+01 2.396296902058267e+01 7.10543e-14 1.68114e-11 3 1.185005649860681e+01 1.185005649860945e+01 2.63434e-12 1.35749e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.39478e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mo | a0 = 4.23580932617 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -1.181514393930873e+02 -1.181514393930929e+02 5.54223e-12 4.53895e-11 2 -1.617593864749066e+02 -1.617593864749067e+02 8.52651e-14 8.08313e-11 3 -5.725449105222228e+01 -5.725449105222517e+01 2.89191e-12 4.70024e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 1.608756015181668e+02 1.608756015181696e+02 2.75691e-12 6.89226e-11 2 1.280976885476075e+02 1.280976885476058e+02 1.76215e-12 8.00071e-11 3 -3.475833955349787e+01 -3.475833955350726e+01 9.39337e-12 3.79217e-11 ----------------------------------------------------------------------------------------------------- 3 Mo 1 -2.975919514634083e+01 -2.975919514636161e+01 2.07869e-11 7.58789e-11 2 -1.776616653894861e+01 -1.776616653895830e+01 9.69180e-12 2.28617e-11 3 5.324345855806359e+01 5.324345855807378e+01 1.01821e-11 1.01352e-10 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -2.390310455544251e+01 -2.390310455547283e+01 3.03118e-11 9.15925e-11 2 2.747872559472908e+01 2.747872559473097e+01 1.89715e-12 3.77156e-11 3 1.076593504941478e+02 1.076593504941448e+02 2.98428e-12 2.02178e-10 ----------------------------------------------------------------------------------------------------- 5 Mo 1 1.215998495736730e+01 1.215998495736913e+01 1.83320e-12 2.18368e-11 2 -1.831978919510977e+01 -1.831978919510417e+01 5.60263e-12 2.90505e-11 3 -3.208423735680224e+01 -3.208423735679576e+01 6.48015e-12 1.87136e-10 ----------------------------------------------------------------------------------------------------- 6 Mo 1 6.501400635843557e+01 6.501400635843868e+01 3.11218e-12 5.97254e-10 * 2 3.505196742233782e+01 3.505196742235427e+01 1.64562e-11 4.23626e-11 3 -6.875438597016402e+01 -6.875438597014708e+01 1.69393e-11 6.32667e-11 ----------------------------------------------------------------------------------------------------- 7 Mo 1 5.196577973601403e+00 5.196577973603560e+00 2.15650e-12 1.21254e-11 2 -1.450799550138851e+02 -1.450799550138733e+02 1.18234e-11 6.80416e-11 3 -1.059880063779656e+02 -1.059880063779768e+02 1.12550e-11 1.03199e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -5.258090581675116e+01 -5.258090581673223e+01 1.89360e-11 3.39497e-11 2 7.043426247795368e+00 7.043426247784834e+00 1.05347e-11 3.00622e-11 3 6.453932306632476e+01 6.453932306632156e+01 3.19744e-12 5.85629e-11 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -2.215545479214166e+01 -2.215545479216672e+01 2.50608e-11 1.57449e-10 2 3.904701180857547e+01 3.904701180857901e+01 3.54561e-12 4.82672e-11 3 -2.965089045900360e+01 -2.965089045899273e+01 1.08713e-11 1.31383e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -2.752401741926552e+02 -2.752401741925870e+02 6.82121e-11 9.03810e-11 2 2.495251746201772e+02 2.495251746201678e+02 9.40759e-12 1.14539e-10 3 -2.197708234104401e+02 -2.197708234104116e+02 2.85354e-11 8.71694e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -1.320036080580371e+02 -1.320036080580087e+02 2.84501e-11 1.46372e-10 2 -2.135414410853695e+02 -2.135414410853655e+02 4.06430e-12 1.74794e-10 3 1.803042528827249e+02 1.803042528827204e+02 4.49063e-12 5.16707e-11 ----------------------------------------------------------------------------------------------------- 12 Mo 1 4.873153505688053e+00 4.873153505697976e+00 9.92362e-12 3.17542e-11 2 1.154426916120089e+01 1.154426916119466e+01 6.23501e-12 1.19517e-10 3 -7.074934133975288e+00 -7.074934133981583e+00 6.29541e-12 5.09113e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 1.801951053241885e+02 1.801951053241982e+02 9.69180e-12 8.86189e-11 2 -2.071692268060763e+02 -2.071692268060709e+02 5.42855e-12 6.09361e-11 3 -1.431259478857026e+02 -1.431259478857067e+02 4.09273e-12 1.45434e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 2.788655721224978e+00 2.788655721240533e+00 1.55551e-11 1.16914e-10 2 1.953078318800994e+01 1.953078318800699e+01 2.94520e-12 3.23794e-11 3 -1.522580643927539e+01 -1.522580643928436e+01 8.97238e-12 7.06315e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 3.300909813496897e+01 3.300909813496367e+01 5.29354e-12 4.54676e-11 2 -4.283091816907655e+01 -4.283091816908406e+01 7.51044e-12 8.44622e-11 3 3.368057520821439e+01 3.368057520822583e+01 1.14326e-11 6.17604e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 1.972276784526878e+02 1.972276784527085e+02 2.07763e-11 8.51230e-11 2 1.656373774254826e+02 1.656373774255160e+02 3.34239e-11 2.11799e-10 3 1.814852948645902e+02 1.814852948645907e+02 4.54747e-13 3.78009e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -2.220848990490666e+01 -2.220848990492678e+01 2.01155e-11 6.01155e-11 2 -5.953925800885123e+01 -5.953925800884836e+01 2.87059e-12 2.51681e-10 3 -2.893664038447546e+01 -2.893664038447766e+01 2.19202e-12 2.84714e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 1.144278310454685e+02 1.144278310454629e+02 5.55644e-12 1.24771e-11 2 4.593465030244703e+01 4.593465030244292e+01 4.10694e-12 8.77520e-11 3 -1.359542748073052e+02 -1.359542748073657e+02 6.05098e-11 4.72085e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 1.746071612216106e+00 1.746071612220651e+00 4.54481e-12 6.70939e-11 2 -4.037273795501992e+01 -4.037273795503395e+01 1.40332e-11 7.89697e-11 3 3.535207396100719e+01 3.535207396097946e+01 2.77325e-11 1.42336e-10 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -1.143980333027797e+02 -1.143980333027756e+02 4.03588e-12 3.97193e-11 2 2.651658148003985e+01 2.651658148004026e+01 4.12115e-13 8.99192e-12 3 1.100386640835487e+02 1.100386640835448e+02 3.90799e-12 6.37215e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -2.583422563998465e+02 -2.583422563998606e+02 1.40403e-11 9.41895e-11 2 1.174844862126597e+01 1.174844862127712e+01 1.11520e-11 1.48111e-09 * 3 -2.714908362483911e+02 -2.714908362484184e+02 2.72848e-11 2.97177e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -4.885644253233315e-02 -4.885644253010760e-02 2.22555e-12 2.20362e-11 2 1.709245372015489e+02 1.709245372015459e+02 2.98428e-12 2.97575e-11 3 1.012935197183431e+02 1.012935197183367e+02 6.45173e-12 1.11669e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 2.495121634269464e+02 2.495121634269691e+02 2.26521e-11 4.05976e-10 * 2 -3.626612531600377e+01 -3.626612531601437e+01 1.06084e-11 2.54730e-11 3 2.691831790805604e+02 2.691831790805515e+02 8.86757e-12 1.37220e-10 ----------------------------------------------------------------------------------------------------- 24 Mo 1 5.443958510276714e+01 5.443958510276702e+01 1.20792e-13 1.71099e-11 2 -4.738395874506337e+01 -4.738395874508067e+01 1.73017e-11 5.09743e-11 3 2.860238024952696e+01 2.860238024952187e+01 5.09104e-12 5.03277e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 5.436515578444047e+00 5.436515578453989e+00 9.94138e-12 1.24025e-11 2 -1.432982084171567e+01 -1.432982084172083e+01 5.16565e-12 2.29834e-10 3 1.197368821440375e+01 1.197368821439094e+01 1.28111e-11 5.39249e-11 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -5.376514161859741e+01 -5.376514161859671e+01 7.03437e-13 7.50973e-11 2 8.063812606989270e+00 8.063812606985435e+00 3.83515e-12 8.61444e-11 3 -6.419834121929895e+01 -6.419834121935065e+01 5.16991e-11 1.71653e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 -5.214416658318669e+01 -5.214416658319553e+01 8.84626e-12 8.00853e-11 2 3.775320256152368e+01 3.775320256153611e+01 1.24345e-11 1.39444e-10 3 2.118753181574560e+01 2.118753181572452e+01 2.10854e-11 1.17858e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -6.984658837863014e+00 -6.984658837871611e+00 8.59668e-12 3.42695e-11 2 -4.579427030784876e+00 -4.579427030791374e+00 6.49791e-12 1.13778e-10 3 4.284653089569616e+00 4.284653089581441e+00 1.18252e-11 9.24745e-11 ----------------------------------------------------------------------------------------------------- 29 Mo 1 6.723098404399119e+00 6.723098404400520e+00 1.40155e-12 1.26183e-10 2 -8.655109887909762e+01 -8.655109887910766e+01 1.00329e-11 1.16771e-10 3 -1.431667929875510e+02 -1.431667929875659e+02 1.48077e-11 1.44695e-09 * ----------------------------------------------------------------------------------------------------- 30 Mo 1 1.153601139648261e+00 1.153601139658469e+00 1.02078e-11 7.10907e-11 2 1.095057800105440e+01 1.095057800105832e+01 3.92575e-12 7.95097e-12 3 1.874893615620778e+01 1.874893615619844e+01 9.34719e-12 1.31415e-10 ----------------------------------------------------------------------------------------------------- 31 Mo 1 1.661691898434599e+01 1.661691898434475e+01 1.24700e-12 4.55529e-11 2 -5.391660748866867e+00 -5.391660748869774e+00 2.90701e-12 1.05477e-10 3 3.793348180753144e+00 3.793348180757151e+00 4.00746e-12 1.27591e-11 ----------------------------------------------------------------------------------------------------- 32 Mo 1 5.028983780360299e+01 5.028983780361277e+01 9.78417e-12 9.57243e-11 2 1.060327360179908e+02 1.060327360179813e+02 9.45022e-12 1.89146e-11 3 1.320645186623388e+02 1.320645186623492e+02 1.04023e-11 6.56826e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = --------------------------------- = 4.55528e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mt | a0 = 3.54817771912 | (Configuration in file "config-Mt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mt 1 -1.119506689168207e+02 -1.119506689168188e+02 1.87583e-12 1.35856e-11 2 -1.286751290324384e+02 -1.286751290324505e+02 1.21076e-11 3.49587e-11 3 -3.372264587064226e+01 -3.372264587065133e+01 9.07363e-12 5.14575e-11 ----------------------------------------------------------------------------------------------------- 2 Mt 1 1.112443788789104e+02 1.112443788789069e+02 3.46745e-12 5.58487e-12 2 2.053884680412442e+02 2.053884680412413e+02 2.89901e-12 9.48148e-11 3 -1.061145983067289e+02 -1.061145983067325e+02 3.58114e-12 2.71996e-11 ----------------------------------------------------------------------------------------------------- 3 Mt 1 2.174810927606241e+01 2.174810927606213e+01 2.77112e-13 6.45777e-11 2 -1.007515406842783e+02 -1.007515406842767e+02 1.59162e-12 1.62714e-11 3 1.139084830120244e+02 1.139084830120259e+02 1.50635e-12 2.85922e-11 ----------------------------------------------------------------------------------------------------- 4 Mt 1 -3.376240850778795e+01 -3.376240850778967e+01 1.72662e-12 7.37543e-11 2 4.203613170581090e+01 4.203613170580928e+01 1.62714e-12 2.67235e-11 3 1.406166853997524e+01 1.406166853998809e+01 1.28555e-11 1.03562e-11 ----------------------------------------------------------------------------------------------------- 5 Mt 1 -7.567372908357576e+01 -7.567372908358732e+01 1.15534e-11 9.15179e-12 2 -8.953133414330243e+01 -8.953133414329983e+01 2.60059e-12 7.50191e-11 3 -9.020276551323533e+00 -9.020276551320112e+00 3.42126e-12 3.35536e-11 ----------------------------------------------------------------------------------------------------- 6 Mt 1 8.939810770430265e+01 8.939810770430270e+01 5.68434e-14 6.36078e-11 2 9.453446333808550e+01 9.453446333809833e+01 1.28324e-11 3.76019e-11 3 -1.528426833051093e+01 -1.528426833051708e+01 6.14619e-12 5.29781e-11 ----------------------------------------------------------------------------------------------------- 7 Mt 1 5.217350535922865e+01 5.217350535922510e+01 3.54561e-12 6.82263e-11 2 -1.412205584021045e+02 -1.412205584021368e+02 3.22871e-11 5.59055e-11 3 -7.598396862690775e+01 -7.598396862692400e+01 1.62430e-11 7.68807e-12 ----------------------------------------------------------------------------------------------------- 8 Mt 1 -1.537533242125458e+02 -1.537533242125532e+02 7.38964e-12 9.27400e-11 2 5.141610167245280e+01 5.141610167240524e+01 4.75566e-11 7.65610e-11 3 -2.302097329018447e+02 -2.302097329018524e+02 7.70228e-12 2.16289e-11 ----------------------------------------------------------------------------------------------------- 9 Mt 1 -1.638268910742151e+02 -1.638268910742135e+02 1.62004e-12 9.43601e-12 2 -1.712655494425343e+02 -1.712655494425688e+02 3.44187e-11 9.29390e-11 3 -3.674808115120108e+01 -3.674808115121573e+01 1.46514e-11 3.11573e-11 ----------------------------------------------------------------------------------------------------- 10 Mt 1 1.677931921917944e+02 1.677931921918165e+02 2.20552e-11 1.90994e-11 2 1.406119948059499e+02 1.406119948059279e+02 2.19700e-11 1.64164e-10 3 -2.468671089206331e+01 -2.468671089206619e+01 2.87770e-12 1.85167e-11 ----------------------------------------------------------------------------------------------------- 11 Mt 1 -1.996020507668618e+01 -1.996020507665821e+01 2.79670e-11 4.79865e-11 2 8.227472897621489e+01 8.227472897623328e+01 1.83888e-11 3.16760e-11 3 -5.672540313410796e+01 -5.672540313410940e+01 1.43530e-12 4.04157e-11 ----------------------------------------------------------------------------------------------------- 12 Mt 1 -1.960012052102910e+01 -1.960012052104025e+01 1.11413e-11 4.53753e-11 2 3.380619772534266e+01 3.380619772534000e+01 2.65743e-12 2.15294e-11 3 4.885822164067308e+01 4.885822164066317e+01 9.91207e-12 3.11573e-11 ----------------------------------------------------------------------------------------------------- 13 Mt 1 2.256241724221905e+01 2.256241724221912e+01 6.75016e-14 3.99680e-11 2 6.969488806333568e+00 6.969488806340363e+00 6.79456e-12 4.44551e-11 3 -9.050336056947994e+00 -9.050336056947977e+00 1.77636e-14 3.52092e-11 ----------------------------------------------------------------------------------------------------- 14 Mt 1 -5.846789592631941e+00 -5.846789592621620e+00 1.03215e-11 2.75664e-11 2 2.357864365442613e+00 2.357864365436803e+00 5.80958e-12 5.03779e-11 3 -2.314029959600331e+00 -2.314029959600961e+00 6.30163e-13 2.50200e-12 ----------------------------------------------------------------------------------------------------- 15 Mt 1 4.176006439203816e+00 4.176006439213991e+00 1.01750e-11 2.60352e-11 2 -4.623863670881109e+01 -4.623863670881307e+01 1.98241e-12 3.96696e-11 3 -4.202092561733853e+01 -4.202092561733289e+01 5.64171e-12 9.65983e-11 ----------------------------------------------------------------------------------------------------- 16 Mt 1 -4.938331077186227e+01 -4.938331077187325e+01 1.09850e-11 7.28448e-11 2 -4.114266565407003e+00 -4.114266565400754e+00 6.24922e-12 2.19176e-11 3 -3.491538085935659e+01 -3.491538085935485e+01 1.73372e-12 1.26555e-10 ----------------------------------------------------------------------------------------------------- 17 Mt 1 1.216513297509767e+00 1.216513297517483e+00 7.71605e-12 1.07256e-10 2 -2.099354778987812e+01 -2.099354778987438e+01 3.74456e-12 4.18794e-11 3 3.283688649114457e+01 3.283688649114099e+01 3.58114e-12 3.47242e-11 ----------------------------------------------------------------------------------------------------- 18 Mt 1 -1.489490782768889e+02 -1.489490782768932e+02 4.34852e-12 6.56257e-11 2 -1.789875552878916e+02 -1.789875552879011e+02 9.46443e-12 8.15703e-11 3 1.073943870409914e+02 1.073943870410294e+02 3.79572e-11 4.09983e-11 ----------------------------------------------------------------------------------------------------- 19 Mt 1 -6.180297669705283e+00 -6.180297669697518e+00 7.76446e-12 1.62848e-11 2 5.150674322854601e+00 5.150674322843837e+00 1.07647e-11 5.56062e-11 3 -2.247884071345370e+00 -2.247884071345482e+00 1.12355e-13 2.38569e-11 ----------------------------------------------------------------------------------------------------- 20 Mt 1 -1.275608199518680e+02 -1.275608199518795e+02 1.14255e-11 8.33751e-11 2 -1.140588555975539e+02 -1.140588555975606e+02 6.72173e-12 2.04778e-11 3 -1.152177154582206e+01 -1.152177154583138e+01 9.31877e-12 4.76881e-11 ----------------------------------------------------------------------------------------------------- 21 Mt 1 -1.320257787015422e+02 -1.320257787015361e+02 6.08225e-12 1.80876e-10 2 -2.545468065001535e+02 -2.545468065001510e+02 2.55795e-12 4.64411e-11 3 -1.435428920681811e+02 -1.435428920681769e+02 4.26326e-12 6.12374e-10 * ----------------------------------------------------------------------------------------------------- 22 Mt 1 2.111410104921261e+02 2.111410104920846e+02 4.15525e-11 8.92157e-11 2 1.253693640435096e+02 1.253693640435219e+02 1.22782e-11 6.67484e-11 3 1.754418996560475e+02 1.754418996560487e+02 1.19371e-12 2.35730e-10 ----------------------------------------------------------------------------------------------------- 23 Mt 1 8.419258454505615e+01 8.419258454507448e+01 1.83320e-11 3.97762e-11 2 -2.172893280183585e+01 -2.172893280183516e+01 6.92779e-13 4.86970e-11 3 5.311828428698944e+01 5.311828428699416e+01 4.71800e-12 1.23997e-10 ----------------------------------------------------------------------------------------------------- 24 Mt 1 1.122065449406919e+01 1.122065449407424e+01 5.05018e-12 1.37650e-11 2 1.883306483827000e+02 1.883306483827074e+02 7.33280e-12 3.34524e-11 3 1.998732233377178e+02 1.998732233377159e+02 1.87583e-12 3.54987e-11 ----------------------------------------------------------------------------------------------------- 25 Mt 1 -3.119332048115837e+01 -3.119332048116346e+01 5.09459e-12 5.08713e-11 2 -1.664266787956764e+02 -1.664266787956829e+02 6.50857e-12 1.11640e-10 3 -1.269114175845573e+02 -1.269114175845743e+02 1.70530e-11 1.16358e-10 ----------------------------------------------------------------------------------------------------- 26 Mt 1 7.343023465724812e+01 7.343023465724879e+01 6.67910e-13 3.61950e-11 2 2.018210246961608e+01 2.018210246961226e+01 3.81917e-12 7.88702e-11 3 -4.900241631458647e+01 -4.900241631458372e+01 2.74980e-12 3.80069e-11 ----------------------------------------------------------------------------------------------------- 27 Mt 1 1.233922143794389e+02 1.233922143794540e+02 1.51061e-11 2.29790e-11 2 1.203781604307288e+02 1.203781604306916e+02 3.71614e-11 9.66054e-11 3 1.718544105768132e+01 1.718544105768351e+01 2.18847e-12 1.38424e-10 ----------------------------------------------------------------------------------------------------- 28 Mt 1 -3.098316494832468e+01 -3.098316494832635e+01 1.67688e-12 9.25837e-11 2 1.281691572582979e+02 1.281691572582980e+02 5.68434e-14 8.62315e-11 3 1.571740727077602e+02 1.571740727077295e+02 3.07239e-11 6.74220e-10 * ----------------------------------------------------------------------------------------------------- 29 Mt 1 1.001482692272497e+02 1.001482692272720e+02 2.23110e-11 1.50720e-10 2 1.613300856425550e+02 1.613300856425538e+02 1.13687e-12 5.34897e-11 3 2.988786391664635e+01 2.988786391664506e+01 1.29319e-12 1.01796e-10 ----------------------------------------------------------------------------------------------------- 30 Mt 1 2.974344204987574e+01 2.974344204987969e+01 3.95417e-12 1.43984e-10 2 3.311075899181249e+01 3.311075899180862e+01 3.87246e-12 1.83888e-11 3 7.093998711146527e+01 7.093998711145341e+01 1.18661e-11 4.60432e-11 ----------------------------------------------------------------------------------------------------- 31 Mt 1 -6.731988037897448e+00 -6.731988037893737e+00 3.71081e-12 6.30893e-10 * 2 -3.830313457269372e+00 -3.830313457262858e+00 6.51390e-12 4.79039e-11 3 -1.049946411479363e+01 -1.049946411478821e+01 5.41966e-12 5.16298e-11 ----------------------------------------------------------------------------------------------------- 32 Mt 1 1.380125559024446e+01 1.380125559023038e+01 1.40865e-11 4.54042e-10 * 2 9.533142301833929e-01 9.533142301792545e-01 4.13836e-12 4.49314e-11 3 -1.582148412567042e-01 -1.582148412609245e-01 4.22035e-12 4.97679e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.66748e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = N | a0 = 1.95287799835 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -3.677047785197618e+02 -3.677047785199425e+02 1.80648e-10 8.72927e-09 2 -7.132026048969756e+02 -7.132026048949514e+02 2.02419e-09 9.38232e-08 * 3 -4.088013385041308e+02 -4.088013385043442e+02 2.13447e-10 4.08824e-09 ----------------------------------------------------------------------------------------------------- 2 N 1 -2.373926233830330e+03 -2.373926233833432e+03 3.10274e-09 1.05579e-08 2 2.278332260128834e+03 2.278332260129133e+03 2.99679e-10 7.62657e-09 3 -1.529681188227833e+03 -1.529681188225652e+03 2.18074e-09 1.14721e-08 ----------------------------------------------------------------------------------------------------- 3 N 1 4.793614386316099e+04 4.793614386316148e+04 4.87489e-10 1.40353e-08 2 1.252828113684623e+04 1.252828113684747e+04 1.24237e-09 1.08594e-08 3 -6.106743641619900e+04 -6.106743641619630e+04 2.69938e-09 3.64744e-08 ----------------------------------------------------------------------------------------------------- 4 N 1 1.085461667176128e+02 1.085461667154077e+02 2.20508e-09 2.90110e-09 2 -2.440910999326537e+03 -2.440910999325470e+03 1.06638e-09 2.76737e-08 3 -2.918723014910343e+03 -2.918723014909549e+03 7.93989e-10 1.36529e-08 ----------------------------------------------------------------------------------------------------- 5 N 1 1.765254175113490e+03 1.765254175119567e+03 6.07679e-09 1.12270e-08 2 -3.497423245339240e+03 -3.497423245340869e+03 1.62936e-09 7.30006e-09 3 -1.221218572384672e+03 -1.221218572390468e+03 5.79621e-09 6.47833e-09 ----------------------------------------------------------------------------------------------------- 6 N 1 -5.188391008907314e+01 -5.188391008751261e+01 1.56053e-09 3.54154e-09 2 -2.384454344027115e+00 -2.384454345935934e+00 1.90882e-09 2.02546e-08 3 5.756511570746460e+01 5.756511570915445e+01 1.68986e-09 5.55863e-09 ----------------------------------------------------------------------------------------------------- 7 N 1 1.896275485750385e+04 1.896275485750938e+04 5.53337e-09 2.94494e-08 2 -1.819267672817915e+04 -1.819267672818148e+04 2.32467e-09 9.82618e-09 3 -1.881928032113779e+04 -1.881928032114085e+04 3.05954e-09 2.49638e-08 ----------------------------------------------------------------------------------------------------- 8 N 1 -3.275676885518081e+04 -3.275676885518705e+04 6.23913e-09 1.32241e-08 2 8.414048411977438e+04 8.414048411977601e+04 1.62981e-09 2.76486e-08 3 -1.143832946642415e+05 -1.143832946642436e+05 2.09548e-09 1.29585e-07 * ----------------------------------------------------------------------------------------------------- 9 N 1 -1.355063567082325e+02 -1.355063567088707e+02 6.38238e-10 1.58425e-09 2 1.150314821764894e+03 1.150314821761107e+03 3.78668e-09 2.47855e-08 3 -8.979262651788130e+02 -8.979262651751635e+02 3.64946e-09 4.43401e-09 ----------------------------------------------------------------------------------------------------- 10 N 1 -3.104021769530677e+03 -3.104021769530650e+03 2.72848e-11 1.49607e-08 2 -2.840251151371048e+02 -2.840251151381003e+02 9.95499e-10 5.49016e-09 3 -4.033996112705086e+03 -4.033996112706975e+03 1.88902e-09 4.31874e-09 ----------------------------------------------------------------------------------------------------- 11 N 1 -5.510541716556891e+03 -5.510541716555645e+03 1.24601e-09 9.05584e-09 2 -6.818644876018176e+03 -6.818644876021001e+03 2.82489e-09 5.74437e-09 3 3.534634828696633e+03 3.534634828695152e+03 1.48066e-09 5.15865e-09 ----------------------------------------------------------------------------------------------------- 12 N 1 1.661511415604589e+01 1.661511415709333e+01 1.04743e-09 3.06276e-08 2 1.840944949819741e+02 1.840944949784335e+02 3.54066e-09 1.30510e-08 3 2.484343036672644e+02 2.484343036667312e+02 5.33248e-10 2.97544e-09 ----------------------------------------------------------------------------------------------------- 13 N 1 1.270728443622184e+02 1.270728443614284e+02 7.90010e-10 9.11076e-09 2 -4.701984555101748e+01 -4.701984555243684e+01 1.41937e-09 2.70232e-08 3 3.241506938276454e+01 3.241506938200237e+01 7.62164e-10 1.09453e-08 ----------------------------------------------------------------------------------------------------- 14 N 1 1.771545479074554e+02 1.771545479105986e+02 3.14313e-09 2.25027e-08 2 -1.400118091562609e+01 -1.400118092019026e+01 4.56417e-09 1.80594e-08 3 -8.606859526668214e+01 -8.606859526690705e+01 2.24915e-10 5.79836e-09 ----------------------------------------------------------------------------------------------------- 15 N 1 1.488181677769691e+02 1.488181677802719e+02 3.30280e-09 9.12627e-09 2 -1.103945537016551e+03 -1.103945537016815e+03 2.63753e-10 1.46529e-08 3 -2.021531962350252e+03 -2.021531962349200e+03 1.05138e-09 2.99631e-08 ----------------------------------------------------------------------------------------------------- 16 N 1 8.357214998749911e+03 8.357214998747562e+03 2.34832e-09 3.33148e-08 2 7.229460543148949e+03 7.229460543151734e+03 2.78487e-09 3.70474e-08 3 4.831928339064536e+02 4.831928339072808e+02 8.27242e-10 1.64230e-08 ----------------------------------------------------------------------------------------------------- 17 N 1 -4.787501037146385e+04 -4.787501037146687e+04 3.01225e-09 2.81507e-08 2 -1.281146294872992e+04 -1.281146294872272e+04 7.19956e-09 3.42643e-08 3 6.148832459230824e+04 6.148832459231697e+04 8.73115e-09 2.46197e-07 * ----------------------------------------------------------------------------------------------------- 18 N 1 -2.136269823843904e+04 -2.136269823844175e+04 2.70666e-09 2.84163e-08 2 -3.740934713230192e+04 -3.740934713230561e+04 3.68891e-09 1.03246e-08 3 -1.641370598642315e+04 -1.641370598642194e+04 1.20781e-09 1.47265e-08 ----------------------------------------------------------------------------------------------------- 19 N 1 -5.052995569295709e+01 -5.052995569516921e+01 2.21213e-09 1.15760e-08 2 -1.029309066226823e+02 -1.029309066220832e+02 5.99073e-10 2.20659e-09 3 3.073146384586056e+01 3.073146384457796e+01 1.28260e-09 1.02926e-08 ----------------------------------------------------------------------------------------------------- 20 N 1 -2.102688875203738e+03 -2.102688875206391e+03 2.65300e-09 1.13891e-08 2 -1.682201578522672e+03 -1.682201578522580e+03 9.16316e-11 1.10873e-07 * 3 -3.339543155371421e+02 -3.339543155341871e+02 2.95501e-09 1.72240e-08 ----------------------------------------------------------------------------------------------------- 21 N 1 3.427318004364382e+02 3.427318004444705e+02 8.03232e-09 4.94317e-08 2 -7.240842042656138e+04 -7.240842042656464e+04 3.25963e-09 3.63943e-08 3 1.261595514234324e+05 1.261595514234458e+05 1.33296e-08 3.07366e-07 * ----------------------------------------------------------------------------------------------------- 22 N 1 1.001774847475263e+04 1.001774847475476e+04 2.12822e-09 6.41739e-08 2 9.333625553758415e+03 9.333625553753698e+03 4.71664e-09 2.35013e-08 3 2.618906825097708e+03 2.618906825101293e+03 3.58523e-09 1.09194e-08 ----------------------------------------------------------------------------------------------------- 23 N 1 4.394957079815821e+03 4.394957079805381e+03 1.04401e-08 4.60832e-08 2 -1.510804537845684e+03 -1.510804537844832e+03 8.51742e-10 2.54358e-08 3 6.925055945896531e+03 6.925055945895072e+03 1.45883e-09 2.56496e-08 ----------------------------------------------------------------------------------------------------- 24 N 1 1.456998048843404e+04 1.456998048843235e+04 1.68984e-09 4.63951e-08 2 -1.578998662945262e+04 -1.578998662945529e+04 2.66846e-09 2.28501e-08 3 2.316635227065396e+04 2.316635227065820e+04 4.24552e-09 2.72084e-08 ----------------------------------------------------------------------------------------------------- 25 N 1 -2.886925013257649e+02 -2.886925013257151e+02 4.97380e-11 2.00151e-08 2 2.126916557553119e+03 2.126916557554139e+03 1.02000e-09 5.17912e-09 3 3.548911437144441e+03 3.548911437151595e+03 7.15409e-09 2.03590e-08 ----------------------------------------------------------------------------------------------------- 26 N 1 -3.059109007929202e+03 -3.059109007931464e+03 2.26191e-09 2.53108e-08 2 2.140941745056493e+03 2.140941745056860e+03 3.67436e-10 2.46955e-08 3 -3.375708531751032e+03 -3.375708531750222e+03 8.09450e-10 1.48593e-08 ----------------------------------------------------------------------------------------------------- 27 N 1 -8.287947025074754e+03 -8.287947025076213e+03 1.45883e-09 9.95915e-08 * 2 1.418006077704351e+04 1.418006077703795e+04 5.55883e-09 5.63577e-08 3 2.285043579723665e+04 2.285043579724147e+04 4.82032e-09 4.21569e-08 ----------------------------------------------------------------------------------------------------- 28 N 1 -9.485648918351739e+00 -9.485648923956219e+00 5.60448e-09 1.67174e-08 2 -3.889267051162015e+01 -3.889267051121615e+01 4.04007e-10 6.66717e-09 3 -2.753183543750333e+00 -2.753183540425014e+00 3.32532e-09 8.38081e-09 ----------------------------------------------------------------------------------------------------- 29 N 1 1.730541318952033e+04 1.730541318952352e+04 3.18687e-09 2.79433e-08 2 4.013322605394259e+04 4.013322605394725e+04 4.65661e-09 1.40280e-08 3 -2.933274829474916e+04 -2.933274829474825e+04 9.05857e-10 6.14091e-09 ----------------------------------------------------------------------------------------------------- 30 N 1 1.318769034818220e+03 1.318769034818295e+03 7.48059e-11 4.17497e-08 2 5.906307400581793e+03 5.906307400578399e+03 3.39423e-09 5.49971e-09 3 -4.670023412317807e+03 -4.670023412319066e+03 1.25874e-09 2.21726e-08 ----------------------------------------------------------------------------------------------------- 31 N 1 1.055771151538916e+02 1.055771151473269e+02 6.56462e-09 2.70935e-08 2 -5.232579320828604e+03 -5.232579320825896e+03 2.70848e-09 1.38298e-08 3 6.966531605116543e+03 6.966531605115959e+03 5.83896e-10 3.37932e-08 ----------------------------------------------------------------------------------------------------- 32 N 1 1.681763326083530e+03 1.681763326076795e+03 6.73504e-09 1.34787e-08 2 -1.231184726479681e+03 -1.231184726479985e+03 3.03999e-10 3.45376e-08 3 3.405808663335204e+03 3.405808663335518e+03 3.14685e-10 3.86713e-08 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.20781e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Na | a0 = 4.56586360931 | (Configuration in file "config-Na.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Na 1 2.934400604074562e-01 2.934400604049147e-01 2.54147e-12 1.92231e-11 2 5.364318300329276e-01 5.364318300343149e-01 1.38733e-12 1.19038e-11 3 9.765111029459281e-01 9.765111029536503e-01 7.72216e-12 1.10798e-11 ----------------------------------------------------------------------------------------------------- 2 Na 1 -2.520433883027069e+00 -2.520433883026667e+00 4.01901e-13 1.06768e-11 2 4.088077131774174e+00 4.088077131776643e+00 2.46914e-12 5.93303e-12 3 1.415916306489182e+00 1.415916306488270e+00 9.12159e-13 4.39420e-11 ----------------------------------------------------------------------------------------------------- 3 Na 1 1.133603214710471e+01 1.133603214710636e+01 1.65201e-12 2.15170e-11 2 -3.357347539799230e-01 -3.357347539762133e-01 3.70970e-12 1.42034e-11 3 -1.175992615840094e+01 -1.175992615840406e+01 3.11573e-12 1.89537e-12 ----------------------------------------------------------------------------------------------------- 4 Na 1 -1.937141935908519e+00 -1.937141935902938e+00 5.58109e-12 2.72729e-11 2 -6.266399108285750e+00 -6.266399108287541e+00 1.79057e-12 1.67732e-11 3 -1.302922163436669e+01 -1.302922163436527e+01 1.41753e-12 1.78932e-11 ----------------------------------------------------------------------------------------------------- 5 Na 1 7.149599365153864e-01 7.149599365143744e-01 1.01197e-12 1.99322e-11 2 -4.029680638667616e+00 -4.029680638666741e+00 8.74856e-13 1.57661e-11 3 -1.884641854143780e+00 -1.884641854142312e+00 1.46794e-12 8.91460e-11 * ----------------------------------------------------------------------------------------------------- 6 Na 1 5.876243692931993e+00 5.876243692932579e+00 5.86198e-13 2.32063e-11 2 1.326107389232617e+00 1.326107389235961e+00 3.34355e-12 5.47296e-12 3 -5.944778202571313e+00 -5.944778202573824e+00 2.51088e-12 7.47580e-12 ----------------------------------------------------------------------------------------------------- 7 Na 1 8.601381589107435e+00 8.601381589105790e+00 1.64491e-12 7.81242e-12 2 -9.647467714208137e+00 -9.647467714208892e+00 7.54952e-13 3.27596e-11 3 2.165194380326682e+00 2.165194380324728e+00 1.95355e-12 5.53277e-11 ----------------------------------------------------------------------------------------------------- 8 Na 1 -1.558634363342301e+01 -1.558634363342211e+01 8.98837e-13 2.42366e-11 2 1.082139717778819e+01 1.082139717779294e+01 4.74998e-12 9.32410e-12 3 8.724117870920512e+00 8.724117870917283e+00 3.22942e-12 4.16396e-11 ----------------------------------------------------------------------------------------------------- 9 Na 1 -5.571660369769827e+00 -5.571660369768607e+00 1.21947e-12 1.72850e-10 * 2 -7.923080338689450e+00 -7.923080338689309e+00 1.41220e-13 2.26743e-11 3 5.056316662433236e-01 5.056316662407966e-01 2.52698e-12 8.22369e-11 ----------------------------------------------------------------------------------------------------- 10 Na 1 6.944139880376627e+00 6.944139880378142e+00 1.51523e-12 4.34639e-11 2 8.071876133280851e+00 8.071876133278703e+00 2.14762e-12 1.28402e-10 * 3 -1.189632583506857e+00 -1.189632583511708e+00 4.85101e-12 1.69196e-11 ----------------------------------------------------------------------------------------------------- 11 Na 1 -7.807737997587703e+00 -7.807737997584967e+00 2.73559e-12 2.11440e-11 2 -6.930929989335485e+00 -6.930929989337412e+00 1.92735e-12 2.90470e-11 3 -3.051681518763115e+00 -3.051681518766724e+00 3.60867e-12 1.74500e-11 ----------------------------------------------------------------------------------------------------- 12 Na 1 -2.606587413586692e+00 -2.606587413582557e+00 4.13491e-12 3.13363e-11 2 4.121893176567244e+00 4.121893176566789e+00 4.55636e-13 2.87796e-11 3 -4.056255152743709e+00 -4.056255152743151e+00 5.57776e-13 5.05818e-11 ----------------------------------------------------------------------------------------------------- 13 Na 1 -5.592324206747066e+00 -5.592324206748590e+00 1.52411e-12 8.51674e-12 2 -1.187145983534058e+01 -1.187145983533959e+01 9.85878e-13 1.61418e-11 3 -8.602269664932235e+00 -8.602269664930104e+00 2.13163e-12 1.00115e-11 ----------------------------------------------------------------------------------------------------- 14 Na 1 8.704391863161655e+00 8.704391863160172e+00 1.48326e-12 5.88862e-12 2 5.150309073179836e+00 5.150309073178360e+00 1.47526e-12 4.56346e-12 3 -4.480151021409729e+00 -4.480151021405957e+00 3.77209e-12 5.12447e-10 * ----------------------------------------------------------------------------------------------------- 15 Na 1 4.938068414862459e+00 4.938068414863456e+00 9.96536e-13 6.89404e-12 2 -1.120734209973021e+01 -1.120734209973221e+01 1.99130e-12 5.35945e-11 3 -3.294025931311972e+00 -3.294025931308350e+00 3.62244e-12 9.97291e-12 ----------------------------------------------------------------------------------------------------- 16 Na 1 -6.684196962178341e+00 -6.684196962187452e+00 9.11093e-12 1.84173e-11 2 1.439966378932514e+01 1.439966378932165e+01 3.49765e-12 1.46478e-11 3 7.451582956614736e+00 7.451582956614221e+00 5.15143e-13 2.81730e-11 ----------------------------------------------------------------------------------------------------- 17 Na 1 -1.104914468861755e+01 -1.104914468863187e+01 1.43157e-11 2.12470e-11 2 -2.858848123243791e+00 -2.858848123246941e+00 3.14992e-12 3.41815e-11 3 1.108181766718753e+01 1.108181766719045e+01 2.91145e-12 2.18989e-11 ----------------------------------------------------------------------------------------------------- 18 Na 1 6.687273054462935e+00 6.687273054465311e+00 2.37588e-12 3.08977e-10 * 2 4.461282488938074e+00 4.461282488937816e+00 2.57572e-13 3.82814e-11 3 -3.047167639019436e-01 -3.047167639053552e-01 3.41166e-12 5.09148e-12 ----------------------------------------------------------------------------------------------------- 19 Na 1 -8.363834597821677e+00 -8.363834597812863e+00 8.81428e-12 7.16494e-11 2 -5.991067829707242e+00 -5.991067829703733e+00 3.50830e-12 1.09388e-11 3 1.284290475348703e+01 1.284290475348892e+01 1.88827e-12 1.76783e-11 ----------------------------------------------------------------------------------------------------- 20 Na 1 -5.743231759915078e+00 -5.743231759912113e+00 2.96563e-12 1.35084e-10 * 2 5.913295050763852e+00 5.913295050758418e+00 5.43388e-12 2.58167e-11 3 1.489220760258614e+00 1.489220760260457e+00 1.84297e-12 3.10310e-11 ----------------------------------------------------------------------------------------------------- 21 Na 1 9.944736709582898e+00 9.944736709585403e+00 2.50466e-12 3.81899e-11 2 -3.544369260796486e+00 -3.544369260798358e+00 1.87139e-12 2.92975e-11 3 -1.404044818967605e+01 -1.404044818967346e+01 2.58815e-12 3.08553e-12 ----------------------------------------------------------------------------------------------------- 22 Na 1 3.527384325498134e+00 3.527384325498123e+00 1.06581e-14 1.48415e-12 2 3.822056861337925e+00 3.822056861308941e+00 2.89839e-11 2.01470e-11 3 -1.329789189287090e+01 -1.329789189286895e+01 1.94866e-12 2.01830e-11 ----------------------------------------------------------------------------------------------------- 23 Na 1 2.127989284419290e+00 2.127989284419004e+00 2.85993e-13 1.17772e-11 2 -7.051198441042068e+00 -7.051198441036123e+00 5.94547e-12 1.92957e-11 3 6.396585356422448e+00 6.396585356424759e+00 2.31104e-12 2.31273e-11 ----------------------------------------------------------------------------------------------------- 24 Na 1 -5.319716240361795e+00 -5.319716240364832e+00 3.03668e-12 3.06386e-11 2 6.415250586586486e+00 6.415250586582281e+00 4.20552e-12 2.70033e-11 3 5.078671188570922e+00 5.078671188559501e+00 1.14211e-11 8.52562e-12 ----------------------------------------------------------------------------------------------------- 25 Na 1 -1.175978244067911e-01 -1.175978244091636e-01 2.37248e-12 2.22140e-11 2 3.434008518700492e+00 3.434008518702539e+00 2.04725e-12 1.15348e-11 3 1.033500111643348e+01 1.033500111642386e+01 9.62075e-12 2.70841e-11 ----------------------------------------------------------------------------------------------------- 26 Na 1 3.534327134724223e+00 3.534327134729961e+00 5.73763e-12 1.69731e-11 2 5.866948536436388e+00 5.866948536434116e+00 2.27285e-12 7.87637e-12 3 -6.883134032745855e+00 -6.883134032748375e+00 2.51976e-12 2.22915e-11 ----------------------------------------------------------------------------------------------------- 27 Na 1 4.563783099486780e+00 4.563783099478207e+00 8.57270e-12 2.87912e-11 2 -9.924891956007135e+00 -9.924891956007651e+00 5.15143e-13 3.74474e-11 3 3.521969536799579e+00 3.521969536795776e+00 3.80362e-12 5.82068e-12 ----------------------------------------------------------------------------------------------------- 28 Na 1 -8.630912011654146e+00 -8.630912011645979e+00 8.16769e-12 2.16787e-11 2 4.216114197499326e+00 4.216114197497515e+00 1.81100e-12 3.79696e-12 3 3.528412078959199e+00 3.528412078959376e+00 1.77636e-13 1.04445e-11 ----------------------------------------------------------------------------------------------------- 29 Na 1 4.868430185255819e+00 4.868430185249037e+00 6.78213e-12 2.47784e-11 2 -9.141119181113501e+00 -9.141119181119166e+00 5.66480e-12 1.76890e-11 3 3.564833370610896e+00 3.564833370611792e+00 8.95284e-13 1.16689e-11 ----------------------------------------------------------------------------------------------------- 30 Na 1 2.473149627754703e+00 2.473149627753023e+00 1.67955e-12 3.13820e-11 2 5.530777208131584e+00 5.530777208133300e+00 1.71596e-12 8.83116e-12 3 5.336374141704110e+00 5.336374141702555e+00 1.55520e-12 9.14824e-12 ----------------------------------------------------------------------------------------------------- 31 Na 1 1.281687297463697e+00 1.281687297467530e+00 3.83293e-12 5.78664e-11 2 4.466802585641202e+00 4.466802585642791e+00 1.58895e-12 1.92619e-11 3 1.623009252824669e+00 1.623009252826704e+00 2.03482e-12 1.92961e-11 ----------------------------------------------------------------------------------------------------- 32 Na 1 1.113445221889078e+00 1.113445221900676e+00 1.15978e-11 1.20064e-11 2 4.081297534931072e+00 4.081297534916439e+00 1.46327e-11 2.73905e-11 3 5.781021094546240e+00 5.781021094538239e+00 8.00071e-12 1.04823e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 25, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.01745e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Nb | a0 = 4.51086235046 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 -3.909101238038860e+01 -3.909101238041130e+01 2.27018e-11 2.02846e-10 2 -1.443180656611844e+01 -1.443180656612079e+01 2.34301e-12 4.63842e-11 3 -2.942290098729660e+01 -2.942290098730002e+01 3.41416e-12 4.04015e-11 ----------------------------------------------------------------------------------------------------- 2 Nb 1 2.681437479809123e+01 2.681437479802208e+01 6.91571e-11 5.35074e-11 2 7.264811947217282e+01 7.264811947216094e+01 1.18803e-11 1.10219e-10 3 -4.274886363068586e+01 -4.274886363068766e+01 1.79767e-12 6.14051e-11 ----------------------------------------------------------------------------------------------------- 3 Nb 1 1.156896046460767e+02 1.156896046460461e+02 3.06528e-11 1.71141e-10 2 -1.413351624524423e+02 -1.413351624524487e+02 6.33804e-12 4.78707e-10 3 5.240449068882832e+01 5.240449068882668e+01 1.64135e-12 5.87832e-11 ----------------------------------------------------------------------------------------------------- 4 Nb 1 -1.153008025832153e+02 -1.153008025831981e+02 1.71951e-11 3.37138e-10 2 1.220974067552732e+02 1.220974067552689e+02 4.26326e-12 2.58765e-10 3 1.900873426036942e+01 1.900873426035884e+01 1.05729e-11 1.34190e-10 ----------------------------------------------------------------------------------------------------- 5 Nb 1 2.147178268843169e+01 2.147178268843619e+01 4.49063e-12 1.08294e-10 2 -8.962739881531206e+00 -8.962739881516582e+00 1.46247e-11 1.42075e-10 3 -7.866175953810248e-01 -7.866175953793635e-01 1.66134e-12 3.16440e-11 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.000082878955137e+01 -1.000082878955295e+01 1.57208e-12 1.28502e-11 2 1.540851547300101e+00 1.540851547278137e+00 2.19642e-11 1.41336e-10 3 4.919151765345311e+00 4.919151765332908e+00 1.24034e-11 7.25500e-11 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -2.137350323575304e+00 -2.137350323544264e+00 3.10396e-11 1.95213e-11 2 3.019061690770399e+00 3.019061690746400e+00 2.39995e-11 1.67406e-10 3 -6.272297632540106e+00 -6.272297632554021e+00 1.39151e-11 2.41187e-10 ----------------------------------------------------------------------------------------------------- 8 Nb 1 -7.062674795647006e+01 -7.062674795646478e+01 5.27223e-12 7.54170e-11 2 -7.438504547656049e+00 -7.438504547664168e+00 8.11884e-12 7.94831e-11 3 -6.988568469852434e+01 -6.988568469852144e+01 2.89901e-12 2.32973e-10 ----------------------------------------------------------------------------------------------------- 9 Nb 1 -1.060793196275591e+01 -1.060793196275421e+01 1.69820e-12 1.03496e-10 2 -2.416547112561327e+01 -2.416547112559958e+01 1.36886e-11 7.57829e-11 3 6.022955414044035e+00 6.022955414052364e+00 8.32845e-12 1.25382e-10 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -2.359889133785193e+01 -2.359889133788012e+01 2.81908e-11 1.19595e-10 2 6.376539756010741e+01 6.376539756011640e+01 8.98837e-12 9.07079e-11 3 -3.450260273691342e+01 -3.450260273692930e+01 1.58735e-11 2.06647e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -1.598542036341009e+02 -1.598542036340478e+02 5.31202e-11 6.86953e-11 2 -2.017374869588041e+02 -2.017374869588184e+02 1.43530e-11 1.19428e-10 3 4.691212850856636e+01 4.691212850855960e+01 6.75726e-12 1.30910e-10 ----------------------------------------------------------------------------------------------------- 12 Nb 1 -4.985395336785469e+01 -4.985395336783050e+01 2.41869e-11 3.09939e-11 2 6.512731612462508e+01 6.512731612462510e+01 1.42109e-14 1.31067e-10 3 -8.159927597833587e+01 -8.159927597836523e+01 2.93596e-11 1.60043e-10 ----------------------------------------------------------------------------------------------------- 13 Nb 1 7.863063028262404e+00 7.863063028244905e+00 1.74989e-11 1.17700e-10 2 -1.294859163133668e+02 -1.294859163133341e+02 3.27418e-11 2.10321e-11 3 -8.827705348603011e+01 -8.827705348605483e+01 2.47127e-11 2.68827e-10 ----------------------------------------------------------------------------------------------------- 14 Nb 1 6.414693202073232e+01 6.414693202072976e+01 2.55795e-12 1.49839e-10 2 3.922387116820102e+01 3.922387116822173e+01 2.07052e-11 6.58886e-11 3 -2.359451533427695e+01 -2.359451533425258e+01 2.43681e-11 2.16204e-10 ----------------------------------------------------------------------------------------------------- 15 Nb 1 1.845540984913202e+01 1.845540984913464e+01 2.61835e-12 1.54081e-11 2 5.079983043225315e+01 5.079983043233141e+01 7.82663e-11 7.77547e-11 3 -4.896193681738419e+01 -4.896193681736131e+01 2.28795e-11 1.67077e-10 ----------------------------------------------------------------------------------------------------- 16 Nb 1 1.258465432136641e+02 1.258465432136601e+02 3.97904e-12 4.56168e-11 2 2.105515884689183e+02 2.105515884689016e+02 1.66551e-11 3.23553e-10 3 9.045206316073063e+01 9.045206316076911e+01 3.84830e-11 2.09937e-10 ----------------------------------------------------------------------------------------------------- 17 Nb 1 -5.402017665761412e+00 -5.402017665768587e+00 7.17471e-12 2.27408e-10 2 -2.498566004433651e+01 -2.498566004433645e+01 5.32907e-14 1.39512e-10 3 -2.779884716364967e+01 -2.779884716367767e+01 2.80060e-11 6.69118e-11 ----------------------------------------------------------------------------------------------------- 18 Nb 1 5.166844566413392e-04 5.166844547357184e-04 1.90562e-12 1.20142e-09 * 2 1.284222581445821e+01 1.284222581444766e+01 1.05551e-11 9.32125e-11 3 -8.589603364859826e+00 -8.589603364847703e+00 1.21236e-11 8.19220e-11 ----------------------------------------------------------------------------------------------------- 19 Nb 1 3.537927361701034e+00 3.537927361696876e+00 4.15756e-12 1.53022e-10 2 -1.697637578287504e+01 -1.697637578287380e+01 1.24345e-12 6.94875e-11 3 2.349752827352441e+01 2.349752827348403e+01 4.03766e-11 8.18510e-11 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.518991732764385e+00 1.518991732755505e+00 8.88045e-12 2.50999e-10 2 3.345692584196426e+01 3.345692584195617e+01 8.09308e-12 6.25633e-11 3 1.421088495485704e+01 1.421088495491251e+01 5.54756e-11 9.87512e-11 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -7.361694549010731e+01 -7.361694549007525e+01 3.20597e-11 6.61373e-11 2 -1.132759216496158e+01 -1.132759216496554e+01 3.96483e-12 6.66844e-11 3 -7.944706940324615e+01 -7.944706940322489e+01 2.12594e-11 4.85826e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 7.366085502392625e+01 7.366085502391871e+01 7.53175e-12 1.85054e-10 2 -7.057833208656558e+01 -7.057833208657696e+01 1.13829e-11 4.63700e-11 3 1.207140940777963e+02 1.207140940777495e+02 4.67963e-11 1.56618e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 1.021034336203724e+02 1.021034336203266e+02 4.58726e-11 8.40572e-11 2 -1.959332830425344e+01 -1.959332830428779e+01 3.43476e-11 7.52102e-10 * 3 6.229592160985325e+01 6.229592160988300e+01 2.97575e-11 1.72030e-10 ----------------------------------------------------------------------------------------------------- 24 Nb 1 -4.425439682663671e+01 -4.425439682667669e+01 3.99751e-11 2.39098e-10 2 2.376759645011624e+01 2.376759645009579e+01 2.04459e-11 1.21004e-08 * 3 1.282224164805593e+01 1.282224164806361e+01 7.67386e-12 2.05501e-10 ----------------------------------------------------------------------------------------------------- 25 Nb 1 -7.283147645779216e+01 -7.283147645783208e+01 3.99183e-11 9.62359e-11 2 -1.169890574200504e+02 -1.169890574200683e+02 1.78915e-11 1.07534e-10 3 3.401191687991339e+01 3.401191687990058e+01 1.28040e-11 3.64885e-10 ----------------------------------------------------------------------------------------------------- 26 Nb 1 9.037899408518652e+01 9.037899408516257e+01 2.39453e-11 3.34637e-10 2 1.366638033305923e+02 1.366638033305859e+02 6.33804e-12 7.08297e-10 * 3 7.948346934352274e+00 7.948346934328019e+00 2.42544e-11 9.49472e-11 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -4.771782729130027e+01 -4.771782729135187e+01 5.16067e-11 2.59632e-10 2 -6.339613374968056e+01 -6.339613374972611e+01 4.55529e-11 2.89297e-10 3 1.083155158374982e+02 1.083155158375020e+02 3.86535e-12 2.48065e-10 ----------------------------------------------------------------------------------------------------- 28 Nb 1 5.832457261263890e-01 5.832457261293934e-01 3.00437e-12 2.50507e-10 2 -8.755798205654263e-01 -8.755798205849423e-01 1.95161e-11 7.03881e-10 * 3 -3.044347837214267e+00 -3.044347837214387e+00 1.19904e-13 2.11817e-10 ----------------------------------------------------------------------------------------------------- 29 Nb 1 4.240347456029813e+01 4.240347456028314e+01 1.49925e-11 2.28766e-10 2 -5.722694578954443e+01 -5.722694578951580e+01 2.86278e-11 1.64412e-10 3 -1.106456501004072e+02 -1.106456501003777e+02 2.94875e-11 4.12541e-11 ----------------------------------------------------------------------------------------------------- 30 Nb 1 3.971872093318546e+01 3.971872093323078e+01 4.53255e-11 5.63602e-11 2 7.273949989353467e+00 7.273949989375513e+00 2.20464e-11 1.88942e-11 3 -4.548012954791310e+01 -4.548012954789889e+01 1.42109e-11 1.43977e-10 ----------------------------------------------------------------------------------------------------- 31 Nb 1 2.670892365869216e+01 2.670892365866415e+01 2.80131e-11 1.85228e-10 2 4.609177251996265e+00 4.609177252083176e+00 8.69118e-11 2.51649e-10 3 1.015530622195731e+01 1.015530622193751e+01 1.98082e-11 7.89502e-11 ----------------------------------------------------------------------------------------------------- 32 Nb 1 -3.600840756373798e+01 -3.600840756367654e+01 6.14406e-11 1.54351e-10 2 6.211897111026285e+01 6.211897111027442e+01 1.15676e-11 1.05004e-10 3 8.736611607896657e+01 8.736611607898131e+01 1.47367e-11 1.31166e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.88563e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Nd | a0 = 5.52854824066 | (Configuration in file "config-Nd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nd 1 5.821729479983300e-01 5.821729479997236e-01 1.39366e-12 2.79683e-11 2 -3.284991503478454e+00 -3.284991503483790e+00 5.33618e-12 5.93126e-12 3 -3.201455489988154e+00 -3.201455489994550e+00 6.39577e-12 6.79634e-12 ----------------------------------------------------------------------------------------------------- 2 Nd 1 -5.999760537583594e+00 -5.999760537588580e+00 4.98623e-12 1.76925e-11 2 -2.878217488233188e+00 -2.878217488234215e+00 1.02629e-12 5.33116e-11 3 -2.863628100976246e+00 -2.863628100973874e+00 2.37232e-12 1.64113e-11 ----------------------------------------------------------------------------------------------------- 3 Nd 1 -2.039998659877032e+00 -2.039998659875172e+00 1.86029e-12 5.81135e-12 2 -4.329032747736185e+00 -4.329032747733875e+00 2.31015e-12 1.04965e-11 3 -1.352073093474294e+00 -1.352073093474031e+00 2.63345e-13 2.48868e-12 ----------------------------------------------------------------------------------------------------- 4 Nd 1 5.571467401218734e-01 5.571467401147792e-01 7.09421e-12 1.55975e-11 2 3.276027601113857e+00 3.276027601119287e+00 5.42988e-12 9.23706e-12 3 4.644119265649366e+00 4.644119265647786e+00 1.58007e-12 9.70601e-12 ----------------------------------------------------------------------------------------------------- 5 Nd 1 -2.644981746541589e+00 -2.644981746539486e+00 2.10321e-12 5.13278e-12 2 -6.004710738125896e+00 -6.004710738124107e+00 1.78879e-12 1.47269e-11 3 -4.676046220954448e+00 -4.676046220952300e+00 2.14762e-12 2.73674e-11 ----------------------------------------------------------------------------------------------------- 6 Nd 1 3.210415922133770e+00 3.210415922133460e+00 3.10418e-13 5.65814e-12 2 5.051579750600936e+00 5.051579750602570e+00 1.63336e-12 4.60467e-11 3 -3.498984731324008e+00 -3.498984731321017e+00 2.99050e-12 7.56639e-12 ----------------------------------------------------------------------------------------------------- 7 Nd 1 1.777085181423355e+00 1.777085181423340e+00 1.50990e-14 4.43303e-11 2 -3.198659366815990e+00 -3.198659366814132e+00 1.85763e-12 5.46274e-12 3 2.970663243506848e+00 2.970663243513010e+00 6.16218e-12 9.21752e-12 ----------------------------------------------------------------------------------------------------- 8 Nd 1 2.581421185409981e+00 2.581421185409834e+00 1.47438e-13 1.23390e-11 2 6.570750018458244e+00 6.570750018456321e+00 1.92291e-12 2.17701e-11 3 7.904579226698448e+00 7.904579226699364e+00 9.15712e-13 7.39320e-12 ----------------------------------------------------------------------------------------------------- 9 Nd 1 6.122067990490565e-01 6.122067990460591e-01 2.99738e-12 6.46594e-13 2 1.350389384689083e+00 1.350389384690133e+00 1.05072e-12 2.31142e-11 3 -1.424559729227125e+00 -1.424559729235391e+00 8.26561e-12 1.57685e-11 ----------------------------------------------------------------------------------------------------- 10 Nd 1 -9.232863558165190e-03 -9.232863548075702e-03 1.00895e-11 2.94257e-11 2 3.869157752025417e-01 3.869157752028650e-01 3.23241e-13 1.97370e-11 3 -2.941432034117558e+00 -2.941432034113296e+00 4.26237e-12 8.21609e-12 ----------------------------------------------------------------------------------------------------- 11 Nd 1 -1.350094257464917e+01 -1.350094257464903e+01 1.35003e-13 7.25286e-12 2 -1.601088883220009e+01 -1.601088883220274e+01 2.64677e-12 2.43467e-11 3 -8.327971625445160e-01 -8.327971625494830e-01 4.96703e-12 6.23478e-11 ----------------------------------------------------------------------------------------------------- 12 Nd 1 -8.498831932573796e-01 -8.498831932555554e-01 1.82421e-12 5.05356e-11 2 1.793545715107904e+00 1.793545715104209e+00 3.69504e-12 3.43607e-11 3 9.163651471937756e-01 9.163651471925321e-01 1.24345e-12 2.89417e-11 ----------------------------------------------------------------------------------------------------- 13 Nd 1 1.052233644985421e+00 1.052233644984559e+00 8.62199e-13 4.13425e-12 2 4.936127997188203e-01 4.936127997116433e-01 7.17693e-12 1.71482e-11 3 -2.904174076594466e-01 -2.904174076604205e-01 9.73888e-13 2.02067e-11 ----------------------------------------------------------------------------------------------------- 14 Nd 1 1.531649985128477e+00 1.531649985134164e+00 5.68656e-12 2.65512e-11 2 1.766461319182893e+00 1.766461319179061e+00 3.83205e-12 2.65659e-11 3 4.591242074369372e-01 4.591242074362231e-01 7.14095e-13 2.93710e-13 ----------------------------------------------------------------------------------------------------- 15 Nd 1 1.840212815427942e+00 1.840212815432303e+00 4.36073e-12 5.94751e-11 2 2.378705484831262e+00 2.378705484830001e+00 1.26121e-12 4.08003e-11 3 -4.790344218705771e+00 -4.790344218701309e+00 4.46221e-12 4.31015e-11 ----------------------------------------------------------------------------------------------------- 16 Nd 1 1.364082485829319e+01 1.364082485829445e+01 1.26299e-12 3.28875e-11 2 1.552993128749700e+01 1.552993128749969e+01 2.68940e-12 4.05294e-11 3 -2.640138226360633e+00 -2.640138226362445e+00 1.81188e-12 1.57971e-11 ----------------------------------------------------------------------------------------------------- 17 Nd 1 -3.450431916001160e+00 -3.450431916004038e+00 2.87770e-12 4.45444e-11 2 -2.749520996797966e+00 -2.749520996796707e+00 1.25899e-12 3.37907e-12 3 -1.775649640335285e+00 -1.775649640327783e+00 7.50178e-12 1.89173e-11 ----------------------------------------------------------------------------------------------------- 18 Nd 1 1.829918539964179e+00 1.829918539958617e+00 5.56200e-12 1.75344e-11 2 6.452028214149865e+00 6.452028214153112e+00 3.24629e-12 1.68416e-11 3 2.433124088354148e+00 2.433124088353150e+00 9.97868e-13 3.76712e-11 ----------------------------------------------------------------------------------------------------- 19 Nd 1 2.046159077596054e+00 2.046159077604779e+00 8.72546e-12 7.53131e-12 2 6.369231928754407e-03 6.369231928818568e-03 6.41605e-14 2.97476e-11 3 1.162754553242044e+00 1.162754553243127e+00 1.08336e-12 6.08757e-12 ----------------------------------------------------------------------------------------------------- 20 Nd 1 -2.143668117885938e+00 -2.143668117882042e+00 3.89644e-12 1.20690e-11 2 -6.488183138398378e-01 -6.488183138365210e-01 3.31679e-12 2.34530e-11 3 2.305726853834471e-01 2.305726853836803e-01 2.33119e-13 3.08358e-11 ----------------------------------------------------------------------------------------------------- 21 Nd 1 -3.289630188276313e+00 -3.289630188276315e+00 2.66454e-15 5.74487e-11 2 -1.293874463354869e+01 -1.293874463355058e+01 1.88649e-12 7.49090e-12 3 -1.277778831567915e+01 -1.277778831567852e+01 6.27054e-13 2.66294e-11 ----------------------------------------------------------------------------------------------------- 22 Nd 1 3.266345452801357e+00 3.266345452802760e+00 1.40332e-12 1.18106e-11 2 -3.072115207499515e+00 -3.072115207497061e+00 2.45404e-12 1.28026e-11 3 -9.553995024986325e-02 -9.553995024389177e-02 5.97149e-12 9.98638e-11 ----------------------------------------------------------------------------------------------------- 23 Nd 1 4.515530080605855e+00 4.515530080611578e+00 5.72253e-12 3.75824e-11 2 -2.275771968839658e+00 -2.275771968838318e+00 1.34071e-12 1.51381e-11 3 1.850565945647123e+00 1.850565945647573e+00 4.49862e-13 5.38303e-12 ----------------------------------------------------------------------------------------------------- 24 Nd 1 -6.395795439227088e+00 -6.395795439225376e+00 1.71241e-12 1.83764e-11 2 1.350761231500884e+01 1.350761231500654e+01 2.30393e-12 1.06919e-11 3 1.232828776485666e+01 1.232828776485957e+01 2.91323e-12 1.11378e-11 ----------------------------------------------------------------------------------------------------- 25 Nd 1 1.495312853486643e-02 1.495312853562602e-02 7.59596e-13 4.49420e-11 2 -1.666344949695226e+00 -1.666344949695181e+00 4.50751e-14 5.51288e-11 3 3.054866589574088e+00 3.054866589574456e+00 3.68150e-13 9.59721e-12 ----------------------------------------------------------------------------------------------------- 26 Nd 1 -9.509866907726586e+00 -9.509866907724721e+00 1.86517e-12 1.42819e-12 2 1.395408564196387e+00 1.395408564198871e+00 2.48379e-12 5.41549e-11 3 -8.263714830077825e+00 -8.263714830083609e+00 5.78382e-12 9.99041e-11 ----------------------------------------------------------------------------------------------------- 27 Nd 1 3.014358449519145e+00 3.014358449526856e+00 7.71161e-12 4.84404e-11 2 1.344886290046357e+00 1.344886290044339e+00 2.01728e-12 1.83156e-11 3 -3.542167925372480e-01 -3.542167925433948e-01 6.14686e-12 1.17445e-11 ----------------------------------------------------------------------------------------------------- 28 Nd 1 -5.319320936187683e-01 -5.319320936303209e-01 1.15526e-11 3.80335e-11 2 -5.054879479538464e-01 -5.054879479554464e-01 1.59994e-12 4.58782e-11 3 2.670441369547634e-01 2.670441369540983e-01 6.65135e-13 2.19724e-11 ----------------------------------------------------------------------------------------------------- 29 Nd 1 -4.590200043674632e+00 -4.590200043670471e+00 4.16112e-12 3.45389e-10 * 2 -6.913327850555508e+00 -6.913327850555399e+00 1.08358e-13 1.88667e-11 3 4.505285889452679e-01 4.505285889438778e-01 1.39017e-12 4.21919e-11 ----------------------------------------------------------------------------------------------------- 30 Nd 1 2.994991443752424e+00 2.994991443755598e+00 3.17391e-12 4.11893e-12 2 2.113673175535602e+00 2.113673175537265e+00 1.66311e-12 6.08362e-11 3 9.883979553054482e-01 9.883979553243220e-01 1.88738e-11 2.37613e-11 ----------------------------------------------------------------------------------------------------- 31 Nd 1 2.197609155375449e+00 2.197609155373509e+00 1.94023e-12 1.19145e-11 2 2.104701940139499e+00 2.104701940144069e+00 4.57012e-12 2.28906e-11 3 3.218292722921749e+00 3.218292722925340e+00 3.59046e-12 1.71556e-11 ----------------------------------------------------------------------------------------------------- 32 Nd 1 7.691088873756676e+00 7.691088873756238e+00 4.37872e-13 5.90816e-12 2 9.540336779122086e-01 9.540336779139840e-01 1.77536e-12 2.62884e-11 3 8.899499822541459e+00 8.899499822536320e+00 5.13900e-12 4.79314e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 10, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.09278e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ne | a0 = 1.59529972076 | (Configuration in file "config-Ne.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ne 1 -3.934303150483647e-01 -3.934303150488104e-01 4.45699e-13 2.74891e-12 2 -9.137195714800885e-01 -9.137195714797304e-01 3.58158e-13 6.98989e-11 * 3 -2.454841953099795e-01 -2.454841953099710e-01 8.49321e-15 8.01165e-13 ----------------------------------------------------------------------------------------------------- 2 Ne 1 7.729158220267938e-01 7.729158220271275e-01 3.33733e-13 2.62057e-12 2 4.806157311631187e-01 4.806157311632880e-01 1.69254e-13 5.13384e-12 3 -4.972822620210845e-01 -4.972822620223518e-01 1.26726e-12 1.35664e-12 ----------------------------------------------------------------------------------------------------- 3 Ne 1 -1.418186238140473e+01 -1.418186238140465e+01 7.81597e-14 6.00409e-13 2 -2.441088068333523e+00 -2.441088068332868e+00 6.55032e-13 8.64775e-12 3 1.241035440136605e+01 1.241035440136519e+01 8.57980e-13 2.25082e-11 ----------------------------------------------------------------------------------------------------- 4 Ne 1 -4.025135553695136e-01 -4.025135553687055e-01 8.08076e-13 4.23112e-12 2 -1.215691445609691e+00 -1.215691445609581e+00 1.10134e-13 2.07456e-12 3 1.296620556358904e+00 1.296620556358170e+00 7.34079e-13 1.07370e-11 ----------------------------------------------------------------------------------------------------- 5 Ne 1 1.337055727201562e+01 1.337055727202054e+01 4.91873e-12 2.30180e-11 2 1.439739031007368e+00 1.439739031006940e+00 4.28324e-13 9.25016e-12 3 -1.213869048766778e+01 -1.213869048766697e+01 8.13571e-13 1.76161e-11 ----------------------------------------------------------------------------------------------------- 6 Ne 1 6.949881616166536e-01 6.949881616167215e-01 6.79456e-14 3.17324e-12 2 1.122459964900209e+00 1.122459964900957e+00 7.48068e-13 5.01044e-12 3 -5.243732133162777e-01 -5.243732133165873e-01 3.09530e-13 1.14821e-11 ----------------------------------------------------------------------------------------------------- 7 Ne 1 -1.303064021408726e+00 -1.303064021405878e+00 2.84839e-12 2.05913e-11 2 -6.337451550561465e+00 -6.337451550560666e+00 7.99361e-13 5.07239e-12 3 -3.394130356574540e+01 -3.394130356574750e+01 2.09610e-12 2.35332e-11 ----------------------------------------------------------------------------------------------------- 8 Ne 1 5.663848510246030e-01 5.663848510262299e-01 1.62692e-12 4.02334e-12 2 -3.486840884707771e+00 -3.486840884708121e+00 3.50386e-13 1.27791e-11 3 -2.243330452449339e+00 -2.243330452449227e+00 1.11466e-13 1.69686e-12 ----------------------------------------------------------------------------------------------------- 9 Ne 1 -5.378176163350002e-01 -5.378176163346373e-01 3.62932e-13 1.89826e-12 2 1.110122523208940e+00 1.110122523208963e+00 2.33147e-14 3.61555e-12 3 -1.029552326569952e+00 -1.029552326569777e+00 1.75193e-13 1.18647e-11 ----------------------------------------------------------------------------------------------------- 10 Ne 1 6.914305807341724e-03 6.914305807580155e-03 2.38432e-13 5.57576e-12 2 -2.162915453975593e-02 -2.162915453940811e-02 3.47816e-13 1.94699e-12 3 2.405384642374398e-02 2.405384642468070e-02 9.36719e-13 1.87925e-12 ----------------------------------------------------------------------------------------------------- 11 Ne 1 1.012414746653287e-02 1.012414746713496e-02 6.02086e-13 2.71027e-12 2 7.942908490843710e+00 7.942908490846070e+00 2.35989e-12 1.10427e-11 3 -7.296000314679585e+00 -7.296000314682700e+00 3.11484e-12 4.94094e-12 ----------------------------------------------------------------------------------------------------- 12 Ne 1 -2.682920437952813e-01 -2.682920437947640e-01 5.17364e-13 5.67315e-11 2 1.545772233514423e-01 1.545772233517473e-01 3.05006e-13 1.95796e-12 3 -6.835857279527731e-02 -6.835857279490561e-02 3.71703e-13 6.50530e-12 ----------------------------------------------------------------------------------------------------- 13 Ne 1 -1.220722533532076e+01 -1.220722533531955e+01 1.21148e-12 1.80833e-12 2 -8.751725550604220e+00 -8.751725550607768e+00 3.54738e-12 2.08171e-11 3 3.250701014172650e+00 3.250701014171089e+00 1.56097e-12 1.44835e-11 ----------------------------------------------------------------------------------------------------- 14 Ne 1 1.217491094945932e+01 1.217491094945781e+01 1.50280e-12 8.54072e-11 * 2 8.705849767716000e+00 8.705849767718588e+00 2.58815e-12 5.50848e-12 3 -3.248624900495291e+00 -3.248624900495441e+00 1.49658e-13 2.80975e-12 ----------------------------------------------------------------------------------------------------- 15 Ne 1 1.560702865926275e+00 1.560702865926838e+00 5.62661e-13 3.56404e-12 2 -2.153705527717088e-01 -2.153705527712531e-01 4.55719e-13 5.30526e-12 3 -1.230366828810025e+00 -1.230366828809196e+00 8.28670e-13 1.71518e-11 ----------------------------------------------------------------------------------------------------- 16 Ne 1 9.340191926379976e-02 9.340191926482405e-02 1.02429e-12 3.59571e-12 2 3.759975621795061e-02 3.759975621842401e-02 4.73406e-13 4.35438e-12 3 -4.550148954146947e-02 -4.550148954150062e-02 3.11487e-14 2.88792e-11 ----------------------------------------------------------------------------------------------------- 17 Ne 1 -3.485896028752953e-01 -3.485896028749379e-01 3.57436e-13 2.92455e-12 2 -2.458080819409082e-01 -2.458080819387400e-01 2.16818e-12 5.14946e-12 3 -6.551902067952237e-02 -6.551902068025195e-02 7.29583e-13 3.09661e-12 ----------------------------------------------------------------------------------------------------- 18 Ne 1 1.158464978259855e+00 1.158464978260525e+00 6.70131e-13 5.95923e-12 2 -7.845976153738601e+00 -7.845976153743993e+00 5.39213e-12 1.24247e-11 3 7.108108975503304e+00 7.108108975503116e+00 1.88294e-13 2.83631e-11 ----------------------------------------------------------------------------------------------------- 19 Ne 1 -4.973412445492179e-01 -4.973412445449818e-01 4.23606e-12 5.47523e-12 2 -3.596358978917794e-01 -3.596358978918788e-01 9.93650e-14 1.45572e-12 3 6.991090285815682e-01 6.991090285808089e-01 7.59282e-13 2.00517e-12 ----------------------------------------------------------------------------------------------------- 20 Ne 1 -5.061002268790531e+01 -5.061002268790673e+01 1.42109e-12 2.17426e-12 2 -4.836582287304077e+01 -4.836582287304030e+01 4.68958e-13 6.25420e-11 * 3 4.428623444819014e+00 4.428623444818261e+00 7.53175e-13 4.11227e-12 ----------------------------------------------------------------------------------------------------- 21 Ne 1 -2.313417884422015e+00 -2.313417884421323e+00 6.92335e-13 6.98375e-12 2 -4.921588862067842e-01 -4.921588862072134e-01 4.29212e-13 9.06636e-12 3 -1.197126018546215e+00 -1.197126018546402e+00 1.87406e-13 7.69917e-12 ----------------------------------------------------------------------------------------------------- 22 Ne 1 3.710734644102919e+00 3.710734644102207e+00 7.11875e-13 1.93903e-11 2 6.994791019589652e+00 6.994791019588103e+00 1.54898e-12 1.96074e-11 3 3.383659265083205e+01 3.383659265082991e+01 2.13163e-12 3.59748e-11 ----------------------------------------------------------------------------------------------------- 23 Ne 1 8.043243523889969e-01 8.043243523888710e-01 1.25899e-13 7.11042e-12 2 -6.294534571086833e-01 -6.294534571097389e-01 1.05560e-12 1.72332e-11 3 1.330265594835471e+00 1.330265594835388e+00 8.32667e-14 5.04197e-12 ----------------------------------------------------------------------------------------------------- 24 Ne 1 5.490806148101315e-02 5.490806148135614e-02 3.42990e-13 3.73078e-11 2 8.277186220636515e-02 8.277186220651460e-02 1.49450e-13 7.82624e-12 3 1.024775400956558e-01 1.024775400958745e-01 2.18700e-13 3.85260e-12 ----------------------------------------------------------------------------------------------------- 25 Ne 1 -2.518254451580462e+00 -2.518254451581881e+00 1.41842e-12 1.33764e-11 2 1.599688973942534e+00 1.599688973940800e+00 1.73417e-12 7.14739e-12 3 2.917485045659574e-01 2.917485045664244e-01 4.67015e-13 1.19766e-11 ----------------------------------------------------------------------------------------------------- 26 Ne 1 1.611325700366982e-01 1.611325700377401e-01 1.04192e-12 5.37778e-12 2 1.261281953511408e-01 1.261281953486738e-01 2.46703e-12 1.25303e-11 3 3.282593414810185e-01 3.282593414813148e-01 2.96319e-13 2.27979e-12 ----------------------------------------------------------------------------------------------------- 27 Ne 1 5.066404948145948e+01 5.066404948146255e+01 3.06954e-12 3.58824e-12 2 4.847504761994058e+01 4.847504761993712e+01 3.46034e-12 3.39142e-11 3 -4.189357384892426e+00 -4.189357384893579e+00 1.15286e-12 9.14913e-12 ----------------------------------------------------------------------------------------------------- 28 Ne 1 1.314940669083898e-02 1.314940669009399e-02 7.44996e-13 3.64306e-12 2 -2.026654276951049e-02 -2.026654276938577e-02 1.24723e-13 1.23477e-11 3 -1.346883489276766e-02 -1.346883489305192e-02 2.84267e-13 3.39624e-12 ----------------------------------------------------------------------------------------------------- 29 Ne 1 -3.092528693931761e-01 -3.092528693925202e-01 6.55920e-13 2.81092e-11 2 2.973689196098340e+00 2.973689196102860e+00 4.52083e-12 2.57345e-11 3 2.879910091445743e+00 2.879910091446769e+00 1.02673e-12 1.19789e-11 ----------------------------------------------------------------------------------------------------- 30 Ne 1 1.988836294596357e+01 1.988836294595696e+01 6.61515e-12 1.20110e-10 * 2 -5.506890754563027e-01 -5.506890754562871e-01 1.56541e-14 8.37641e-12 3 1.428995066898107e+00 1.428995066898055e+00 5.17364e-14 1.46960e-11 ----------------------------------------------------------------------------------------------------- 31 Ne 1 6.839856064596045e-02 6.839856064586972e-02 9.07330e-14 3.69570e-12 2 -1.319461227679564e-01 -1.319461227673336e-01 6.22863e-13 1.12863e-11 3 -3.271526104153149e-03 -3.271526104698630e-03 5.45481e-13 6.82915e-11 * ----------------------------------------------------------------------------------------------------- 32 Ne 1 -1.988334128622840e+01 -1.988334128623599e+01 7.59215e-12 2.70433e-11 2 7.792845139921527e-01 7.792845139910446e-01 1.10811e-12 1.34338e-11 3 -1.438208662862680e+00 -1.438208662860044e+00 2.63589e-12 6.10081e-11 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 11, direction = 1: |F_model - F_numer| error = --------------------------------- = 5.94703e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.41065120697 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -2.878039313373978e+01 -2.878039313374174e+01 1.96110e-12 2.04068e-11 2 -1.240805658667414e+01 -1.240805658667543e+01 1.29141e-12 4.49241e-12 3 -1.687901524100577e+01 -1.687901524100491e+01 8.56204e-13 2.31388e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 9.102143711731669e+01 9.102143711730913e+01 7.56017e-12 5.45754e-10 * 2 -3.305500877608686e+01 -3.305500877607914e+01 7.72360e-12 1.45022e-11 3 -4.065670435584710e+01 -4.065670435584451e+01 2.59348e-12 2.27502e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 5.202146067243717e+00 5.202146067245069e+00 1.35181e-12 4.20162e-11 2 -3.958638633099898e+01 -3.958638633098494e+01 1.40403e-11 1.82325e-11 3 2.434530969502189e+01 2.434530969502149e+01 4.05009e-13 3.09548e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.522276198992022e+01 -3.522276198992954e+01 9.31522e-12 3.24647e-11 2 -3.234296387346074e+01 -3.234296387346377e+01 3.02691e-12 9.33653e-12 3 7.747121120535125e+01 7.747121120534915e+01 2.10321e-12 5.33760e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -6.830734321175296e+01 -6.830734321175164e+01 1.32161e-12 4.77826e-10 * 2 -2.415507213389830e+01 -2.415507213389776e+01 5.40012e-13 5.47111e-10 * 3 -7.240556322415006e+01 -7.240556322415273e+01 2.67164e-12 4.26894e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.126886614963578e+01 2.126886614964156e+01 5.78382e-12 7.32534e-11 2 5.618095891902752e+01 5.618095891903040e+01 2.87059e-12 1.17524e-11 3 -3.175630521532083e+01 -3.175630521532519e+01 4.36273e-12 1.73586e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.168590663225589e+02 1.168590663225609e+02 1.94689e-12 8.96136e-11 2 -5.534493548273122e+01 -5.534493548273274e+01 1.51346e-12 8.24016e-11 3 5.334217951474633e+01 5.334217951474248e+01 3.85114e-12 2.25526e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.034987961676372e+01 -1.034987961675049e+01 1.32303e-11 3.99858e-11 2 7.082271094564121e+01 7.082271094564062e+01 5.82645e-13 1.00044e-11 3 -4.176857092017357e+01 -4.176857092017092e+01 2.65032e-12 1.01608e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -9.671026232012055e+01 -9.671026232012366e+01 3.11218e-12 9.45022e-12 2 2.821441744232563e+01 2.821441744231780e+01 7.82663e-12 5.65059e-11 3 -7.430604083523851e+01 -7.430604083523872e+01 2.13163e-13 4.67537e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.780278655809397e+02 1.780278655809273e+02 1.24771e-11 1.21446e-10 2 8.189226531084316e+01 8.189226531083187e+01 1.12834e-11 7.01164e-11 3 -1.899905661419618e+02 -1.899905661419682e+02 6.33804e-12 5.92593e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -3.764557628866976e+01 -3.764557628866189e+01 7.86571e-12 2.87841e-11 2 -5.172868977906622e+01 -5.172868977907184e+01 5.62039e-12 2.19345e-11 3 1.314127569348873e+02 1.314127569348890e+02 1.73372e-12 2.14300e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.572253358805909e+02 -1.572253358805834e+02 7.53175e-12 5.67582e-11 2 2.588255528478840e+01 2.588255528478696e+01 1.44595e-12 4.80043e-11 3 1.549271915786398e+02 1.549271915786487e+02 8.95284e-12 7.71934e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 5.826538123933906e+01 5.826538123934611e+01 7.05569e-12 2.08189e-11 2 -9.513922494515290e+01 -9.513922494514965e+01 3.25429e-12 6.83542e-12 3 -1.401989196406720e+02 -1.401989196406701e+02 1.96110e-12 4.90843e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 7.946358778528062e+01 7.946358778527809e+01 2.52953e-12 1.45633e-10 2 1.315985315892649e+01 1.315985315892562e+01 8.63309e-13 1.30154e-11 3 -5.959592507673393e+01 -5.959592507673474e+01 8.10019e-13 4.96954e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.793739518049014e+01 4.793739518049313e+01 2.98428e-12 4.14246e-12 2 4.908744737219819e+01 4.908744737219894e+01 7.46070e-13 5.05551e-11 3 -1.447157381950697e+02 -1.447157381950731e+02 3.38218e-12 1.27045e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -9.680195900152718e+01 -9.680195900152079e+01 6.39488e-12 4.73221e-12 2 1.089905661381278e+02 1.089905661381349e+02 7.10543e-12 8.19568e-10 * 3 8.905081529922998e+01 8.905081529922818e+01 1.80478e-12 1.82183e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 2.807580415810139e+00 2.807580415822295e+00 1.21569e-11 2.28666e-11 2 1.411300816478578e+00 1.411300816481226e+00 2.64766e-12 8.94018e-12 3 -3.131920173922345e+00 -3.131920173922882e+00 5.36904e-13 3.25073e-12 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -4.387788231589997e+01 -4.387788231588807e+01 1.18945e-11 1.55325e-11 2 5.117998011481704e+01 5.117998011481536e+01 1.68399e-12 1.33866e-11 3 -7.240664188912107e+00 -7.240664188916902e+00 4.79528e-12 4.38964e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -2.534759996367609e+01 -2.534759996367125e+01 4.83880e-12 2.45493e-11 2 -5.284890468151601e+01 -5.284890468151636e+01 3.48166e-13 2.92104e-11 3 5.429405449544393e+01 5.429405449543869e+01 5.24381e-12 5.53371e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 2.345488397939084e+00 2.345488397936406e+00 2.67875e-12 1.20086e-11 2 -8.296137062679188e+00 -8.296137062679087e+00 1.01252e-13 1.30829e-11 3 5.902490218315886e+00 5.902490218317851e+00 1.96465e-12 3.35829e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.126993391777442e+02 -1.126993391777356e+02 8.66862e-12 1.55140e-10 2 -3.289670028819901e+01 -3.289670028819650e+01 2.50822e-12 5.84066e-11 3 -8.154428134570337e+01 -8.154428134569214e+01 1.12266e-11 5.62324e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.728389160199620e+02 1.728389160200065e+02 4.45084e-11 8.03198e-11 2 -1.186471070352407e+02 -1.186471070352650e+02 2.42864e-11 8.69136e-11 3 -1.305906025170149e+02 -1.305906025170308e+02 1.58309e-11 4.30020e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.016408901970175e+02 1.016408901970218e+02 4.29168e-12 9.55964e-11 2 -1.406603598436976e+01 -1.406603598437168e+01 1.91669e-12 1.15605e-11 3 1.281828639070303e+02 1.281828639070394e+02 9.06653e-12 4.02451e-10 * ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.950783221747233e+02 -1.950783221747022e+02 2.10605e-11 1.19940e-11 2 -2.411142363018137e+01 -2.411142363019455e+01 1.31877e-11 4.36629e-11 3 1.718487537997804e+02 1.718487537998418e+02 6.13909e-11 1.63567e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.069681767520765e+01 -2.069681767520859e+01 9.34364e-13 9.92983e-12 2 -7.856519947732583e+01 -7.856519947732085e+01 4.98801e-12 3.58398e-11 3 -5.821420563595238e+01 -5.821420563595780e+01 5.41434e-12 3.56408e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 5.538566863770844e+01 5.538566863770855e+01 1.06581e-13 8.04903e-11 2 3.353521975629265e+01 3.353521975628649e+01 6.15330e-12 7.63833e-11 3 -1.970987695790939e+01 -1.970987695790618e+01 3.21521e-12 1.01448e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.904781382450382e+00 -1.904781382448638e+00 1.74394e-12 1.02962e-11 2 -5.023453962024876e+00 -5.023453962024020e+00 8.56204e-13 1.84190e-11 3 -5.089477040411531e+00 -5.089477040395972e+00 1.55582e-11 2.17941e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.219706480293935e+01 -2.219706480293784e+01 1.51346e-12 2.01545e-11 2 4.547480481704822e+01 4.547480481704287e+01 5.35039e-12 7.14806e-11 3 5.931567156216600e+01 5.931567156216683e+01 8.38440e-13 1.38925e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -6.400035713226791e+01 -6.400035713227157e+01 3.66640e-12 3.39497e-11 2 -4.051642349439995e+01 -4.051642349440528e+01 5.32907e-12 1.28537e-11 3 4.122632431457960e+01 4.122632431457624e+01 3.36087e-12 1.02176e-11 ----------------------------------------------------------------------------------------------------- 30 Ni 1 7.250804190128642e+01 7.250804190129804e+01 1.16245e-11 4.13536e-12 2 5.285676543389685e+01 5.285676543388976e+01 7.09832e-12 2.25242e-10 3 2.837015855123785e+01 2.837015855123179e+01 6.05738e-12 1.32538e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 4.125023319084862e+01 4.125023319083690e+01 1.17168e-11 1.46727e-11 2 7.837307097353816e+01 7.837307097354262e+01 4.46221e-12 5.58487e-11 3 6.654484697192358e+01 6.654484697193334e+01 9.76286e-12 1.55040e-11 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.997688813538287e+01 -2.997688813538917e+01 6.30251e-12 1.36211e-11 2 2.166980704005610e+01 2.166980704005095e+01 5.15499e-12 1.85452e-12 3 3.155974865764553e+01 3.155974865764169e+01 3.84404e-12 2.63078e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 17, direction = 1: |F_model - F_numer| error = --------------------------------- = 4.33004e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = No | a0 = 4.84091567993 | (Configuration in file "config-No.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 No 1 1.260969665358975e-01 1.260969665362608e-01 3.63265e-13 4.05903e-12 2 1.074778310773759e-01 1.074778310774195e-01 4.36040e-14 9.92803e-13 3 7.136011621324152e-02 7.136011621345142e-02 2.09902e-13 6.89487e-12 ----------------------------------------------------------------------------------------------------- 2 No 1 -3.403839976675654e-02 -3.403839976661399e-02 1.42553e-13 2.61474e-12 2 7.038036775258775e-01 7.038036775262585e-01 3.81029e-13 1.57785e-12 3 -7.898886030885974e-01 -7.898886030894836e-01 8.86180e-13 4.39193e-12 ----------------------------------------------------------------------------------------------------- 3 No 1 -6.928686051078530e-01 -6.928686051078503e-01 2.66454e-15 4.90186e-12 2 -6.673101812221339e-01 -6.673101812226662e-01 5.32241e-13 3.51641e-12 3 1.290746119263647e+00 1.290746119264059e+00 4.11893e-13 6.57741e-12 ----------------------------------------------------------------------------------------------------- 4 No 1 -9.262300103647017e-02 -9.262300103736447e-02 8.94299e-13 1.79728e-12 2 3.989999345266126e-03 3.989999344314364e-03 9.51762e-13 2.42783e-12 3 2.259702467706224e-01 2.259702467704731e-01 1.49381e-13 3.96061e-12 ----------------------------------------------------------------------------------------------------- 5 No 1 -1.074989930109630e-02 -1.074989930109103e-02 5.27529e-15 2.21514e-12 2 -5.898272325569205e-01 -5.898272325577930e-01 8.72524e-13 2.53153e-12 3 -1.037889706563281e+00 -1.037889706563292e+00 1.15463e-14 1.05536e-11 ----------------------------------------------------------------------------------------------------- 6 No 1 2.947123453243305e-01 2.947123453241821e-01 1.48437e-13 8.73579e-13 2 1.057800125175405e+00 1.057800125175370e+00 3.53051e-14 1.75637e-12 3 -9.497133215321417e-01 -9.497133215315918e-01 5.49893e-13 8.61122e-12 ----------------------------------------------------------------------------------------------------- 7 No 1 1.044181300275312e+00 1.044181300274768e+00 5.44453e-13 3.38485e-12 2 -1.773394362682780e+00 -1.773394362684332e+00 1.55165e-12 3.72813e-12 3 3.947537716593397e-01 3.947537716593107e-01 2.89768e-14 2.93764e-11 * ----------------------------------------------------------------------------------------------------- 8 No 1 -3.247333264432095e+00 -3.247333264432122e+00 2.66454e-14 5.10791e-12 2 8.106473030774436e-01 8.106473030776135e-01 1.69864e-13 4.46720e-12 3 -2.047295073725861e+00 -2.047295073725214e+00 6.47482e-13 3.38751e-12 ----------------------------------------------------------------------------------------------------- 9 No 1 -1.844728794176409e-02 -1.844728794177958e-02 1.54841e-14 3.82857e-13 2 8.068562388847419e-02 8.068562388833452e-02 1.39680e-13 4.25979e-13 3 -1.383148887322178e-01 -1.383148887324442e-01 2.26402e-13 2.55521e-11 * ----------------------------------------------------------------------------------------------------- 10 No 1 -5.970229913198991e-02 -5.970229913214110e-02 1.51198e-13 1.23607e-12 2 -9.355629359861006e-02 -9.355629359858418e-02 2.58821e-14 3.36217e-13 3 6.980268625391933e-02 6.980268625428947e-02 3.70134e-13 7.06935e-13 ----------------------------------------------------------------------------------------------------- 11 No 1 5.010411889609802e-01 5.010411889617062e-01 7.26086e-13 6.43496e-12 2 -7.931763285078965e-01 -7.931763285076079e-01 2.88658e-13 7.41396e-12 3 3.638970480655673e-02 3.638970480617083e-02 3.85900e-13 3.57235e-12 ----------------------------------------------------------------------------------------------------- 12 No 1 -1.554782344702291e+00 -1.554782344702068e+00 2.23599e-13 1.34293e-12 2 8.862657848027923e-01 8.862657848025566e-01 2.35700e-13 9.18710e-13 3 -1.777271189477242e+00 -1.777271189477634e+00 3.91687e-13 2.81353e-12 ----------------------------------------------------------------------------------------------------- 13 No 1 -2.948410566252320e-01 -2.948410566248743e-01 3.57769e-13 2.21595e-12 2 -4.877331628769613e-01 -4.877331628769901e-01 2.88103e-14 3.65280e-12 3 -2.774812408371731e-01 -2.774812408370964e-01 7.67164e-14 3.06921e-13 ----------------------------------------------------------------------------------------------------- 14 No 1 1.414657406102301e-01 1.414657406105110e-01 2.80970e-13 5.88289e-11 * 2 3.089295239537685e-01 3.089295239537611e-01 7.49401e-15 2.66143e-12 3 -5.692532616464467e-02 -5.692532616522156e-02 5.76893e-13 5.17120e-12 ----------------------------------------------------------------------------------------------------- 15 No 1 1.614952385754195e-01 1.614952385755185e-01 9.90041e-14 1.68870e-12 2 -1.848600129928067e+00 -1.848600129927735e+00 3.31957e-13 7.44405e-12 3 -1.963321508646948e+00 -1.963321508646833e+00 1.14575e-13 9.23217e-12 ----------------------------------------------------------------------------------------------------- 16 No 1 7.762683036093716e-01 7.762683036089890e-01 3.82583e-13 3.37798e-11 * 2 3.597052394760240e-01 3.597052394764982e-01 4.74232e-13 8.31113e-13 3 -2.111537674976247e-01 -2.111537674975799e-01 4.48253e-14 4.04787e-12 ----------------------------------------------------------------------------------------------------- 17 No 1 -4.258213633361179e-01 -4.258213633361445e-01 2.65898e-14 4.56472e-11 * 2 -7.405370078797142e-01 -7.405370078800022e-01 2.87992e-13 1.84142e-12 3 -1.338086249571657e+00 -1.338086249573372e+00 1.71463e-12 1.87605e-12 ----------------------------------------------------------------------------------------------------- 18 No 1 4.340355593698803e-01 4.340355593698619e-01 1.83187e-14 5.12365e-11 * 2 -1.094540132247540e+00 -1.094540132247572e+00 3.24185e-14 5.34039e-12 3 -1.415878689435232e+00 -1.415878689434685e+00 5.47562e-13 5.73208e-12 ----------------------------------------------------------------------------------------------------- 19 No 1 7.958237319686857e-01 7.958237319685999e-01 8.58202e-14 6.42353e-12 2 -5.957319481389373e-01 -5.957319481396690e-01 7.31748e-13 1.10367e-12 3 4.972105008967667e-01 4.972105008968610e-01 9.43134e-14 2.12957e-12 ----------------------------------------------------------------------------------------------------- 20 No 1 -6.130992988934773e-01 -6.130992988934388e-01 3.84137e-14 3.49820e-12 2 1.268923274847959e+00 1.268923274849820e+00 1.86096e-12 4.65250e-12 3 8.309728023973024e-01 8.309728023968068e-01 4.95604e-13 5.25957e-12 ----------------------------------------------------------------------------------------------------- 21 No 1 -1.470331666456014e+00 -1.470331666455887e+00 1.27232e-13 1.59694e-12 2 -1.222211309953855e+00 -1.222211309952955e+00 9.00169e-13 3.27072e-12 3 -1.399127403151800e+00 -1.399127403152143e+00 3.43059e-13 3.14793e-12 ----------------------------------------------------------------------------------------------------- 22 No 1 3.254826975660865e+00 3.254826975661764e+00 8.99281e-13 1.03282e-11 2 8.618451729168158e-01 8.618451729168590e-01 4.31877e-14 5.54379e-12 3 3.382068989859313e+00 3.382068989859523e+00 2.09610e-13 6.37268e-13 ----------------------------------------------------------------------------------------------------- 23 No 1 9.313698706146448e-01 9.313698706146843e-01 3.95239e-14 4.08806e-12 2 -3.304217042936369e-02 -3.304217042906325e-02 3.00440e-13 4.29032e-13 3 8.205364417595231e-01 8.205364417597310e-01 2.07834e-13 6.99996e-13 ----------------------------------------------------------------------------------------------------- 24 No 1 5.394312206064760e-01 5.394312206069357e-01 4.59743e-13 3.04301e-12 2 2.415295168172054e-01 2.415295168179539e-01 7.48457e-13 9.01707e-11 * 3 9.556067088920150e-01 9.556067088924527e-01 4.37650e-13 3.16729e-11 * ----------------------------------------------------------------------------------------------------- 25 No 1 -9.689179416855628e-01 -9.689179416864647e-01 9.01945e-13 1.48914e-12 2 -1.000556624692646e+00 -1.000556624692329e+00 3.17302e-13 7.61258e-12 3 6.642760600478245e-01 6.642760600481896e-01 3.65152e-13 6.19182e-11 * ----------------------------------------------------------------------------------------------------- 26 No 1 1.498029747213516e+00 1.498029747215048e+00 1.53144e-12 2.88836e-12 2 6.058070921584853e-01 6.058070921583234e-01 1.61871e-13 2.58926e-12 3 2.162340495055122e+00 2.162340495057121e+00 1.99885e-12 2.30660e-12 ----------------------------------------------------------------------------------------------------- 27 No 1 -7.668652121486810e-01 -7.668652121480986e-01 5.82423e-13 1.39377e-12 2 1.290837003303663e+00 1.290837003302776e+00 8.87068e-13 4.55147e-12 3 1.260384082265020e+00 1.260384082264769e+00 2.51354e-13 2.40830e-12 ----------------------------------------------------------------------------------------------------- 28 No 1 1.300221560656140e-01 1.300221560657007e-01 8.66807e-14 4.22962e-12 2 -1.059789968306823e-01 -1.059789968304528e-01 2.29539e-13 1.79534e-12 3 -8.021979245602442e-02 -8.021979245554992e-02 4.74509e-13 4.91018e-12 ----------------------------------------------------------------------------------------------------- 29 No 1 -7.589289438871011e-01 -7.589289438867375e-01 3.63598e-13 8.62888e-12 2 4.597496211053240e-01 4.597496211036052e-01 1.71879e-12 1.02416e-11 3 -1.074977748819248e+00 -1.074977748818347e+00 9.01057e-13 7.95453e-12 ----------------------------------------------------------------------------------------------------- 30 No 1 1.913792158015553e-01 1.913792158004569e-01 1.09843e-12 5.18255e-12 2 2.701145554559266e+00 2.701145554558473e+00 7.92699e-13 2.15250e-12 3 1.016840029395241e+00 1.016840029394650e+00 5.91527e-13 4.40803e-12 ----------------------------------------------------------------------------------------------------- 31 No 1 6.591223899436504e-01 6.591223899450253e-01 1.37490e-12 6.25355e-12 2 -8.983048765065622e-01 -8.983048765058865e-01 6.75682e-13 1.21547e-12 3 9.006465258330953e-01 9.006465258333940e-01 2.98650e-13 2.52431e-12 ----------------------------------------------------------------------------------------------------- 32 No 1 -4.699513666839271e-01 -4.699513666834764e-01 4.50695e-13 2.48485e-12 2 1.953584140215247e-01 1.953584140223462e-01 8.21565e-13 5.62125e-12 3 -2.236077166885883e-02 -2.236077166856951e-02 2.89321e-13 6.38113e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 4, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.38537e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Np | a0 = 5.22600269318 | (Configuration in file "config-Np.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Np 1 -1.472912233700123e+01 -1.472912233700165e+01 4.15668e-13 1.23922e-10 2 -1.540080719444481e+01 -1.540080719446523e+01 2.04157e-11 1.41494e-10 3 -1.649041166893121e+01 -1.649041166893384e+01 2.63256e-12 3.43796e-11 ----------------------------------------------------------------------------------------------------- 2 Np 1 8.523011329688389e+00 8.523011329674958e+00 1.34310e-11 1.58288e-10 2 -1.217414146567394e+01 -1.217414146569210e+01 1.81650e-11 8.13376e-11 3 -6.482015385095397e+01 -6.482015385094444e+01 9.53548e-12 8.92015e-11 ----------------------------------------------------------------------------------------------------- 3 Np 1 -1.058067548152951e+01 -1.058067548152830e+01 1.20970e-12 6.44569e-11 2 -3.842320331509788e+01 -3.842320331508232e+01 1.55609e-11 1.15428e-10 3 -1.096714953762578e+01 -1.096714953764328e+01 1.74989e-11 3.23617e-11 ----------------------------------------------------------------------------------------------------- 4 Np 1 -2.775545264166875e+01 -2.775545264167070e+01 1.94689e-12 4.56168e-11 2 2.230838859606772e+01 2.230838859605981e+01 7.91545e-12 1.74090e-10 3 1.422778366463524e+01 1.422778366463193e+01 3.31113e-12 2.84324e-11 ----------------------------------------------------------------------------------------------------- 5 Np 1 -4.261530194711990e+00 -4.261530194715841e+00 3.85114e-12 1.87317e-12 2 -1.063941415494214e+01 -1.063941415494701e+01 4.87077e-12 1.35620e-10 3 -1.136649286657705e+01 -1.136649286657322e+01 3.83338e-12 2.03357e-11 ----------------------------------------------------------------------------------------------------- 6 Np 1 1.692317563710404e+01 1.692317563710462e+01 5.82645e-13 1.54756e-11 2 -2.839107368918058e+01 -2.839107368918732e+01 6.74660e-12 1.77565e-11 3 -3.212460109117767e+01 -3.212460109116319e+01 1.44809e-11 1.02673e-11 ----------------------------------------------------------------------------------------------------- 7 Np 1 1.399019739981334e+01 1.399019739981907e+01 5.73230e-12 4.52154e-11 2 -8.265149266138874e+00 -8.265149266153189e+00 1.43157e-11 6.09646e-11 3 -2.783851910756904e+00 -2.783851910745541e+00 1.13634e-11 5.32201e-11 ----------------------------------------------------------------------------------------------------- 8 Np 1 7.516251380179767e+00 7.516251380182248e+00 2.48068e-12 2.38014e-11 2 3.933621477586939e+01 3.933621477585617e+01 1.32161e-11 4.43663e-11 3 2.432823032759794e+01 2.432823032759492e+01 3.02691e-12 3.86500e-11 ----------------------------------------------------------------------------------------------------- 9 Np 1 -2.931927139549661e+01 -2.931927139548777e+01 8.83915e-12 4.74643e-11 2 -2.552389639516252e+01 -2.552389639516085e+01 1.66978e-12 6.53984e-11 3 -1.944286325940631e+01 -1.944286325939195e+01 1.43636e-11 3.33884e-11 ----------------------------------------------------------------------------------------------------- 10 Np 1 3.021432033841423e+01 3.021432033839704e+01 1.71880e-11 2.75584e-11 2 1.749683562675743e+01 1.749683562675973e+01 2.29505e-12 6.34159e-12 3 -1.425874081884964e+01 -1.425874081885003e+01 3.92575e-13 8.17320e-11 ----------------------------------------------------------------------------------------------------- 11 Np 1 1.796564261736453e+01 1.796564261736173e+01 2.79954e-12 2.48264e-11 2 3.432700231217282e+01 3.432700231216622e+01 6.59384e-12 5.56994e-11 3 5.626104383792069e+01 5.626104383791913e+01 1.56319e-12 3.35660e-11 ----------------------------------------------------------------------------------------------------- 12 Np 1 -8.926082285541316e+00 -8.926082285551519e+00 1.02034e-11 9.04272e-11 2 8.840372158405120e+00 8.840372158409330e+00 4.20997e-12 8.06338e-10 * 3 2.410807523070839e+01 2.410807523066340e+01 4.49916e-11 5.88436e-11 ----------------------------------------------------------------------------------------------------- 13 Np 1 -1.080143634910059e+01 -1.080143634910955e+01 8.96705e-12 4.94467e-11 2 4.675566859666194e+00 4.675566859659102e+00 7.09210e-12 3.02780e-11 3 -2.843866194513164e+00 -2.843866194514988e+00 1.82476e-12 1.34208e-11 ----------------------------------------------------------------------------------------------------- 14 Np 1 2.131928908973189e-01 2.131928908974701e-01 1.51212e-13 3.68777e-12 2 -5.066900329652922e-01 -5.066900329614080e-01 3.88423e-12 3.04394e-11 3 2.391316083611851e+00 2.391316083609088e+00 2.76223e-12 4.28253e-11 ----------------------------------------------------------------------------------------------------- 15 Np 1 -6.088126003892610e-01 -6.088126003862586e-01 3.00238e-12 1.53481e-11 2 2.405373682289128e+01 2.405373682287813e+01 1.31521e-11 6.29967e-11 3 3.024099791703126e+01 3.024099791703783e+01 6.56897e-12 5.56923e-11 ----------------------------------------------------------------------------------------------------- 16 Np 1 -1.887175946264651e+01 -1.887175946266167e+01 1.51594e-11 3.66391e-11 2 -2.247914286050410e+00 -2.247914286065876e+00 1.54659e-11 1.34611e-10 3 -2.613287605632760e+01 -2.613287605632819e+01 5.86198e-13 6.41265e-12 ----------------------------------------------------------------------------------------------------- 17 Np 1 -1.024795472515940e+01 -1.024795472514753e+01 1.18661e-11 3.74722e-11 2 -4.502788952432237e+00 -4.502788952437794e+00 5.55733e-12 5.96243e-11 3 4.855164337702201e+00 4.855164337675159e+00 2.70415e-11 9.93516e-12 ----------------------------------------------------------------------------------------------------- 18 Np 1 -3.038852547880293e+01 -3.038852547877620e+01 2.67271e-11 1.54401e-11 2 3.462918111567976e+01 3.462918111567308e+01 6.67910e-12 2.30088e-10 3 -2.866620954482385e+01 -2.866620954482722e+01 3.37153e-12 4.25899e-11 ----------------------------------------------------------------------------------------------------- 19 Np 1 4.145265060506711e+00 4.145265060494816e+00 1.18954e-11 8.06786e-11 2 -9.270380970062124e+00 -9.270380970030946e+00 3.11786e-11 2.09507e-10 3 1.390892545909375e+01 1.390892545910788e+01 1.41238e-11 2.96172e-11 ----------------------------------------------------------------------------------------------------- 20 Np 1 -3.341457988687219e+00 -3.341457988692825e+00 5.60529e-12 2.35207e-10 2 -6.500581062421701e+00 -6.500581062432877e+00 1.11759e-11 3.26743e-11 3 2.937324447516176e+00 2.937324447508720e+00 7.45626e-12 1.26340e-10 ----------------------------------------------------------------------------------------------------- 21 Np 1 3.504195921209043e+01 3.504195921209462e+01 4.19220e-12 5.97339e-10 * 2 -2.220572250414344e+01 -2.220572250413009e+01 1.33547e-11 1.31124e-10 3 3.540222818749040e+01 3.540222818749890e+01 8.49809e-12 1.19336e-10 ----------------------------------------------------------------------------------------------------- 22 Np 1 -2.979882826452330e+00 -2.979882826455500e+00 3.16902e-12 3.97749e-11 2 1.620144774589716e+01 1.620144774588189e+01 1.52731e-11 1.61815e-10 3 -2.460388973311627e+01 -2.460388973312266e+01 6.39133e-12 4.25544e-11 ----------------------------------------------------------------------------------------------------- 23 Np 1 -3.625018803329116e+00 -3.625018803314352e+00 1.47637e-11 6.55307e-11 2 -1.728383256396118e+01 -1.728383256395869e+01 2.49045e-12 5.65237e-11 3 1.453410467169373e+01 1.453410467168074e+01 1.29887e-11 9.43388e-11 ----------------------------------------------------------------------------------------------------- 24 Np 1 2.523947340486678e+01 2.523947340487370e+01 6.91358e-12 2.86029e-11 2 -1.383145548635180e+01 -1.383145548640585e+01 5.40581e-11 1.74367e-10 3 2.941680741312306e+01 2.941680741312582e+01 2.75691e-12 4.38796e-11 ----------------------------------------------------------------------------------------------------- 25 Np 1 -8.373309840113574e+00 -8.373309840138340e+00 2.47660e-11 1.29926e-10 2 -2.336906535222370e+01 -2.336906535221693e+01 6.76792e-12 9.21005e-11 3 -2.988283552630497e+01 -2.988283552630352e+01 1.44595e-12 1.52482e-11 ----------------------------------------------------------------------------------------------------- 26 Np 1 -7.834416350586257e+00 -7.834416350572599e+00 1.36584e-11 1.84847e-10 2 4.856580617378005e+01 4.856580617377986e+01 1.84741e-13 1.70715e-10 3 -4.918678894083900e+01 -4.918678894083673e+01 2.27374e-12 3.05107e-11 ----------------------------------------------------------------------------------------------------- 27 Np 1 -7.093084725251588e+00 -7.093084725271124e+00 1.95364e-11 5.96820e-11 2 -3.218059851675318e+01 -3.218059851674833e+01 4.84590e-12 9.23706e-11 3 4.789569774977627e+01 4.789569774974783e+01 2.84359e-11 6.07940e-11 ----------------------------------------------------------------------------------------------------- 28 Np 1 -2.890673247955462e+01 -2.890673247956346e+01 8.83915e-12 8.49809e-11 2 3.153072111391602e+01 3.153072111389318e+01 2.28368e-11 1.98206e-11 3 3.212174449354026e+01 3.212174449358270e+01 4.24407e-11 1.12564e-10 ----------------------------------------------------------------------------------------------------- 29 Np 1 3.449656404373810e+01 3.449656404371465e+01 2.34550e-11 3.72680e-11 2 -4.132264675506321e+01 -4.132264675507297e+01 9.76286e-12 2.89759e-11 3 -5.145482512270485e+01 -5.145482512269952e+01 5.32197e-12 4.43521e-11 ----------------------------------------------------------------------------------------------------- 30 Np 1 2.595365544077040e+01 2.595365544077504e+01 4.63629e-12 2.20801e-11 2 6.731665709370567e-01 6.731665709308038e-01 6.25289e-12 5.66767e-11 3 1.503826881193391e+01 1.503826881194544e+01 1.15232e-11 1.11008e-10 ----------------------------------------------------------------------------------------------------- 31 Np 1 5.549768401351962e+00 5.549768401377091e+00 2.51292e-11 1.12952e-10 2 3.665082836677520e-01 3.665082836789280e-01 1.11759e-11 3.11500e-11 3 6.606182162502378e+00 6.606182162514872e+00 1.24940e-11 1.36414e-10 ----------------------------------------------------------------------------------------------------- 32 Np 1 2.872048809236738e+00 2.872048809229299e+00 7.43849e-12 6.42739e-11 2 2.903441380736134e+01 2.903441380737446e+01 1.31202e-11 8.04654e-11 3 3.075166132703080e+01 3.075166132707744e+01 4.66400e-11 1.01370e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = --------------------------------- = 3.04930e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = O | a0 = 1.81535148621 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 1.233626421956365e+01 1.233626421897239e+01 5.91251e-10 2.65573e-09 2 1.320396486390785e+01 1.320396486402507e+01 1.17224e-10 8.03613e-10 3 1.009126904456109e+01 1.009126904418850e+01 3.72593e-10 2.26681e-09 ----------------------------------------------------------------------------------------------------- 2 O 1 5.261568491324520e+02 5.261568491331395e+02 6.87578e-10 1.89220e-09 2 -1.175986718738418e+03 -1.175986718738603e+03 1.85082e-10 3.86217e-09 3 -1.777486281305513e+03 -1.777486281305666e+03 1.53022e-10 2.38924e-09 ----------------------------------------------------------------------------------------------------- 3 O 1 -9.970034098437627e+02 -9.970034098440618e+02 2.99110e-10 2.12310e-09 2 4.259381926073412e+01 4.259381926052448e+01 2.09639e-10 2.02596e-09 3 8.155211927357434e+02 8.155211927357188e+02 2.45564e-11 8.03766e-10 ----------------------------------------------------------------------------------------------------- 4 O 1 5.305712752095574e+02 5.305712752090737e+02 4.83624e-10 1.24396e-09 2 5.574104477436734e+03 5.574104477439025e+03 2.29102e-09 5.32327e-09 3 -6.734355580047775e+03 -6.734355580047958e+03 1.82808e-10 3.53702e-09 ----------------------------------------------------------------------------------------------------- 5 O 1 9.453127772601010e+02 9.453127772603190e+02 2.17938e-10 3.03203e-09 2 -1.668096794043398e+02 -1.668096794047120e+02 3.72182e-10 1.26079e-09 3 -7.113129954880420e+02 -7.113129954883100e+02 2.67960e-10 5.36488e-10 ----------------------------------------------------------------------------------------------------- 6 O 1 -2.627860646228873e+01 -2.627860646215802e+01 1.30708e-10 5.58967e-09 2 3.789880017957909e+02 3.789880017953205e+02 4.70379e-10 1.73344e-09 3 -4.653585667493680e+02 -4.653585667493095e+02 5.84919e-11 4.78701e-09 ----------------------------------------------------------------------------------------------------- 7 O 1 1.760951051860904e+01 1.760951051813220e+01 4.76842e-10 2.19580e-09 2 -3.140817420627621e+02 -3.140817420625598e+02 2.02306e-10 1.46599e-09 3 4.961409054527519e+02 4.961409054537509e+02 9.98966e-10 5.34487e-09 ----------------------------------------------------------------------------------------------------- 8 O 1 2.169022251671422e+03 2.169022251670307e+03 1.11413e-09 1.61390e-09 2 -3.577469649384770e+03 -3.577469649385120e+03 3.50155e-10 5.60749e-09 3 -4.533210906032768e+03 -4.533210906032616e+03 1.52795e-10 5.29235e-09 ----------------------------------------------------------------------------------------------------- 9 O 1 -6.703436693697166e+02 -6.703436693697591e+02 4.25189e-11 4.23358e-09 2 -4.020475574827737e+02 -4.020475574826719e+02 1.01750e-10 3.19864e-09 3 -1.387682401106398e+03 -1.387682401106707e+03 3.09228e-10 2.30830e-09 ----------------------------------------------------------------------------------------------------- 10 O 1 -7.815672135386805e+03 -7.815672135386851e+03 4.54747e-11 1.90084e-09 2 9.725632072526787e+03 9.725632072530900e+03 4.11274e-09 9.15497e-09 3 -1.644186330214843e+03 -1.644186330215475e+03 6.32099e-10 2.93335e-09 ----------------------------------------------------------------------------------------------------- 11 O 1 -4.825092925785633e+01 -4.825092925861446e+01 7.58128e-10 2.01703e-08 * 2 2.628497552560829e+02 2.628497552562428e+02 1.59901e-10 1.58212e-09 3 1.613043663973079e+03 1.613043663973567e+03 4.88853e-10 3.40106e-09 ----------------------------------------------------------------------------------------------------- 12 O 1 -2.123374143456325e+02 -2.123374143458491e+02 2.16573e-10 4.77527e-09 2 9.266867586305619e+02 9.266867586306896e+02 1.27670e-10 6.83133e-09 3 1.819842169061834e+02 1.819842169062153e+02 3.18892e-11 1.29782e-09 ----------------------------------------------------------------------------------------------------- 13 O 1 7.442702462824914e+03 7.442702462825445e+03 5.31145e-10 3.84716e-09 2 -9.925669835054590e+03 -9.925669835054874e+03 2.83762e-10 1.23291e-08 3 5.580391024171347e+02 5.580391024170848e+02 4.99085e-11 5.91274e-09 ----------------------------------------------------------------------------------------------------- 14 O 1 4.040482759590780e+01 4.040482759573318e+01 1.74623e-10 4.74358e-10 2 -8.697608341532206e+00 -8.697608341509042e+00 2.31637e-11 1.40698e-08 3 -2.534170800168100e+01 -2.534170800189099e+01 2.09990e-10 1.78427e-09 ----------------------------------------------------------------------------------------------------- 15 O 1 6.341708642309893e+02 6.341708642308803e+02 1.09026e-10 4.86966e-09 2 7.495207028783944e+02 7.495207028779882e+02 4.06203e-10 4.43083e-09 3 1.217986534307959e+02 1.217986534307924e+02 3.52429e-12 8.23377e-10 ----------------------------------------------------------------------------------------------------- 16 O 1 5.591888394714472e+02 5.591888394711721e+02 2.75122e-10 1.57229e-09 2 5.692352995880143e+02 5.692352995887181e+02 7.03835e-10 2.61730e-08 * 3 1.145976553215873e+03 1.145976553215587e+03 2.85354e-10 3.58091e-09 ----------------------------------------------------------------------------------------------------- 17 O 1 -6.661247960319872e+02 -6.661247960315904e+02 3.96767e-10 5.06134e-10 2 -5.765123568561734e+03 -5.765123568561693e+03 4.09273e-11 3.95539e-09 3 6.557154924495608e+03 6.557154924495107e+03 5.01132e-10 1.57124e-08 ----------------------------------------------------------------------------------------------------- 18 O 1 -1.196724950883315e+03 -1.196724950882758e+03 5.57293e-10 1.23669e-09 2 -7.467889794908698e+02 -7.467889794909461e+02 7.62839e-11 4.27053e-09 3 1.996307322336216e+02 1.996307322335315e+02 9.01252e-11 5.72015e-09 ----------------------------------------------------------------------------------------------------- 19 O 1 1.379530637961120e+02 1.379530637966241e+02 5.12131e-10 2.26044e-09 2 -1.233638725609536e+02 -1.233638725603134e+02 6.40199e-10 4.77129e-10 3 9.222877590337285e+01 9.222877590370616e+01 3.33316e-10 4.77169e-09 ----------------------------------------------------------------------------------------------------- 20 O 1 -7.735969461795418e+01 -7.735969461757986e+01 3.74314e-10 5.90532e-10 2 3.230411397282744e+02 3.230411397280233e+02 2.51134e-10 9.68816e-09 3 6.835009763619595e+01 6.835009763609459e+01 1.01366e-10 1.43849e-09 ----------------------------------------------------------------------------------------------------- 21 O 1 3.716756502536670e+02 3.716756502554224e+02 1.75544e-09 5.19884e-09 2 -7.326223666956838e+02 -7.326223666955573e+02 1.26533e-10 3.77281e-09 3 -4.286204226736876e+01 -4.286204226775420e+01 3.85434e-10 1.67493e-09 ----------------------------------------------------------------------------------------------------- 22 O 1 1.268323595307565e+04 1.268323595307765e+04 1.99543e-09 2.80852e-09 2 -2.766960816922895e+03 -2.766960816923400e+03 5.04770e-10 1.73304e-09 3 -1.590478409896642e+04 -1.590478409896754e+04 1.11868e-09 1.56942e-08 ----------------------------------------------------------------------------------------------------- 23 O 1 3.853771499939497e+00 3.853771500157587e+00 2.18090e-10 4.08087e-10 2 7.467578533359974e+00 7.467578533438781e+00 7.88063e-11 3.41251e-09 3 1.992276500362690e+00 1.992276501002948e+00 6.40258e-10 9.80024e-10 ----------------------------------------------------------------------------------------------------- 24 O 1 -1.287848982628460e+04 -1.287848982628515e+04 5.47516e-10 5.68980e-09 2 2.578586528557776e+03 2.578586528558400e+03 6.23459e-10 2.67983e-09 3 1.590237823744486e+04 1.590237823744471e+04 1.47338e-10 2.01599e-08 * ----------------------------------------------------------------------------------------------------- 25 O 1 -9.243666266841965e+02 -9.243666266849920e+02 7.95467e-10 3.19835e-09 2 -1.686333151488236e+02 -1.686333151491920e+02 3.68345e-10 6.14116e-09 3 4.823343452571310e+02 4.823343452572974e+02 1.66381e-10 8.39276e-09 ----------------------------------------------------------------------------------------------------- 26 O 1 -1.377624891446241e+03 -1.377624891446580e+03 3.39242e-10 4.54725e-09 2 3.050138213159985e+03 3.050138213157695e+03 2.28965e-09 6.36146e-09 3 -6.198815838537612e+03 -6.198815838539837e+03 2.22553e-09 1.01018e-08 ----------------------------------------------------------------------------------------------------- 27 O 1 -8.222814071157365e+03 -8.222814071156974e+03 3.91083e-10 2.71393e-09 2 -1.030060395676036e+04 -1.030060395676504e+04 4.68572e-09 1.08703e-08 3 7.827487924150671e+03 7.827487924147076e+03 3.59523e-09 7.85894e-09 ----------------------------------------------------------------------------------------------------- 28 O 1 -5.023655665781828e+02 -5.023655665775316e+02 6.51141e-10 4.50115e-09 2 3.024443464216278e+02 3.024443464213088e+02 3.19062e-10 4.29083e-09 3 3.752961395376331e+02 3.752961395378945e+02 2.61423e-10 7.63055e-09 ----------------------------------------------------------------------------------------------------- 29 O 1 -1.187402053220898e+03 -1.187402053220903e+03 4.77485e-12 7.52721e-09 2 2.919472484774960e+03 2.919472484777675e+03 2.71484e-09 1.84787e-08 * 3 3.683313707152746e+03 3.683313707152826e+03 8.00355e-11 4.35057e-09 ----------------------------------------------------------------------------------------------------- 30 O 1 1.598137338363414e+02 1.598137338370951e+02 7.53744e-10 1.78375e-09 2 5.316041394508977e+01 5.316041394551092e+01 4.21153e-10 3.67571e-10 3 -1.628758054084166e+02 -1.628758054090156e+02 5.98931e-10 5.98027e-09 ----------------------------------------------------------------------------------------------------- 31 O 1 4.764640521506076e+02 4.764640521517214e+02 1.11379e-09 8.41106e-09 2 4.307459712403513e+02 4.307459712396928e+02 6.58474e-10 2.11276e-08 * 3 1.935167858466386e+02 1.935167858476929e+02 1.05430e-09 3.73618e-09 ----------------------------------------------------------------------------------------------------- 32 O 1 1.009268649482351e+04 1.009268649482305e+04 4.60204e-10 1.32532e-08 2 8.266988138012070e+03 8.266988138015447e+03 3.37786e-09 1.11559e-08 3 -7.380069492087589e+02 -7.380069492083730e+02 3.85853e-10 5.18628e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 23, direction = 3: |F_model - F_numer| error = --------------------------------- = 3.21370e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Os | a0 = 3.96075630188 | (Configuration in file "config-Os.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Os 1 -6.209826679693272e+01 -6.209826679692424e+01 8.48388e-12 1.71028e-11 2 -5.113331241896958e+01 -5.113331241891746e+01 5.21183e-11 6.79847e-11 3 -8.375121872305158e+01 -8.375121872305697e+01 5.38591e-12 1.67404e-11 ----------------------------------------------------------------------------------------------------- 2 Os 1 -2.952494384889080e+01 -2.952494384891862e+01 2.78213e-11 9.09033e-11 2 6.078190525984395e+01 6.078190525983849e+01 5.45697e-12 1.20274e-10 3 -2.716413102091084e+01 -2.716413102092464e+01 1.37952e-11 1.76517e-10 ----------------------------------------------------------------------------------------------------- 3 Os 1 -4.577491472066153e+01 -4.577491472067443e+01 1.29035e-11 1.73607e-10 2 -3.699644760921782e+01 -3.699644760920438e+01 1.34435e-11 6.72884e-12 3 1.414142923153362e+02 1.414142923153355e+02 6.53699e-13 9.58096e-11 ----------------------------------------------------------------------------------------------------- 4 Os 1 1.957770901990482e+00 1.957770901998460e+00 7.97806e-12 9.46665e-12 2 5.887846648776505e+01 5.887846648778634e+01 2.12950e-11 9.49996e-11 3 3.635590788158810e+01 3.635590788162683e+01 3.87317e-11 7.63478e-11 ----------------------------------------------------------------------------------------------------- 5 Os 1 9.551906344234060e+01 9.551906344231772e+01 2.28795e-11 1.69834e-10 2 -3.851462290720235e+01 -3.851462290720218e+01 1.70530e-13 3.07239e-11 3 -1.026094968406411e+02 -1.026094968406256e+02 1.54898e-11 4.02665e-10 ----------------------------------------------------------------------------------------------------- 6 Os 1 4.969085708926842e+00 4.969085708930983e+00 4.14069e-12 7.01519e-11 2 -1.364478265797826e+01 -1.364478265801239e+01 3.41220e-11 2.14218e-10 3 -2.443088136131031e+01 -2.443088136129143e+01 1.88756e-11 1.08148e-10 ----------------------------------------------------------------------------------------------------- 7 Os 1 2.427996002098508e+01 2.427996002098711e+01 2.02860e-12 6.62723e-11 2 1.560286428239920e+00 1.560286428228276e+00 1.16440e-11 3.06546e-11 3 2.670997467276315e+01 2.670997467275493e+01 8.22453e-12 2.09930e-11 ----------------------------------------------------------------------------------------------------- 8 Os 1 7.314947726763016e+01 7.314947726764559e+01 1.54330e-11 1.72236e-10 2 3.935464622046586e+01 3.935464622044531e+01 2.05489e-11 1.36218e-10 3 -4.762974956005949e+01 -4.762974956005954e+01 5.68434e-14 3.66924e-11 ----------------------------------------------------------------------------------------------------- 9 Os 1 -4.088011309333832e+01 -4.088011309333862e+01 3.05533e-13 1.55083e-10 2 -7.444928747976070e+01 -7.444928747983860e+01 7.79039e-11 2.06398e-10 3 -6.361298073606452e+01 -6.361298073606004e+01 4.48352e-12 1.06454e-10 ----------------------------------------------------------------------------------------------------- 10 Os 1 1.341752329835769e+01 1.341752329835020e+01 7.49623e-12 1.79270e-10 2 1.364691549987915e+02 1.364691549988065e+02 1.50351e-11 1.23123e-10 3 -7.923633190789320e+01 -7.923633190788620e+01 7.00595e-12 5.56923e-11 ----------------------------------------------------------------------------------------------------- 11 Os 1 -2.052816898751550e+01 -2.052816898751684e+01 1.33227e-12 1.93015e-10 2 -9.093485475225316e+01 -9.093485475229915e+01 4.59863e-11 2.35104e-10 3 1.402925550847359e+02 1.402925550847417e+02 5.74119e-12 7.30154e-11 ----------------------------------------------------------------------------------------------------- 12 Os 1 -2.874985914884192e+01 -2.874985914884372e+01 1.80478e-12 5.33049e-11 2 6.530467355080906e+01 6.530467355083162e+01 2.25668e-11 1.42165e-10 3 5.410063154991670e+01 5.410063154996519e+01 4.84874e-11 2.43574e-10 ----------------------------------------------------------------------------------------------------- 13 Os 1 6.876818960881357e+01 6.876818960877632e+01 3.72467e-11 4.55742e-11 2 -3.968793802011932e+01 -3.968793802014400e+01 2.46771e-11 3.67706e-11 3 -4.990866532791068e+01 -4.990866532791322e+01 2.54374e-12 1.23798e-10 ----------------------------------------------------------------------------------------------------- 14 Os 1 5.860644137350113e+01 5.860644137349147e+01 9.65628e-12 9.84528e-11 2 3.363688245183880e+00 3.363688245163492e+00 2.03877e-11 1.45028e-10 3 -7.252625191148695e+01 -7.252625191148728e+01 3.26850e-13 1.68811e-10 ----------------------------------------------------------------------------------------------------- 15 Os 1 5.196202174067371e+01 5.196202174067135e+01 2.35900e-12 3.26068e-11 2 -2.589788574461573e+01 -2.589788574461927e+01 3.53850e-12 1.10401e-10 3 -3.461827044163474e+00 -3.461827044160488e+00 2.98606e-12 6.42939e-11 ----------------------------------------------------------------------------------------------------- 16 Os 1 -1.529810101131118e+02 -1.529810101130969e+02 1.49498e-11 1.02347e-10 2 7.540988645744588e+01 7.540988645743630e+01 9.57812e-12 2.58495e-10 3 3.392954506217827e+01 3.392954506219084e+01 1.25695e-11 3.50155e-11 ----------------------------------------------------------------------------------------------------- 17 Os 1 -1.926374961130758e+01 -1.926374961133939e+01 3.18003e-11 2.85471e-10 2 -2.488044749344044e+01 -2.488044749346289e+01 2.24532e-11 1.11584e-10 3 9.528425501703708e+00 9.528425501699811e+00 3.89733e-12 1.13085e-10 ----------------------------------------------------------------------------------------------------- 18 Os 1 -4.396571682701025e+01 -4.396571682699172e+01 1.85381e-11 9.35714e-11 2 3.174741686098780e+01 3.174741686098030e+01 7.49978e-12 2.58407e-10 3 6.833502065923963e+01 6.833502065921171e+01 2.79243e-11 5.89466e-11 ----------------------------------------------------------------------------------------------------- 19 Os 1 -1.927709631321300e+01 -1.927709631322021e+01 7.20490e-12 7.19780e-11 2 -1.108713755881645e+01 -1.108713755881240e+01 4.05009e-12 1.08505e-10 3 -6.771233030444442e+00 -6.771233030440774e+00 3.66818e-12 9.93277e-11 ----------------------------------------------------------------------------------------------------- 20 Os 1 -1.460620693260789e+01 -1.460620693259573e+01 1.21574e-11 1.08040e-10 2 -2.028167208225137e+01 -2.028167208226309e+01 1.17168e-11 5.26903e-11 3 -7.882189870178517e+00 -7.882189870184388e+00 5.87086e-12 1.63173e-10 ----------------------------------------------------------------------------------------------------- 21 Os 1 -5.053884248764979e+01 -5.053884248765766e+01 7.87281e-12 1.16017e-10 2 -8.484504482819318e+01 -8.484504482819827e+01 5.08749e-12 4.93401e-11 3 -1.845930429012407e+01 -1.845930429011754e+01 6.52989e-12 3.67635e-11 ----------------------------------------------------------------------------------------------------- 22 Os 1 5.792497736665229e+01 5.792497736662986e+01 2.24247e-11 3.32108e-11 2 2.955504512241756e+01 2.955504512251172e+01 9.41647e-11 1.22920e-10 3 1.819400439165506e+01 1.819400439163886e+01 1.62004e-11 1.37387e-10 ----------------------------------------------------------------------------------------------------- 23 Os 1 3.062882307939174e+01 3.062882307934114e+01 5.06049e-11 3.18749e-11 2 -2.162801679751984e+01 -2.162801679752607e+01 6.22791e-12 1.17847e-10 3 8.378661863611644e+00 8.378661863608613e+00 3.03046e-12 2.86153e-11 ----------------------------------------------------------------------------------------------------- 24 Os 1 -2.086252887214165e+01 -2.086252887211802e+01 2.36362e-11 1.00314e-10 2 6.213189319082472e+01 6.213189319081921e+01 5.51381e-12 1.43594e-10 3 2.610230764300567e+01 2.610230764299626e+01 9.40759e-12 2.40476e-10 ----------------------------------------------------------------------------------------------------- 25 Os 1 -2.581439562092271e+01 -2.581439562087871e+01 4.40004e-11 1.11745e-09 * 2 -1.051907848487832e+02 -1.051907848487646e+02 1.85452e-11 1.25866e-10 3 -7.666159243873331e+01 -7.666159243878015e+01 4.68390e-11 1.06112e-10 ----------------------------------------------------------------------------------------------------- 26 Os 1 2.112748417867355e+00 2.112748417875735e+00 8.38041e-12 9.99703e-11 2 5.842457233756648e+01 5.842457233753572e+01 3.07594e-11 1.06198e-10 3 -1.152784453897146e+02 -1.152784453897189e+02 4.26326e-12 2.33200e-11 ----------------------------------------------------------------------------------------------------- 27 Os 1 3.930938180986931e+01 3.930938180986922e+01 9.94760e-14 9.20366e-11 2 -3.742203764234907e+01 -3.742203764234274e+01 6.32383e-12 1.48255e-10 3 3.327383387340065e+01 3.327383387343320e+01 3.25500e-11 1.91257e-10 ----------------------------------------------------------------------------------------------------- 28 Os 1 -7.499998757989701e+01 -7.499998757980526e+01 9.17453e-11 1.09196e-10 2 8.974972312408143e+01 8.974972312411983e+01 3.83977e-11 2.05132e-09 * 3 1.250839297433351e+02 1.250839297432996e+02 3.54703e-11 1.68427e-10 ----------------------------------------------------------------------------------------------------- 29 Os 1 4.875734245046586e+01 4.875734245047839e+01 1.25269e-11 8.11298e-11 2 -5.006768219250318e+01 -5.006768219246325e+01 3.99325e-11 1.17055e-10 3 -3.836428289795922e+01 -3.836428289799517e+01 3.59535e-11 1.31188e-10 ----------------------------------------------------------------------------------------------------- 30 Os 1 3.489182427075596e+01 3.489182427076575e+01 9.78417e-12 1.62025e-10 2 1.551535517919693e+01 1.551535517917704e+01 1.98863e-11 3.78220e-10 3 2.108362861302216e+01 2.108362861307382e+01 5.16636e-11 4.79403e-11 ----------------------------------------------------------------------------------------------------- 31 Os 1 -5.528520565025745e+00 -5.528520565021633e+00 4.11138e-12 3.97842e-11 2 -2.236906815248690e+01 -2.236906815247556e+01 1.13403e-11 2.48882e-10 3 1.299161993491072e+01 1.299161993490933e+01 1.39266e-12 1.72360e-10 ----------------------------------------------------------------------------------------------------- 32 Os 1 4.913969076084639e+01 4.913969076084383e+01 2.56506e-12 3.01640e-10 2 2.078430972284052e+01 2.078430972281188e+01 2.86455e-11 2.04551e-10 3 6.197424356024363e+01 6.197424356021466e+01 2.89688e-11 2.35360e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 7, direction = 2: |F_model - F_numer| error = --------------------------------- = 7.46274e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = P | a0 = 2.94305515289 | (Configuration in file "config-P.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 1.441447655409697e+01 1.441447655407642e+01 2.05507e-11 1.65489e-10 2 1.702889003802316e+00 1.702889003801797e+00 5.19140e-13 1.40958e-10 3 3.420246767910559e+00 3.420246767912057e+00 1.49836e-12 2.53790e-10 ----------------------------------------------------------------------------------------------------- 2 P 1 -4.836309729685541e+02 -4.836309729684698e+02 8.43556e-11 5.85317e-10 2 6.395913487000246e+02 6.395913487000089e+02 1.56888e-11 3.98859e-09 * 3 -1.058538362656795e+00 -1.058538362665213e+00 8.41749e-12 1.57977e-10 ----------------------------------------------------------------------------------------------------- 3 P 1 -5.591230837118079e+02 -5.591230837118158e+02 7.84439e-12 2.93539e-10 2 -5.286002656770088e+01 -5.286002656770356e+01 2.67875e-12 1.10973e-10 3 -4.454122308490200e+02 -4.454122308489628e+02 5.71845e-11 1.92745e-09 * ----------------------------------------------------------------------------------------------------- 4 P 1 5.242220538105946e+00 5.242220538126942e+00 2.09956e-11 3.47402e-11 2 -1.714149017357107e+01 -1.714149017355519e+01 1.58735e-11 9.66125e-11 3 4.255501305250171e+01 4.255501305252536e+01 2.36469e-11 2.43155e-10 ----------------------------------------------------------------------------------------------------- 5 P 1 5.075113598722183e+02 5.075113598721826e+02 3.56977e-11 1.58423e-10 2 -6.240317721444009e+02 -6.240317721443922e+02 8.64020e-12 8.55607e-10 3 -5.714922415994433e+01 -5.714922415996368e+01 1.93481e-11 7.63926e-10 ----------------------------------------------------------------------------------------------------- 6 P 1 -3.282052160042079e+00 -3.282052160038340e+00 3.73923e-12 1.31582e-10 2 1.322653722548349e+02 1.322653722548109e+02 2.39595e-11 1.33923e-10 3 -1.294828756245266e+02 -1.294828756244893e+02 3.73461e-11 6.93205e-11 ----------------------------------------------------------------------------------------------------- 7 P 1 -6.756666598507577e+00 -6.756666598505144e+00 2.43272e-12 1.54232e-11 2 -1.362665223371850e+02 -1.362665223371233e+02 6.17035e-11 2.09326e-10 3 1.397131660820801e+02 1.397131660821555e+02 7.53460e-11 2.34309e-10 ----------------------------------------------------------------------------------------------------- 8 P 1 -6.930160527738457e+02 -6.930160527738053e+02 4.03588e-11 1.08901e-09 2 -2.593542037162377e+02 -2.593542037162232e+02 1.45519e-11 1.59048e-10 3 -6.684644987359434e+02 -6.684644987359500e+02 6.59384e-12 9.52696e-11 ----------------------------------------------------------------------------------------------------- 9 P 1 1.154355194721307e+01 1.154355194720950e+01 3.56870e-12 1.86967e-10 2 2.396238322552621e+01 2.396238322553218e+01 5.96501e-12 1.45675e-10 3 -1.576799631788504e+01 -1.576799631790051e+01 1.54685e-11 2.01688e-10 ----------------------------------------------------------------------------------------------------- 10 P 1 5.835427456178883e+02 5.835427456179178e+02 2.95586e-11 4.13593e-10 2 -1.650150160013494e+01 -1.650150160009424e+01 4.06999e-11 2.68084e-10 3 -4.004376394385942e+02 -4.004376394386073e+02 1.30740e-11 1.63521e-09 ----------------------------------------------------------------------------------------------------- 11 P 1 -6.675092821413601e+01 -6.675092821412737e+01 8.64020e-12 9.58238e-11 2 -1.645163019420412e+02 -1.645163019420942e+02 5.30065e-11 3.12355e-10 3 -1.729616666938866e+02 -1.729616666938722e+02 1.43530e-11 9.96181e-11 ----------------------------------------------------------------------------------------------------- 12 P 1 -5.761479674978917e+02 -5.761479674978499e+02 4.18368e-11 1.25056e-11 2 7.211223068775825e+00 7.211223068757133e+00 1.86917e-11 4.11795e-11 3 4.041722689117327e+02 4.041722689117217e+02 1.09139e-11 8.04903e-11 ----------------------------------------------------------------------------------------------------- 13 P 1 -5.717175376255499e+01 -5.717175376253847e+01 1.65201e-11 2.12168e-11 2 -1.381062904246486e+02 -1.381062904245895e+02 5.90603e-11 3.16533e-10 3 -2.011605892894308e+02 -2.011605892894008e+02 3.00133e-11 5.92763e-10 ----------------------------------------------------------------------------------------------------- 14 P 1 4.939377197215453e+00 4.939377197232922e+00 1.74687e-11 9.09450e-11 2 2.707378526551813e+00 2.707378526566655e+00 1.48423e-11 1.41403e-10 3 6.609105171475553e-01 6.609105171900601e-01 4.25048e-11 2.89166e-10 ----------------------------------------------------------------------------------------------------- 15 P 1 8.953334706593796e+02 8.953334706591769e+02 2.02704e-10 1.73770e-09 * 2 -5.260114731377723e+02 -5.260114731378478e+02 7.54881e-11 3.02975e-10 3 -2.468923644347747e+02 -2.468923644347646e+02 1.01181e-11 1.50095e-10 ----------------------------------------------------------------------------------------------------- 16 P 1 -8.887933701661857e+02 -8.887933701660849e+02 1.00840e-10 1.02420e-09 2 1.022861197880471e+03 1.022861197880370e+03 1.01409e-10 2.85502e-09 * 3 -5.591479737352618e+01 -5.591479737349473e+01 3.14486e-11 3.29784e-10 ----------------------------------------------------------------------------------------------------- 17 P 1 2.417461545608901e+01 2.417461545609004e+01 1.03029e-12 5.37398e-10 2 -8.767410849181650e+02 -8.767410849182221e+02 5.70708e-11 3.21052e-10 3 -9.425573367597699e+02 -9.425573367597162e+02 5.36602e-11 1.99520e-10 ----------------------------------------------------------------------------------------------------- 18 P 1 -2.532566801697022e+02 -2.532566801697399e+02 3.77156e-11 1.37692e-09 2 -4.998430364506476e+00 -4.998430364468571e+00 3.79057e-11 7.02412e-10 3 -2.883690354508457e+02 -2.883690354508489e+02 3.12639e-12 6.57906e-10 ----------------------------------------------------------------------------------------------------- 19 P 1 -1.331316317660514e+02 -1.331316317659333e+02 1.18064e-10 4.60432e-10 2 -1.964374108115181e+02 -1.964374108114405e+02 7.75913e-11 5.16138e-10 3 2.626147311861813e+02 2.626147311861782e+02 3.12639e-12 2.01453e-10 ----------------------------------------------------------------------------------------------------- 20 P 1 -7.572664507114104e+01 -7.572664507100866e+01 1.32374e-10 5.11903e-10 2 8.747333688179253e+02 8.747333688178456e+02 7.96945e-11 3.34353e-10 3 9.617579435171008e+02 9.617579435170830e+02 1.77351e-11 2.05318e-09 * ----------------------------------------------------------------------------------------------------- 21 P 1 6.623666232354169e+02 6.623666232352343e+02 1.82581e-10 4.10637e-10 2 8.363640011076639e+01 8.363640011068574e+01 8.06466e-11 4.02309e-11 3 3.488099086124310e+02 3.488099086124793e+02 4.83169e-11 1.06286e-09 ----------------------------------------------------------------------------------------------------- 22 P 1 7.776509352457318e+02 7.776509352458000e+02 6.82121e-11 1.41495e-09 2 -4.661637960378444e+02 -4.661637960378737e+02 2.93312e-11 1.16557e-09 3 8.375239049479865e+02 8.375239049479990e+02 1.25056e-11 4.82737e-09 * ----------------------------------------------------------------------------------------------------- 23 P 1 2.741479730008886e+00 2.741479729998114e+00 1.07723e-11 3.63188e-10 2 -4.733976513893781e+00 -4.733976513920324e+00 2.65432e-11 1.96591e-10 3 -1.049658311057406e+01 -1.049658311057814e+01 4.07852e-12 1.20936e-10 ----------------------------------------------------------------------------------------------------- 24 P 1 1.729571169423570e+02 1.729571169423506e+02 6.36646e-12 2.51219e-10 2 5.406451453051135e+01 5.406451453057257e+01 6.12204e-11 7.58149e-11 3 1.921616181920169e+02 1.921616181920498e+02 3.29123e-11 9.18874e-11 ----------------------------------------------------------------------------------------------------- 25 P 1 -1.317471444859225e+02 -1.317471444859210e+02 1.56319e-12 1.20565e-10 2 -3.819824659184307e+02 -3.819824659183951e+02 3.56408e-11 3.33330e-10 3 -5.626473946781867e+02 -5.626473946782244e+02 3.76303e-11 6.87351e-10 ----------------------------------------------------------------------------------------------------- 26 P 1 1.076383362850617e+01 1.076383362855650e+01 5.03295e-11 2.32637e-10 2 1.494277424614046e+02 1.494277424614427e+02 3.80851e-11 9.61364e-10 3 1.129019159873955e+02 1.129019159874618e+02 6.63363e-11 3.23823e-10 ----------------------------------------------------------------------------------------------------- 27 P 1 6.023030792341660e+02 6.023030792342075e+02 4.14957e-11 1.30171e-10 2 -5.743635800993324e+02 -5.743635800993783e+02 4.59295e-11 5.31259e-10 3 3.999155117980461e+01 3.999155117971593e+01 8.86828e-11 1.08116e-10 ----------------------------------------------------------------------------------------------------- 28 P 1 -4.517052772044915e+02 -4.517052772044779e+02 1.36424e-11 6.93490e-11 2 9.627724619248792e+02 9.627724619253071e+02 4.27917e-10 1.11364e-08 * 3 5.147871834382743e+02 5.147871834381322e+02 1.42109e-10 4.77030e-10 ----------------------------------------------------------------------------------------------------- 29 P 1 4.497618588029278e+01 4.497618588032350e+01 3.07168e-11 3.79742e-10 2 3.088903358177305e+02 3.088903358177267e+02 3.80851e-12 1.32502e-10 3 1.506708336821123e+02 1.506708336821432e+02 3.08944e-11 4.91752e-10 ----------------------------------------------------------------------------------------------------- 30 P 1 4.521888216843075e+01 4.521888216845612e+01 2.53664e-11 2.57629e-10 2 1.650554119033168e+02 1.650554119032266e+02 9.01537e-11 2.23196e-10 3 1.733385250383255e+02 1.733385250383678e+02 4.22631e-11 4.64127e-10 ----------------------------------------------------------------------------------------------------- 31 P 1 1.570873303662403e+01 1.570873303657696e+01 4.70681e-11 7.99396e-11 2 2.607195563980463e+01 2.607195563981994e+01 1.53086e-11 2.46782e-10 3 1.885262567956036e+01 1.885262567945810e+01 1.02265e-10 8.79895e-09 * ----------------------------------------------------------------------------------------------------- 32 P 1 -1.148460392907393e+00 -1.148460392932601e+00 2.52076e-11 3.24538e-10 2 -1.474365715894299e+01 -1.474365715896252e+01 1.95346e-11 3.16168e-10 3 -5.159575512997184e+00 -5.159575512946038e+00 5.11458e-11 4.85842e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = --------------------------------- = 6.43125e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pa | a0 = 5.501039505 | (Configuration in file "config-Pa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pa 1 5.067714161133356e-01 5.067714161120854e-01 1.25022e-12 2.66506e-11 2 -3.022211256686702e+00 -3.022211256690833e+00 4.13136e-12 2.98641e-11 3 -2.744678630803967e+00 -2.744678630807488e+00 3.52074e-12 1.06803e-11 ----------------------------------------------------------------------------------------------------- 2 Pa 1 5.423617542991705e+00 5.423617542992206e+00 5.00933e-13 3.88294e-11 2 -6.795590438852900e+00 -6.795590438851201e+00 1.69909e-12 3.21547e-11 3 -5.074519366024300e+00 -5.074519366019915e+00 4.38494e-12 1.47899e-11 ----------------------------------------------------------------------------------------------------- 3 Pa 1 1.518826928997026e+01 1.518826928996329e+01 6.96687e-12 2.11440e-11 2 -2.013184517832490e+01 -2.013184517831696e+01 7.93676e-12 7.43171e-10 * 3 -1.230893761915371e+01 -1.230893761914928e+01 4.42846e-12 1.32889e-11 ----------------------------------------------------------------------------------------------------- 4 Pa 1 -1.668129151704842e+01 -1.668129151704352e+01 4.90630e-12 2.84821e-11 2 9.789944273764736e+00 9.789944273764176e+00 5.59552e-13 4.39950e-11 3 2.851105428715786e+00 2.851105428718007e+00 2.22178e-12 1.78821e-11 ----------------------------------------------------------------------------------------------------- 5 Pa 1 -1.106737481907838e+01 -1.106737481908223e+01 3.85469e-12 2.23555e-11 2 -9.827842148321658e+00 -9.827842148321928e+00 2.70006e-13 1.63531e-11 3 -6.575008562681289e+00 -6.575008562687141e+00 5.85221e-12 3.77920e-12 ----------------------------------------------------------------------------------------------------- 6 Pa 1 9.380722881451485e+00 9.380722881453618e+00 2.13340e-12 1.40101e-11 2 1.411656513523002e+01 1.411656513522873e+01 1.28608e-12 2.42526e-11 3 -1.044548317493904e+01 -1.044548317493863e+01 4.10338e-13 4.33431e-11 ----------------------------------------------------------------------------------------------------- 7 Pa 1 6.169290475736100e+00 6.169290475734583e+00 1.51701e-12 3.29257e-11 2 -1.276125301160273e+01 -1.276125301160543e+01 2.70362e-12 7.76659e-10 * 3 1.060027006292974e+01 1.060027006292870e+01 1.04095e-12 1.98970e-11 ----------------------------------------------------------------------------------------------------- 8 Pa 1 -9.284342737959710e+00 -9.284342737958786e+00 9.23706e-13 2.85691e-11 2 4.772311687987636e+00 4.772311687989574e+00 1.93801e-12 1.08171e-11 3 1.771640046381807e+00 1.771640046387846e+00 6.03828e-12 8.09575e-12 ----------------------------------------------------------------------------------------------------- 9 Pa 1 -2.808239745468625e+00 -2.808239745468091e+00 5.34683e-13 5.43245e-11 2 3.184368042601929e+00 3.184368042598497e+00 3.43192e-12 2.97096e-12 3 -5.830628728322925e-01 -5.830628728381915e-01 5.89895e-12 1.34941e-11 ----------------------------------------------------------------------------------------------------- 10 Pa 1 -1.260985466417553e-02 -1.260985466731069e-02 3.13516e-12 8.07653e-12 2 -1.349706872421020e+00 -1.349706872419788e+00 1.23279e-12 6.38223e-12 3 1.737022336450491e+00 1.737022336453019e+00 2.52798e-12 8.79363e-12 ----------------------------------------------------------------------------------------------------- 11 Pa 1 4.140836951301610e+00 4.140836951301069e+00 5.40901e-13 1.29354e-11 2 1.036952240155821e+01 1.036952240155644e+01 1.77280e-12 4.00640e-11 3 -7.695640417552046e+00 -7.695640417551181e+00 8.65086e-13 9.68203e-12 ----------------------------------------------------------------------------------------------------- 12 Pa 1 1.535082668621563e+00 1.535082668621580e+00 1.64313e-14 4.66114e-11 2 -6.105097293125501e-01 -6.105097293126962e-01 1.46105e-13 1.71558e-11 3 1.805126959736822e+00 1.805126959732243e+00 4.57967e-12 3.37663e-12 ----------------------------------------------------------------------------------------------------- 13 Pa 1 5.737424488570543e-01 5.737424488574725e-01 4.18221e-13 2.20535e-12 2 2.724787951193298e+00 2.724787951191892e+00 1.40554e-12 8.66995e-12 3 2.236927375937087e-01 2.236927375929224e-01 7.86288e-13 9.05215e-12 ----------------------------------------------------------------------------------------------------- 14 Pa 1 -2.802779769332990e-01 -2.802779769318697e-01 1.42925e-12 2.87548e-11 2 -1.966539662875587e-01 -1.966539662874400e-01 1.18738e-13 2.38418e-11 3 -3.466332699416101e-01 -3.466332699496789e-01 8.06871e-12 1.94064e-11 ----------------------------------------------------------------------------------------------------- 15 Pa 1 2.647234342720671e+00 2.647234342720936e+00 2.64677e-13 1.82099e-11 2 -6.888908156850460e+00 -6.888908156850587e+00 1.27898e-13 2.14939e-11 3 -3.174242092408352e+00 -3.174242092407428e+00 9.23706e-13 2.79532e-11 ----------------------------------------------------------------------------------------------------- 16 Pa 1 -4.642428408929983e+00 -4.642428408932055e+00 2.07212e-12 3.75344e-12 2 3.544318974475955e+00 3.544318974476615e+00 6.60361e-13 1.50147e-12 3 -3.015127300533142e+00 -3.015127300532394e+00 7.48290e-13 3.12905e-12 ----------------------------------------------------------------------------------------------------- 17 Pa 1 -5.780619761372995e+00 -5.780619761371484e+00 1.51168e-12 3.64899e-11 2 -2.078776863815067e+00 -2.078776863815058e+00 9.76996e-15 6.94844e-11 3 8.346052885405344e-01 8.346052885367525e-01 3.78186e-12 5.84428e-11 ----------------------------------------------------------------------------------------------------- 18 Pa 1 2.030460125389891e+01 2.030460125390173e+01 2.81375e-12 3.80993e-11 2 -1.378028221594010e+01 -1.378028221593961e+01 4.97380e-13 3.02460e-11 3 4.656710419654950e+00 4.656710419663058e+00 8.10729e-12 3.92895e-11 ----------------------------------------------------------------------------------------------------- 19 Pa 1 1.792126395923618e+00 1.792126395924352e+00 7.33413e-13 4.38238e-11 2 1.109492292386276e-01 1.109492292337173e-01 4.91032e-12 1.14225e-10 * 3 1.432264373072560e+00 1.432264373072676e+00 1.15685e-13 6.32900e-11 ----------------------------------------------------------------------------------------------------- 20 Pa 1 -8.119250781077318e+00 -8.119250781077442e+00 1.24345e-13 4.30198e-11 2 -5.488438370582868e+00 -5.488438370578037e+00 4.83080e-12 2.53424e-11 3 1.133653947787765e+01 1.133653947787819e+01 5.47118e-13 1.83125e-11 ----------------------------------------------------------------------------------------------------- 21 Pa 1 -6.559335812278761e+00 -6.559335812278274e+00 4.86722e-13 5.20377e-10 * 2 -5.197610450975592e+00 -5.197610450978092e+00 2.50022e-12 3.29221e-11 3 -5.674175526088170e+00 -5.674175526119180e+00 3.10099e-11 2.49605e-11 ----------------------------------------------------------------------------------------------------- 22 Pa 1 1.258001467858328e+01 1.258001467858249e+01 7.86926e-13 3.37774e-11 2 9.682850676400935e+00 9.682850676399108e+00 1.82787e-12 1.47825e-10 * 3 -9.208282953078383e+00 -9.208282953091045e+00 1.26619e-11 5.84155e-11 ----------------------------------------------------------------------------------------------------- 23 Pa 1 6.149202442876033e+00 6.149202442869527e+00 6.50680e-12 3.09326e-11 2 -7.701176465538994e+00 -7.701176465530700e+00 8.29381e-12 2.20215e-11 3 8.299183310025985e+00 8.299183310024782e+00 1.20259e-12 3.38414e-11 ----------------------------------------------------------------------------------------------------- 24 Pa 1 -1.075580794382448e+01 -1.075580794379811e+01 2.63771e-11 7.66196e-11 2 5.141265627208512e+00 5.141265627205446e+00 3.06599e-12 2.68860e-11 3 6.830781154797915e+00 6.830781154798484e+00 5.69322e-13 4.28937e-11 ----------------------------------------------------------------------------------------------------- 25 Pa 1 -2.531965754131292e+01 -2.531965754131119e+01 1.73017e-12 1.66764e-11 2 1.825388105753522e+01 1.825388105753325e+01 1.97176e-12 1.65663e-11 3 -8.017839416497253e+00 -8.017839416492533e+00 4.71978e-12 3.86908e-11 ----------------------------------------------------------------------------------------------------- 26 Pa 1 3.204798888319890e+00 3.204798888326434e+00 6.54365e-12 1.88236e-11 2 8.871757371924652e+00 8.871757371929004e+00 4.35207e-12 8.38796e-11 3 -1.449066190331060e+01 -1.449066190331325e+01 2.65032e-12 1.72662e-11 ----------------------------------------------------------------------------------------------------- 27 Pa 1 1.161251463288312e+01 1.161251463288925e+01 6.13198e-12 2.05027e-11 2 -1.728834582417394e-01 -1.728834582436028e-01 1.86348e-12 1.87235e-11 3 1.845130008634209e+01 1.845130008633681e+01 5.28289e-12 4.27036e-12 ----------------------------------------------------------------------------------------------------- 28 Pa 1 -8.518696445543569e+00 -8.518696445551825e+00 8.25651e-12 7.02649e-10 * 2 2.598355254702471e+00 2.598355254710619e+00 8.14815e-12 2.72258e-11 3 6.332865879388821e+00 6.332865879386766e+00 2.05524e-12 6.80824e-11 ----------------------------------------------------------------------------------------------------- 29 Pa 1 8.486602314320775e+00 8.486602314318054e+00 2.72138e-12 1.18430e-11 2 1.527931555904101e+00 1.527931555900624e+00 3.47722e-12 3.89713e-11 3 7.956008861828309e+00 7.956008861821492e+00 6.81677e-12 1.10215e-10 ----------------------------------------------------------------------------------------------------- 30 Pa 1 4.881829095729262e+00 4.881829095723172e+00 6.08935e-12 3.25100e-11 2 1.079799108158176e+01 1.079799108157334e+01 8.42348e-12 4.40608e-11 3 -9.063545900477351e+00 -9.063545900485614e+00 8.26361e-12 3.17222e-11 ----------------------------------------------------------------------------------------------------- 31 Pa 1 3.739496798977302e-01 3.739496798925553e-01 5.17492e-12 1.99051e-11 2 -1.026079663757516e+01 -1.026079663756790e+01 7.25286e-12 1.54010e-11 3 8.356094517833810e+00 8.356094517831298e+00 2.51177e-12 5.24381e-12 ----------------------------------------------------------------------------------------------------- 32 Pa 1 -5.121274054703743e+00 -5.121274054694556e+00 9.18643e-12 4.24016e-11 2 7.776849000219178e-01 7.776849000233103e-01 1.39244e-12 9.76363e-12 3 4.942628065150534e+00 4.942628065149087e+00 1.44684e-12 1.52331e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 10, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.48628e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pb | a0 = 4.01575756073 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 1.027722570809859e+00 1.027722570808752e+00 1.10711e-12 2.40119e-12 2 1.861480753571078e+00 1.861480753571973e+00 8.95506e-13 2.48135e-12 3 1.133541975542482e+00 1.133541975539200e+00 3.28226e-12 1.03717e-11 ----------------------------------------------------------------------------------------------------- 2 Pb 1 -4.465792895616099e+00 -4.465792895617110e+00 1.01075e-12 2.42020e-11 2 -9.101447818643226e+00 -9.101447818644548e+00 1.32161e-12 2.19984e-11 3 -1.740361569663619e+00 -1.740361569664675e+00 1.05671e-12 3.05553e-11 ----------------------------------------------------------------------------------------------------- 3 Pb 1 1.272611640653890e+00 1.272611640653343e+00 5.46896e-13 5.63827e-11 2 9.981066628307853e-01 9.981066628294563e-01 1.32905e-12 2.72438e-12 3 -2.495354436898669e+00 -2.495354436900458e+00 1.78968e-12 3.24989e-11 ----------------------------------------------------------------------------------------------------- 4 Pb 1 -1.334663661227938e+01 -1.334663661227798e+01 1.39799e-12 2.63807e-11 2 -1.421671786912962e+01 -1.421671786913102e+01 1.39977e-12 1.73586e-11 3 -4.517346878881348e+00 -4.517346878886694e+00 5.34595e-12 2.18447e-10 * ----------------------------------------------------------------------------------------------------- 5 Pb 1 -8.918407638149782e+00 -8.918407638150143e+00 3.60600e-13 2.68408e-12 2 -7.739456776297746e-01 -7.739456776313666e-01 1.59195e-12 2.02172e-11 3 -6.423079620198791e+00 -6.423079620199833e+00 1.04183e-12 4.13447e-12 ----------------------------------------------------------------------------------------------------- 6 Pb 1 2.084194682454130e+01 2.084194682454108e+01 2.20268e-13 3.83942e-11 2 -2.188792589312972e+01 -2.188792589312771e+01 2.01439e-12 9.40403e-12 3 -1.076390785332001e+01 -1.076390785331854e+01 1.47260e-12 1.49534e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 1.284124919233891e+01 1.284124919234160e+01 2.68408e-12 2.09699e-11 2 -2.101204515608967e+00 -2.101204515610201e+00 1.23368e-12 6.06581e-12 3 6.091445997847282e+00 6.091445997848134e+00 8.51763e-13 7.24842e-12 ----------------------------------------------------------------------------------------------------- 8 Pb 1 -1.312455782280618e+01 -1.312455782280670e+01 5.22249e-13 2.24176e-11 2 -1.992200453825844e+01 -1.992200453825900e+01 5.57776e-13 2.11919e-11 3 -1.776053105882503e+01 -1.776053105882190e+01 3.12994e-12 1.21076e-11 ----------------------------------------------------------------------------------------------------- 9 Pb 1 9.148872691164940e-03 9.148872689632524e-03 1.53242e-12 3.87383e-11 2 3.563136883614959e+00 3.563136883614475e+00 4.84057e-13 4.23883e-12 3 -3.189263594974689e+00 -3.189263594979026e+00 4.33698e-12 1.03624e-11 ----------------------------------------------------------------------------------------------------- 10 Pb 1 4.804997096907015e+00 4.804997096910670e+00 3.65485e-12 2.80229e-11 2 -2.013641225371954e+00 -2.013641225375812e+00 3.85825e-12 2.80753e-12 3 -2.941126963979076e+00 -2.941126963975770e+00 3.30624e-12 2.06191e-11 ----------------------------------------------------------------------------------------------------- 11 Pb 1 2.297285924782192e+01 2.297285924782176e+01 1.59872e-13 2.55795e-12 2 1.709132360686741e+01 1.709132360686616e+01 1.25056e-12 3.77653e-12 3 -2.493089112749094e+01 -2.493089112748926e+01 1.68043e-12 9.62430e-12 ----------------------------------------------------------------------------------------------------- 12 Pb 1 -7.681658349541713e+00 -7.681658349540982e+00 7.30971e-13 1.11742e-11 2 4.291453206850726e+00 4.291453206851476e+00 7.50511e-13 3.20668e-11 3 1.351461528283062e+00 1.351461528281077e+00 1.98508e-12 4.29790e-11 ----------------------------------------------------------------------------------------------------- 13 Pb 1 -2.228731450902767e+01 -2.228731450902553e+01 2.13163e-12 1.07434e-11 2 1.693961702336657e+01 1.693961702335537e+01 1.11946e-11 2.51816e-11 3 -5.467318527184883e+00 -5.467318527186139e+00 1.25588e-12 5.82467e-12 ----------------------------------------------------------------------------------------------------- 14 Pb 1 3.735765910904686e+01 3.735765910905201e+01 5.14433e-12 1.86375e-11 2 7.678985098459965e+00 7.678985098464620e+00 4.65583e-12 3.21130e-11 3 -3.473882451375089e+01 -3.473882451374985e+01 1.03739e-12 3.01341e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 2.330053178075186e+01 2.330053178074948e+01 2.37677e-12 5.14788e-12 2 3.253429748894754e-01 3.253429748916752e-01 2.19974e-12 1.19849e-11 3 -5.686842234709318e-01 -5.686842234713638e-01 4.31988e-13 4.21585e-12 ----------------------------------------------------------------------------------------------------- 16 Pb 1 -4.384220764257410e+01 -4.384220764256993e+01 4.16378e-12 3.33245e-11 2 5.957166986083999e+00 5.957166986082639e+00 1.36069e-12 1.18003e-11 3 2.892607463752910e+01 2.892607463753380e+01 4.69313e-12 9.42180e-12 ----------------------------------------------------------------------------------------------------- 17 Pb 1 -6.483864897148978e+00 -6.483864897150151e+00 1.17328e-12 2.54046e-11 2 -1.102509771162112e+01 -1.102509771161953e+01 1.58806e-12 1.50244e-11 3 -6.137528383977225e+00 -6.137528383973037e+00 4.18776e-12 9.66605e-12 ----------------------------------------------------------------------------------------------------- 18 Pb 1 2.386871697965427e+01 2.386871697965548e+01 1.20437e-12 6.68408e-11 2 -1.789876902164071e+01 -1.789876902164085e+01 1.35003e-13 1.38556e-12 3 9.083964308373810e+00 9.083964308378334e+00 4.52438e-12 2.06750e-11 ----------------------------------------------------------------------------------------------------- 19 Pb 1 2.796098042462710e+00 2.796098042460947e+00 1.76348e-12 2.29297e-11 2 1.706176489773919e+00 1.706176489769863e+00 4.05564e-12 2.62592e-11 3 2.139831846031019e-01 2.139831845975025e-01 5.59944e-12 2.06399e-11 ----------------------------------------------------------------------------------------------------- 20 Pb 1 -1.591060014188244e+01 -1.591060014188377e+01 1.33227e-12 1.41576e-11 2 -5.158514560065689e+00 -5.158514560059388e+00 6.30163e-12 4.33076e-12 3 1.487204209431588e+01 1.487204209431763e+01 1.75504e-12 3.37295e-11 ----------------------------------------------------------------------------------------------------- 21 Pb 1 -1.555909864156742e+01 -1.555909864157358e+01 6.16041e-12 3.49676e-11 2 -1.447829222927462e+01 -1.447829222928750e+01 1.28821e-11 2.15543e-11 3 3.804050227860649e+00 3.804050227863431e+00 2.78222e-12 9.57456e-12 ----------------------------------------------------------------------------------------------------- 22 Pb 1 3.734290090081108e+01 3.734290090080039e+01 1.06937e-11 5.14149e-11 2 -1.709009367630160e+01 -1.709009367629606e+01 5.54223e-12 5.92415e-11 3 -1.407865587983976e+01 -1.407865587983983e+01 7.46070e-14 9.79306e-12 ----------------------------------------------------------------------------------------------------- 23 Pb 1 -6.751411122886426e-02 -6.751411122600337e-02 2.86089e-12 8.10718e-12 2 -6.651265576772467e-01 -6.651265576783437e-01 1.09701e-12 1.08692e-11 3 1.694488063725435e+00 1.694488063726586e+00 1.15175e-12 9.18687e-12 ----------------------------------------------------------------------------------------------------- 24 Pb 1 -3.870596394698948e+01 -3.870596394698817e+01 1.30740e-12 1.11342e-11 2 -2.857693162513125e+01 -2.857693162513405e+01 2.80309e-12 2.92708e-11 3 9.026656797542790e+00 9.026656797543255e+00 4.65405e-13 1.94849e-11 ----------------------------------------------------------------------------------------------------- 25 Pb 1 -3.885589076057371e+01 -3.885589076057617e+01 2.45848e-12 6.86882e-11 2 -3.595236745809427e+00 -3.595236745808740e+00 6.86118e-13 2.92544e-11 3 7.945086620842471e+00 7.945086620850069e+00 7.59837e-12 3.13287e-11 ----------------------------------------------------------------------------------------------------- 26 Pb 1 2.050145850396536e+01 2.050145850396893e+01 3.57403e-12 9.47153e-12 2 2.154812551357520e+01 2.154812551357215e+01 3.05533e-12 1.84031e-11 3 -1.612807200190032e+00 -1.612807200189150e+00 8.82183e-13 4.61897e-12 ----------------------------------------------------------------------------------------------------- 27 Pb 1 1.539875061591302e+01 1.539875061590931e+01 3.70903e-12 3.05054e-11 2 8.462334412892607e+00 8.462334412888756e+00 3.85114e-12 2.48797e-11 3 1.172069875846658e+01 1.172069875846296e+01 3.62022e-12 2.70290e-11 ----------------------------------------------------------------------------------------------------- 28 Pb 1 6.838091090410892e-01 6.838091090455863e-01 4.49718e-12 1.38299e-11 2 -6.425707268241054e-01 -6.425707268237465e-01 3.58935e-13 7.35600e-12 3 -9.100814456477820e-02 -9.100814456735040e-02 2.57221e-12 1.99470e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -3.244411320662766e+01 -3.244411320663362e+01 5.96856e-12 6.13980e-11 2 3.650204660017612e+01 3.650204660017557e+01 5.47118e-13 1.64491e-11 3 2.373938222434430e+01 2.373938222434002e+01 4.28102e-12 2.19913e-12 ----------------------------------------------------------------------------------------------------- 30 Pb 1 4.582844205306811e+00 4.582844205302004e+00 4.80771e-12 2.67066e-11 2 4.768051523991446e+00 4.768051523992630e+00 1.18305e-12 2.74589e-11 3 8.655466786663247e+00 8.655466786656994e+00 6.25278e-12 1.89413e-11 ----------------------------------------------------------------------------------------------------- 31 Pb 1 3.046170570024407e+01 3.046170570024527e+01 1.19371e-12 1.71312e-11 2 3.818758459624733e+01 3.818758459624507e+01 2.25953e-12 8.84626e-12 3 1.038329041383993e+01 1.038329041384296e+01 3.03579e-12 4.93117e-12 ----------------------------------------------------------------------------------------------------- 32 Pb 1 1.628610783052206e+00 1.628610783052067e+00 1.39222e-13 4.59144e-11 2 -7.334119410741385e-01 -7.334119410683294e-01 5.80913e-12 1.42296e-11 3 -1.184943642569469e+00 -1.184943642578177e+00 8.70704e-12 1.28524e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.67498e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pd | a0 = 3.82322978973 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 3.030995399912313e+00 3.030995399912918e+00 6.04405e-13 2.71565e-11 2 2.533234065673847e+00 2.533234065677155e+00 3.30846e-12 1.55476e-11 3 2.505763998196149e+00 2.505763998194824e+00 1.32472e-12 6.32761e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -5.371603523810929e+01 -5.371603523810710e+01 2.19558e-12 8.90310e-12 2 -3.417499498464658e+01 -3.417499498464471e+01 1.87583e-12 1.37632e-11 3 -5.813068037466864e+00 -5.813068037473744e+00 6.87983e-12 5.52056e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -5.864560605537400e+01 -5.864560605536894e+01 5.05906e-12 1.50848e-11 2 5.341304936203130e+00 5.341304936201007e+00 2.12275e-12 3.70584e-11 3 -5.095806147849917e+01 -5.095806147850601e+01 6.84253e-12 8.20677e-12 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.247431509168142e+01 -1.247431509168836e+01 6.93312e-12 2.23270e-11 2 -1.085475954914902e+01 -1.085475954915406e+01 5.04485e-12 1.30100e-11 3 -7.482903943468400e+00 -7.482903943469013e+00 6.13731e-13 4.29878e-12 ----------------------------------------------------------------------------------------------------- 5 Pd 1 5.159814488037025e+00 5.159814488035747e+00 1.27809e-12 1.15040e-10 2 -1.286282829873586e+01 -1.286282829873572e+01 1.33227e-13 3.86429e-11 3 -8.102028123714161e+00 -8.102028123717384e+00 3.22231e-12 2.89564e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 2.822081901753742e+01 2.822081901753666e+01 7.60281e-13 4.08562e-13 2 2.075463343154601e+01 2.075463343154570e+01 3.05533e-13 9.56746e-12 3 -5.131512933617860e+01 -5.131512933617825e+01 3.48166e-13 5.66374e-11 ----------------------------------------------------------------------------------------------------- 7 Pd 1 1.954281807598772e+01 1.954281807598855e+01 8.27782e-13 6.35687e-11 2 -4.508527086701214e+01 -4.508527086702652e+01 1.43814e-11 5.26512e-11 3 2.202789382469212e+01 2.202789382469608e+01 3.95772e-12 4.57945e-12 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -5.918926579384402e+01 -5.918926579384379e+01 2.20268e-13 1.90212e-11 2 1.823949056181666e+01 1.823949056181320e+01 3.46034e-12 2.24496e-11 3 2.290422380250552e+01 2.290422380250587e+01 3.51719e-13 1.82823e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 -1.763939827712634e+00 -1.763939827713093e+00 4.58744e-13 2.78866e-12 2 -6.498031241501693e+00 -6.498031241497625e+00 4.06786e-12 3.81837e-11 3 -7.438673707189399e+00 -7.438673707186797e+00 2.60236e-12 1.70717e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -1.553639954017503e+01 -1.553639954017349e+01 1.54010e-12 1.10099e-11 2 -9.832975294450546e-01 -9.832975294447763e-01 2.78222e-13 2.17857e-11 3 -1.376033473468423e+01 -1.376033473468371e+01 5.18696e-13 3.98135e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 2.133061565696882e+01 2.133061565696657e+01 2.25242e-12 2.28084e-11 2 1.487096471625364e+01 1.487096471625861e+01 4.96847e-12 8.00782e-12 3 -8.051123152882075e+00 -8.051123152884545e+00 2.46914e-12 1.52589e-11 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.225173247883423e+00 1.225173247877376e+00 6.04738e-12 1.35862e-11 2 3.933488356359036e+00 3.933488356377746e+00 1.87095e-11 6.00719e-11 3 8.370981933283543e+00 8.370981933278703e+00 4.84057e-12 7.09370e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 7.993259477430178e+00 7.993259477432461e+00 2.28262e-12 8.12976e-11 2 2.803291741603637e+01 2.803291741604172e+01 5.35039e-12 3.23048e-11 3 -1.150261116956992e+01 -1.150261116956613e+01 3.79075e-12 6.74714e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 1.751625972786078e+01 1.751625972786549e+01 4.70379e-12 1.76996e-11 2 3.702171150338796e+01 3.702171150338683e+01 1.13687e-12 1.25276e-10 3 -3.648431681056617e+01 -3.648431681054387e+01 2.23039e-11 3.63798e-11 ----------------------------------------------------------------------------------------------------- 15 Pd 1 2.674601691490194e+01 2.674601691489282e+01 9.11982e-12 1.07327e-11 2 -3.452759921893527e+01 -3.452759921893838e+01 3.11218e-12 8.12932e-11 3 3.393363411319343e+01 3.393363411319795e+01 4.51905e-12 1.07399e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -7.735318299072978e+00 -7.735318299078140e+00 5.16209e-12 3.13678e-11 2 2.257221405440848e+01 2.257221405439867e+01 9.81260e-12 9.67049e-12 3 4.673362945078297e+00 4.673362945084978e+00 6.68088e-12 3.05267e-11 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -8.286226680037501e+01 -8.286226680037232e+01 2.68585e-12 3.00133e-11 2 -3.009695388763421e+01 -3.009695388762582e+01 8.38796e-12 7.30935e-11 3 -8.037774837477751e+01 -8.037774837477872e+01 1.20792e-12 3.62661e-11 ----------------------------------------------------------------------------------------------------- 18 Pd 1 3.098306341783130e+01 3.098306341783064e+01 6.60805e-13 7.61808e-11 2 2.450394250653915e+01 2.450394250653259e+01 6.56186e-12 2.95515e-11 3 -9.831062266697394e+00 -9.831062266695699e+00 1.69464e-12 3.45022e-11 ----------------------------------------------------------------------------------------------------- 19 Pd 1 7.978582647005673e+01 7.978582647005696e+01 2.27374e-13 9.58238e-11 2 -2.424312368933341e+01 -2.424312368933419e+01 7.81597e-13 1.82432e-10 * 3 7.285782410344032e+01 7.285782410342809e+01 1.22355e-11 2.95728e-11 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -1.711034500627171e+01 -1.711034500627087e+01 8.45546e-13 1.59766e-11 2 2.367505933853398e+01 2.367505933853457e+01 5.86198e-13 2.37073e-11 3 1.552523184035971e+01 1.552523184035917e+01 5.36460e-13 1.96163e-11 ----------------------------------------------------------------------------------------------------- 21 Pd 1 5.438333591513965e+01 5.438333591512908e+01 1.05729e-11 1.94831e-11 2 1.212390798936417e+00 1.212390798935333e+00 1.08424e-12 2.81699e-11 3 5.467037099356335e+01 5.467037099357371e+01 1.03526e-11 3.64793e-11 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.552174737689075e+01 1.552174737688621e+01 4.54214e-12 3.99396e-11 2 4.169489719218467e+00 4.169489719218680e+00 2.12275e-13 1.82352e-11 3 2.382905445837746e+01 2.382905445837928e+01 1.81544e-12 2.23501e-11 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.737992484285958e+00 -1.737992484287896e+00 1.93845e-12 5.89444e-11 2 1.919624094460398e+00 1.919624094460484e+00 8.54872e-14 5.19877e-11 3 -1.951170826045859e+00 -1.951170826045114e+00 7.45182e-13 5.31675e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 6.009292884197978e+00 6.009292884198307e+00 3.28626e-13 2.87121e-11 2 -5.581586782309245e-03 -5.581586784852087e-03 2.54284e-12 3.70340e-11 3 -1.013409620928627e+00 -1.013409620929664e+00 1.03673e-12 5.53135e-11 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -5.518199504783074e+01 -5.518199504784524e+01 1.45022e-11 5.96785e-11 2 -4.814132040963726e+01 -4.814132040964206e+01 4.79616e-12 1.62785e-11 3 -1.505468626379810e+01 -1.505468626379613e+01 1.97531e-12 3.26867e-11 ----------------------------------------------------------------------------------------------------- 26 Pd 1 1.265109591139339e+02 1.265109591139607e+02 2.67448e-11 4.17231e-11 2 2.811162860859260e+01 2.811162860858368e+01 8.92086e-12 3.41842e-11 3 -1.011500142051541e+02 -1.011500142051368e+02 1.72093e-11 1.27585e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 1.010735252910658e+01 1.010735252911193e+01 5.34861e-12 2.12932e-11 2 -1.113418566310150e+01 -1.113418566310195e+01 4.56524e-13 8.14300e-11 3 1.603428967792859e+01 1.603428967792726e+01 1.32871e-12 9.34364e-12 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -9.677106850726615e+01 -9.677106850726322e+01 2.92744e-12 1.42393e-11 2 3.780053172294253e+01 3.780053172292685e+01 1.56817e-11 4.98872e-11 3 1.032845966118530e+02 1.032845966118275e+02 2.54943e-11 9.88649e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -5.060851178359743e+01 -5.060851178360049e+01 3.06244e-12 2.92673e-11 2 -6.489850165390448e+01 -6.489850165391735e+01 1.28750e-11 1.34094e-10 3 1.407085204768772e+01 1.407085204768095e+01 6.76970e-12 6.72884e-12 ----------------------------------------------------------------------------------------------------- 30 Pd 1 5.702106510778701e+01 5.702106510778741e+01 4.05009e-13 1.98952e-11 2 5.712323451638463e+01 5.712323451638481e+01 1.77636e-13 1.14099e-10 3 8.638955718861052e+00 8.638955718871353e+00 1.03011e-11 2.23910e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 1.059031258414424e+00 1.059031258417039e+00 2.61435e-12 1.64382e-10 2 -1.057804807820163e+01 -1.057804807820757e+01 5.94191e-12 1.59908e-11 3 6.564573352875232e+00 6.564573352871796e+00 3.43636e-12 3.14389e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 1.185613395718388e+00 1.185613395709160e+00 9.22817e-12 2.86238e-12 2 2.268636310727187e+00 2.268636310728876e+00 1.68932e-12 2.00613e-11 3 3.947326297249941e-01 3.947326297258679e-01 8.73746e-13 2.99994e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 24, direction = 2: |F_model - F_numer| error = --------------------------------- = 4.55577e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pm | a0 = 5.47354698181 | (Configuration in file "config-Pm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pm 1 -8.426615928169673e+00 -8.426615928166887e+00 2.78533e-12 1.43848e-10 2 -1.128539122414055e+01 -1.128539122414421e+01 3.66107e-12 6.34532e-11 3 -1.053455678509764e+01 -1.053455678509817e+01 5.32907e-13 8.10356e-11 ----------------------------------------------------------------------------------------------------- 2 Pm 1 -3.857344080182652e+00 -3.857344080166449e+00 1.62022e-11 7.22697e-11 2 2.704305377044953e+01 2.704305377043346e+01 1.60689e-11 7.19602e-11 3 -1.251478109194760e+01 -1.251478109195138e+01 3.77653e-12 1.08956e-10 ----------------------------------------------------------------------------------------------------- 3 Pm 1 -1.280783493470209e+01 -1.280783493473457e+01 3.24736e-11 1.65411e-10 2 -1.722681757239121e+01 -1.722681757239765e+01 6.44107e-12 1.38673e-10 3 3.205460713972452e+01 3.205460713971957e+01 4.95248e-12 1.44212e-10 ----------------------------------------------------------------------------------------------------- 4 Pm 1 -5.187646293921631e+00 -5.187646293925810e+00 4.17888e-12 4.61720e-11 2 1.426388201788136e+01 1.426388201786742e+01 1.39426e-11 2.83222e-11 3 1.631235051498871e+01 1.631235051500015e+01 1.14433e-11 1.62622e-10 ----------------------------------------------------------------------------------------------------- 5 Pm 1 1.431573883680501e+01 1.431573883680473e+01 2.73559e-13 1.83757e-10 2 -3.444045812323547e+01 -3.444045812323441e+01 1.05871e-12 3.52998e-11 3 -2.956497845374204e+01 -2.956497845376852e+01 2.64784e-11 4.07709e-11 ----------------------------------------------------------------------------------------------------- 6 Pm 1 1.306684445783720e+01 1.306684445782446e+01 1.27436e-11 3.44205e-11 2 1.087052497935852e+01 1.087052497935659e+01 1.92379e-12 8.26894e-11 3 -1.208559685139470e+00 -1.208559685133862e+00 5.60818e-12 2.01137e-11 ----------------------------------------------------------------------------------------------------- 7 Pm 1 2.446604655666688e+01 2.446604655670077e+01 3.38893e-11 5.39302e-11 2 -5.861020547071123e+00 -5.861020547059439e+00 1.16840e-11 1.46094e-10 3 -2.045361348510330e+01 -2.045361348512451e+01 2.12133e-11 8.86295e-11 ----------------------------------------------------------------------------------------------------- 8 Pm 1 4.019295958533315e+00 4.019295958505360e+00 2.79545e-11 1.51043e-10 2 3.460623717783653e+01 3.460623717784720e+01 1.06724e-11 1.92756e-10 3 8.951238476474028e+00 8.951238476479215e+00 5.18696e-12 4.21689e-11 ----------------------------------------------------------------------------------------------------- 9 Pm 1 3.768989361896926e+00 3.768989361883452e+00 1.34741e-11 2.74381e-10 2 -1.182861078693273e+00 -1.182861078684016e+00 9.25748e-12 2.17117e-11 3 4.683048890312993e+00 4.683048890316883e+00 3.88933e-12 1.62111e-10 ----------------------------------------------------------------------------------------------------- 10 Pm 1 -1.303590146829911e+01 -1.303590146832490e+01 2.57856e-11 2.90150e-11 2 5.923527676108163e-01 5.923527676219407e-01 1.11243e-11 4.41258e-12 3 -8.042624544227017e+00 -8.042624544231844e+00 4.82636e-12 1.17881e-10 ----------------------------------------------------------------------------------------------------- 11 Pm 1 -1.473634074942182e+01 -1.473634074943459e+01 1.27773e-11 7.88400e-11 2 1.210659287290363e+01 1.210659287289467e+01 8.96172e-12 3.82094e-11 3 -1.821703936254365e+01 -1.821703936252524e+01 1.84102e-11 2.40945e-11 ----------------------------------------------------------------------------------------------------- 12 Pm 1 -6.747336344751631e+00 -6.747336344753626e+00 1.99574e-12 9.25455e-11 2 6.193627453749634e-01 6.193627453778948e-01 2.93143e-12 2.25985e-10 3 -1.614690307167219e+01 -1.614690307166990e+01 2.28795e-12 2.68905e-11 ----------------------------------------------------------------------------------------------------- 13 Pm 1 -1.680626743003051e+01 -1.680626743003682e+01 6.30607e-12 8.37161e-11 2 -1.302544519447060e+01 -1.302544519445422e+01 1.63798e-11 1.07661e-10 3 -1.847584395014254e+01 -1.847584395015445e+01 1.19051e-11 2.89688e-11 ----------------------------------------------------------------------------------------------------- 14 Pm 1 7.933103484188130e+00 7.933103484194901e+00 6.77147e-12 5.71978e-11 2 2.154617428692350e+01 2.154617428696006e+01 3.65610e-11 9.13083e-11 3 -1.714793631036896e+01 -1.714793631037415e+01 5.18696e-12 3.83977e-11 ----------------------------------------------------------------------------------------------------- 15 Pm 1 1.422465149176035e+01 1.422465149172681e+01 3.35358e-11 3.43192e-11 2 -1.630058210336040e+01 -1.630058210337767e+01 1.72662e-11 1.56025e-10 3 2.114158763310290e+01 2.114158763311494e+01 1.20437e-11 9.61649e-11 ----------------------------------------------------------------------------------------------------- 16 Pm 1 9.690097393517027e+00 9.690097393561571e+00 4.45439e-11 1.04089e-10 2 9.536129673758628e+00 9.536129673749363e+00 9.26548e-12 7.23510e-11 3 1.943253944210601e+01 1.943253944209902e+01 6.98819e-12 2.77339e-10 ----------------------------------------------------------------------------------------------------- 17 Pm 1 -1.414684795832535e+01 -1.414684795833245e+01 7.10187e-12 1.23929e-10 2 1.638033780312519e+00 1.638033780304871e+00 7.64788e-12 1.88695e-10 3 -2.213640357498099e+01 -2.213640357499343e+01 1.24416e-11 1.74381e-10 ----------------------------------------------------------------------------------------------------- 18 Pm 1 -1.256317365620097e+01 -1.256317365620740e+01 6.42508e-12 8.14513e-11 2 -3.350953459473649e+01 -3.350953459480444e+01 6.79492e-11 1.09246e-10 3 3.027483856621374e+00 3.027483856614894e+00 6.48015e-12 3.47879e-10 ----------------------------------------------------------------------------------------------------- 19 Pm 1 2.907644147685890e+01 2.907644147688112e+01 2.22151e-11 1.13932e-10 2 -6.965652986475658e+00 -6.965652986476392e+00 7.33635e-13 1.23694e-10 3 1.391335070001420e+01 1.391335070000791e+01 6.28653e-12 1.38723e-10 ----------------------------------------------------------------------------------------------------- 20 Pm 1 -7.272298460757243e+00 -7.272298460748103e+00 9.14024e-12 3.99210e-11 2 9.899801500883184e+00 9.899801500870693e+00 1.24913e-11 1.76437e-10 3 3.772842575246925e-02 3.772842575903378e-02 6.56453e-12 2.83269e-11 ----------------------------------------------------------------------------------------------------- 21 Pm 1 -3.341455314721510e+01 -3.341455314722188e+01 6.77858e-12 9.87299e-11 2 -2.034817029377437e+01 -2.034817029376902e+01 5.35749e-12 7.29088e-11 3 3.090049512040676e+01 3.090049512040870e+01 1.94689e-12 8.08988e-11 ----------------------------------------------------------------------------------------------------- 22 Pm 1 3.726732954361786e+01 3.726732954359881e+01 1.90568e-11 5.40084e-11 2 -3.963197486888320e+01 -3.963197486886293e+01 2.02647e-11 1.51949e-08 * 3 -1.682513227128471e+01 -1.682513227127206e+01 1.26512e-11 4.21377e-10 ----------------------------------------------------------------------------------------------------- 23 Pm 1 4.344294210024162e+00 4.344294210011163e+00 1.29994e-11 7.33777e-11 2 -1.300401266004773e+00 -1.300401266019664e+00 1.48903e-11 1.48516e-10 3 -1.070279131055998e-01 -1.070279131105865e-01 4.98665e-12 5.45900e-11 ----------------------------------------------------------------------------------------------------- 24 Pm 1 -1.633440074247985e+00 -1.633440074216203e+00 3.17817e-11 1.63752e-10 2 8.559109151529235e+00 8.559109151516342e+00 1.28928e-11 2.62657e-09 * 3 3.908688798572535e+00 3.908688798572139e+00 3.96128e-13 7.91605e-10 * ----------------------------------------------------------------------------------------------------- 25 Pm 1 -1.149943035780870e+01 -1.149943035781815e+01 9.45377e-12 1.77485e-10 2 -2.574241842899428e+01 -2.574241842880816e+01 1.86116e-10 1.36851e-10 3 -2.611521257568417e+01 -2.611521257569269e+01 8.52651e-12 5.12621e-11 ----------------------------------------------------------------------------------------------------- 26 Pm 1 2.131723350920092e+01 2.131723350915653e+01 4.43947e-11 4.69953e-11 2 3.479453861337107e-01 3.479453861234458e-01 1.02648e-11 6.53897e-10 * 3 2.564024754358115e+00 2.564024754365173e+00 7.05835e-12 5.14344e-11 ----------------------------------------------------------------------------------------------------- 27 Pm 1 1.736986060343246e+01 1.736986060342157e+01 1.08962e-11 2.48722e-10 2 5.922020119457368e+00 5.922020119470846e+00 1.34781e-11 2.15735e-10 3 1.769323926584891e+01 1.769323926586531e+01 1.64029e-11 9.12088e-11 ----------------------------------------------------------------------------------------------------- 28 Pm 1 -7.569944103909769e+00 -7.569944103885408e+00 2.43610e-11 8.81766e-11 2 1.911064329298541e+01 1.911064329297211e+01 1.33049e-11 2.14314e-10 3 2.124330516632247e+01 2.124330516630753e+01 1.49392e-11 1.31340e-10 ----------------------------------------------------------------------------------------------------- 29 Pm 1 -3.828434347470812e+01 -3.828434347470806e+01 5.68434e-14 1.31374e-09 * 2 2.927864001464400e+01 2.927864001464061e+01 3.39284e-12 5.07434e-11 3 4.416068011590982e+00 4.416068011611388e+00 2.04068e-11 9.42979e-11 ----------------------------------------------------------------------------------------------------- 30 Pm 1 2.072843916184072e+01 2.072843916182206e+01 1.86624e-11 1.42002e-11 2 1.713259686921938e+01 1.713259686928548e+01 6.61018e-11 8.72618e-11 3 -2.571187297897047e+01 -2.571187297896572e+01 4.75353e-12 2.56541e-10 ----------------------------------------------------------------------------------------------------- 31 Pm 1 3.404227233059037e+00 3.404227233055885e+00 3.15126e-12 1.61043e-10 2 6.813136053572766e+00 6.813136053666699e+00 9.39329e-11 9.67049e-11 3 2.923955746051560e+01 2.923955746053294e+01 1.73408e-11 9.58380e-11 ----------------------------------------------------------------------------------------------------- 32 Pm 1 -1.700327481658652e+01 -1.700327481662228e+01 3.57652e-11 1.50543e-10 2 -3.065508178603644e+00 -3.065508178612423e+00 8.77876e-12 3.16667e-11 3 1.368317239729777e+01 1.368317239729796e+01 1.90070e-13 1.12866e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.73994e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Po | a0 = 3.85073852539 | (Configuration in file "config-Po.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Po 1 3.461569112698553e+00 3.461569112684538e+00 1.40141e-11 1.69411e-11 2 2.703570469543822e+00 2.703570469538850e+00 4.97158e-12 8.22018e-11 3 2.081822630303475e+00 2.081822630300625e+00 2.84972e-12 1.00178e-11 ----------------------------------------------------------------------------------------------------- 2 Po 1 -2.990448950985503e+01 -2.990448950985421e+01 8.24230e-13 8.58869e-11 2 -6.118621729840646e+00 -6.118621729830783e+00 9.86322e-12 8.30891e-12 3 -2.276158001205749e+01 -2.276158001206947e+01 1.19762e-11 5.55680e-11 ----------------------------------------------------------------------------------------------------- 3 Po 1 -9.470609337396237e+00 -9.470609337392800e+00 3.43725e-12 1.52358e-11 2 -5.124437689420246e+00 -5.124437689416171e+00 4.07496e-12 5.46709e-11 3 -3.291069436661499e+00 -3.291069436660133e+00 1.36557e-12 4.11617e-11 ----------------------------------------------------------------------------------------------------- 4 Po 1 1.073035255498389e+00 1.073035255497878e+00 5.10703e-13 9.11893e-11 2 -1.399157047355677e+01 -1.399157047355793e+01 1.15818e-12 9.55644e-11 3 1.848719242065349e+01 1.848719242065436e+01 8.77520e-13 8.39684e-11 ----------------------------------------------------------------------------------------------------- 5 Po 1 1.316593813572186e+01 1.316593813571936e+01 2.50466e-12 9.23706e-12 2 -1.078050202221677e+01 -1.078050202221738e+01 6.09290e-13 1.03807e-10 3 -1.171371373256447e+01 -1.171371373256261e+01 1.85985e-12 1.49960e-11 ----------------------------------------------------------------------------------------------------- 6 Po 1 -2.487854095929833e+00 -2.487854095927721e+00 2.11209e-12 1.09610e-11 2 1.146133822856525e+01 1.146133822857725e+01 1.20028e-11 7.97460e-11 3 -6.608406120335244e+00 -6.608406120330474e+00 4.76952e-12 5.72653e-11 ----------------------------------------------------------------------------------------------------- 7 Po 1 -4.066785113078521e+00 -4.066785113079514e+00 9.92983e-13 4.39195e-11 2 -6.620288993351410e+00 -6.620288993356752e+00 5.34239e-12 2.95142e-11 3 1.295318136546359e+01 1.295318136545345e+01 1.01466e-11 1.55342e-11 ----------------------------------------------------------------------------------------------------- 8 Po 1 3.603124243353923e+01 3.603124243354407e+01 4.83880e-12 3.49353e-10 * 2 -4.913485002235058e+01 -4.913485002235181e+01 1.22213e-12 7.84368e-11 3 5.912497806092870e+01 5.912497806092535e+01 3.35376e-12 1.46798e-11 ----------------------------------------------------------------------------------------------------- 9 Po 1 -2.939670539758056e+00 -2.939670539764331e+00 6.27542e-12 8.50964e-11 2 1.974688874651272e+01 1.974688874650704e+01 5.67724e-12 3.11253e-11 3 -1.134289749019669e+01 -1.134289749020357e+01 6.88161e-12 5.46976e-11 ----------------------------------------------------------------------------------------------------- 10 Po 1 -5.821400442873945e+01 -5.821400442873600e+01 3.44613e-12 9.81260e-12 2 -3.409142028280702e+00 -3.409142028283934e+00 3.23164e-12 3.46332e-11 3 -5.644181213334059e+01 -5.644181213334031e+01 2.77112e-13 3.52074e-11 ----------------------------------------------------------------------------------------------------- 11 Po 1 -1.566334018349349e+01 -1.566334018349236e+01 1.12266e-12 1.13172e-10 2 1.689971310422122e+01 1.689971310422744e+01 6.22080e-12 2.59583e-10 3 -2.709128359622761e+01 -2.709128359622965e+01 2.03570e-12 2.77502e-11 ----------------------------------------------------------------------------------------------------- 12 Po 1 -5.707004680149692e+00 -5.707004680179383e+00 2.96918e-11 2.31267e-10 2 2.817995534694927e+01 2.817995534696455e+01 1.52767e-11 2.72173e-11 3 -3.775404015230679e+01 -3.775404015230119e+01 5.60618e-12 5.39728e-11 ----------------------------------------------------------------------------------------------------- 13 Po 1 -2.173914549974576e+01 -2.173914549974579e+01 3.55271e-14 6.22364e-11 2 3.230444173953477e+01 3.230444173954462e+01 9.85523e-12 9.83533e-11 3 -6.760077548869174e+01 -6.760077548867127e+01 2.04636e-11 1.15392e-11 ----------------------------------------------------------------------------------------------------- 14 Po 1 3.366636886967207e+00 3.366636886966799e+00 4.07674e-13 4.78315e-11 2 1.431933497098622e+01 1.431933497098921e+01 2.99316e-12 5.35090e-10 * 3 -1.464141930982197e+01 -1.464141930983348e+01 1.15090e-11 4.58602e-11 ----------------------------------------------------------------------------------------------------- 15 Po 1 4.905696062502652e+01 4.905696062501969e+01 6.82832e-12 3.44329e-11 2 -2.953730631725291e+01 -2.953730631724916e+01 3.75522e-12 1.72641e-10 3 1.359298195848147e+01 1.359298195848289e+01 1.41220e-12 1.52104e-10 ----------------------------------------------------------------------------------------------------- 16 Po 1 5.923509765189750e+01 5.923509765190726e+01 9.76286e-12 1.42371e-10 2 1.221983733091072e+01 1.221983733090260e+01 8.11262e-12 7.83693e-11 3 4.408668621901106e+01 4.408668621902713e+01 1.60725e-11 4.51550e-11 ----------------------------------------------------------------------------------------------------- 17 Po 1 -1.670167866081658e+01 -1.670167866081613e+01 4.47642e-13 3.63798e-11 2 -2.071315536136244e+01 -2.071315536137509e+01 1.26512e-11 5.03636e-10 * 3 -7.109299625826376e+00 -7.109299625833001e+00 6.62581e-12 9.66534e-11 ----------------------------------------------------------------------------------------------------- 18 Po 1 2.121492876532509e+01 2.121492876532945e+01 4.35563e-12 3.83952e-10 * 2 -3.508963388013844e+00 -3.508963388016727e+00 2.88303e-12 4.39182e-11 3 -1.836041640437183e+01 -1.836041640440239e+01 3.05604e-11 6.75016e-11 ----------------------------------------------------------------------------------------------------- 19 Po 1 -1.301714263142022e+01 -1.301714263142410e+01 3.87956e-12 8.53682e-11 2 -1.943297826317534e+01 -1.943297826317509e+01 2.48690e-13 9.83036e-12 3 9.931343896380136e+00 9.931343896387556e+00 7.41984e-12 9.99556e-12 ----------------------------------------------------------------------------------------------------- 20 Po 1 -4.113573190701908e+01 -4.113573190701883e+01 2.48690e-13 1.02652e-10 2 -1.626018348806369e+01 -1.626018348806959e+01 5.90461e-12 3.48663e-11 3 2.501541324856299e+01 2.501541324857390e+01 1.09104e-11 1.75014e-10 ----------------------------------------------------------------------------------------------------- 21 Po 1 1.423617691779396e+01 1.423617691779402e+01 5.15143e-14 8.44231e-11 2 -4.321836744341095e+01 -4.321836744340418e+01 6.77147e-12 1.01423e-10 3 -5.699015803442557e+01 -5.699015803440649e+01 1.90781e-11 9.67404e-11 ----------------------------------------------------------------------------------------------------- 22 Po 1 -1.347626794125288e+00 -1.347626794128088e+00 2.80087e-12 1.62506e-11 2 3.249917218683800e+01 3.249917218684178e+01 3.78719e-12 1.72747e-10 3 -4.576924273784176e+01 -4.576924273786564e+01 2.38742e-11 6.14193e-11 ----------------------------------------------------------------------------------------------------- 23 Po 1 1.783344471541888e+01 1.783344471541692e+01 1.95755e-12 1.06336e-10 2 -4.548112788486266e+01 -4.548112788486431e+01 1.64846e-12 1.50624e-09 * 3 3.798441354254565e+01 3.798441354253941e+01 6.23857e-12 6.66560e-11 ----------------------------------------------------------------------------------------------------- 24 Po 1 -6.011580998235114e+00 -6.011580998228002e+00 7.11253e-12 5.06368e-11 2 7.541887441822146e+01 7.541887441822429e+01 2.82796e-12 5.31344e-11 3 4.547338295560061e+01 4.547338295560129e+01 6.82121e-13 6.18670e-11 ----------------------------------------------------------------------------------------------------- 25 Po 1 -1.203943877645046e+01 -1.203943877644658e+01 3.87246e-12 1.41696e-10 2 -4.098659565544946e+01 -4.098659565544377e+01 5.68434e-12 1.68349e-10 3 2.588285523059961e+01 2.588285523057701e+01 2.25953e-11 4.07603e-11 ----------------------------------------------------------------------------------------------------- 26 Po 1 -4.670965342161066e+00 -4.670965342159469e+00 1.59606e-12 3.11111e-11 2 1.625691917299752e+01 1.625691917300042e+01 2.89901e-12 1.52863e-09 * 3 3.364301536564315e+01 3.364301536564388e+01 7.31859e-13 5.07470e-11 ----------------------------------------------------------------------------------------------------- 27 Po 1 3.118012641135911e+01 3.118012641140280e+01 4.36913e-11 1.29685e-10 2 4.858816760484554e+01 4.858816760486815e+01 2.26166e-11 5.79163e-11 3 1.333449018408771e+01 1.333449018409960e+01 1.18892e-11 5.47740e-11 ----------------------------------------------------------------------------------------------------- 28 Po 1 2.825901362280259e+00 2.825901362293588e+00 1.33298e-11 6.61946e-11 2 2.482364456836291e+00 2.482364456838051e+00 1.75993e-12 3.01958e-11 3 2.332438905830679e+00 2.332438905833616e+00 2.93765e-12 3.26432e-11 ----------------------------------------------------------------------------------------------------- 29 Po 1 -3.766657611911060e+01 -3.766657611911598e+01 5.37881e-12 2.38671e-11 2 -4.481611269867277e+01 -4.481611269867426e+01 1.49214e-12 2.05702e-11 3 2.806359072808550e+01 2.806359072808372e+01 1.78701e-12 9.29106e-11 ----------------------------------------------------------------------------------------------------- 30 Po 1 3.465803677080838e+01 3.465803677081755e+01 9.17311e-12 5.58273e-11 2 4.930303124866209e+01 4.930303124867145e+01 9.35785e-12 4.90274e-12 3 2.010017859362681e+01 2.010017859363721e+01 1.03988e-11 1.44809e-11 ----------------------------------------------------------------------------------------------------- 31 Po 1 -4.471897473437985e+00 -4.471897473439054e+00 1.06937e-12 1.23700e-10 2 1.632319201414851e+00 1.632319201419820e+00 4.96869e-12 2.25546e-11 3 -1.065292343852953e+00 -1.065292343847286e+00 5.66747e-12 4.71070e-11 ----------------------------------------------------------------------------------------------------- 32 Po 1 -8.355295341247670e-02 -8.355295342635122e-02 1.38745e-11 1.09588e-11 2 -4.881724767758529e+00 -4.881724767760226e+00 1.69731e-12 6.43725e-11 3 -3.546558687282095e+00 -3.546558687282886e+00 7.90923e-13 1.73638e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.66057e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pr | a0 = 5.5835647583 | (Configuration in file "config-Pr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pr 1 -8.940934632958573e-01 -8.940934632995285e-01 3.67129e-12 3.56624e-11 2 -1.374529342376505e+00 -1.374529342373912e+00 2.59393e-12 9.33453e-12 3 -1.358201686057980e+00 -1.358201686058719e+00 7.38964e-13 2.09923e-11 ----------------------------------------------------------------------------------------------------- 2 Pr 1 -5.241841166424309e+00 -5.241841166418545e+00 5.76428e-12 2.94911e-11 2 -3.824590881813061e+00 -3.824590881817003e+00 3.94174e-12 5.67137e-11 3 -2.513475297354459e+00 -2.513475297354198e+00 2.60680e-13 1.13669e-10 ----------------------------------------------------------------------------------------------------- 3 Pr 1 1.048307266135164e+01 1.048307266134939e+01 2.25597e-12 4.48459e-11 2 -1.714048290685396e+00 -1.714048290695181e+00 9.78484e-12 3.53637e-11 3 -7.574567432238621e+00 -7.574567432234519e+00 4.10161e-12 1.52474e-11 ----------------------------------------------------------------------------------------------------- 4 Pr 1 -4.762923241414634e-01 -4.762923241506239e-01 9.16056e-12 4.28574e-11 2 4.799004233476426e+00 4.799004233486418e+00 9.99201e-12 8.27782e-12 3 7.928584133642383e-01 7.928584133593054e-01 4.93294e-12 3.13339e-11 ----------------------------------------------------------------------------------------------------- 5 Pr 1 -4.637950156011241e+00 -4.637950156014296e+00 3.05445e-12 2.20481e-11 2 -1.050261363690213e+00 -1.050261363680007e+00 1.02054e-11 8.10321e-11 3 -3.064162259391368e+00 -3.064162259393516e+00 2.14895e-12 4.85656e-11 ----------------------------------------------------------------------------------------------------- 6 Pr 1 3.452436555348769e+00 3.452436555344070e+00 4.69891e-12 1.06950e-11 2 -5.521718827039606e+00 -5.521718827037836e+00 1.76925e-12 2.74047e-11 3 -7.922483440335125e+00 -7.922483440327532e+00 7.59215e-12 4.58478e-12 ----------------------------------------------------------------------------------------------------- 7 Pr 1 4.624811888248401e+00 4.624811888244997e+00 3.40439e-12 4.45279e-11 2 -9.348785971796360e-01 -9.348785971817841e-01 2.14817e-12 7.19357e-11 3 2.264084417736934e+00 2.264084417737551e+00 6.16840e-13 1.91478e-11 ----------------------------------------------------------------------------------------------------- 8 Pr 1 -2.565200231041875e+00 -2.565200231042250e+00 3.75255e-13 2.82303e-11 2 -4.510160366392654e+00 -4.510160366389913e+00 2.74092e-12 1.83524e-11 3 3.619579636775699e+00 3.619579636787645e+00 1.19456e-11 3.43716e-11 ----------------------------------------------------------------------------------------------------- 9 Pr 1 -1.347224936074328e+00 -1.347224936073168e+00 1.16063e-12 1.05671e-11 2 -1.386586495921118e+00 -1.386586495921401e+00 2.83329e-13 5.22318e-11 3 -1.501608071077612e+00 -1.501608071069872e+00 7.73981e-12 4.24194e-12 ----------------------------------------------------------------------------------------------------- 10 Pr 1 5.101630065457302e+00 5.101630065455611e+00 1.69109e-12 9.88098e-12 2 -6.985370526190024e-02 -6.985370526116592e-02 7.34315e-13 3.74476e-10 * 3 -3.507717049982746e+00 -3.507717049983667e+00 9.20597e-13 3.00120e-11 ----------------------------------------------------------------------------------------------------- 11 Pr 1 3.404075869342294e+00 3.404075869342767e+00 4.72955e-13 5.76224e-11 2 9.699372702970153e-01 9.699372702990345e-01 2.01927e-12 1.72247e-11 3 4.733316995770165e-01 4.733316995768555e-01 1.60982e-13 1.18102e-11 ----------------------------------------------------------------------------------------------------- 12 Pr 1 -1.134261527233793e+01 -1.134261527233634e+01 1.59694e-12 1.17293e-11 2 6.903381777473433e+00 6.903381777470288e+00 3.14504e-12 2.74651e-11 3 -7.846279754026212e+00 -7.846279754041074e+00 1.48619e-11 6.35913e-10 * ----------------------------------------------------------------------------------------------------- 13 Pr 1 1.556303763215022e+00 1.556303763214250e+00 7.72049e-13 7.66058e-11 2 6.395578203776782e+00 6.395578203772283e+00 4.49862e-12 1.32250e-11 3 -7.108961016824481e-01 -7.108961016943948e-01 1.19467e-11 3.16250e-11 ----------------------------------------------------------------------------------------------------- 14 Pr 1 3.187891788844584e+00 3.187891788846466e+00 1.88161e-12 2.46061e-11 2 1.189455943459610e+00 1.189455943461062e+00 1.45151e-12 2.89513e-11 3 -5.001211180179003e+00 -5.001211180177540e+00 1.46283e-12 1.13882e-11 ----------------------------------------------------------------------------------------------------- 15 Pr 1 3.767000845561876e+00 3.767000845578831e+00 1.69553e-11 2.99218e-11 2 9.574095277607405e+00 9.574095277605259e+00 2.14584e-12 3.25462e-10 * 3 7.899845107060571e+00 7.899845107062842e+00 2.27107e-12 4.80833e-11 ----------------------------------------------------------------------------------------------------- 16 Pr 1 -5.935184903108726e+00 -5.935184903108471e+00 2.54907e-13 1.57048e-11 2 -9.600613556537535e-01 -9.600613556522145e-01 1.53899e-12 3.54915e-11 3 4.481513160613719e+00 4.481513160609454e+00 4.26503e-12 7.64366e-11 ----------------------------------------------------------------------------------------------------- 17 Pr 1 -8.586733746236522e+00 -8.586733746233758e+00 2.76401e-12 8.32490e-11 2 -2.943864960964953e+00 -2.943864960951022e+00 1.39315e-11 6.01177e-11 3 7.540627316654387e+00 7.540627316654008e+00 3.79252e-13 1.69411e-11 ----------------------------------------------------------------------------------------------------- 18 Pr 1 2.274243885682982e+00 2.274243885683549e+00 5.66658e-13 1.13101e-10 2 1.250377713749587e+01 1.250377713748443e+01 1.14397e-11 1.10907e-10 3 -1.027459419859985e+01 -1.027459419861622e+01 1.63745e-11 1.33387e-11 ----------------------------------------------------------------------------------------------------- 19 Pr 1 6.326529117003685e+00 6.326529117004108e+00 4.23661e-13 4.27542e-11 2 -1.287242192398477e+01 -1.287242192397222e+01 1.25482e-11 1.12905e-10 3 6.403277754984054e+00 6.403277754985897e+00 1.84297e-12 2.04015e-11 ----------------------------------------------------------------------------------------------------- 20 Pr 1 -8.121032527652710e+00 -8.121032527656388e+00 3.67706e-12 1.59737e-10 2 7.409785886183759e+00 7.409785886187194e+00 3.43547e-12 5.72395e-11 3 2.300063131216306e+00 2.300063131214694e+00 1.61116e-12 6.74318e-11 ----------------------------------------------------------------------------------------------------- 21 Pr 1 -4.868772637866627e+00 -4.868772637869907e+00 3.28004e-12 1.61897e-11 2 -7.184612260364067e+00 -7.184612260364631e+00 5.63993e-13 2.28066e-11 3 4.062813444028687e-02 4.062813444287658e-02 2.58971e-12 2.52706e-11 ----------------------------------------------------------------------------------------------------- 22 Pr 1 6.389276628946549e+00 6.389276628943148e+00 3.40084e-12 8.99547e-12 2 -4.071939318092963e+00 -4.071939318081101e+00 1.18625e-11 1.35589e-11 3 -8.355784572287757e+00 -8.355784572289554e+00 1.79767e-12 5.61258e-11 ----------------------------------------------------------------------------------------------------- 23 Pr 1 6.120688535732993e+00 6.120688535725114e+00 7.87992e-12 1.47153e-11 2 -6.521288756138580e+00 -6.521288756140746e+00 2.16627e-12 3.86917e-11 3 4.063632238434412e+00 4.063632238435148e+00 7.36300e-13 2.38369e-11 ----------------------------------------------------------------------------------------------------- 24 Pr 1 -4.112107859930831e+00 -4.112107859933620e+00 2.78977e-12 8.29488e-11 2 5.529507979457263e+00 5.529507979474525e+00 1.72617e-11 5.66445e-11 3 4.861883079076359e+00 4.861883079072721e+00 3.63709e-12 7.23643e-11 ----------------------------------------------------------------------------------------------------- 25 Pr 1 -4.128554140790622e+00 -4.128554140785907e+00 4.71534e-12 9.62244e-11 2 -1.172777518199881e+01 -1.172777518200378e+01 4.97380e-12 5.31060e-11 3 4.089423221016703e+00 4.089423221022816e+00 6.11333e-12 4.95479e-11 ----------------------------------------------------------------------------------------------------- 26 Pr 1 1.346803763646348e+01 1.346803763646329e+01 1.91847e-13 9.11449e-11 2 4.283962785756489e+00 4.283962785759058e+00 2.56861e-12 1.42801e-11 3 5.116555837181838e+00 5.116555837185410e+00 3.57137e-12 5.41975e-11 ----------------------------------------------------------------------------------------------------- 27 Pr 1 -4.427711298637526e+00 -4.427711298638435e+00 9.09495e-13 3.43698e-11 2 -4.417920837917549e+00 -4.417920837914751e+00 2.79776e-12 1.42517e-11 3 3.082710151969373e+00 3.082710151966220e+00 3.15259e-12 1.74025e-11 ----------------------------------------------------------------------------------------------------- 28 Pr 1 -1.537520028567726e+00 -1.537520028568329e+00 6.03073e-13 7.79947e-11 2 1.911094388270004e+00 1.911094388260265e+00 9.73954e-12 3.24842e-11 3 2.892385355664118e+00 2.892385355664856e+00 7.38076e-13 9.98757e-12 ----------------------------------------------------------------------------------------------------- 29 Pr 1 -5.430980247677817e+00 -5.430980247689316e+00 1.14992e-11 4.53761e-11 2 3.452011555578227e+00 3.452011555571109e+00 7.11786e-12 5.42846e-11 3 -6.691436904038577e+00 -6.691436904041780e+00 3.20366e-12 6.92939e-11 ----------------------------------------------------------------------------------------------------- 30 Pr 1 1.876784300188862e+00 1.876784300179579e+00 9.28368e-12 3.69385e-11 2 1.712081866609999e+00 1.712081866624849e+00 1.48497e-11 7.69806e-12 3 -5.008080479687917e+00 -5.008080479682262e+00 5.65592e-12 6.88534e-11 ----------------------------------------------------------------------------------------------------- 31 Pr 1 2.884284419829005e+00 2.884284419829226e+00 2.21156e-13 5.87974e-11 2 3.136949455067125e+00 3.136949455054446e+00 1.26792e-11 6.29021e-10 * 3 9.806795325859998e+00 9.806795325867597e+00 7.59925e-12 4.14659e-09 * ----------------------------------------------------------------------------------------------------- 32 Pr 1 -1.263253021421347e+00 -1.263253021418052e+00 3.29425e-12 1.45666e-10 2 1.315888704966138e+00 1.315888704969203e+00 3.06555e-12 3.79083e-11 3 1.601304445313660e+00 1.601304445311651e+00 2.00906e-12 1.91076e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = --------------------------------- = 6.37417e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pt | a0 = 3.74070549011 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 -1.796092913354098e+02 -1.796092913354223e+02 1.25624e-11 5.49676e-11 2 -7.661734122691487e+01 -7.661734122692930e+01 1.44240e-11 2.14172e-10 3 -1.193552554404338e+02 -1.193552554404409e+02 7.02016e-12 4.65263e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 7.719078580718518e+01 7.719078580718885e+01 3.66640e-12 1.16145e-10 2 8.511813501096414e+01 8.511813501095914e+01 5.00222e-12 8.82494e-11 3 -3.228801286965844e+01 -3.228801286967877e+01 2.03286e-11 7.54667e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 1.115339289997481e+02 1.115339289997524e+02 4.24905e-12 5.56071e-11 2 -7.446461976366270e+01 -7.446461976365612e+01 6.57963e-12 7.58291e-11 3 1.287058048628641e+02 1.287058048628679e+02 3.80851e-12 9.21148e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -4.235879392603370e+01 -4.235879392603585e+01 2.15294e-12 1.37916e-11 2 1.753932053579900e+01 1.753932053578919e+01 9.80549e-12 1.14191e-10 3 -1.852763846478425e+01 -1.852763846478891e+01 4.66116e-12 4.23128e-12 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -2.502004426241536e+01 -2.502004426242518e+01 9.81260e-12 8.23341e-11 2 -2.736445622294018e+01 -2.736445622292429e+01 1.58877e-11 1.41718e-11 3 -7.162861440664431e-01 -7.162861440765620e-01 1.01189e-11 2.86448e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 1.907637444750000e+01 1.907637444751103e+01 1.10276e-11 1.34946e-10 2 2.709951901142961e+01 2.709951901142856e+01 1.04450e-12 4.95994e-11 3 6.651337479400428e-01 6.651337479444743e-01 4.43157e-12 1.03704e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 1.475560658462439e+01 1.475560658461843e+01 5.96501e-12 4.47162e-11 2 -4.980967260945149e+00 -4.980967260932609e+00 1.25402e-11 7.30100e-11 3 -1.506007969438993e+01 -1.506007969438920e+01 7.31859e-13 6.42846e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 7.753834322092135e+01 7.753834322093422e+01 1.28750e-11 6.97753e-12 2 9.140296424976759e+01 9.140296424976313e+01 4.46221e-12 4.15810e-11 3 -1.189405155469496e+02 -1.189405155469765e+02 2.68869e-11 7.03011e-11 ----------------------------------------------------------------------------------------------------- 9 Pt 1 5.444054340956296e+00 5.444054340955908e+00 3.87246e-13 9.04583e-11 2 -5.936631900739378e+01 -5.936631900740511e+01 1.13332e-11 4.67324e-11 3 -5.464561946054888e+01 -5.464561946054883e+01 4.97380e-14 6.51212e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -2.276480235169118e+01 -2.276480235169815e+01 6.97398e-12 5.27791e-11 2 5.004376859956670e+00 5.004376859960278e+00 3.60778e-12 2.30997e-10 3 -1.476052053020303e+01 -1.476052053020795e+01 4.92051e-12 6.75016e-12 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -9.303400658586035e+01 -9.303400658585828e+01 2.07478e-12 9.99023e-11 2 6.567911102971108e+01 6.567911102971020e+01 8.81073e-13 1.12081e-10 3 -2.874767014736994e+01 -2.874767014736018e+01 9.76996e-12 2.55440e-11 ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.870808556592926e+00 1.870808556579394e+00 1.35316e-11 4.90470e-11 2 6.046111336494800e+01 6.046111336493844e+01 9.55680e-12 1.15577e-10 3 6.486615645465857e+01 6.486615645465136e+01 7.20490e-12 6.26557e-11 ----------------------------------------------------------------------------------------------------- 13 Pt 1 5.032552731386934e+01 5.032552731387018e+01 8.38440e-13 6.80842e-11 2 -4.944761660084811e+00 -4.944761660087665e+00 2.85461e-12 9.40545e-11 3 -3.968380826007170e+01 -3.968380826007325e+01 1.54898e-12 9.57172e-11 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -5.028959660719254e+00 -5.028959660717931e+00 1.32250e-12 3.22595e-11 2 -2.941679000224849e-02 -2.941678998193359e-02 2.03149e-11 2.04533e-11 3 7.870812441547242e-01 7.870812441554539e-01 7.29639e-13 1.79370e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -1.145651742015974e+01 -1.145651742016183e+01 2.08900e-12 6.48228e-11 2 5.424698023744075e+00 5.424698023734320e+00 9.75575e-12 9.88125e-11 3 -1.129926800858498e+00 -1.129926800858287e+00 2.11164e-13 9.14493e-11 ----------------------------------------------------------------------------------------------------- 16 Pt 1 5.198761192146451e+01 5.198761192145299e+01 1.15250e-11 5.06688e-11 2 8.727030807529090e-01 8.727030807738904e-01 2.09813e-11 3.07231e-11 3 -2.584498241776083e+01 -2.584498241776200e+01 1.17240e-12 1.75334e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 -2.343225725799771e+01 -2.343225725802617e+01 2.84608e-11 1.06951e-10 2 -1.965891958837611e+01 -1.965891958839089e+01 1.47864e-11 1.86340e-11 3 -2.484574940018841e+01 -2.484574940018968e+01 1.27187e-12 3.16440e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 5.030389696257409e+01 5.030389696259503e+01 2.09468e-11 1.82688e-10 2 -1.420103006730375e+01 -1.420103006732152e+01 1.77689e-11 5.34808e-11 3 9.857931032853017e+00 9.857931032853626e+00 6.09290e-13 2.80700e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -1.852238855834644e+01 -1.852238855834340e+01 3.03757e-12 2.14662e-10 2 -7.347707473419371e+01 -7.347707473420850e+01 1.47935e-11 2.14115e-10 3 6.182309294857562e+01 6.182309294857623e+01 6.11067e-13 7.79607e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -5.440669067704292e+01 -5.440669067703357e+01 9.34364e-12 5.00577e-11 2 -7.618925645642838e+01 -7.618925645644299e+01 1.46088e-11 3.72324e-11 3 1.345047945140105e+02 1.345047945140140e+02 3.49587e-12 2.64748e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.218458703539373e+01 2.218458703539993e+01 6.19949e-12 2.33911e-11 2 -1.059414033515443e+02 -1.059414033515300e+02 1.42961e-11 4.45368e-11 3 8.641327597956295e+01 8.641327597956732e+01 4.36273e-12 1.14255e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 4.338806000315051e-01 4.338806000221053e-01 9.39981e-12 8.51574e-12 2 -3.705386676614768e+01 -3.705386676615355e+01 5.87619e-12 2.01489e-10 3 -4.881046317740489e+01 -4.881046317744786e+01 4.29736e-11 2.68159e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 1.605480575961726e+00 1.605480575958807e+00 2.91944e-12 5.91747e-11 2 -1.550453524836357e+01 -1.550453524837667e+01 1.31006e-11 1.58700e-10 3 8.525079628292392e+00 8.525079628298702e+00 6.30962e-12 1.05864e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 2.291724678056600e+01 2.291724678061913e+01 5.31273e-11 6.85532e-11 2 3.969752922738785e+01 3.969752922736628e+01 2.15721e-11 2.73204e-10 3 3.923241466506025e+00 3.923241466495240e+00 1.07847e-11 1.31655e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -3.805233879041310e+01 -3.805233879044164e+01 2.85425e-11 5.10383e-11 2 1.269697497705625e+02 1.269697497705762e+02 1.36993e-11 1.28978e-10 3 -8.831222627660291e+01 -8.831222627664899e+01 4.60716e-11 5.67155e-10 * ----------------------------------------------------------------------------------------------------- 26 Pt 1 -1.688904629034428e+01 -1.688904629035444e+01 1.01679e-11 1.37142e-10 2 2.155589149280753e+01 2.155589149277803e+01 2.94982e-11 1.69599e-10 3 -1.603964560082132e+00 -1.603964560086093e+00 3.96150e-12 6.95688e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 4.567205823112149e+01 4.567205823112402e+01 2.52953e-12 7.23261e-11 2 -1.736621395471664e+01 -1.736621395473002e+01 1.33795e-11 2.36362e-10 3 1.230425057387194e+01 1.230425057384703e+01 2.49099e-11 8.63771e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -7.282113291620040e+01 -7.282113291620659e+01 6.19593e-12 4.11418e-10 * 2 4.398696792327084e+01 4.398696792322968e+01 4.11617e-11 1.31330e-10 3 4.234451301094658e+01 4.234451301092660e+01 1.99805e-11 6.57607e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 4.881536922040748e+01 4.881536922040218e+01 5.29354e-12 8.56204e-11 2 -3.914339780691946e+01 -3.914339780691706e+01 2.40163e-12 7.61204e-11 3 2.178149707549119e+01 2.178149707551606e+01 2.48761e-11 1.00819e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 1.077361666301648e+02 1.077361666301582e+02 6.63647e-12 1.69862e-10 2 1.962087936988222e+01 1.962087936988757e+01 5.35039e-12 1.04052e-10 3 -1.294011492215652e+02 -1.294011492215792e+02 1.39835e-11 6.48015e-12 ----------------------------------------------------------------------------------------------------- 31 Pt 1 1.258822590189374e+01 1.258822590188831e+01 5.43032e-12 1.37828e-11 2 2.452601686353444e+01 2.452601686352459e+01 9.85168e-12 3.26033e-11 3 5.682532240526514e+01 5.682532240528055e+01 1.54046e-11 6.66986e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -1.185836830983424e+02 -1.185836830983226e+02 1.97531e-11 8.93863e-11 2 1.134460409141887e+01 1.134460409142472e+01 5.84954e-12 1.64700e-10 3 1.293466934679463e+02 1.293466934679260e+02 2.03215e-11 4.95390e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 2: |F_model - F_numer| error = --------------------------------- = 6.90589e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pu | a0 = 5.14347743988 | (Configuration in file "config-Pu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pu 1 3.097038444754226e-01 3.097038444764222e-01 9.99645e-13 9.76808e-12 2 3.486358617564509e-01 3.486358617555229e-01 9.28035e-13 8.55910e-12 3 6.323334400212722e-01 6.323334400225711e-01 1.29885e-12 4.24089e-11 ----------------------------------------------------------------------------------------------------- 2 Pu 1 2.126257877632017e+00 2.126257877632705e+00 6.87894e-13 9.63452e-12 2 -1.760855339960837e+00 -1.760855339960411e+00 4.25882e-13 7.56217e-12 3 1.342645007146932e-01 1.342645007144018e-01 2.91434e-13 2.50656e-11 ----------------------------------------------------------------------------------------------------- 3 Pu 1 -3.200519462512425e+00 -3.200519462510488e+00 1.93712e-12 2.64908e-11 2 -2.329484821001177e+00 -2.329484821007767e+00 6.59028e-12 9.94360e-12 3 9.611956749359735e-01 9.611956749368931e-01 9.19598e-13 1.84608e-12 ----------------------------------------------------------------------------------------------------- 4 Pu 1 -2.968303951057600e+00 -2.968303951057891e+00 2.91323e-13 1.22751e-11 2 3.029819186314559e-01 3.029819186273307e-01 4.12520e-12 6.45739e-12 3 -3.647885647900031e+00 -3.647885647898967e+00 1.06359e-12 6.96199e-12 ----------------------------------------------------------------------------------------------------- 5 Pu 1 -4.087710341772445e-01 -4.087710341761444e-01 1.10012e-12 1.64661e-11 2 -1.830241941300320e-01 -1.830241941303078e-01 2.75724e-13 1.10400e-11 3 -6.869644160084956e-01 -6.869644160093762e-01 8.80629e-13 2.41757e-11 ----------------------------------------------------------------------------------------------------- 6 Pu 1 -9.187196087861670e-02 -9.187196087899142e-02 3.74728e-13 4.64991e-12 2 9.265882098347876e-01 9.265882098330688e-01 1.71885e-12 9.11449e-12 3 5.228772277493705e-01 5.228772277488357e-01 5.34794e-13 6.67422e-12 ----------------------------------------------------------------------------------------------------- 7 Pu 1 1.362292171904876e+00 1.362292171904290e+00 5.86642e-13 8.69727e-12 2 -4.465630750139711e-01 -4.465630750119600e-01 2.01111e-12 9.62741e-12 3 -2.366502694034777e-01 -2.366502694028344e-01 6.43319e-13 3.65757e-12 ----------------------------------------------------------------------------------------------------- 8 Pu 1 6.275634771376957e+00 6.275634771377599e+00 6.42153e-13 5.99076e-12 2 3.404494252035743e+00 3.404494252034527e+00 1.21592e-12 1.52554e-11 3 -4.621467955926084e+00 -4.621467955926937e+00 8.52651e-13 7.04237e-12 ----------------------------------------------------------------------------------------------------- 9 Pu 1 -2.449082054070848e+00 -2.449082054070516e+00 3.32179e-13 8.53673e-12 2 1.631564566128157e+00 1.631564566127358e+00 7.99805e-13 3.79363e-12 3 -2.313667872945436e+00 -2.313667872943588e+00 1.84830e-12 5.12257e-12 ----------------------------------------------------------------------------------------------------- 10 Pu 1 -1.807397697998808e+00 -1.807397698001326e+00 2.51821e-12 1.90963e-11 2 1.205022041268054e+00 1.205022041267980e+00 7.39409e-14 1.96776e-12 3 -9.697966515006443e-01 -9.697966515019809e-01 1.33660e-12 3.13187e-11 ----------------------------------------------------------------------------------------------------- 11 Pu 1 1.256429112581003e+00 1.256429112580869e+00 1.34337e-13 4.03921e-12 2 5.806616462802364e+00 5.806616462803199e+00 8.34888e-13 2.01643e-11 3 -5.131720335590120e+00 -5.131720335589438e+00 6.82121e-13 4.58034e-12 ----------------------------------------------------------------------------------------------------- 12 Pu 1 9.881953518545344e-02 9.881953518279857e-02 2.65488e-12 2.08597e-11 2 4.400794601413330e-01 4.400794601415194e-01 1.86351e-13 1.80789e-11 3 1.697721095692426e+00 1.697721095695386e+00 2.96052e-12 5.16365e-12 ----------------------------------------------------------------------------------------------------- 13 Pu 1 1.440472470080713e+00 1.440472470079377e+00 1.33604e-12 1.44240e-11 2 -2.848614125551799e+00 -2.848614125551959e+00 1.60760e-13 2.31006e-11 3 -2.204168089755803e-01 -2.204168089776542e-01 2.07384e-12 1.49749e-11 ----------------------------------------------------------------------------------------------------- 14 Pu 1 1.397558506747116e-01 1.397558506749328e-01 2.21184e-13 1.49250e-11 2 1.421937685053136e+00 1.421937685053707e+00 5.71321e-13 9.09006e-12 3 -9.907829266914783e-01 -9.907829266877850e-01 3.69327e-12 1.60205e-12 ----------------------------------------------------------------------------------------------------- 15 Pu 1 -1.985907254239218e-01 -1.985907254237403e-01 1.81438e-13 5.34739e-12 2 -1.481926889935322e+00 -1.481926889936128e+00 8.05578e-13 2.08304e-11 3 1.276147772336430e+00 1.276147772337089e+00 6.58806e-13 1.75171e-11 ----------------------------------------------------------------------------------------------------- 16 Pu 1 2.707546406746673e+00 2.707546406746179e+00 4.93827e-13 1.54650e-11 2 1.160877057575075e+00 1.160877057574796e+00 2.78666e-13 1.69658e-11 3 -2.971459036008794e-01 -2.971459035991682e-01 1.71124e-12 2.33747e-11 ----------------------------------------------------------------------------------------------------- 17 Pu 1 1.768126232115350e-01 1.768126232140166e-01 2.48168e-12 1.43591e-11 2 -2.480909646350233e+00 -2.480909646350645e+00 4.11671e-13 8.51719e-12 3 2.544117779116132e+00 2.544117779117169e+00 1.03650e-12 1.93450e-11 ----------------------------------------------------------------------------------------------------- 18 Pu 1 -1.086839792168197e+00 -1.086839792174539e+00 6.34226e-12 1.95575e-11 2 -7.471353211104501e+00 -7.471353211106011e+00 1.51079e-12 1.04494e-11 3 9.385264539556834e+00 9.385264539553070e+00 3.76410e-12 5.09104e-12 ----------------------------------------------------------------------------------------------------- 19 Pu 1 -1.777771452732229e+00 -1.777771452732439e+00 2.09832e-13 7.83840e-12 2 -5.049777094526620e-01 -5.049777094571296e-01 4.46765e-12 9.53226e-12 3 1.294188425700358e+00 1.294188425702065e+00 1.70641e-12 5.01557e-11 ----------------------------------------------------------------------------------------------------- 20 Pu 1 -3.059260678397337e+00 -3.059260678395307e+00 2.02949e-12 1.37010e-11 2 -2.490132221063170e+00 -2.490132221062826e+00 3.43725e-13 1.12754e-11 3 1.580023419914346e-01 1.580023419913383e-01 9.62286e-14 8.78353e-13 ----------------------------------------------------------------------------------------------------- 21 Pu 1 -2.112322959057772e+00 -2.112322959057410e+00 3.61489e-13 1.22529e-11 2 -2.206698217060543e+00 -2.206698217059654e+00 8.89067e-13 1.27924e-11 3 -6.850871999028099e+00 -6.850871999023303e+00 4.79616e-12 1.93445e-11 ----------------------------------------------------------------------------------------------------- 22 Pu 1 5.375234997912870e+00 5.375234997912172e+00 6.97220e-13 9.01856e-12 2 -1.027055688660563e+01 -1.027055688660553e+01 9.76996e-14 4.79723e-11 3 -7.454540710897836e+00 -7.454540710897695e+00 1.41220e-13 1.86491e-11 ----------------------------------------------------------------------------------------------------- 23 Pu 1 4.123020703587216e+00 4.123020703584304e+00 2.91234e-12 3.25233e-11 2 -1.553999083304666e+00 -1.553999083307227e+00 2.56106e-12 2.40086e-11 3 2.560059533575893e+00 2.560059533575113e+00 7.79821e-13 2.77689e-12 ----------------------------------------------------------------------------------------------------- 24 Pu 1 -3.262845776608435e+00 -3.262845776611318e+00 2.88303e-12 1.09273e-11 2 4.172593181788947e+00 4.172593181789011e+00 6.39488e-14 9.37295e-12 3 3.645118429255923e+00 3.645118429252349e+00 3.57447e-12 4.00573e-11 ----------------------------------------------------------------------------------------------------- 25 Pu 1 -6.413452784115584e+00 -6.413452784115481e+00 1.02141e-13 3.64624e-11 2 -2.986773528713240e+00 -2.986773528718631e+00 5.39169e-12 1.74860e-11 3 -6.400607849478012e+00 -6.400607849477665e+00 3.47278e-13 1.87805e-11 ----------------------------------------------------------------------------------------------------- 26 Pu 1 7.626729664274907e-01 7.626729664269928e-01 4.97935e-13 4.37772e-12 2 1.888363500817091e+00 1.888363500821129e+00 4.03855e-12 1.90721e-11 3 -8.212250237107004e-01 -8.212250237224545e-01 1.17542e-11 8.42371e-12 ----------------------------------------------------------------------------------------------------- 27 Pu 1 7.777755107430418e+00 7.777755107432323e+00 1.90514e-12 1.48077e-11 2 2.366961312260090e+00 2.366961312261620e+00 1.53078e-12 7.87725e-12 3 5.235694483251304e+00 5.235694483249994e+00 1.31006e-12 1.12630e-11 ----------------------------------------------------------------------------------------------------- 28 Pu 1 -1.472589836049197e+00 -1.472589836047501e+00 1.69553e-12 7.36011e-12 2 3.514165094046852e+00 3.514165094047776e+00 9.23261e-13 3.74101e-12 3 4.080310004985875e+00 4.080310004985285e+00 5.89750e-13 8.19877e-12 ----------------------------------------------------------------------------------------------------- 29 Pu 1 -6.465930641934741e+00 -6.465930641935124e+00 3.82805e-13 2.69402e-11 2 3.103018847901491e+00 3.103018847901070e+00 4.20997e-13 4.80029e-11 3 -7.161048825037167e-01 -7.161048825016609e-01 2.05580e-12 4.77063e-12 ----------------------------------------------------------------------------------------------------- 30 Pu 1 9.727468736339955e-01 9.727468736290064e-01 4.98912e-12 1.89848e-12 2 1.418700445216684e+00 1.418700445216754e+00 6.95000e-14 1.16875e-11 3 -9.566661934643585e-01 -9.566661934623897e-01 1.96887e-12 1.00067e-11 ----------------------------------------------------------------------------------------------------- 31 Pu 1 1.304983715193544e+00 1.304983715189854e+00 3.68994e-12 1.11398e-11 2 6.137974204925155e+00 6.137974204925844e+00 6.89226e-13 8.89244e-12 3 7.613969632981509e+00 7.613969632981440e+00 6.92779e-14 1.31717e-12 ----------------------------------------------------------------------------------------------------- 32 Pu 1 5.654117791280644e-01 5.654117791276490e-01 4.15445e-13 2.01740e-11 2 -2.347051529350899e-01 -2.347051529360259e-01 9.36057e-13 3.75400e-12 3 5.752505657595194e-01 5.752505657605002e-01 9.80771e-13 9.78950e-12 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.68659e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ra | a0 = 6.07865333557 | (Configuration in file "config-Ra.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ra 1 -1.461055376231904e+00 -1.461055376241572e+00 9.66782e-12 3.29650e-11 2 -8.910042991680988e-01 -8.910042991633080e-01 4.79072e-12 2.68841e-11 3 -7.820458071827280e-01 -7.820458072079799e-01 2.52519e-11 3.15064e-11 ----------------------------------------------------------------------------------------------------- 2 Ra 1 -5.657520813930586e+00 -5.657520813935897e+00 5.31131e-12 2.55183e-11 2 1.727838772322731e+01 1.727838772322932e+01 2.00728e-12 2.01581e-11 3 -1.407643213276135e+01 -1.407643213277048e+01 9.13403e-12 3.67386e-11 ----------------------------------------------------------------------------------------------------- 3 Ra 1 -1.113325065320531e+01 -1.113325065320470e+01 6.16396e-13 3.65681e-11 2 -1.461266990704558e+01 -1.461266990703986e+01 5.72342e-12 1.10560e-11 3 2.134369072827700e+01 2.134369072829991e+01 2.29115e-11 3.77689e-11 ----------------------------------------------------------------------------------------------------- 4 Ra 1 -3.304735162159825e+00 -3.304735162186192e+00 2.63669e-11 1.22045e-10 2 -8.704452218177890e+00 -8.704452218170070e+00 7.81952e-12 9.70259e-10 * 3 -2.426241577751238e+00 -2.426241577751557e+00 3.18412e-13 8.27782e-12 ----------------------------------------------------------------------------------------------------- 5 Ra 1 1.364321340267387e+01 1.364321340267801e+01 4.14779e-12 3.47455e-11 2 -1.049067820439920e+01 -1.049067820440264e+01 3.44613e-12 3.41132e-11 3 -1.324313539977986e+01 -1.324313539977894e+01 9.18376e-13 7.20384e-11 ----------------------------------------------------------------------------------------------------- 6 Ra 1 8.055903743905629e+00 8.055903743898714e+00 6.91536e-12 1.78222e-11 2 -8.264249052099602e+00 -8.264249052103594e+00 3.99147e-12 7.31504e-12 3 -1.187595882873255e+01 -1.187595882873192e+01 6.32383e-13 4.15668e-11 ----------------------------------------------------------------------------------------------------- 7 Ra 1 1.185233639283295e+01 1.185233639283682e+01 3.87246e-12 4.08047e-11 2 -9.445258789236473e+00 -9.445258789237144e+00 6.71463e-13 7.05480e-11 3 -6.044691226776724e+00 -6.044691226783256e+00 6.53255e-12 1.95337e-11 ----------------------------------------------------------------------------------------------------- 8 Ra 1 -1.069958666494646e+01 -1.069958666494261e+01 3.84226e-12 2.67519e-12 2 1.854856817433640e+01 1.854856817434150e+01 5.10880e-12 2.04139e-11 3 1.256995914354447e+01 1.256995914354690e+01 2.43539e-12 3.27773e-11 ----------------------------------------------------------------------------------------------------- 9 Ra 1 -7.110933024576706e-01 -7.110933024609927e-01 3.32212e-12 9.74998e-12 2 2.515663626734875e+00 2.515663626742420e+00 7.54552e-12 6.97331e-11 3 -4.078323486470589e+00 -4.078323486464480e+00 6.10889e-12 4.90674e-11 ----------------------------------------------------------------------------------------------------- 10 Ra 1 -6.983217710779934e+00 -6.983217710782868e+00 2.93365e-12 1.29203e-11 2 8.850196874527391e+00 8.850196874522052e+00 5.33973e-12 5.40812e-11 3 -3.682612348213060e+00 -3.682612348217181e+00 4.12115e-12 1.01355e-10 ----------------------------------------------------------------------------------------------------- 11 Ra 1 5.710727076380399e+00 5.710727076377376e+00 3.02336e-12 1.53380e-11 2 -6.311512094614906e+00 -6.311512094613743e+00 1.16263e-12 2.08820e-11 3 7.391807261582660e+00 7.391807261582432e+00 2.28262e-13 3.76019e-11 ----------------------------------------------------------------------------------------------------- 12 Ra 1 -5.866570682514214e+00 -5.866570682503514e+00 1.06999e-11 1.10021e-10 2 7.526654477042582e+00 7.526654477043315e+00 7.32747e-13 4.41469e-11 3 -1.001914079226425e+01 -1.001914079226276e+01 1.49036e-12 3.01643e-11 ----------------------------------------------------------------------------------------------------- 13 Ra 1 5.382655364342363e+00 5.382655364352729e+00 1.03659e-11 3.94813e-11 2 -3.197468708438076e+00 -3.197468708452849e+00 1.47726e-11 4.71245e-11 3 -3.701099064103019e+00 -3.701099064099739e+00 3.28004e-12 1.07401e-10 ----------------------------------------------------------------------------------------------------- 14 Ra 1 -1.231298513409906e+00 -1.231298513407999e+00 1.90692e-12 5.95806e-11 2 6.157239495359262e+00 6.157239495368366e+00 9.10472e-12 7.88551e-11 3 -5.254451349297744e+00 -5.254451349303337e+00 5.59286e-12 1.52034e-10 ----------------------------------------------------------------------------------------------------- 15 Ra 1 1.515861698312000e-01 1.515861698327434e-01 1.54340e-12 8.58062e-11 2 -6.608038015657477e-01 -6.608038015704477e-01 4.70002e-12 2.79557e-10 * 3 1.390057460468604e+01 1.390057460469746e+01 1.14202e-11 5.03668e-11 ----------------------------------------------------------------------------------------------------- 16 Ra 1 3.837243055901250e+00 3.837243055905245e+00 3.99458e-12 2.85292e-11 2 7.113273137650783e-01 7.113273137645172e-01 5.61107e-13 3.05512e-11 3 -1.213405819406002e-01 -1.213405819273026e-01 1.32975e-11 7.06387e-11 ----------------------------------------------------------------------------------------------------- 17 Ra 1 -3.319070004755853e+00 -3.319070004751660e+00 4.19265e-12 2.92992e-11 2 -3.884419450807493e+00 -3.884419450804156e+00 3.33733e-12 7.96216e-11 3 9.168666493999512e-01 9.168666493982711e-01 1.68010e-12 8.62856e-11 ----------------------------------------------------------------------------------------------------- 18 Ra 1 1.123634939022556e+01 1.123634939025555e+01 2.99902e-11 5.57119e-11 2 9.391187956368650e+00 9.391187956374608e+00 5.95790e-12 7.71170e-11 3 -1.301174275085609e+01 -1.301174275084877e+01 7.32214e-12 1.16351e-11 ----------------------------------------------------------------------------------------------------- 19 Ra 1 -4.051389156513963e+00 -4.051389156507314e+00 6.64890e-12 7.32143e-11 2 -7.302621652276601e+00 -7.302621652281214e+00 4.61320e-12 2.74767e-11 3 9.798410056025840e+00 9.798410056025066e+00 7.74492e-13 6.32738e-12 ----------------------------------------------------------------------------------------------------- 20 Ra 1 -5.477171639695653e+00 -5.477171639703301e+00 7.64810e-12 1.86811e-11 2 1.539524980255059e+00 1.539524980280779e+00 2.57199e-11 1.48725e-11 3 4.650900354866262e+00 4.650900354865215e+00 1.04627e-12 2.61267e-11 ----------------------------------------------------------------------------------------------------- 21 Ra 1 -4.114933825819546e+00 -4.114933825823108e+00 3.56248e-12 8.21601e-11 2 -4.471385557855956e-01 -4.471385557931313e-01 7.53564e-12 1.23730e-11 3 -4.105122667481429e+00 -4.105122667481045e+00 3.83693e-13 1.89493e-11 ----------------------------------------------------------------------------------------------------- 22 Ra 1 1.182551228296505e+01 1.182551228296129e+01 3.76055e-12 3.19851e-11 2 -8.153894244266692e+00 -8.153894244268866e+00 2.17426e-12 1.34985e-11 3 1.274775665923191e+00 1.274775665907590e+00 1.56009e-11 2.20279e-11 ----------------------------------------------------------------------------------------------------- 23 Ra 1 4.135456851815039e+00 4.135456851816162e+00 1.12266e-12 3.11324e-11 2 -5.938800835074994e-01 -5.938800835038267e-01 3.67273e-12 1.11520e-11 3 2.747413001259107e+00 2.747413001257590e+00 1.51656e-12 8.75851e-11 ----------------------------------------------------------------------------------------------------- 24 Ra 1 -2.416056333219799e+00 -2.416056333219426e+00 3.72147e-13 3.73337e-11 2 -9.114169020648262e+00 -9.114169020671282e+00 2.30198e-11 7.88081e-10 * 3 7.141384033977783e+00 7.141384033981573e+00 3.78986e-12 4.68638e-11 ----------------------------------------------------------------------------------------------------- 25 Ra 1 -7.184529524462401e+00 -7.184529524462859e+00 4.58300e-13 1.86295e-11 2 -4.832626172076768e+00 -4.832626172048538e+00 2.82308e-11 9.99423e-11 3 1.394393220009904e+01 1.394393220010279e+01 3.75167e-12 3.44560e-11 ----------------------------------------------------------------------------------------------------- 26 Ra 1 1.387567034819992e+01 1.387567034819439e+01 5.53335e-12 3.11626e-11 2 6.378530753655969e+00 6.378530753650733e+00 5.23670e-12 8.54854e-11 3 -7.276041471044484e-01 -7.276041471444247e-01 3.99762e-11 1.43161e-10 ----------------------------------------------------------------------------------------------------- 27 Ra 1 -6.743498991612098e+00 -6.743498991622908e+00 1.08100e-11 1.62674e-10 2 -5.986199845045178e+00 -5.986199845044165e+00 1.01252e-12 1.21100e-10 3 3.200383698274524e+00 3.200383698305530e+00 3.10063e-11 7.04601e-11 ----------------------------------------------------------------------------------------------------- 28 Ra 1 -6.460696145569199e+00 -6.460696145563127e+00 6.07159e-12 2.18892e-11 2 1.300532212606628e+00 1.300532212605413e+00 1.21503e-12 9.30500e-12 3 5.515285956815685e+00 5.515285956837834e+00 2.21494e-11 3.04059e-11 ----------------------------------------------------------------------------------------------------- 29 Ra 1 -2.173593542025414e+01 -2.173593542026194e+01 7.79821e-12 7.67528e-11 2 8.719580423061617e+00 8.719580423061242e+00 3.74811e-13 9.41682e-11 3 -2.096951948711640e+01 -2.096951948714613e+01 2.97256e-11 5.64988e-11 ----------------------------------------------------------------------------------------------------- 30 Ra 1 1.375540953481981e+01 1.375540953481695e+01 2.86171e-12 8.00551e-11 2 1.145664117633487e+01 1.145664117633900e+01 4.12648e-12 3.41345e-11 3 -1.980696349692717e+01 -1.980696349693149e+01 4.32010e-12 3.80425e-11 ----------------------------------------------------------------------------------------------------- 31 Ra 1 1.532313115592503e+01 1.532313115594836e+01 2.33271e-11 4.99369e-11 2 -8.201943734218215e+00 -8.201943734190115e+00 2.81002e-11 6.50342e-11 3 1.855089053992332e+01 1.855089053992580e+01 2.47979e-12 9.98810e-11 ----------------------------------------------------------------------------------------------------- 32 Ra 1 -1.023358484827961e+01 -1.023358484827427e+01 5.34683e-12 4.03091e-11 2 1.072095464610217e+01 1.072095464606287e+01 3.93019e-11 7.22817e-11 3 1.098015125010439e+01 1.098015125011788e+01 1.34861e-11 7.45040e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 16, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.09589e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Rb | a0 = 6.05114459991 | (Configuration in file "config-Rb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rb 1 -1.308166257506459e+00 -1.308166257505996e+00 4.63185e-13 7.05369e-12 2 -9.758964855279593e-01 -9.758964855279681e-01 8.88178e-15 3.32223e-12 3 -2.053150023733540e-01 -2.053150023718698e-01 1.48420e-12 1.14009e-11 ----------------------------------------------------------------------------------------------------- 2 Rb 1 -1.738040610961962e+00 -1.738040610962843e+00 8.80185e-13 1.97886e-12 2 3.783541409120810e+00 3.783541409118715e+00 2.09566e-12 6.45217e-12 3 -1.135033798148914e+00 -1.135033798146553e+00 2.36100e-12 4.90274e-12 ----------------------------------------------------------------------------------------------------- 3 Rb 1 -3.067079605118666e+00 -3.067079605119720e+00 1.05427e-12 2.73128e-11 2 -4.303333318460681e+00 -4.303333318460631e+00 5.06262e-14 2.69500e-11 3 9.181535185993176e-01 9.181535185997842e-01 4.66627e-13 1.55400e-11 ----------------------------------------------------------------------------------------------------- 4 Rb 1 -3.074164338877090e+00 -3.074164338876714e+00 3.76144e-13 3.79412e-11 2 -1.398656824768298e+00 -1.398656824768765e+00 4.66738e-13 1.54277e-12 3 -2.538116805036088e+00 -2.538116805034385e+00 1.70308e-12 8.70948e-12 ----------------------------------------------------------------------------------------------------- 5 Rb 1 2.728941607353432e+00 2.728941607351755e+00 1.67732e-12 6.13865e-12 2 -2.348726638707146e+00 -2.348726638707109e+00 3.68594e-14 1.16387e-11 3 -1.233055065871860e+00 -1.233055065872204e+00 3.43947e-13 5.48495e-12 ----------------------------------------------------------------------------------------------------- 6 Rb 1 4.518868326075824e-01 4.518868326065447e-01 1.03778e-12 4.29534e-12 2 -6.532413676932874e-01 -6.532413676936967e-01 4.09228e-13 6.55476e-13 3 1.762277604712206e-01 1.762277604708206e-01 3.99986e-13 1.33614e-11 ----------------------------------------------------------------------------------------------------- 7 Rb 1 9.167379268830969e-01 9.167379268776303e-01 5.46652e-12 9.43468e-12 2 -1.810708974676989e+00 -1.810708974679370e+00 2.38121e-12 4.74398e-12 3 -1.122104285718110e+00 -1.122104285717621e+00 4.89164e-13 4.88853e-12 ----------------------------------------------------------------------------------------------------- 8 Rb 1 2.238420811355974e+00 2.238420811356950e+00 9.76108e-13 9.60121e-13 2 4.668977938393906e+00 4.668977938395870e+00 1.96465e-12 1.09575e-11 3 1.759767116797820e+00 1.759767116796064e+00 1.75593e-12 2.78555e-12 ----------------------------------------------------------------------------------------------------- 9 Rb 1 -1.390707131188109e+00 -1.390707131190896e+00 2.78644e-12 2.87614e-12 2 -1.894550840544541e+00 -1.894550840544993e+00 4.52527e-13 4.44955e-12 3 -1.428979106584907e+00 -1.428979106584686e+00 2.20712e-13 1.04605e-11 ----------------------------------------------------------------------------------------------------- 10 Rb 1 1.816555412243291e+00 1.816555412243455e+00 1.63869e-13 5.36571e-12 2 1.088989059029603e+00 1.088989059031416e+00 1.81322e-12 7.24487e-12 3 -7.503088913921609e-01 -7.503088913922986e-01 1.37668e-13 3.77683e-11 ----------------------------------------------------------------------------------------------------- 11 Rb 1 3.211341691262440e+00 3.211341691260901e+00 1.53877e-12 5.02398e-12 2 4.733403416146625e-01 4.733403416147938e-01 1.31228e-13 3.66640e-12 3 -4.699688738416526e-01 -4.699688738391648e-01 2.48784e-12 5.51192e-12 ----------------------------------------------------------------------------------------------------- 12 Rb 1 -1.994709580459084e+00 -1.994709580459472e+00 3.88578e-13 1.15468e-11 2 1.415913900114389e+00 1.415913900115587e+00 1.19837e-12 8.39773e-13 3 1.254789111810797e+00 1.254789111810786e+00 1.06581e-14 1.30493e-11 ----------------------------------------------------------------------------------------------------- 13 Rb 1 -4.717729303286210e-01 -4.717729303294420e-01 8.21010e-13 1.30136e-11 2 6.806109006080008e-01 6.806109006082905e-01 2.89768e-13 1.09690e-11 3 6.086041169537082e-01 6.086041169542408e-01 5.32574e-13 6.38567e-12 ----------------------------------------------------------------------------------------------------- 14 Rb 1 3.986555891551100e-02 3.986555891568912e-02 1.78121e-13 1.64379e-11 2 -6.243560630007219e-02 -6.243560629861196e-02 1.46023e-12 2.56731e-12 3 1.784334124935471e-01 1.784334124915862e-01 1.96088e-12 7.08067e-12 ----------------------------------------------------------------------------------------------------- 15 Rb 1 -6.014784801153615e-01 -6.014784801144925e-01 8.69083e-13 1.93696e-11 2 -1.259805946784725e+00 -1.259805946785986e+00 1.26077e-12 2.35389e-12 3 -1.357080422272316e+00 -1.357080422270857e+00 1.45883e-12 1.78221e-10 * ----------------------------------------------------------------------------------------------------- 16 Rb 1 -1.642387301835879e+00 -1.642387301836046e+00 1.66089e-13 1.50904e-11 2 -5.571306173069946e-01 -5.571306173075284e-01 5.33795e-13 6.89626e-12 3 -1.049005540643585e+00 -1.049005540642092e+00 1.49281e-12 1.22353e-11 ----------------------------------------------------------------------------------------------------- 17 Rb 1 -1.887377018834007e+00 -1.887377018833431e+00 5.76428e-13 7.71272e-12 2 -8.996250284889109e-01 -8.996250284894947e-01 5.83755e-13 2.60014e-12 3 -2.244430091765405e+00 -2.244430091765418e+00 1.28786e-14 1.83684e-11 ----------------------------------------------------------------------------------------------------- 18 Rb 1 3.473035743353301e+00 3.473035743348013e+00 5.28733e-12 6.92868e-12 2 2.034382726593597e+00 2.034382726593539e+00 5.77316e-14 4.39426e-12 3 2.222264483742999e+00 2.222264483742735e+00 2.64233e-13 2.18394e-11 ----------------------------------------------------------------------------------------------------- 19 Rb 1 1.881452175905496e+00 1.881452175905218e+00 2.77556e-13 2.51892e-11 2 -1.712627234262482e+00 -1.712627234261620e+00 8.62199e-13 1.52758e-11 3 3.224307656735156e+00 3.224307656735179e+00 2.35367e-14 9.66294e-12 ----------------------------------------------------------------------------------------------------- 20 Rb 1 -2.260875783766815e+00 -2.260875783767287e+00 4.72067e-13 3.50706e-11 2 3.128610888521923e-01 3.128610888500714e-01 2.12097e-12 1.39944e-11 3 2.002236002830540e+00 2.002236002832059e+00 1.51923e-12 9.58389e-12 ----------------------------------------------------------------------------------------------------- 21 Rb 1 1.415323664753064e+00 1.415323664752711e+00 3.52385e-13 5.99498e-12 2 -1.515861669855910e+00 -1.515861669853691e+00 2.21978e-12 2.30387e-11 3 -1.367553608362894e+00 -1.367553608362166e+00 7.28084e-13 6.17861e-12 ----------------------------------------------------------------------------------------------------- 22 Rb 1 2.876444617058475e+00 2.876444617043441e+00 1.50338e-11 1.49627e-11 2 1.514056194560762e+00 1.514056194565865e+00 5.10347e-12 3.14704e-11 3 -2.068887985759810e+00 -2.068887985758877e+00 9.32587e-13 2.20610e-11 ----------------------------------------------------------------------------------------------------- 23 Rb 1 1.958937986379263e-01 1.958937986378210e-01 1.05332e-13 1.11209e-11 2 -1.026268464356150e+00 -1.026268464360764e+00 4.61386e-12 5.56910e-12 3 9.353232739693107e-01 9.353232739728371e-01 3.52640e-12 9.84912e-12 ----------------------------------------------------------------------------------------------------- 24 Rb 1 -3.556507603452183e+00 -3.556507603449264e+00 2.91855e-12 6.55653e-12 2 -2.146303924309076e+00 -2.146303924305566e+00 3.51008e-12 4.38005e-11 3 4.036352795201322e+00 4.036352795203901e+00 2.57927e-12 1.74873e-11 ----------------------------------------------------------------------------------------------------- 25 Rb 1 -2.558384563978712e+00 -2.558384563972773e+00 5.93836e-12 1.75935e-11 2 1.730324604166176e+00 1.730324604167688e+00 1.51235e-12 2.23357e-11 3 -1.942373434797005e+00 -1.942373434795311e+00 1.69376e-12 4.44222e-12 ----------------------------------------------------------------------------------------------------- 26 Rb 1 1.848417899316439e+00 1.848417899309392e+00 7.04703e-12 3.31868e-11 2 7.224267780503700e-01 7.224267780497927e-01 5.77316e-13 7.12019e-12 3 -7.946215473489394e-01 -7.946215473506512e-01 1.71174e-12 3.49719e-11 ----------------------------------------------------------------------------------------------------- 27 Rb 1 3.503882185167570e+00 3.503882185167484e+00 8.57092e-14 1.04872e-11 2 -7.410283175208848e-01 -7.410283175205349e-01 3.49942e-13 1.40105e-11 3 2.179602916098807e+00 2.179602916108305e+00 9.49774e-12 2.42668e-11 ----------------------------------------------------------------------------------------------------- 28 Rb 1 -1.507908550530599e+00 -1.507908550523384e+00 7.21512e-12 3.52962e-11 2 9.095585215489853e-01 9.095585215470156e-01 1.96976e-12 2.70445e-11 3 9.334883511517208e-01 9.334883511504457e-01 1.27509e-12 1.60413e-11 ----------------------------------------------------------------------------------------------------- 29 Rb 1 -2.685656841096759e+00 -2.685656841102251e+00 5.49205e-12 2.74740e-11 2 1.543148614502106e+00 1.543148614501534e+00 5.72209e-13 2.08125e-11 3 -4.000249234694201e+00 -4.000249234694023e+00 1.77636e-13 1.39924e-11 ----------------------------------------------------------------------------------------------------- 30 Rb 1 1.755560587850055e+00 1.755560587852351e+00 2.29661e-12 4.35167e-11 2 1.504191136131727e+00 1.504191136134047e+00 2.32059e-12 1.41500e-11 3 1.430449816897891e+00 1.430449816899480e+00 1.58829e-12 6.13443e-12 ----------------------------------------------------------------------------------------------------- 31 Rb 1 3.751377643555044e+00 3.751377643556944e+00 1.90070e-12 1.76454e-11 2 -7.261332326134970e-01 -7.261332326144784e-01 9.81326e-13 5.88340e-12 3 1.450685413284126e+00 1.450685413285035e+00 9.08607e-13 8.17346e-12 ----------------------------------------------------------------------------------------------------- 32 Rb 1 -2.359921558168392e+00 -2.359921558167464e+00 9.27702e-13 2.81846e-11 2 1.650011278890321e+00 1.650011278890319e+00 1.33227e-15 1.15574e-11 3 3.963979475729171e-01 3.963979475798502e-01 6.93312e-12 1.45504e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.33877e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Re | a0 = 4.15328407288 | (Configuration in file "config-Re.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Re 1 3.712246195866911e+00 3.712246195880100e+00 1.31894e-11 2.65179e-11 2 -3.610844275553243e+00 -3.610844275553466e+00 2.22489e-13 2.49969e-11 3 -1.820605049020400e+00 -1.820605049016030e+00 4.36984e-12 8.12654e-11 ----------------------------------------------------------------------------------------------------- 2 Re 1 5.391149538838298e+01 5.391149538838756e+01 4.58300e-12 2.23608e-11 2 2.030965138367590e+00 2.030965138362169e+00 5.42144e-12 8.19051e-11 3 -4.558834582548915e+01 -4.558834582548495e+01 4.19931e-12 1.68683e-11 ----------------------------------------------------------------------------------------------------- 3 Re 1 7.270570881864907e+01 7.270570881863891e+01 1.01608e-11 1.68015e-10 2 -5.592904745295323e+01 -5.592904745296183e+01 8.59757e-12 6.83116e-11 3 -1.684962658299521e+01 -1.684962658301528e+01 2.00657e-11 4.22062e-11 ----------------------------------------------------------------------------------------------------- 4 Re 1 -9.465909016449106e+01 -9.465909016448867e+01 2.38742e-12 9.36780e-11 2 5.590305431182423e+01 5.590305431182942e+01 5.18696e-12 2.27175e-10 3 5.763355580485653e+01 5.763355580486656e+01 1.00258e-11 1.64889e-10 ----------------------------------------------------------------------------------------------------- 5 Re 1 -7.467596331123862e+01 -7.467596331124699e+01 8.37019e-12 2.98996e-11 2 -1.719765510975466e+01 -1.719765510977221e+01 1.75504e-11 8.37730e-11 3 -4.082842070949189e+01 -4.082842070949978e+01 7.88702e-12 9.17240e-11 ----------------------------------------------------------------------------------------------------- 6 Re 1 3.296818797042494e+01 3.296818797040841e+01 1.65272e-11 1.52482e-11 2 3.372499680843342e+01 3.372499680841988e+01 1.35358e-11 3.10081e-11 3 -1.317885607977595e+01 -1.317885607976604e+01 9.90141e-12 6.72298e-11 ----------------------------------------------------------------------------------------------------- 7 Re 1 4.253826512250261e+01 4.253826512251263e+01 1.00258e-11 8.44338e-11 2 -1.619464651822096e+01 -1.619464651820781e+01 1.31486e-11 1.32061e-10 3 6.924213608475857e+01 6.924213608476994e+01 1.13687e-11 2.57927e-11 ----------------------------------------------------------------------------------------------------- 8 Re 1 -2.729783310227408e+02 -2.729783310226748e+02 6.60521e-11 4.47358e-11 2 -2.436324616115477e+02 -2.436324616115452e+02 2.52953e-12 4.96243e-11 3 -4.398439317490959e+01 -4.398439317492420e+01 1.46088e-11 2.91983e-10 ----------------------------------------------------------------------------------------------------- 9 Re 1 -7.628973214680035e+00 -7.628973214665875e+00 1.41602e-11 1.28786e-10 2 -3.269748251057342e+01 -3.269748251057079e+01 2.62190e-12 7.43015e-11 3 -3.943860655570189e+01 -3.943860655570900e+01 7.11253e-12 9.15890e-11 ----------------------------------------------------------------------------------------------------- 10 Re 1 -7.167554815611147e+01 -7.167554815610501e+01 6.46594e-12 1.66963e-10 2 8.773308473229681e+00 8.773308473235364e+00 5.68257e-12 8.18101e-11 3 -7.651974073747776e+01 -7.651974073746986e+01 7.90124e-12 9.27116e-11 ----------------------------------------------------------------------------------------------------- 11 Re 1 5.636149636501010e+00 5.636149636503366e+00 2.35634e-12 3.97735e-11 2 -1.108980743093293e+02 -1.108980743093510e+02 2.17142e-11 1.80549e-10 3 -6.907492527536333e+01 -6.907492527537052e+01 7.19069e-12 2.29846e-10 ----------------------------------------------------------------------------------------------------- 12 Re 1 -4.590437828034110e+00 -4.590437828025780e+00 8.33023e-12 1.25215e-10 2 4.000244483681204e+01 4.000244483682214e+01 1.00968e-11 1.80492e-10 3 3.036251370872529e+01 3.036251370875304e+01 2.77467e-11 9.87654e-11 ----------------------------------------------------------------------------------------------------- 13 Re 1 -2.136036140933951e+01 -2.136036140938300e+01 4.34852e-11 4.61569e-11 2 5.732608937407838e+00 5.732608937396972e+00 1.08660e-11 2.50857e-11 3 4.825497556116229e+00 4.825497556119013e+00 2.78355e-12 7.65237e-11 ----------------------------------------------------------------------------------------------------- 14 Re 1 4.189145010197908e+01 4.189145010197869e+01 3.90799e-13 7.45928e-11 2 3.303277818571499e+00 3.303277818582647e+00 1.11489e-11 3.15623e-10 3 -2.891402506669899e+01 -2.891402506670117e+01 2.18847e-12 6.74483e-11 ----------------------------------------------------------------------------------------------------- 15 Re 1 2.374853139694206e+02 2.374853139694188e+02 1.87583e-12 1.16586e-10 2 2.446261632642688e+02 2.446261632641936e+02 7.51754e-11 3.14344e-10 3 -1.179376781398325e+01 -1.179376781401346e+01 3.02105e-11 6.29310e-11 ----------------------------------------------------------------------------------------------------- 16 Re 1 8.327473348036973e+01 8.327473348028680e+01 8.29345e-11 1.17396e-10 2 2.498884871593435e+00 2.498884871605734e+00 1.22991e-11 9.30065e-11 3 7.757595428078889e+01 7.757595428079587e+01 6.97753e-12 1.03526e-10 ----------------------------------------------------------------------------------------------------- 17 Re 1 -1.460875787025770e+01 -1.460875787025997e+01 2.26663e-12 4.16822e-11 2 -5.684315509978781e+01 -5.684315509978758e+01 2.34479e-13 1.21062e-10 3 -5.259427023167281e+01 -5.259427023168409e+01 1.12763e-11 1.93138e-09 * ----------------------------------------------------------------------------------------------------- 18 Re 1 -8.154262685633148e+01 -8.154262685635899e+01 2.75122e-11 1.19257e-10 2 -8.395682543699472e+01 -8.395682543701074e+01 1.60156e-11 1.49072e-11 3 -5.993822730997064e+01 -5.993822730996821e+01 2.43006e-12 7.01377e-11 ----------------------------------------------------------------------------------------------------- 19 Re 1 1.669842831971136e+01 1.669842831967830e+01 3.30616e-11 9.32765e-11 2 -3.418575604775103e+01 -3.418575604771623e+01 3.48024e-11 6.33662e-11 3 6.401135165779642e+00 6.401135165769196e+00 1.04459e-11 1.14122e-11 ----------------------------------------------------------------------------------------------------- 20 Re 1 -2.605652484272277e+01 -2.605652484264262e+01 8.01528e-11 2.86683e-10 2 8.144810211828037e+01 8.144810211829109e+01 1.07150e-11 1.98739e-10 3 5.843943213516033e+01 5.843943213515886e+01 1.47082e-12 1.58728e-10 ----------------------------------------------------------------------------------------------------- 21 Re 1 -1.517625365037481e+02 -1.517625365037619e+02 1.38414e-11 2.34280e-10 2 -9.298049443804148e+01 -9.298049443801506e+01 2.64180e-11 3.45750e-10 3 -5.862367020131074e+01 -5.862367020134592e+01 3.51790e-11 4.20144e-11 ----------------------------------------------------------------------------------------------------- 22 Re 1 1.234640227397674e+02 1.234640227397589e+02 8.52651e-12 1.23634e-11 2 1.329143856033977e+02 1.329143856034004e+02 2.75691e-12 1.26363e-10 3 -2.451453208717532e+01 -2.451453208718051e+01 5.18341e-12 9.98632e-11 ----------------------------------------------------------------------------------------------------- 23 Re 1 4.989019223645800e+01 4.989019223644416e+01 1.38343e-11 1.74325e-10 2 -4.126159701142376e+01 -4.126159701138043e+01 4.33289e-11 1.50507e-10 3 1.019070666039108e+02 1.019070666039133e+02 2.54374e-12 1.63880e-10 ----------------------------------------------------------------------------------------------------- 24 Re 1 2.108525331094851e+02 2.108525331094720e+02 1.30740e-11 1.39551e-10 2 -2.737647963511730e+02 -2.737647963511909e+02 1.78488e-11 2.80693e-10 3 1.668237056797661e+02 1.668237056796555e+02 1.10646e-10 1.01892e-10 ----------------------------------------------------------------------------------------------------- 25 Re 1 -2.014128132209573e+01 -2.014128132208664e+01 9.08784e-12 8.46363e-11 2 -1.314944628098832e+02 -1.314944628098670e+02 1.62004e-11 1.85707e-10 3 -9.468311514275292e+01 -9.468311514275285e+01 7.10543e-14 3.90500e-10 ----------------------------------------------------------------------------------------------------- 26 Re 1 -5.305151019498712e+00 -5.305151019505611e+00 6.89848e-12 1.22948e-10 2 8.496250984607954e+01 8.496250984607875e+01 7.95808e-13 3.52799e-10 3 1.097540926373074e+02 1.097540926373338e+02 2.63327e-11 2.06853e-10 ----------------------------------------------------------------------------------------------------- 27 Re 1 -2.823333094010599e+02 -2.823333094010405e+02 1.93836e-11 1.59901e-10 2 2.151735578678260e+02 2.151735578678329e+02 6.84963e-12 3.05647e-10 3 1.008736214592672e+02 1.008736214592587e+02 8.45546e-12 1.78005e-10 ----------------------------------------------------------------------------------------------------- 28 Re 1 -1.512152463409510e+00 -1.512152463400125e+00 9.38472e-12 2.62486e-10 2 1.065845728860515e+02 1.065845728860537e+02 2.21689e-12 4.52758e-11 3 9.097384245110885e+01 9.097384245112444e+01 1.55893e-11 2.32106e-10 ----------------------------------------------------------------------------------------------------- 29 Re 1 1.455319338082527e+02 1.455319338082450e+02 7.61702e-12 1.29489e-10 2 1.743409640069248e+02 1.743409640069058e+02 1.89573e-11 2.98144e-11 3 -2.019526889202222e+02 -2.019526889202758e+02 5.36033e-11 1.43871e-10 ----------------------------------------------------------------------------------------------------- 30 Re 1 -1.026711200390845e+01 -1.026711200390241e+01 6.04317e-12 8.58567e-11 2 6.515820074278701e+00 6.515820074278317e+00 3.84581e-13 3.61933e-11 3 -1.964285730180009e+01 -1.964285730178478e+01 1.53122e-11 1.23006e-10 ----------------------------------------------------------------------------------------------------- 31 Re 1 4.989542491015914e+01 4.989542491012882e+01 3.03189e-11 1.05508e-10 2 -4.520356814083770e+01 -4.520356814081014e+01 2.75620e-11 3.37366e-11 3 2.412255254079329e+01 2.412255254081911e+01 2.58176e-11 7.37899e-11 ----------------------------------------------------------------------------------------------------- 32 Re 1 -2.935792841826277e+01 -2.935792841826437e+01 1.60227e-12 8.42988e-11 2 4.131525026047818e+01 4.131525026047824e+01 6.39488e-14 1.31841e-10 3 1.005567957472946e+00 1.005567957474691e+00 1.74571e-12 4.25726e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 28, direction = 1: |F_model - F_numer| error = --------------------------------- = 6.20620e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Rf | a0 = 4.31831932068 | (Configuration in file "config-Rf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rf 1 2.027981915740948e+00 2.027981915747163e+00 6.21503e-12 3.48517e-11 2 -3.476552058080771e+00 -3.476552058096607e+00 1.58358e-11 3.01159e-11 3 -4.346492602387742e-02 -4.346492602404603e-02 1.68608e-13 7.52777e-11 ----------------------------------------------------------------------------------------------------- 2 Rf 1 9.290634505557651e+01 9.290634505557992e+01 3.41061e-12 8.57341e-11 2 -6.543380733298810e+01 -6.543380733296812e+01 1.99805e-11 4.64695e-11 3 4.783506782476537e+00 4.783506782466803e+00 9.73355e-12 6.06253e-11 ----------------------------------------------------------------------------------------------------- 3 Rf 1 -5.050359747519640e+01 -5.050359747519715e+01 7.53175e-13 4.21771e-10 * 2 -2.994411484552467e+01 -2.994411484552910e+01 4.43734e-12 1.10461e-10 3 -2.481902421230468e+01 -2.481902421230408e+01 6.07514e-13 4.22737e-11 ----------------------------------------------------------------------------------------------------- 4 Rf 1 -2.463726805223738e+01 -2.463726805224323e+01 5.85132e-12 1.83995e-11 2 6.791160176176214e+01 6.791160176175897e+01 3.16902e-12 2.45564e-11 3 -8.695591695220131e+01 -8.695591695221455e+01 1.32445e-11 2.73701e-11 ----------------------------------------------------------------------------------------------------- 5 Rf 1 -1.018259485856750e+01 -1.018259485856795e+01 4.51195e-13 4.13861e-10 * 2 -2.893698270168414e+01 -2.893698270168193e+01 2.20268e-12 1.01111e-09 * 3 -3.370448419316856e+01 -3.370448419316924e+01 6.75016e-13 7.78968e-11 ----------------------------------------------------------------------------------------------------- 6 Rf 1 4.715330697766174e+01 4.715330697767536e+01 1.36211e-11 7.01377e-11 2 2.881222551802952e+01 2.881222551802999e+01 4.68958e-13 2.65246e-11 3 -2.253835080395510e+01 -2.253835080395518e+01 8.52651e-14 3.81917e-11 ----------------------------------------------------------------------------------------------------- 7 Rf 1 1.026237312060288e+01 1.026237312060343e+01 5.48894e-13 5.22036e-11 2 -1.560989511365869e+00 -1.560989511375820e+00 9.95071e-12 2.17986e-11 3 -2.375225005369500e+00 -2.375225005364332e+00 5.16742e-12 4.38432e-11 ----------------------------------------------------------------------------------------------------- 8 Rf 1 -5.726860474222315e+01 -5.726860474224793e+01 2.47766e-11 5.37028e-11 2 -5.341705988245516e+01 -5.341705988247342e+01 1.82538e-11 5.33475e-11 3 -1.471710387540665e+01 -1.471710387542607e+01 1.94209e-11 2.39790e-11 ----------------------------------------------------------------------------------------------------- 9 Rf 1 -7.650386060969730e+01 -7.650386060969531e+01 1.98952e-12 6.18044e-10 * 2 7.193000393413277e+01 7.193000393411674e+01 1.60298e-11 1.15776e-10 3 8.242799045491314e+00 8.242799045498122e+00 6.80878e-12 1.61755e-11 ----------------------------------------------------------------------------------------------------- 10 Rf 1 -6.919191183079009e+01 -6.919191183080306e+01 1.29745e-11 1.02219e-10 2 5.633372949569885e+01 5.633372949570118e+01 2.33058e-12 1.05466e-10 3 -3.606234214268873e+01 -3.606234214269334e+01 4.61142e-12 3.97051e-11 ----------------------------------------------------------------------------------------------------- 11 Rf 1 -1.756857756330857e+02 -1.756857756330505e+02 3.52145e-11 1.37959e-10 2 -2.031126524576603e+02 -2.031126524577231e+02 6.27836e-11 1.37391e-10 3 -5.371520194438851e+01 -5.371520194440637e+01 1.78630e-11 3.18607e-11 ----------------------------------------------------------------------------------------------------- 12 Rf 1 -7.485520814025880e+00 -7.485520814023000e+00 2.87947e-12 7.59293e-10 * 2 6.411354799154603e+01 6.411354799155593e+01 9.90497e-12 4.48210e-11 3 -7.304679133388824e+01 -7.304679133388463e+01 3.60956e-12 4.51195e-11 ----------------------------------------------------------------------------------------------------- 13 Rf 1 -6.143793089589213e+01 -6.143793089589234e+01 2.13163e-13 3.18536e-11 2 -1.426429245381153e+02 -1.426429245381161e+02 7.67386e-13 1.89800e-10 3 -3.222176533708275e+01 -3.222176533707424e+01 8.51230e-12 8.46356e-10 * ----------------------------------------------------------------------------------------------------- 14 Rf 1 8.401018613356257e+01 8.401018613357712e+01 1.45519e-11 8.15419e-11 2 9.095357595806027e+01 9.095357595807585e+01 1.55751e-11 1.41256e-10 3 -9.893651397503163e+00 -9.893651397502136e+00 1.02673e-12 9.39764e-11 ----------------------------------------------------------------------------------------------------- 15 Rf 1 6.480870900870850e+01 6.480870900870606e+01 2.44427e-12 6.82832e-11 2 4.254437806038313e+00 4.254437806027452e+00 1.08606e-11 3.82130e-11 3 8.606409276875956e+00 8.606409276881594e+00 5.63816e-12 2.22204e-11 ----------------------------------------------------------------------------------------------------- 16 Rf 1 1.748289900804737e+02 1.748289900805281e+02 5.44276e-11 1.12465e-10 2 1.897032834590700e+02 1.897032834590817e+02 1.17666e-11 5.69003e-11 3 -3.005350245854518e+00 -3.005350245854865e+00 3.46834e-13 3.74700e-11 ----------------------------------------------------------------------------------------------------- 17 Rf 1 -4.599036167045576e+01 -4.599036167046215e+01 6.38778e-12 1.21787e-11 2 -9.385695839254014e+01 -9.385695839254727e+01 7.13385e-12 1.99520e-11 3 6.273085440216786e+01 6.273085440215574e+01 1.21290e-11 1.00555e-09 * ----------------------------------------------------------------------------------------------------- 18 Rf 1 5.242911636177934e+01 5.242911636178726e+01 7.91545e-12 1.06077e-10 2 8.463056224139176e+01 8.463056224138801e+01 3.75167e-12 9.50848e-11 3 3.967012194689817e+01 3.967012194690857e+01 1.03952e-11 1.11413e-11 ----------------------------------------------------------------------------------------------------- 19 Rf 1 -2.094623060107705e+01 -2.094623060107421e+01 2.83862e-12 7.36797e-11 2 -2.203073752819970e+01 -2.203073752819229e+01 7.41451e-12 5.41789e-12 3 3.220553271670610e+01 3.220553271671698e+01 1.08784e-11 1.15037e-11 ----------------------------------------------------------------------------------------------------- 20 Rf 1 -3.019690260045999e+00 -3.019690260046814e+00 8.14904e-13 1.83977e-11 2 6.225501581088151e+00 6.225501581086745e+00 1.40599e-12 5.55982e-11 3 -4.858926560321328e-01 -4.858926560348516e-01 2.71883e-12 6.63630e-11 ----------------------------------------------------------------------------------------------------- 21 Rf 1 3.847352721128027e+01 3.847352721127744e+01 2.83507e-12 1.41512e-10 2 -8.961518532406259e+00 -8.961518532358916e+00 4.73435e-11 7.04112e-11 3 1.104124981291739e+01 1.104124981291262e+01 4.77485e-12 2.91287e-11 ----------------------------------------------------------------------------------------------------- 22 Rf 1 2.957762177455720e+01 2.957762177459715e+01 3.99503e-11 4.37979e-11 2 -6.845722500068807e+01 -6.845722500067775e+01 1.03171e-11 6.00124e-11 3 -8.636930143567805e+01 -8.636930143566720e+01 1.08571e-11 1.06411e-10 ----------------------------------------------------------------------------------------------------- 23 Rf 1 2.463018019280495e+01 2.463018019280952e+01 4.56524e-12 3.26494e-12 2 -2.448269239605625e+01 -2.448269239608519e+01 2.89404e-11 3.88951e-11 3 6.949456807705763e+00 6.949456807707573e+00 1.81011e-12 3.51834e-11 ----------------------------------------------------------------------------------------------------- 24 Rf 1 -4.385668920386318e+01 -4.385668920387118e+01 8.00071e-12 6.41549e-11 2 3.334928644789377e+01 3.334928644787998e+01 1.37916e-11 3.26068e-11 3 2.854328892417478e+01 2.854328892420699e+01 3.22125e-11 4.28173e-11 ----------------------------------------------------------------------------------------------------- 25 Rf 1 -1.578489021899663e+01 -1.578489021899940e+01 2.76579e-12 2.51390e-11 2 -8.632649012725311e+01 -8.632649012725450e+01 1.39266e-12 2.97149e-11 3 6.317125677398329e+01 6.317125677397561e+01 7.68097e-12 2.05915e-11 ----------------------------------------------------------------------------------------------------- 26 Rf 1 -7.825980814033057e+00 -7.825980814040800e+00 7.74225e-12 1.41417e-10 2 6.292711028544964e+01 6.292711028544468e+01 4.95959e-12 2.61196e-11 3 4.727945679957010e+01 4.727945679957062e+01 5.25802e-13 5.96856e-11 ----------------------------------------------------------------------------------------------------- 27 Rf 1 9.806029868830544e+00 9.806029868833573e+00 3.02869e-12 6.35616e-11 2 -1.900903242963627e+01 -1.900903242963821e+01 1.93978e-12 7.01093e-11 3 1.586248822826831e+01 1.586248822826877e+01 4.58300e-13 2.76561e-11 ----------------------------------------------------------------------------------------------------- 28 Rf 1 -3.158409071945958e+00 -3.158409071933836e+00 1.21227e-11 1.29099e-10 2 2.689937926055749e+00 2.689937926055945e+00 1.96732e-13 2.05875e-11 3 -1.733809463104361e+00 -1.733809463104606e+00 2.45581e-13 1.49444e-10 ----------------------------------------------------------------------------------------------------- 29 Rf 1 2.640589857961729e+01 2.640589857962202e+01 4.73577e-12 2.77147e-10 2 -1.205650686294728e+01 -1.205650686294957e+01 2.29328e-12 1.82432e-11 3 6.228477477323695e+01 6.228477477323800e+01 1.05160e-12 1.76072e-10 ----------------------------------------------------------------------------------------------------- 30 Rf 1 3.594251407880956e+00 3.594251407872774e+00 8.18146e-12 2.25762e-11 2 2.134229697836922e+01 2.134229697836729e+01 1.92557e-12 1.19915e-10 3 2.557132351936981e+01 2.557132351936693e+01 2.88480e-12 6.10250e-11 ----------------------------------------------------------------------------------------------------- 31 Rf 1 1.032687739213358e+01 1.032687739213260e+01 9.87654e-13 4.61622e-11 2 8.102143836816678e+01 8.102143836816967e+01 2.88480e-12 4.42242e-11 3 6.909931456390167e+01 6.909931456387622e+01 2.54516e-11 8.10445e-11 ----------------------------------------------------------------------------------------------------- 32 Rf 1 2.237921670922220e+00 2.237921670936840e+00 1.46203e-11 7.94875e-11 2 -2.492295155151667e+00 -2.492295155167413e+00 1.57461e-11 8.72431e-11 3 -4.354158449093923e+00 -4.354158449112436e+00 1.85132e-11 7.52731e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = --------------------------------- = 6.53298e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Rg | a0 = 3.32812595367 | (Configuration in file "config-Rg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rg 1 -6.923259962206413e+01 -6.923259962205371e+01 1.04166e-11 7.29301e-11 2 -5.542376590346719e+01 -5.542376590347288e+01 5.68434e-12 1.10347e-11 3 -5.546182945088466e+01 -5.546182945087781e+01 6.84253e-12 6.86384e-12 ----------------------------------------------------------------------------------------------------- 2 Rg 1 1.772599582496043e+02 1.772599582496003e+02 3.95062e-12 3.20313e-11 2 -6.470972381327468e+01 -6.470972381327292e+01 1.76215e-12 1.78773e-11 3 -2.522707544500968e+01 -2.522707544501152e+01 1.83675e-12 8.43769e-12 ----------------------------------------------------------------------------------------------------- 3 Rg 1 5.339209245031646e+01 5.339209245030507e+01 1.13900e-11 5.29781e-11 2 -3.084444813333694e+01 -3.084444813333779e+01 8.41993e-13 1.38698e-11 3 2.618201992860659e+01 2.618201992860337e+01 3.21521e-12 1.19915e-10 ----------------------------------------------------------------------------------------------------- 4 Rg 1 -2.633984093682845e+01 -2.633984093683075e+01 2.29505e-12 2.03464e-11 2 4.254932422345384e+01 4.254932422345265e+01 1.19371e-12 1.09068e-11 3 3.702652299422662e+01 3.702652299422867e+01 2.04636e-12 2.38671e-10 * ----------------------------------------------------------------------------------------------------- 5 Rg 1 -2.922763845972413e+00 -2.922763845973887e+00 1.47393e-12 1.34528e-11 2 4.107331774031754e+00 4.107331774029937e+00 1.81632e-12 3.57137e-12 3 5.201025376437203e+00 5.201025376435035e+00 2.16804e-12 2.15916e-12 ----------------------------------------------------------------------------------------------------- 6 Rg 1 5.556496653304273e+00 5.556496653304422e+00 1.49214e-13 1.10365e-11 2 -1.100501080021273e+01 -1.100501080021247e+01 2.55795e-13 1.91580e-11 3 9.224583987974502e-01 9.224583988001509e-01 2.70073e-12 1.99266e-11 ----------------------------------------------------------------------------------------------------- 7 Rg 1 -2.233752626650985e+00 -2.233752626651395e+00 4.10338e-13 2.08473e-11 2 4.930097139324196e+00 4.930097139322561e+00 1.63514e-12 2.32729e-11 3 -3.498981549731369e+00 -3.498981549730585e+00 7.83817e-13 2.21592e-11 ----------------------------------------------------------------------------------------------------- 8 Rg 1 5.866599709922504e+01 5.866599709922668e+01 1.64135e-12 1.25482e-11 2 -1.269545451615732e+02 -1.269545451615798e+02 6.66489e-12 2.72564e-11 3 -1.611776296677722e+01 -1.611776296676973e+01 7.48557e-12 3.17684e-11 ----------------------------------------------------------------------------------------------------- 9 Rg 1 -1.270915812335840e+02 -1.270915812335728e+02 1.12408e-11 3.83835e-11 2 1.069742912042290e+02 1.069742912042221e+02 6.93490e-12 6.35225e-12 3 -4.998496742996993e+00 -4.998496742988100e+00 8.89333e-12 5.77458e-11 ----------------------------------------------------------------------------------------------------- 10 Rg 1 -2.597974458503974e+01 -2.597974458504132e+01 1.58806e-12 4.95604e-12 2 2.878076296948031e+00 2.878076296950379e+00 2.34746e-12 4.71223e-12 3 -3.600797323683337e+01 -3.600797323683357e+01 2.06057e-13 1.36779e-11 ----------------------------------------------------------------------------------------------------- 11 Rg 1 -1.649903676534982e+02 -1.649903676534997e+02 1.50635e-12 2.44142e-11 2 6.751405209621753e+01 6.751405209622722e+01 9.69180e-12 1.88720e-11 3 -6.669694397135625e+01 -6.669694397135746e+01 1.20792e-12 5.54223e-12 ----------------------------------------------------------------------------------------------------- 12 Rg 1 7.570314872503930e-01 7.570314872496684e-01 7.24643e-13 5.18874e-12 2 -3.062552473520587e+00 -3.062552473525195e+00 4.60831e-12 6.08091e-12 3 9.428390201193919e+00 9.428390201189547e+00 4.37161e-12 6.85834e-11 ----------------------------------------------------------------------------------------------------- 13 Rg 1 -1.213045454099989e+02 -1.213045454099987e+02 2.55795e-13 3.25002e-11 2 -1.325373814554132e+02 -1.325373814554018e+02 1.13687e-11 4.30873e-11 3 -6.217851936829622e+01 -6.217851936828853e+01 7.68807e-12 2.79528e-11 ----------------------------------------------------------------------------------------------------- 14 Rg 1 1.221489404922152e+02 1.221489404922232e+02 8.00071e-12 1.66466e-10 * 2 1.859835349780031e+02 1.859835349780028e+02 2.84217e-13 1.53278e-10 * 3 -8.386407713857989e+01 -8.386407713859545e+01 1.55609e-11 2.01226e-11 ----------------------------------------------------------------------------------------------------- 15 Rg 1 2.432473996978881e+01 2.432473996978937e+01 5.61329e-13 6.41336e-11 2 -5.016394594269904e+01 -5.016394594270082e+01 1.77636e-12 3.36797e-12 3 7.347635179120267e+01 7.347635179120570e+01 3.02691e-12 2.93880e-11 ----------------------------------------------------------------------------------------------------- 16 Rg 1 -1.858577807493977e+00 -1.858577807492173e+00 1.80433e-12 2.93179e-11 2 4.489157315257488e+01 4.489157315257629e+01 1.40687e-12 2.63896e-11 3 7.698180608040924e+01 7.698180608040846e+01 7.81597e-13 1.41966e-11 ----------------------------------------------------------------------------------------------------- 17 Rg 1 -3.822004170535499e+01 -3.822004170536006e+01 5.06617e-12 2.30216e-11 2 -6.051478985516495e+01 -6.051478985517085e+01 5.90461e-12 1.73749e-10 * 3 -4.841315273308484e+01 -4.841315273308381e+01 1.03029e-12 3.46120e-10 * ----------------------------------------------------------------------------------------------------- 18 Rg 1 7.454434832827081e+01 7.454434832827278e+01 1.96110e-12 4.02451e-11 2 -1.688538754048323e+02 -1.688538754048138e+02 1.84741e-11 3.33387e-11 3 -2.144201842991228e+02 -2.144201842991264e+02 3.60956e-12 5.62750e-11 ----------------------------------------------------------------------------------------------------- 19 Rg 1 1.086583606678315e+01 1.086583606678380e+01 6.44818e-13 5.46585e-12 2 1.479725181174572e+00 1.479725181176061e+00 1.48881e-12 2.29616e-12 3 6.160859859745854e+01 6.160859859745794e+01 5.96856e-13 1.10546e-10 ----------------------------------------------------------------------------------------------------- 20 Rg 1 -1.205420259422720e+02 -1.205420259422818e+02 9.80549e-12 7.16511e-11 2 -2.125347314515587e+01 -2.125347314514750e+01 8.36664e-12 2.39098e-12 3 1.143041305801610e+02 1.143041305801529e+02 8.08598e-12 2.80664e-11 ----------------------------------------------------------------------------------------------------- 21 Rg 1 1.902124045129863e+01 1.902124045129748e+01 1.14397e-12 8.51230e-12 2 1.260850045398246e+00 1.260850045399785e+00 1.53921e-12 5.96325e-11 3 -3.021601930976914e+01 -3.021601930977404e+01 4.89919e-12 2.10463e-11 ----------------------------------------------------------------------------------------------------- 22 Rg 1 2.937593747319659e+01 2.937593747319625e+01 3.37508e-13 3.67137e-11 2 -2.095816129693360e+01 -2.095816129693358e+01 1.42109e-14 2.23856e-11 3 -5.394351482029803e+01 -5.394351482030109e+01 3.06244e-12 1.81402e-11 ----------------------------------------------------------------------------------------------------- 23 Rg 1 -2.314756516617893e+00 -2.314756516618349e+00 4.56968e-13 5.93969e-12 2 1.532915716562440e+00 1.532915716559334e+00 3.10618e-12 4.28779e-11 3 -2.172190165807247e+00 -2.172190165804226e+00 3.02025e-12 6.22746e-12 ----------------------------------------------------------------------------------------------------- 24 Rg 1 -5.782113035336001e+01 -5.782113035336201e+01 1.99663e-12 1.37277e-11 2 -6.802260256302870e+01 -6.802260256302432e+01 4.37694e-12 2.62048e-11 3 3.642125061221674e+01 3.642125061219561e+01 2.11244e-11 1.96323e-11 ----------------------------------------------------------------------------------------------------- 25 Rg 1 -8.763157474182417e+01 -8.763157474182152e+01 2.64322e-12 2.06910e-11 2 -2.851688152233342e+01 -2.851688152233918e+01 5.75895e-12 7.49303e-11 3 -9.448027084615553e+01 -9.448027084617434e+01 1.88010e-11 9.86233e-12 ----------------------------------------------------------------------------------------------------- 26 Rg 1 1.083686767920165e+02 1.083686767920150e+02 1.53477e-12 5.63318e-11 2 3.345113542359618e+01 3.345113542359931e+01 3.12639e-12 3.48166e-11 3 -9.330118245015572e+01 -9.330118245015375e+01 1.97531e-12 7.82592e-11 ----------------------------------------------------------------------------------------------------- 27 Rg 1 7.322978869476366e+01 7.322978869476523e+01 1.57740e-12 4.27747e-12 2 1.942768451919990e+02 1.942768451920688e+02 6.98037e-11 5.01075e-11 3 1.939741662036503e+02 1.939741662036572e+02 6.87805e-12 2.12026e-10 * ----------------------------------------------------------------------------------------------------- 28 Rg 1 -7.416315927697168e+01 -7.416315927697219e+01 5.11591e-13 3.61666e-11 2 3.779084624988898e+01 3.779084624988570e+01 3.27560e-12 4.21210e-11 3 1.130073298522976e+02 1.130073298522785e+02 1.90994e-11 9.79128e-12 ----------------------------------------------------------------------------------------------------- 29 Rg 1 1.178209495368225e+02 1.178209495368290e+02 6.48015e-12 3.72324e-12 2 4.983428599807235e+01 4.983428599807262e+01 2.70006e-13 2.08615e-11 3 1.354483386151447e+02 1.354483386151223e+02 2.23963e-11 2.50679e-11 ----------------------------------------------------------------------------------------------------- 30 Rg 1 4.931786929006877e+00 4.931786929007123e+00 2.46025e-13 1.71703e-11 2 3.211789959734579e+01 3.211789959734520e+01 5.89750e-13 4.09841e-11 3 -3.807708511807644e+01 -3.807708511808213e+01 5.69145e-12 1.08571e-11 ----------------------------------------------------------------------------------------------------- 31 Rg 1 4.810764847483306e+01 4.810764847483506e+01 2.00373e-12 1.23634e-10 2 2.730208945827956e+01 2.730208945827884e+01 7.17648e-13 2.13873e-11 3 4.115015754690020e+01 4.115015754688363e+01 1.65628e-11 9.04237e-11 ----------------------------------------------------------------------------------------------------- 32 Rg 1 -5.725006891164719e+00 -5.725006891165862e+00 1.14220e-12 2.77680e-11 2 3.946283743846989e+00 3.946283743848253e+00 1.26432e-12 1.50591e-12 3 3.942712834232616e+00 3.942712834234813e+00 2.19735e-12 2.36886e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.92775e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Rh | a0 = 3.90573978424 | (Configuration in file "config-Rh.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rh 1 -1.391010652795215e-01 -1.391010652805047e-01 9.83214e-13 1.88327e-11 2 -4.138325799130501e+01 -4.138325799130171e+01 3.29692e-12 8.72546e-12 3 -4.726920090650864e+01 -4.726920090651895e+01 1.03100e-11 5.35891e-11 ----------------------------------------------------------------------------------------------------- 2 Rh 1 3.806417345902798e+01 3.806417345902537e+01 2.61480e-12 4.00107e-11 2 -3.421311606755977e+01 -3.421311606755211e+01 7.65255e-12 2.70646e-11 3 -3.368297388849435e+01 -3.368297388849418e+01 1.70530e-13 9.12337e-12 ----------------------------------------------------------------------------------------------------- 3 Rh 1 2.775439084131253e+01 2.775439084132170e+01 9.16600e-12 2.21867e-11 2 -1.186812737732126e+01 -1.186812737732464e+01 3.38041e-12 1.25375e-11 3 5.038673027846485e+00 5.038673027837440e+00 9.04521e-12 6.17195e-12 ----------------------------------------------------------------------------------------------------- 4 Rh 1 -3.129937163069726e+01 -3.129937163069910e+01 1.84386e-12 9.68470e-12 2 5.494476720094914e+01 5.494476720094573e+01 3.41061e-12 2.53806e-11 3 6.311000801544622e+01 6.311000801544287e+01 3.34666e-12 5.32765e-11 ----------------------------------------------------------------------------------------------------- 5 Rh 1 -8.692227819668835e+00 -8.692227819668211e+00 6.23501e-13 8.44480e-12 2 3.249889919474898e+00 3.249889919475378e+00 4.79172e-13 2.41807e-11 3 -1.634945208649686e+00 -1.634945208638990e+00 1.06952e-11 1.35312e-11 ----------------------------------------------------------------------------------------------------- 6 Rh 1 3.772275189520779e+01 3.772275189520830e+01 5.18696e-13 4.15028e-11 2 -7.607120211788167e+01 -7.607120211789487e+01 1.32019e-11 2.66240e-10 * 3 -1.135505197026583e+02 -1.135505197026602e+02 1.84741e-12 3.63798e-11 ----------------------------------------------------------------------------------------------------- 7 Rh 1 3.781535831206331e+01 3.781535831206052e+01 2.79243e-12 3.91864e-11 2 -4.001995153115143e+01 -4.001995153114879e+01 2.63611e-12 1.05160e-11 3 -5.601196971596414e+01 -5.601196971596264e+01 1.49925e-12 2.27587e-11 ----------------------------------------------------------------------------------------------------- 8 Rh 1 -2.082180952054785e+02 -2.082180952054680e+02 1.05160e-11 1.24402e-10 2 -9.777863818897974e+01 -9.777863818898368e+01 3.93641e-12 8.81926e-11 3 -7.444231179054135e+01 -7.444231179053328e+01 8.07177e-12 1.87441e-11 ----------------------------------------------------------------------------------------------------- 9 Rh 1 -5.707041853215954e+01 -5.707041853216013e+01 5.82645e-13 2.67519e-11 2 -5.072139353749083e+01 -5.072139353748936e+01 1.47082e-12 1.67830e-11 3 -5.914136289170485e+01 -5.914136289170138e+01 3.46745e-12 3.62661e-10 * ----------------------------------------------------------------------------------------------------- 10 Rh 1 4.102118292018804e+01 4.102118292018862e+01 5.82645e-13 7.76055e-11 2 6.718389251702436e+01 6.718389251701565e+01 8.71125e-12 3.24576e-11 3 -6.798517188110453e+01 -6.798517188110797e+01 3.43903e-12 8.88178e-12 ----------------------------------------------------------------------------------------------------- 11 Rh 1 3.742898582242402e+01 3.742898582243485e+01 1.08216e-11 1.12479e-11 2 -3.347336999742562e+01 -3.347336999742584e+01 2.20268e-13 2.48832e-11 3 9.043026205079127e+01 9.043026205078999e+01 1.27898e-12 3.20739e-11 ----------------------------------------------------------------------------------------------------- 12 Rh 1 -5.735141926680430e+01 -5.735141926680078e+01 3.51719e-12 4.03659e-11 2 6.564487207540120e+01 6.564487207540010e+01 1.09424e-12 2.69722e-11 3 7.783591518799608e+01 7.783591518800337e+01 7.29017e-12 4.14246e-11 ----------------------------------------------------------------------------------------------------- 13 Rh 1 -1.600929900798661e+01 -1.600929900799014e+01 3.53495e-12 2.80277e-10 * 2 -8.386756037750911e+01 -8.386756037752193e+01 1.28182e-11 3.60103e-11 3 -7.493234208478179e+01 -7.493234208477936e+01 2.43006e-12 1.41398e-11 ----------------------------------------------------------------------------------------------------- 14 Rh 1 2.438638360240125e+02 2.438638360240794e+02 6.69615e-11 8.10587e-11 2 3.994139958466596e+01 3.994139958465913e+01 6.82832e-12 1.02496e-10 3 -2.686031993643019e+02 -2.686031993643023e+02 4.54747e-13 7.66818e-11 ----------------------------------------------------------------------------------------------------- 15 Rh 1 1.096330302458305e+02 1.096330302458316e+02 1.19371e-12 5.83924e-11 2 1.584331806906137e+02 1.584331806906398e+02 2.60343e-11 6.02824e-11 3 7.789303923535365e+01 7.789303923534329e+01 1.03597e-11 1.18547e-10 ----------------------------------------------------------------------------------------------------- 16 Rh 1 -2.396968273146870e+02 -2.396968273146470e+02 3.99609e-11 5.19833e-11 2 3.798507282743335e+01 3.798507282744351e+01 1.01608e-11 1.67311e-10 * 3 3.171901551179610e+02 3.171901551179670e+02 6.02540e-12 3.71756e-11 ----------------------------------------------------------------------------------------------------- 17 Rh 1 -4.574485572976299e+01 -4.574485572976450e+01 1.50635e-12 2.03357e-11 2 -6.449426688492057e+00 -6.449426688500100e+00 8.04334e-12 3.57234e-11 3 -4.428296761662151e+01 -4.428296761661984e+01 1.67688e-12 3.90656e-11 ----------------------------------------------------------------------------------------------------- 18 Rh 1 2.106667301435342e+02 2.106667301435160e+02 1.81331e-11 5.19549e-11 2 -9.613975843077635e+01 -9.613975843076977e+01 6.57963e-12 2.52953e-11 3 -2.248526804507783e+02 -2.248526804507480e+02 3.02975e-11 6.77574e-11 ----------------------------------------------------------------------------------------------------- 19 Rh 1 5.466274591541227e+01 5.466274591541136e+01 9.02389e-13 6.64713e-11 2 -1.702890069154972e+01 -1.702890069154866e+01 1.05516e-12 1.62963e-11 3 4.072376282865456e+01 4.072376282865216e+01 2.40163e-12 4.64482e-11 ----------------------------------------------------------------------------------------------------- 20 Rh 1 -1.836796763987877e+02 -1.836796763987996e+02 1.19655e-11 1.00329e-11 2 -5.706027830088269e+01 -5.706027830088883e+01 6.13909e-12 7.83871e-11 3 2.161778288481597e+02 2.161778288482030e+02 4.33147e-11 1.98497e-10 * ----------------------------------------------------------------------------------------------------- 21 Rh 1 -6.959983638769963e+01 -6.959983638769891e+01 7.10543e-13 3.73319e-11 2 -3.500690903402821e+01 -3.500690903402732e+01 8.95284e-13 9.59943e-12 3 3.017011823978860e+01 3.017011823978652e+01 2.07834e-12 4.94431e-11 ----------------------------------------------------------------------------------------------------- 22 Rh 1 1.210561670831229e+02 1.210561670831346e+02 1.16529e-11 1.82951e-10 * 2 5.388042756231375e+01 5.388042756231657e+01 2.82085e-12 4.30731e-11 3 1.261869812200515e+02 1.261869812200690e+02 1.75362e-11 4.02025e-11 ----------------------------------------------------------------------------------------------------- 23 Rh 1 5.653657988241827e+00 5.653657988246608e+00 4.78106e-12 8.88001e-12 2 -5.634393037546793e+00 -5.634393037545139e+00 1.65379e-12 3.39222e-11 3 -6.388468535857859e-01 -6.388468535830938e-01 2.69207e-12 9.62685e-12 ----------------------------------------------------------------------------------------------------- 24 Rh 1 -7.602852008593384e+00 -7.602852008599075e+00 5.69056e-12 1.31344e-11 2 1.257175511727482e+01 1.257175511727727e+01 2.44960e-12 3.68576e-11 3 -3.279569561553530e+00 -3.279569561556848e+00 3.31779e-12 9.69003e-13 ----------------------------------------------------------------------------------------------------- 25 Rh 1 -6.962967743276631e+01 -6.962967743276782e+01 1.50635e-12 4.47926e-11 2 7.196988627679760e+01 7.196988627679912e+01 1.52056e-12 2.12879e-11 3 -9.496981874169364e+01 -9.496981874167341e+01 2.02363e-11 9.55396e-11 ----------------------------------------------------------------------------------------------------- 26 Rh 1 -3.149832763813654e+01 -3.149832763813718e+01 6.46594e-13 7.42517e-12 2 3.035010998677343e+00 3.035010998680542e+00 3.19922e-12 2.53886e-12 3 -4.138483890209750e+01 -4.138483890210251e+01 5.00933e-12 6.31886e-11 ----------------------------------------------------------------------------------------------------- 27 Rh 1 4.129313379038411e+01 4.129313379038815e+01 4.04299e-12 5.89608e-11 2 5.154087540670146e+01 5.154087540669126e+01 1.01963e-11 2.36682e-11 3 6.570699756977199e+01 6.570699756977768e+01 5.69855e-12 3.10934e-11 ----------------------------------------------------------------------------------------------------- 28 Rh 1 -8.107020396309641e+00 -8.107020396309458e+00 1.82965e-13 1.69891e-11 2 3.272006642351363e+01 3.272006642351220e+01 1.42819e-12 1.44524e-11 3 2.853295721681424e+01 2.853295721681139e+01 2.84217e-12 2.61018e-11 ----------------------------------------------------------------------------------------------------- 29 Rh 1 -8.849865327617113e+00 -8.849865327617920e+00 8.06466e-13 4.80807e-11 2 3.339571708089054e+01 3.339571708088878e+01 1.76215e-12 1.94262e-11 3 3.092673905968114e+01 3.092673905967763e+01 3.51719e-12 6.10711e-12 ----------------------------------------------------------------------------------------------------- 30 Rh 1 3.659068366152331e+00 3.659068366154403e+00 2.07256e-12 4.18865e-12 2 1.460870126485842e+00 1.460870126487993e+00 2.15095e-12 1.26310e-11 3 4.611720681890882e+00 4.611720681890162e+00 7.19425e-13 2.39702e-11 ----------------------------------------------------------------------------------------------------- 31 Rh 1 -1.686093049258830e+00 -1.686093049264855e+00 6.02518e-12 1.25249e-11 2 -4.647391394222183e+00 -4.647391394218967e+00 3.21609e-12 2.89182e-11 3 2.588639915929354e+00 2.588639915927887e+00 1.46683e-12 1.00973e-11 ----------------------------------------------------------------------------------------------------- 32 Rh 1 3.457975140477942e+01 3.457975140477125e+01 8.16414e-12 1.32303e-11 2 3.405990955904768e+00 3.405990955903900e+00 8.67750e-13 1.80269e-11 3 2.953892134490309e+01 2.953892134489644e+01 6.65423e-12 2.64709e-10 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = --------------------------------- = 7.06834e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Rn | a0 = 4.12579154968 | (Configuration in file "config-Rn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rn 1 -7.247671053226810e-02 -7.247671053229031e-02 2.22045e-14 2.22586e-13 2 8.288450549759798e-03 8.288450549745110e-03 1.46879e-14 3.88172e-13 3 -1.158067647329773e-01 -1.158067647330908e-01 1.13451e-13 3.67123e-13 ----------------------------------------------------------------------------------------------------- 2 Rn 1 -2.848395206534020e-01 -2.848395206533346e-01 6.73905e-14 1.13465e-13 2 -1.887649090646761e-01 -1.887649090647254e-01 4.92939e-14 3.01731e-13 3 8.856813886773634e-03 8.856813886873489e-03 9.98559e-14 2.63470e-13 ----------------------------------------------------------------------------------------------------- 3 Rn 1 1.759749885595025e-01 1.759749885596797e-01 1.77192e-13 9.31866e-13 2 4.622617588329633e-02 4.622617588333960e-02 4.32640e-14 1.53343e-13 3 6.606276479947336e-02 6.606276479948715e-02 1.37945e-14 2.45054e-13 ----------------------------------------------------------------------------------------------------- 4 Rn 1 5.827423772580118e-02 5.827423772582720e-02 2.60278e-14 4.45415e-13 2 3.618285956924352e-02 3.618285956926105e-02 1.75346e-14 1.58547e-13 3 2.521707137627029e-02 2.521707137627862e-02 8.33014e-15 6.06921e-13 ----------------------------------------------------------------------------------------------------- 5 Rn 1 -1.301803379168710e-01 -1.301803379169446e-01 7.35523e-14 2.10720e-13 2 -7.077679156235894e-02 -7.077679156238162e-02 2.26763e-14 1.00646e-12 3 -1.906109295676761e-01 -1.906109295675489e-01 1.27176e-13 3.68094e-13 ----------------------------------------------------------------------------------------------------- 6 Rn 1 2.536274860290421e-01 2.536274860290160e-01 2.60902e-14 2.38920e-13 2 -2.110921825469273e-01 -2.110921825468880e-01 3.92741e-14 1.52822e-13 3 -4.188860277592821e-02 -4.188860277593952e-02 1.13173e-14 4.44034e-13 ----------------------------------------------------------------------------------------------------- 7 Rn 1 2.295482149938184e-01 2.295482149937981e-01 2.03726e-14 1.50158e-13 2 -1.625601638263199e-01 -1.625601638260433e-01 2.76584e-13 2.43694e-13 3 1.130558670794345e-01 1.130558670794448e-01 1.02973e-14 2.88686e-13 ----------------------------------------------------------------------------------------------------- 8 Rn 1 -2.850442237088650e-01 -2.850442237087489e-01 1.16018e-13 2.76779e-13 2 2.625018994786215e-01 2.625018994786045e-01 1.69864e-14 2.33313e-13 3 -3.067594109541764e-02 -3.067594109537211e-02 4.55330e-14 1.66332e-13 ----------------------------------------------------------------------------------------------------- 9 Rn 1 -1.068353528439297e-01 -1.068353528439631e-01 3.34316e-14 4.59535e-13 2 -2.629730751795530e-01 -2.629730751795137e-01 3.93019e-14 2.18048e-13 3 -1.070590232015641e-01 -1.070590232014916e-01 7.24837e-14 1.27413e-12 ----------------------------------------------------------------------------------------------------- 10 Rn 1 1.852174489400499e-01 1.852174489401186e-01 6.86395e-14 8.10102e-13 2 2.078319048530417e-01 2.078319048529918e-01 4.99045e-14 4.92273e-13 3 -1.134574091928894e-01 -1.134574091929711e-01 8.16569e-14 9.32671e-13 ----------------------------------------------------------------------------------------------------- 11 Rn 1 -7.410780607101646e-01 -7.410780607100773e-01 8.72635e-14 6.85674e-13 2 -5.027641812878528e-01 -5.027641812877700e-01 8.28226e-14 7.94143e-13 3 2.193417157689569e-01 2.193417157688991e-01 5.78426e-14 5.77732e-13 ----------------------------------------------------------------------------------------------------- 12 Rn 1 -4.503342568192988e-02 -4.503342568168188e-02 2.48003e-13 1.95427e-13 2 9.850934931246726e-02 9.850934931242555e-02 4.17028e-14 4.41064e-13 3 1.780006563642658e-01 1.780006563642211e-01 4.46587e-14 8.26755e-13 ----------------------------------------------------------------------------------------------------- 13 Rn 1 1.355963791494846e-01 1.355963791494122e-01 7.23588e-14 3.83693e-13 2 3.389355190178883e-01 3.389355190178004e-01 8.79297e-14 3.54383e-13 3 -2.363039091261367e-01 -2.363039091259490e-01 1.87766e-13 5.50587e-13 ----------------------------------------------------------------------------------------------------- 14 Rn 1 4.259936921694662e-02 4.259936921688566e-02 6.09582e-14 7.76879e-14 2 6.671932116336701e-02 6.671932116327386e-02 9.31477e-14 1.26982e-13 3 -8.547120384492964e-02 -8.547120384483226e-02 9.73804e-14 7.74117e-13 ----------------------------------------------------------------------------------------------------- 15 Rn 1 9.735957094174892e-02 9.735957094174638e-02 2.53964e-15 6.49591e-13 2 -1.313408295656033e-01 -1.313408295656232e-01 1.99285e-14 8.08520e-14 3 1.143334343281669e-01 1.143334343281522e-01 1.47105e-14 5.55722e-13 ----------------------------------------------------------------------------------------------------- 16 Rn 1 3.029649891871752e-01 3.029649891870770e-01 9.81437e-14 2.93321e-13 2 5.514456059615814e-01 5.514456059615264e-01 5.50671e-14 1.21303e-12 3 7.002979112880796e-02 7.002979112892040e-02 1.12438e-13 6.65967e-13 ----------------------------------------------------------------------------------------------------- 17 Rn 1 -2.030946500236837e-01 -2.030946500236653e-01 1.84297e-14 8.26395e-13 2 -4.501395500505775e-02 -4.501395500518519e-02 1.27433e-13 1.20912e-12 3 -1.043353551111429e-01 -1.043353551112074e-01 6.44484e-14 8.05869e-13 ----------------------------------------------------------------------------------------------------- 18 Rn 1 4.289656656487441e-01 4.289656656488755e-01 1.31450e-13 1.31184e-12 2 -4.008480926461134e-01 -4.008480926460239e-01 8.94840e-14 6.88671e-13 3 -1.763866970956777e-01 -1.763866970955494e-01 1.28314e-13 1.45822e-12 ----------------------------------------------------------------------------------------------------- 19 Rn 1 -2.142012375423281e-01 -2.142012375423379e-01 9.85323e-15 3.75311e-13 2 -5.068862806932176e-02 -5.068862806933577e-02 1.40096e-14 7.15462e-13 3 4.512038414368078e-01 4.512038414365848e-01 2.23044e-13 1.34970e-12 ----------------------------------------------------------------------------------------------------- 20 Rn 1 -1.577884910549080e-01 -1.577884910548741e-01 3.38618e-14 1.08286e-12 2 -4.007274039576668e-01 -4.007274039576854e-01 1.86517e-14 1.43385e-13 3 5.737955272272377e-01 5.737955272273593e-01 1.21569e-13 8.42992e-13 ----------------------------------------------------------------------------------------------------- 21 Rn 1 2.874440402551686e-01 2.874440402550936e-01 7.49956e-14 1.61193e-12 2 -2.516585913725138e-01 -2.516585913724687e-01 4.51861e-14 2.98656e-12 * 3 -5.510504935692766e-01 -5.510504935695131e-01 2.36478e-13 6.44040e-13 ----------------------------------------------------------------------------------------------------- 22 Rn 1 1.290871609188117e-01 1.290871609185586e-01 2.53048e-13 8.76493e-13 2 7.940228728702567e-02 7.940228728714850e-02 1.22832e-13 3.55369e-13 3 1.171019426768043e-01 1.171019426768215e-01 1.72362e-14 5.96453e-13 ----------------------------------------------------------------------------------------------------- 23 Rn 1 1.894754614138899e-01 1.894754614139121e-01 2.22045e-14 1.24764e-12 2 -2.130910387638787e-01 -2.130910387637632e-01 1.15491e-13 1.02562e-12 3 -1.212401024203079e-02 -1.212401024206728e-02 3.64986e-14 5.40800e-13 ----------------------------------------------------------------------------------------------------- 24 Rn 1 -2.188923799399154e-01 -2.188923799398825e-01 3.28626e-14 1.98175e-13 2 4.591042051918859e-01 4.591042051919135e-01 2.75890e-14 6.76792e-13 3 2.631108610310434e-01 2.631108610312536e-01 2.10221e-13 4.04454e-13 ----------------------------------------------------------------------------------------------------- 25 Rn 1 -3.568463503432667e-01 -3.568463503431722e-01 9.44800e-14 7.08766e-13 2 7.059639076173868e-01 7.059639076172761e-01 1.10689e-13 1.28120e-12 3 -5.065097016374411e-01 -5.065097016373514e-01 8.97060e-14 5.70544e-13 ----------------------------------------------------------------------------------------------------- 26 Rn 1 2.083182974406878e-01 2.083182974407123e-01 2.44804e-14 1.16582e-12 2 1.357360436442725e-01 1.357360436441589e-01 1.13548e-13 1.01083e-12 3 -1.953170543115233e-01 -1.953170543114943e-01 2.89768e-14 1.06454e-12 ----------------------------------------------------------------------------------------------------- 27 Rn 1 1.669080868151979e-01 1.669080868152146e-01 1.66533e-14 2.37682e-12 2 -2.242203964087152e-01 -2.242203964081786e-01 5.36599e-13 5.14624e-12 * 3 9.072164181107463e-02 9.072164181111020e-02 3.55688e-14 4.03011e-13 ----------------------------------------------------------------------------------------------------- 28 Rn 1 -2.689714272330820e-01 -2.689714272330650e-01 1.70419e-14 7.03215e-13 2 1.411398357791953e-01 1.411398357791003e-01 9.49796e-14 1.14744e-12 3 1.466515616542671e-01 1.466515616544525e-01 1.85324e-13 1.30720e-12 ----------------------------------------------------------------------------------------------------- 29 Rn 1 2.001298215430080e-01 2.001298215429844e-01 2.36755e-14 3.44502e-13 2 -5.487492434294323e-03 -5.487492434284965e-03 9.35797e-15 4.22223e-14 3 6.567795508190648e-02 6.567795508210594e-02 1.99465e-13 5.16628e-13 ----------------------------------------------------------------------------------------------------- 30 Rn 1 1.736927705592549e-01 1.736927705592117e-01 4.31322e-14 1.10240e-12 2 2.364508206175559e-01 2.364508206176473e-01 9.14269e-14 8.88734e-13 3 -4.465017272442227e-01 -4.465017272445304e-01 3.07643e-13 4.89553e-13 ----------------------------------------------------------------------------------------------------- 31 Rn 1 1.583838163166135e-01 1.583838163165936e-01 1.99007e-14 3.23269e-13 2 -4.655401412852637e-01 -4.655401412850527e-01 2.10942e-13 7.76323e-13 3 2.580951841077501e-01 2.580951841077557e-01 5.60663e-15 6.57419e-13 ----------------------------------------------------------------------------------------------------- 32 Rn 1 -3.382856374703317e-01 -3.382856374701251e-01 2.06613e-13 3.58547e-13 2 2.131096870495279e-01 2.131096870495955e-01 6.76403e-14 4.94188e-13 3 1.522421929897937e-01 1.522421929896257e-01 1.68004e-13 2.28151e-13 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 2, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.12745e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ru | a0 = 4.01575756073 | (Configuration in file "config-Ru.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ru 1 -1.683298001013210e+01 -1.683298001012443e+01 7.67031e-12 4.02203e-11 2 -1.690981347115250e+01 -1.690981347115683e+01 4.33431e-12 7.46638e-11 3 -1.824942077170864e+00 -1.824942077173245e+00 2.38121e-12 2.52365e-11 ----------------------------------------------------------------------------------------------------- 2 Ru 1 2.470572071105410e+01 2.470572071105717e+01 3.07665e-12 3.79465e-11 2 1.887817697355221e+01 1.887817697355113e+01 1.07647e-12 7.45501e-11 3 -6.176790553209020e+00 -6.176790553200332e+00 8.68816e-12 1.08198e-11 ----------------------------------------------------------------------------------------------------- 3 Ru 1 -1.108042355169848e+01 -1.108042355169934e+01 8.61533e-13 2.75815e-11 2 -2.144403418517196e+00 -2.144403418512037e+00 5.15898e-12 4.01013e-12 3 2.347934815405009e+01 2.347934815407108e+01 2.09930e-11 4.80505e-11 ----------------------------------------------------------------------------------------------------- 4 Ru 1 -6.579542532228140e+00 -6.579542532225200e+00 2.93987e-12 2.20606e-11 2 2.614487740755706e+01 2.614487740755110e+01 5.96856e-12 4.78799e-11 3 -2.788356171805216e+01 -2.788356171805185e+01 3.12639e-13 1.03270e-10 ----------------------------------------------------------------------------------------------------- 5 Ru 1 2.114052867660181e+01 2.114052867660407e+01 2.25953e-12 3.60245e-12 2 4.092986520461604e-01 4.092986520445771e-01 1.58329e-12 2.45564e-11 3 -1.439501468434707e+01 -1.439501468434006e+01 7.00595e-12 1.43826e-10 ----------------------------------------------------------------------------------------------------- 6 Ru 1 7.540588276957160e+00 7.540588276956879e+00 2.80664e-13 6.22729e-11 2 -1.360144112672276e+01 -1.360144112671168e+01 1.10845e-11 2.76579e-11 3 -1.930510486586243e+00 -1.930510486599057e+00 1.28144e-11 9.27733e-11 ----------------------------------------------------------------------------------------------------- 7 Ru 1 -1.481416745825386e+00 -1.481416745825156e+00 2.29594e-13 9.15357e-12 2 -4.118019799094532e+01 -4.118019799094550e+01 1.84741e-13 8.86260e-11 3 -3.851513157880013e+01 -3.851513157879536e+01 4.76774e-12 2.20481e-11 ----------------------------------------------------------------------------------------------------- 8 Ru 1 -3.193376127646942e+01 -3.193376127646590e+01 3.52074e-12 2.18208e-11 2 -2.169998126982366e+01 -2.169998126983723e+01 1.35749e-11 1.87264e-11 3 -3.287281849132248e+01 -3.287281849130654e+01 1.59375e-11 2.42579e-11 ----------------------------------------------------------------------------------------------------- 9 Ru 1 -1.244333193954278e+01 -1.244333193955246e+01 9.68470e-12 7.67990e-11 2 -3.971836000955982e+00 -3.971836000931903e+00 2.40790e-11 1.88236e-11 3 -1.350011902893506e+01 -1.350011902893473e+01 3.30402e-13 5.29354e-12 ----------------------------------------------------------------------------------------------------- 10 Ru 1 7.698058489971977e+00 7.698058489970422e+00 1.55520e-12 1.87255e-11 2 4.515423977596244e+01 4.515423977593653e+01 2.59064e-11 6.95195e-11 3 -4.057624707718180e+01 -4.057624707718085e+01 9.52127e-13 1.76215e-12 ----------------------------------------------------------------------------------------------------- 11 Ru 1 1.292698111187135e+01 1.292698111186554e+01 5.81046e-12 5.68523e-11 2 -4.868490462953483e+01 -4.868490462954317e+01 8.34177e-12 4.93543e-11 3 5.657179941187724e+01 5.657179941187810e+01 8.66862e-13 5.62252e-11 ----------------------------------------------------------------------------------------------------- 12 Ru 1 -4.976430513825143e+00 -4.976430513822901e+00 2.24176e-12 7.50084e-11 2 6.511104227818935e+00 6.511104227819489e+00 5.54223e-13 7.31841e-11 3 1.000238637651557e+01 1.000238637651201e+01 3.55449e-12 2.50022e-11 ----------------------------------------------------------------------------------------------------- 13 Ru 1 -2.769328563703365e+01 -2.769328563705232e+01 1.86660e-11 5.12230e-11 2 -1.116408822132233e+01 -1.116408822132119e+01 1.14397e-12 1.00069e-10 3 2.991179681166103e+00 2.991179681166012e+00 9.10383e-14 1.81646e-11 ----------------------------------------------------------------------------------------------------- 14 Ru 1 1.977667257995369e+01 1.977667257994449e+01 9.20508e-12 3.18572e-11 2 1.436356962039480e+01 1.436356962039164e+01 3.16547e-12 1.22817e-11 3 -9.710350738331118e-01 -9.710350738383666e-01 5.25480e-12 4.94971e-11 ----------------------------------------------------------------------------------------------------- 15 Ru 1 4.139106846715109e+01 4.139106846715409e+01 2.99849e-12 9.12834e-11 2 2.340405822300803e+01 2.340405822299406e+01 1.39657e-11 3.55922e-10 * 3 -4.805092165895003e+01 -4.805092165895742e+01 7.38964e-12 3.95843e-11 ----------------------------------------------------------------------------------------------------- 16 Ru 1 -1.725641162921488e+01 -1.725641162921246e+01 2.41940e-12 3.48095e-11 2 -2.469706016356404e+00 -2.469706016360631e+00 4.22729e-12 4.18865e-12 3 -5.347345651098734e+00 -5.347345651083570e+00 1.51639e-11 2.75975e-11 ----------------------------------------------------------------------------------------------------- 17 Ru 1 -4.951804849606972e+00 -4.951804849608603e+00 1.63070e-12 4.08260e-11 2 -2.981929038440945e+01 -2.981929038443673e+01 2.72813e-11 2.97931e-11 3 2.439029704794133e+01 2.439029704790924e+01 3.20846e-11 2.12708e-10 ----------------------------------------------------------------------------------------------------- 18 Ru 1 1.870472791538140e+00 1.870472791550072e+00 1.19322e-11 5.87079e-11 2 1.792375457864827e+01 1.792375457863443e+01 1.38449e-11 5.37561e-11 3 -2.971882768635812e+01 -2.971882768635715e+01 9.69891e-13 5.43885e-11 ----------------------------------------------------------------------------------------------------- 19 Ru 1 -2.792381492392315e+01 -2.792381492391887e+01 4.27391e-12 4.02949e-11 2 -3.417057505104844e+01 -3.417057505105016e+01 1.71951e-12 7.48202e-11 3 2.430253855456058e+01 2.430253855455493e+01 5.65592e-12 6.49791e-11 ----------------------------------------------------------------------------------------------------- 20 Ru 1 -3.408909729315710e+00 -3.408909729316103e+00 3.93019e-13 4.10805e-11 2 -1.682404822501915e+01 -1.682404822502205e+01 2.89191e-12 1.04166e-11 3 1.646727950098656e+01 1.646727950098897e+01 2.41229e-12 6.14726e-11 ----------------------------------------------------------------------------------------------------- 21 Ru 1 -1.651455136547348e+01 -1.651455136544817e+01 2.53060e-11 5.74083e-11 2 -1.897212620842158e+01 -1.897212620841892e+01 2.65743e-12 9.51630e-11 3 -2.977133089645157e+01 -2.977133089645093e+01 6.39488e-13 6.45670e-11 ----------------------------------------------------------------------------------------------------- 22 Ru 1 2.135658344410867e+01 2.135658344412388e+01 1.52127e-11 9.67155e-11 2 3.237929608422860e+01 3.237929608421744e+01 1.11555e-11 3.24292e-11 3 4.407746484582408e+01 4.407746484579768e+01 2.64038e-11 1.71809e-11 ----------------------------------------------------------------------------------------------------- 23 Ru 1 1.831202442386906e+01 1.831202442386564e+01 3.42482e-12 2.57252e-11 2 -9.570385637492524e+00 -9.570385637480713e+00 1.18110e-11 6.73346e-11 3 2.652696774095708e+01 2.652696774097053e+01 1.34506e-11 5.53975e-11 ----------------------------------------------------------------------------------------------------- 24 Ru 1 4.529518584533351e+01 4.529518584534571e+01 1.22000e-11 5.23670e-11 2 1.750692156402326e+01 1.750692156402618e+01 2.91678e-12 1.43221e-10 3 1.860895607001616e+01 1.860895607001907e+01 2.90967e-12 4.35030e-11 ----------------------------------------------------------------------------------------------------- 25 Ru 1 1.586283771023552e+00 1.586283771015009e+00 8.54317e-12 1.63987e-11 2 1.930567456685139e+01 1.930567456684367e+01 7.72005e-12 5.63141e-11 3 -1.925133772159916e+01 -1.925133772160327e+01 4.10338e-12 1.21503e-11 ----------------------------------------------------------------------------------------------------- 26 Ru 1 -2.216161167712957e+00 -2.216161167712033e+00 9.24150e-13 1.09685e-10 2 -1.809214212027801e+00 -1.809214212031355e+00 3.55493e-12 6.56226e-11 3 -1.120475826185211e+01 -1.120475826186236e+01 1.02478e-11 9.86944e-11 ----------------------------------------------------------------------------------------------------- 27 Ru 1 -1.027534154949846e+01 -1.027534154944878e+01 4.96794e-11 1.53648e-10 2 2.376402647514897e+01 2.376402647515305e+01 4.08562e-12 8.63061e-11 3 8.169630874771931e+00 8.169630874772114e+00 1.82965e-13 9.14078e-11 ----------------------------------------------------------------------------------------------------- 28 Ru 1 8.580452223729583e-01 8.580452223738910e-01 9.32698e-13 1.45454e-10 2 -7.577221854184348e-01 -7.577221854112622e-01 7.17260e-12 4.50812e-11 3 1.449358140565898e+00 1.449358140560362e+00 5.53602e-12 3.87497e-11 ----------------------------------------------------------------------------------------------------- 29 Ru 1 -6.606372339923648e+01 -6.606372339923048e+01 5.99698e-12 8.48672e-11 2 1.681947622021875e+01 1.681947622022685e+01 8.09663e-12 5.08251e-11 3 2.480774941736249e+01 2.480774941734326e+01 1.92344e-11 1.50575e-10 ----------------------------------------------------------------------------------------------------- 30 Ru 1 2.162130328199750e+01 2.162130328199080e+01 6.70042e-12 2.90299e-10 * 2 2.490464770192968e+01 2.490464770188062e+01 4.90630e-11 3.14682e-10 * 3 6.735665049618644e-01 6.735665049457094e-01 1.61551e-11 1.52232e-10 ----------------------------------------------------------------------------------------------------- 31 Ru 1 5.543431687711264e+01 5.543431687709175e+01 2.08900e-11 4.76206e-11 2 -5.332647997059449e+01 -5.332647997059541e+01 9.23706e-13 8.89315e-11 3 3.117143093231217e+01 3.117143093232084e+01 8.67217e-12 1.30814e-10 ----------------------------------------------------------------------------------------------------- 32 Ru 1 -3.988194315018001e+01 -3.988194315017427e+01 5.73408e-12 6.13696e-11 2 3.960709194837429e+01 3.960709194836893e+01 5.35749e-12 2.76188e-11 3 8.300739391878517e+00 8.300739391879622e+00 1.10489e-12 1.70459e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 30, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.39844e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = S | a0 = 2.88805389404 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 -4.822998938684055e+02 -4.822998938684073e+02 1.76215e-12 1.05842e-10 2 -2.733567586675805e+02 -2.733567586675666e+02 1.39266e-11 1.21702e-10 3 -1.719424583708047e+02 -1.719424583708505e+02 4.58158e-11 2.05858e-10 ----------------------------------------------------------------------------------------------------- 2 S 1 1.771848293696998e+02 1.771848293695963e+02 1.03455e-10 1.07443e-09 * 2 3.902845844549125e+02 3.902845844549080e+02 4.49063e-12 7.77050e-11 3 -1.763534639611540e+02 -1.763534639611482e+02 5.76961e-12 1.25226e-10 ----------------------------------------------------------------------------------------------------- 3 S 1 1.859211011644408e+02 1.859211011644560e+02 1.52625e-11 5.74090e-10 2 -2.044449131481132e+02 -2.044449131481466e+02 3.33955e-11 4.06146e-11 3 3.776731387446633e+02 3.776731387446659e+02 2.55795e-12 6.28120e-11 ----------------------------------------------------------------------------------------------------- 4 S 1 -1.002937124613135e+02 -1.002937124613184e+02 4.86011e-12 1.95584e-10 2 -2.660657225658086e+02 -2.660657225657968e+02 1.18803e-11 8.12861e-11 3 -2.106772499580552e+02 -2.106772499580334e+02 2.17995e-11 2.13277e-10 ----------------------------------------------------------------------------------------------------- 5 S 1 -8.689543891489361e-01 -8.689543891132067e-01 3.57294e-11 2.95582e-11 2 1.254125296229970e+01 1.254125296229723e+01 2.47269e-12 8.08509e-11 3 -7.677198525376901e+00 -7.677198525352359e+00 2.45421e-11 1.20330e-10 ----------------------------------------------------------------------------------------------------- 6 S 1 1.189735686666417e+02 1.189735686666663e+02 2.45990e-11 4.63032e-10 2 -5.871611168588978e+01 -5.871611168588786e+01 1.91847e-12 5.76030e-10 3 2.014328859054657e+01 2.014328859052640e+01 2.01723e-11 3.28832e-10 ----------------------------------------------------------------------------------------------------- 7 S 1 -5.934634330764315e+00 -5.934634330763688e+00 6.27942e-13 1.08475e-10 2 1.214274976123179e+01 1.214274976120829e+01 2.35012e-11 1.28548e-10 3 7.866228191693875e+00 7.866228191718085e+00 2.42109e-11 2.35305e-10 ----------------------------------------------------------------------------------------------------- 8 S 1 5.988808165530318e+01 5.988808165530029e+01 2.89191e-12 6.98677e-11 2 -8.149920879377115e+00 -8.149920879346093e+00 3.10223e-11 1.28656e-10 3 9.465344787815516e+01 9.465344787814850e+01 6.66489e-12 1.31138e-10 ----------------------------------------------------------------------------------------------------- 9 S 1 -1.703102556522543e+02 -1.703102556522025e+02 5.17844e-11 1.44837e-10 2 -1.763673775480384e+02 -1.763673775480331e+02 5.28644e-12 1.32189e-10 3 -2.013514133281262e+01 -2.013514133279537e+01 1.72520e-11 2.46544e-10 ----------------------------------------------------------------------------------------------------- 10 S 1 3.483129031542064e+02 3.483129031541767e+02 2.97291e-11 1.77408e-10 2 1.239721580949800e+02 1.239721580949755e+02 4.57590e-12 1.96351e-10 3 -1.990191150229069e+02 -1.990191150229300e+02 2.31637e-11 8.13714e-11 ----------------------------------------------------------------------------------------------------- 11 S 1 1.463338179509656e+03 1.463338179509685e+03 2.91038e-11 5.22505e-10 2 3.675630635636043e+00 3.675630635557760e+00 7.82832e-11 2.34039e-11 3 -1.344885449451258e+03 -1.344885449451254e+03 4.54747e-12 3.37877e-10 ----------------------------------------------------------------------------------------------------- 12 S 1 -2.079921183113751e+02 -2.079921183113634e+02 1.16245e-11 2.08331e-11 2 1.180352442883513e+02 1.180352442883213e+02 3.00560e-11 2.53522e-10 3 2.151089947163329e+02 2.151089947162685e+02 6.44604e-11 3.40833e-10 ----------------------------------------------------------------------------------------------------- 13 S 1 -5.750966778649335e+01 -5.750966778647138e+01 2.19700e-11 1.18391e-10 2 1.732836310041356e+02 1.732836310041224e+02 1.31308e-11 3.64082e-11 3 -6.483283952955553e+01 -6.483283952950724e+01 4.82885e-11 1.11612e-10 ----------------------------------------------------------------------------------------------------- 14 S 1 -5.540811919061866e+00 -5.540811919058592e+00 3.27383e-12 9.12692e-11 2 1.149790521520769e+01 1.149790521519818e+01 9.50529e-12 7.04397e-11 3 -2.844790622870611e+01 -2.844790622870079e+01 5.31131e-12 4.77733e-11 ----------------------------------------------------------------------------------------------------- 15 S 1 1.063383648809257e+03 1.063383648809409e+03 1.52340e-10 4.86943e-08 * 2 -4.525200635331315e+02 -4.525200635331811e+02 4.95675e-11 7.69091e-11 3 -7.377630382154167e+02 -7.377630382154208e+02 4.09273e-12 3.11843e-10 ----------------------------------------------------------------------------------------------------- 16 S 1 -5.885102009496868e+02 -5.885102009497897e+02 1.02887e-10 5.62522e-10 2 6.765482665916046e+02 6.765482665915587e+02 4.59295e-11 7.46923e-11 3 -2.682737330630951e+02 -2.682737330630869e+02 8.12861e-12 1.54444e-10 ----------------------------------------------------------------------------------------------------- 17 S 1 1.573137099800260e+01 1.573137099803128e+01 2.86722e-11 7.02549e-11 2 1.532470853129547e+01 1.532470853126284e+01 3.26299e-11 1.74609e-10 3 -4.094826931505731e-01 -4.094826931514151e-01 8.41993e-13 3.52868e-11 ----------------------------------------------------------------------------------------------------- 18 S 1 3.130348123583909e+02 3.130348123583331e+02 5.78666e-11 4.71346e-10 2 -3.271235313355465e+02 -3.271235313355540e+02 7.44649e-12 6.41194e-11 3 7.064717237368988e+01 7.064717237370479e+01 1.49072e-11 1.67176e-10 ----------------------------------------------------------------------------------------------------- 19 S 1 -1.155119535691841e+01 -1.155119535691660e+01 1.81366e-12 1.45484e-11 2 1.393961735398830e+01 1.393961735399979e+01 1.14859e-11 4.94982e-11 3 2.388990108574831e+00 2.388990108558583e+00 1.62474e-11 1.45886e-10 ----------------------------------------------------------------------------------------------------- 20 S 1 -4.951034212184791e+01 -4.951034212184348e+01 4.42668e-12 4.50669e-10 2 -1.722997934541490e+00 -1.722997934528188e+00 1.33018e-11 3.02922e-11 3 5.508280140447456e+01 5.508280140447661e+01 2.05347e-12 9.69109e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 -1.001722878576806e+01 -1.001722878572377e+01 4.42935e-11 2.89464e-10 2 9.266369953910914e+00 9.266369953900282e+00 1.06315e-11 3.31037e-10 3 -2.656894045840387e+01 -2.656894045840665e+01 2.78177e-12 3.09544e-10 ----------------------------------------------------------------------------------------------------- 22 S 1 1.244270788362506e+01 1.244270788362770e+01 2.64322e-12 8.74287e-11 2 -5.301255782252968e+00 -5.301255782272781e+00 1.98135e-11 7.07274e-11 3 -1.658981765875732e+01 -1.658981765878566e+01 2.83400e-11 1.36584e-10 ----------------------------------------------------------------------------------------------------- 23 S 1 4.579398141540464e+00 4.579398141527395e+00 1.30687e-11 1.29141e-10 2 -2.068542623188572e+00 -2.068542623193719e+00 5.14744e-12 1.25800e-10 3 3.382691829395944e+00 3.382691829389119e+00 6.82476e-12 5.47562e-11 ----------------------------------------------------------------------------------------------------- 24 S 1 -5.251363330624974e+01 -5.251363330622879e+01 2.09539e-11 4.73719e-11 2 -8.089384548275132e+01 -8.089384548274151e+01 9.80549e-12 2.26677e-10 3 4.574879506081245e+00 4.574879506074367e+00 6.87717e-12 7.47580e-11 ----------------------------------------------------------------------------------------------------- 25 S 1 -1.520583475767665e+03 -1.520583475767684e+03 1.95541e-11 7.40783e-10 2 4.796075083159492e+02 4.796075083159255e+02 2.37605e-11 8.20819e-11 3 1.410001341821716e+03 1.410001341821739e+03 2.27374e-11 7.67841e-10 ----------------------------------------------------------------------------------------------------- 26 S 1 -1.531704550274234e+02 -1.531704550274298e+02 6.36646e-12 6.05098e-11 2 1.590216741027302e+00 1.590216741014082e+00 1.32201e-11 4.99403e-11 3 -8.899833014896441e+01 -8.899833014890994e+01 5.44702e-11 1.67333e-10 ----------------------------------------------------------------------------------------------------- 27 S 1 -9.078261393627368e+00 -9.078261393632019e+00 4.65050e-12 2.06771e-10 2 -5.718458103828641e+00 -5.718458103810857e+00 1.77840e-11 5.36602e-11 3 -8.014353671342601e+00 -8.014353671353703e+00 1.11022e-11 1.48022e-10 ----------------------------------------------------------------------------------------------------- 28 S 1 -6.772332517966599e+01 -6.772332517968788e+01 2.18847e-11 2.68727e-10 2 1.505131208800732e+01 1.505131208800582e+01 1.50280e-12 2.43858e-10 3 5.972392120224421e+01 5.972392120222776e+01 1.64491e-11 2.96915e-09 * ----------------------------------------------------------------------------------------------------- 29 S 1 -7.390575995320764e+02 -7.390575995320401e+02 3.63798e-11 4.72028e-10 2 -4.638095691088739e+02 -4.638095691089118e+02 3.79146e-11 6.14932e-10 3 4.906151015578636e+02 4.906151015578639e+02 2.84217e-13 1.67688e-10 ----------------------------------------------------------------------------------------------------- 30 S 1 1.816514215735517e+02 1.816514215735502e+02 1.53477e-12 4.74927e-11 2 2.461824491150132e+02 2.461824491149262e+02 8.69420e-11 1.20536e-10 3 5.934912127484844e+01 5.934912127487862e+01 3.01767e-11 2.72678e-10 ----------------------------------------------------------------------------------------------------- 31 S 1 2.425589165868465e+02 2.425589165868263e+02 2.02931e-11 3.30971e-10 2 -3.050640785372540e+01 -3.050640785370777e+01 1.76321e-11 2.02967e-11 3 3.262513015157452e+02 3.262513015158574e+02 1.12266e-10 1.50862e-10 ----------------------------------------------------------------------------------------------------- 32 S 1 4.546482626858446e+01 4.546482626851962e+01 6.48370e-11 1.10759e-10 2 5.382187114509659e+01 5.382187114511076e+01 1.41682e-11 2.97710e-10 3 1.731260975737350e+02 1.731260975737258e+02 9.12337e-12 3.15708e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = --------------------------------- = 4.11177e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Sb | a0 = 3.82322978973 | (Configuration in file "config-Sb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sb 1 -2.024388318042586e+00 -2.024388318024317e+00 1.82689e-11 1.38071e-10 2 5.664620407872020e+00 5.664620407868623e+00 3.39728e-12 2.16028e-10 3 -4.029131860151375e+00 -4.029131860161825e+00 1.04503e-11 6.83364e-12 ----------------------------------------------------------------------------------------------------- 2 Sb 1 -8.636741377857902e+01 -8.636741377853643e+01 4.25899e-11 1.37888e-10 2 -7.560110307143033e+01 -7.560110307142780e+01 2.52953e-12 5.18554e-11 3 -4.470927059170957e+01 -4.470927059171071e+01 1.14397e-12 9.08074e-12 ----------------------------------------------------------------------------------------------------- 3 Sb 1 1.074393902524679e+02 1.074393902524626e+02 5.24381e-12 2.77112e-11 2 -3.005678651033269e+01 -3.005678651032426e+01 8.42348e-12 2.96474e-11 3 -8.663606673351877e+01 -8.663606673350074e+01 1.80336e-11 4.44658e-11 ----------------------------------------------------------------------------------------------------- 4 Sb 1 -7.974969949150443e+01 -7.974969949149370e+01 1.07292e-11 2.52101e-11 2 -4.216473822142840e+01 -4.216473822141972e+01 8.68283e-12 8.58051e-11 3 -3.075942861558144e+00 -3.075942861557085e+00 1.05960e-12 2.12546e-10 ----------------------------------------------------------------------------------------------------- 5 Sb 1 -3.138643794626278e+01 -3.138643794626899e+01 6.21370e-12 3.39888e-11 2 -2.628345484657861e+01 -2.628345484657596e+01 2.64677e-12 1.81295e-11 3 -2.120911855608679e+01 -2.120911855607843e+01 8.35243e-12 6.11848e-11 ----------------------------------------------------------------------------------------------------- 6 Sb 1 2.026132011873469e+01 2.026132011872393e+01 1.07612e-11 4.14460e-11 2 7.332980139776222e+01 7.332980139774828e+01 1.39408e-11 5.21823e-11 3 -7.157595049404479e+01 -7.157595049405320e+01 8.41283e-12 9.60227e-11 ----------------------------------------------------------------------------------------------------- 7 Sb 1 2.927763224030981e+01 2.927763224031503e+01 5.21894e-12 6.59135e-11 2 -9.856751464160777e+01 -9.856751464161972e+01 1.19513e-11 6.23714e-11 3 3.924716894403545e+01 3.924716894402987e+01 5.58487e-12 3.81561e-11 ----------------------------------------------------------------------------------------------------- 8 Sb 1 8.006526629417405e-01 8.006526629329015e-01 8.83904e-12 6.35080e-11 2 2.197403330431227e+01 2.197403330430128e+01 1.09921e-11 3.38183e-11 3 5.988142784821206e+01 5.988142784822212e+01 1.00613e-11 4.54321e-11 ----------------------------------------------------------------------------------------------------- 9 Sb 1 -1.451841393994000e+00 -1.451841393987463e+00 6.53677e-12 1.85599e-10 2 1.726541029796080e+01 1.726541029796029e+01 5.11591e-13 3.32356e-11 3 -1.360105794542353e+01 -1.360105794542451e+01 9.85878e-13 4.94271e-11 ----------------------------------------------------------------------------------------------------- 10 Sb 1 -1.590220221504024e+01 -1.590220221504724e+01 6.99707e-12 9.22391e-11 2 -4.542533170239089e+00 -4.542533170239832e+00 7.42517e-13 6.12097e-11 3 -3.734801341283885e+01 -3.734801341282571e+01 1.31308e-11 5.27081e-11 ----------------------------------------------------------------------------------------------------- 11 Sb 1 1.334244754978254e+02 1.334244754978096e+02 1.58309e-11 6.04530e-11 2 3.407481615262343e+01 3.407481615259748e+01 2.59490e-11 5.53015e-11 3 -7.315264565820738e+01 -7.315264565820533e+01 2.04636e-12 5.31060e-11 ----------------------------------------------------------------------------------------------------- 12 Sb 1 -2.420155622254145e+01 -2.420155622254292e+01 1.47082e-12 9.80194e-11 2 2.044150934435600e+01 2.044150934435121e+01 4.78551e-12 6.76152e-11 3 -7.529212264623574e+00 -7.529212264619906e+00 3.66818e-12 3.65397e-11 ----------------------------------------------------------------------------------------------------- 13 Sb 1 5.953097578369665e+01 5.953097578369962e+01 2.96296e-12 1.41362e-10 2 6.813426003388886e+01 6.813426003387194e+01 1.69251e-11 3.16760e-11 3 -1.170121040235156e+01 -1.170121040234216e+01 9.39693e-12 2.12928e-10 ----------------------------------------------------------------------------------------------------- 14 Sb 1 6.700422203706512e+00 6.700422203705624e+00 8.87290e-13 1.09001e-10 2 6.722758629701919e+01 6.722758629702253e+01 3.33955e-12 1.43103e-11 3 -6.729516890758524e+01 -6.729516890758660e+01 1.36424e-12 1.84585e-10 ----------------------------------------------------------------------------------------------------- 15 Sb 1 -2.942584541706598e+00 -2.942584541697400e+00 9.19753e-12 6.77098e-11 2 -8.341236471342218e+01 -8.341236471342434e+01 2.16005e-12 6.13056e-11 3 7.048122036884376e+01 7.048122036885374e+01 9.97602e-12 2.01297e-10 ----------------------------------------------------------------------------------------------------- 16 Sb 1 7.006639502168694e+01 7.006639502167049e+01 1.64562e-11 3.90372e-11 2 3.551719807030438e+00 3.551719806991362e+00 3.90763e-11 3.22191e-11 3 -1.675890591070073e+01 -1.675890591069269e+01 8.04334e-12 9.49960e-11 ----------------------------------------------------------------------------------------------------- 17 Sb 1 -9.629230290087013e+01 -9.629230290086736e+01 2.77112e-12 6.06235e-11 2 -6.354661948145563e+00 -6.354661948127049e+00 1.85141e-11 6.56284e-11 3 7.498970288799491e+01 7.498970288797662e+01 1.82894e-11 1.09821e-10 ----------------------------------------------------------------------------------------------------- 18 Sb 1 6.084480045113251e+01 6.084480045112041e+01 1.21005e-11 5.12372e-11 2 2.378546288906371e+01 2.378546288905402e+01 9.68114e-12 5.12657e-11 3 -2.981409219918838e+01 -2.981409219919694e+01 8.56559e-12 1.37589e-10 ----------------------------------------------------------------------------------------------------- 19 Sb 1 7.885417722500014e+01 7.885417722499292e+01 7.21911e-12 5.34612e-11 2 -1.302890623725703e+02 -1.302890623725713e+02 9.37916e-13 1.10077e-10 3 5.977699382415960e+01 5.977699382414484e+01 1.47580e-11 7.48628e-11 ----------------------------------------------------------------------------------------------------- 20 Sb 1 -1.338601070771417e+02 -1.338601070771357e+02 5.99698e-12 9.85096e-11 2 1.112221500322910e+02 1.112221500322926e+02 1.67688e-12 3.08091e-11 3 4.500484994296222e+01 4.500484994296727e+01 5.04485e-12 3.27326e-10 ----------------------------------------------------------------------------------------------------- 21 Sb 1 3.141201233805136e+01 3.141201233804688e+01 4.47997e-12 1.67866e-11 2 -1.220844937117006e+01 -1.220844937116114e+01 8.91909e-12 4.63203e-11 3 -4.924112702369396e+01 -4.924112702368484e+01 9.12337e-12 7.28448e-11 ----------------------------------------------------------------------------------------------------- 22 Sb 1 2.249742756146025e+00 2.249742756151050e+00 5.02487e-12 1.33048e-10 2 5.410265588486303e+01 5.410265588485701e+01 6.01830e-12 1.15676e-11 3 3.773336846086874e+01 3.773336846086226e+01 6.48015e-12 7.36833e-12 ----------------------------------------------------------------------------------------------------- 23 Sb 1 1.878995821472138e+01 1.878995821472983e+01 8.44835e-12 4.33680e-11 2 -1.981014867611301e+01 -1.981014867608653e+01 2.64713e-11 9.66409e-11 3 1.282142787925443e+01 1.282142787925857e+01 4.13891e-12 1.09065e-10 ----------------------------------------------------------------------------------------------------- 24 Sb 1 -3.564898271748406e+00 -3.564898271750521e+00 2.11475e-12 1.87733e-10 2 3.074606307669721e+01 3.074606307671087e+01 1.36602e-11 9.71312e-11 3 -3.536058786288370e-01 -3.536058786452759e-01 1.64389e-11 1.26654e-11 ----------------------------------------------------------------------------------------------------- 25 Sb 1 -8.441692927499324e+01 -8.441692927499089e+01 2.34479e-12 2.60911e-10 2 1.509028003068988e+01 1.509028003069833e+01 8.44480e-12 6.55209e-11 3 9.401482335277535e+01 9.401482335278905e+01 1.36993e-11 1.04237e-10 ----------------------------------------------------------------------------------------------------- 26 Sb 1 -7.680116667661704e+01 -7.680116667660344e+01 1.35998e-11 2.25526e-11 2 2.590474682341485e+01 2.590474682343999e+01 2.51426e-11 3.93321e-11 3 5.243445687753737e+01 5.243445687753737e+01 0.00000e+00 1.03014e-10 ----------------------------------------------------------------------------------------------------- 27 Sb 1 -4.484512873981674e+01 -4.484512873981490e+01 1.84031e-12 8.67537e-10 * 2 -5.593089020360531e+01 -5.593089020361276e+01 7.45359e-12 8.36238e-11 3 5.596685477779975e+00 5.596685477817995e+00 3.80194e-11 8.71134e-11 ----------------------------------------------------------------------------------------------------- 28 Sb 1 -5.846494080370810e+00 -5.846494080336061e+00 3.47491e-11 2.04370e-11 2 7.637044649147136e+00 7.637044649143890e+00 3.24540e-12 7.75806e-11 3 -4.832045978038623e+00 -4.832045978040807e+00 2.18403e-12 1.32943e-10 ----------------------------------------------------------------------------------------------------- 29 Sb 1 -2.338387601318828e+01 -2.338387601318723e+01 1.05516e-12 1.12465e-10 2 -2.606072070607817e+02 -2.606072070607261e+02 5.55929e-11 1.17439e-10 3 -2.524624439040368e+02 -2.524624439040496e+02 1.27613e-11 3.21478e-10 ----------------------------------------------------------------------------------------------------- 30 Sb 1 3.184956654423986e+01 3.184956654423094e+01 8.91731e-12 1.19549e-10 2 8.196039178038764e+01 8.196039178039305e+01 5.41434e-12 5.79803e-12 3 -5.889115332214980e+01 -5.889115332214935e+01 4.54747e-13 2.04047e-10 ----------------------------------------------------------------------------------------------------- 31 Sb 1 3.443120510354442e+01 3.443120510353464e+01 9.78417e-12 3.69198e-11 2 -6.654233647572082e+01 -6.654233647574361e+01 2.27942e-11 1.76797e-10 3 7.692363054751132e+01 7.692363054748908e+01 2.22400e-11 5.94724e-11 ----------------------------------------------------------------------------------------------------- 32 Sb 1 2.710430052821215e+01 2.710430052820115e+01 1.09992e-11 1.45011e-10 2 2.502586990737661e+02 2.502586990737135e+02 5.25802e-11 1.60128e-10 3 2.253104074926015e+02 2.253104074926457e+02 4.41958e-11 2.52385e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 24, direction = 3: |F_model - F_numer| error = --------------------------------- = 4.64893e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Sc | a0 = 4.67589664459 | (Configuration in file "config-Sc.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sc 1 1.177338325070187e+00 1.177338325071904e+00 1.71707e-12 9.17659e-11 2 -2.802736557041881e+00 -2.802736557041591e+00 2.90434e-13 1.23843e-11 3 -2.971564097977867e+00 -2.971564097984167e+00 6.29941e-12 5.16116e-11 ----------------------------------------------------------------------------------------------------- 2 Sc 1 -4.548654245769086e+00 -4.548654245773861e+00 4.77485e-12 8.60467e-12 2 -1.168655210441823e+01 -1.168655210443076e+01 1.25340e-11 1.05547e-09 * 3 -2.721042791485691e+00 -2.721042791482793e+00 2.89813e-12 6.05458e-11 ----------------------------------------------------------------------------------------------------- 3 Sc 1 -2.568805774438493e+00 -2.568805774443965e+00 5.47251e-12 4.01998e-11 2 -2.496768113250246e+01 -2.496768113248811e+01 1.43494e-11 9.15286e-11 3 -7.951606871798083e+00 -7.951606871800863e+00 2.77911e-12 2.02522e-11 ----------------------------------------------------------------------------------------------------- 4 Sc 1 -1.202502355811893e+01 -1.202502355813729e+01 1.83658e-11 3.91669e-11 2 5.476243094750207e+00 5.476243094749899e+00 3.08198e-13 4.50209e-11 3 1.668670417049512e+01 1.668670417048980e+01 5.32197e-12 9.53442e-11 ----------------------------------------------------------------------------------------------------- 5 Sc 1 -1.157992696036397e+01 -1.157992696036861e+01 4.63984e-12 2.68550e-11 2 -4.193933754375991e+00 -4.193933754374109e+00 1.88205e-12 9.11271e-12 3 -1.604563611447727e+01 -1.604563611448184e+01 4.57234e-12 5.44915e-11 ----------------------------------------------------------------------------------------------------- 6 Sc 1 1.290018504610262e+00 1.290018504608991e+00 1.27143e-12 1.41775e-11 2 1.231721099124177e+01 1.231721099124452e+01 2.74625e-12 8.22240e-11 3 -1.270809707039628e+01 -1.270809707038927e+01 7.00950e-12 3.14611e-11 ----------------------------------------------------------------------------------------------------- 7 Sc 1 1.712994294434806e+01 1.712994294434914e+01 1.08002e-12 1.80137e-10 2 -1.946750409539113e+01 -1.946750409538878e+01 2.34834e-12 6.50289e-11 3 2.143832888492427e+01 2.143832888495692e+01 3.26565e-11 7.51150e-11 ----------------------------------------------------------------------------------------------------- 8 Sc 1 -1.132856415518852e+01 -1.132856415518120e+01 7.32747e-12 6.81109e-11 2 1.938678481604882e+01 1.938678481604724e+01 1.57740e-12 6.66027e-11 3 -5.279719096047541e+00 -5.279719096038097e+00 9.44400e-12 2.80913e-11 ----------------------------------------------------------------------------------------------------- 9 Sc 1 -9.616312023883391e-01 -9.616312023624011e-01 2.59380e-11 7.10060e-11 2 9.777786766111491e+00 9.777786766109420e+00 2.07123e-12 2.08367e-11 3 -6.173385588429114e+00 -6.173385588419881e+00 9.23261e-12 9.30456e-11 ----------------------------------------------------------------------------------------------------- 10 Sc 1 9.488197840440826e+00 9.488197840438694e+00 2.13163e-12 3.89200e-11 2 5.001483418257625e+00 5.001483418253446e+00 4.17888e-12 5.40403e-11 3 -1.763314075012292e+01 -1.763314075012694e+01 4.02167e-12 3.40528e-11 ----------------------------------------------------------------------------------------------------- 11 Sc 1 -1.038886050021088e+01 -1.038886050021343e+01 2.54374e-12 7.52074e-11 2 -2.066793614810915e+01 -2.066793614811177e+01 2.62190e-12 3.66189e-10 * 3 -2.599189879449399e+00 -2.599189879447808e+00 1.59162e-12 3.37765e-11 ----------------------------------------------------------------------------------------------------- 12 Sc 1 -1.677931321072514e+01 -1.677931321072015e+01 4.98446e-12 6.86313e-11 2 3.381685126394467e+00 3.381685126385475e+00 8.99103e-12 3.02363e-11 3 8.452606408556095e+00 8.452606408551960e+00 4.13536e-12 5.10862e-11 ----------------------------------------------------------------------------------------------------- 13 Sc 1 1.231734312003396e+01 1.231734312003869e+01 4.72866e-12 1.97300e-11 2 6.621461463558662e+00 6.621461463552186e+00 6.47571e-12 3.15028e-11 3 -6.700200740241639e-01 -6.700200740240684e-01 9.54792e-14 9.21696e-12 ----------------------------------------------------------------------------------------------------- 14 Sc 1 2.897359596810339e+00 2.897359596821274e+00 1.09348e-11 6.30251e-12 2 5.995951219503421e+00 5.995951219496797e+00 6.62315e-12 1.33404e-11 3 -7.283393254769276e+00 -7.283393254770952e+00 1.67599e-12 3.12594e-11 ----------------------------------------------------------------------------------------------------- 15 Sc 1 1.015946066361075e+01 1.015946066361432e+01 3.56515e-12 6.04725e-11 2 -8.269416777385048e+00 -8.269416777375664e+00 9.38449e-12 9.85967e-11 3 6.315424263814274e+00 6.315424263807653e+00 6.62048e-12 6.55147e-11 ----------------------------------------------------------------------------------------------------- 16 Sc 1 -7.298301598876115e+00 -7.298301598880564e+00 4.44889e-12 3.04042e-10 * 2 1.825771311937564e+01 1.825771311937463e+01 1.00897e-12 2.68834e-11 3 -6.438601250148269e+00 -6.438601250151487e+00 3.21876e-12 7.00329e-11 ----------------------------------------------------------------------------------------------------- 17 Sc 1 -4.473033321780181e+00 -4.473033321781707e+00 1.52589e-12 7.37330e-11 2 1.624358851035422e+00 1.624358851043199e+00 7.77711e-12 1.14242e-11 3 -7.152620104214516e+00 -7.152620104214019e+00 4.96492e-13 4.48619e-11 ----------------------------------------------------------------------------------------------------- 18 Sc 1 2.841814907031211e+00 2.841814907039941e+00 8.73035e-12 1.03180e-11 2 7.676756348252949e+00 7.676756348250802e+00 2.14762e-12 8.69713e-11 3 2.672372185737207e+00 2.672372185738570e+00 1.36291e-12 1.09917e-10 ----------------------------------------------------------------------------------------------------- 19 Sc 1 9.044430916037610e+00 9.044430916050368e+00 1.27578e-11 5.14451e-11 2 -1.095733244306410e+01 -1.095733244306430e+01 1.98952e-13 4.93756e-11 3 7.598843911185681e+00 7.598843911184959e+00 7.22089e-13 7.16494e-12 ----------------------------------------------------------------------------------------------------- 20 Sc 1 -1.182253068675648e+01 -1.182253068673098e+01 2.55014e-11 6.82938e-11 2 1.438475249585818e+00 1.438475249584351e+00 1.46727e-12 3.23404e-11 3 4.997951806542726e+00 4.997951806521617e+00 2.11093e-11 4.27880e-11 ----------------------------------------------------------------------------------------------------- 21 Sc 1 -5.461389193734099e-01 -5.461389193713539e-01 2.05591e-12 4.04025e-10 * 2 -1.325396165859973e+01 -1.325396165859651e+01 3.22764e-12 7.07878e-12 3 -7.502381662239036e+00 -7.502381662235511e+00 3.52518e-12 9.18128e-11 ----------------------------------------------------------------------------------------------------- 22 Sc 1 1.845771656244819e+01 1.845771656244545e+01 2.73914e-12 6.00942e-11 2 -3.888624667426116e+00 -3.888624667438481e+00 1.23657e-11 7.53877e-11 3 -1.772917348682047e+01 -1.772917348679369e+01 2.67804e-11 5.15712e-11 ----------------------------------------------------------------------------------------------------- 23 Sc 1 1.941346563149374e+00 1.941346563128272e+00 2.11025e-11 3.60669e-11 2 -4.611851133618158e+00 -4.611851133621168e+00 3.01004e-12 5.16787e-11 3 4.110181507838702e+00 4.110181507832925e+00 5.77671e-12 2.36291e-11 ----------------------------------------------------------------------------------------------------- 24 Sc 1 -8.701186663391889e+00 -8.701186663389608e+00 2.28084e-12 4.00959e-11 2 1.366876800625245e+01 1.366876800624834e+01 4.11227e-12 1.08518e-11 3 2.059319862950288e+01 2.059319862950165e+01 1.22924e-12 2.57181e-11 ----------------------------------------------------------------------------------------------------- 25 Sc 1 -3.641527808414881e+01 -3.641527808414757e+01 1.24345e-12 7.33138e-11 2 -3.146892482051632e+01 -3.146892482052251e+01 6.18883e-12 4.86651e-11 3 -2.360462051775018e+01 -2.360462051774773e+01 2.45137e-12 1.18341e-11 ----------------------------------------------------------------------------------------------------- 26 Sc 1 2.779045187391455e+01 2.779045187390422e+01 1.03313e-11 6.93063e-11 2 3.662589531154921e+01 3.662589531155478e+01 5.56355e-12 2.12381e-11 3 -1.556239612418720e+01 -1.556239612417652e+01 1.06830e-11 7.20242e-11 ----------------------------------------------------------------------------------------------------- 27 Sc 1 6.811042416662286e+00 6.811042416675074e+00 1.27889e-11 3.86464e-11 2 -2.038008757807279e+01 -2.038008757807310e+01 3.12639e-13 6.60094e-12 3 2.089569607777536e+01 2.089569607778655e+01 1.11946e-11 6.54055e-11 ----------------------------------------------------------------------------------------------------- 28 Sc 1 -1.181538106733740e+01 -1.181538106733664e+01 7.62057e-13 7.45128e-11 2 1.205594339863612e+01 1.205594339862577e+01 1.03526e-11 9.14504e-11 3 1.156501961794163e+01 1.156501961794926e+01 7.62590e-12 3.44240e-11 ----------------------------------------------------------------------------------------------------- 29 Sc 1 4.881967373924124e+00 4.881967373919870e+00 4.25437e-12 4.73310e-12 2 -6.517346496618250e+00 -6.517346496605205e+00 1.30456e-11 6.47766e-11 3 1.302092992761881e+01 1.302092992761768e+01 1.12976e-12 5.49871e-11 ----------------------------------------------------------------------------------------------------- 30 Sc 1 5.873709885618483e+00 5.873709885632493e+00 1.40092e-11 3.71072e-11 2 -8.718849401011386e-01 -8.718849401003350e-01 8.03579e-13 8.72780e-11 3 5.065310771313130e+00 5.065310771319247e+00 6.11688e-12 3.01092e-11 ----------------------------------------------------------------------------------------------------- 31 Sc 1 6.129764621231012e-01 6.129764621195374e-01 3.56382e-12 2.26464e-11 2 1.097695655031408e+01 1.097695655031373e+01 3.55271e-13 9.76392e-11 3 8.582025121868572e+00 8.582025121867957e+00 6.14619e-13 3.90941e-11 ----------------------------------------------------------------------------------------------------- 32 Sc 1 1.853751199303433e+01 1.853751199303920e+01 4.87788e-12 4.61604e-11 2 1.372230057637235e+01 1.372230057637124e+01 1.10845e-12 1.66569e-11 3 8.031995449222794e+00 8.031995449220087e+00 2.70717e-12 1.11218e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.69729e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Se | a0 = 3.30063343048 | (Configuration in file "config-Se.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 -1.054621398046100e+02 -1.054621398046103e+02 2.98428e-13 1.77067e-11 2 -1.042400529072456e+02 -1.042400529072436e+02 2.06057e-12 2.13021e-11 3 -1.912051828747081e+02 -1.912051828746889e+02 1.92131e-11 6.08793e-11 ----------------------------------------------------------------------------------------------------- 2 Se 1 -8.665754833916253e+01 -8.665754833917595e+01 1.34150e-11 1.20053e-10 2 -2.147014647914665e+02 -2.147014647914528e+02 1.36424e-11 2.54715e-10 * 3 -9.672861302206795e+01 -9.672861302204564e+01 2.23110e-11 9.83960e-11 ----------------------------------------------------------------------------------------------------- 3 Se 1 5.209366321612838e+01 5.209366321611457e+01 1.38058e-11 2.83151e-11 2 -6.536475746722336e+01 -6.536475746721948e+01 3.87956e-12 1.61720e-11 3 1.278108524483008e+02 1.278108524483024e+02 1.63425e-12 3.25855e-11 ----------------------------------------------------------------------------------------------------- 4 Se 1 -8.018930198390856e+01 -8.018930198390815e+01 4.12115e-13 4.45510e-11 2 4.963014749816078e+01 4.963014749815308e+01 7.70228e-12 4.25544e-11 3 2.028283715314166e+02 2.028283715314033e+02 1.32161e-11 6.51141e-11 ----------------------------------------------------------------------------------------------------- 5 Se 1 7.397314982268257e+01 7.397314982268888e+01 6.30962e-12 2.72593e-10 * 2 -8.172482253718233e+01 -8.172482253718026e+01 2.07478e-12 3.14344e-11 3 -1.410615513738760e+02 -1.410615513738808e+02 4.83169e-12 1.35088e-10 ----------------------------------------------------------------------------------------------------- 6 Se 1 9.541785991010823e+00 9.541785991016139e+00 5.31664e-12 6.05080e-11 2 -7.119091889380346e+00 -7.119091889376163e+00 4.18332e-12 3.32232e-11 3 -2.696378946139645e+00 -2.696378946141701e+00 2.05613e-12 3.63749e-11 ----------------------------------------------------------------------------------------------------- 7 Se 1 8.258905969019618e+01 8.258905969017844e+01 1.77351e-11 2.25100e-11 2 -9.632898418169768e+01 -9.632898418169734e+01 3.41061e-13 2.41300e-11 3 -1.499277997216185e+02 -1.499277997216184e+02 2.84217e-14 4.86011e-11 ----------------------------------------------------------------------------------------------------- 8 Se 1 6.983545109542121e+01 6.983545109541177e+01 9.43601e-12 4.98233e-11 2 7.585442538293476e+01 7.585442538291669e+01 1.80762e-11 6.23714e-11 3 -4.968423580614541e+01 -4.968423580614122e+01 4.19220e-12 1.88933e-10 ----------------------------------------------------------------------------------------------------- 9 Se 1 -7.895880887135009e+01 -7.895880887135029e+01 1.98952e-13 9.64633e-11 2 6.503224560413982e+01 6.503224560413773e+01 2.08900e-12 1.61009e-11 3 -8.146155964965617e+01 -8.146155964967286e+01 1.66978e-11 2.12310e-11 ----------------------------------------------------------------------------------------------------- 10 Se 1 3.082121783966587e+01 3.082121783967377e+01 7.90124e-12 2.89369e-11 2 -8.317895079230805e+00 -8.317895079228814e+00 1.99130e-12 1.03100e-11 3 -4.081654755716718e+01 -4.081654755715871e+01 8.46967e-12 2.01510e-11 ----------------------------------------------------------------------------------------------------- 11 Se 1 7.038711817204559e+01 7.038711817204680e+01 1.20792e-12 2.01510e-11 2 1.491516253627761e+02 1.491516253627566e+02 1.95541e-11 1.28608e-10 3 1.248759682921929e+02 1.248759682921887e+02 4.22062e-12 2.51390e-11 ----------------------------------------------------------------------------------------------------- 12 Se 1 -6.282331980192822e+01 -6.282331980192915e+01 9.30811e-13 4.80114e-11 2 3.356698856176509e+00 3.356698856170575e+00 5.93392e-12 1.52260e-11 3 1.383861871333437e+01 1.383861871334247e+01 8.09663e-12 1.34950e-11 ----------------------------------------------------------------------------------------------------- 13 Se 1 1.385911993018541e+02 1.385911993018531e+02 1.05160e-12 1.40631e-10 2 1.574097316766282e+02 1.574097316766193e+02 8.89600e-12 3.92220e-11 3 -3.658974816069907e+01 -3.658974816068995e+01 9.11626e-12 6.99956e-11 ----------------------------------------------------------------------------------------------------- 14 Se 1 -2.998574292222273e+00 -2.998574292219902e+00 2.37099e-12 1.42455e-11 2 2.219110780342567e+00 2.219110780338181e+00 4.38583e-12 2.07807e-11 3 -2.701714386236827e+00 -2.701714386238813e+00 1.98641e-12 4.80753e-11 ----------------------------------------------------------------------------------------------------- 15 Se 1 3.159608926501080e+01 3.159608926501203e+01 1.22924e-12 4.99050e-11 2 -1.334590119370855e+01 -1.334590119371280e+01 4.24549e-12 2.86828e-11 3 3.452467251536488e+01 3.452467251536365e+01 1.23634e-12 6.49436e-11 ----------------------------------------------------------------------------------------------------- 16 Se 1 -7.983984475276553e+00 -7.983984475280996e+00 4.44356e-12 2.98659e-11 2 1.115477540065545e+01 1.115477540065256e+01 2.88658e-12 1.08685e-10 3 -3.222296692907215e+00 -3.222296692909272e+00 2.05702e-12 6.19780e-11 ----------------------------------------------------------------------------------------------------- 17 Se 1 -1.293803887095430e+01 -1.293803887095476e+01 4.60076e-13 1.89111e-11 2 -8.432700429283696e+01 -8.432700429283045e+01 6.50857e-12 2.21831e-11 3 -9.300576052881226e+01 -9.300576052881689e+01 4.63274e-12 2.50395e-11 ----------------------------------------------------------------------------------------------------- 18 Se 1 -3.772402197623651e+02 -3.772402197623782e+02 1.30171e-11 1.76442e-10 2 -2.559240536499424e+02 -2.559240536499321e+02 1.03171e-11 6.19877e-11 3 4.168080083493623e+01 4.168080083494620e+01 9.96891e-12 1.07221e-10 ----------------------------------------------------------------------------------------------------- 19 Se 1 7.730892849428079e+01 7.730892849427532e+01 5.47118e-12 5.08606e-11 2 -9.562663377549046e+01 -9.562663377549177e+01 1.30740e-12 9.78986e-11 3 1.748948400262013e+01 1.748948400261673e+01 3.39995e-12 1.45636e-10 ----------------------------------------------------------------------------------------------------- 20 Se 1 -6.391817499637305e+01 -6.391817499636872e+01 4.33431e-12 3.32108e-11 2 1.106552836718342e+02 1.106552836718236e+02 1.06013e-11 1.43672e-11 3 1.119794209758584e+02 1.119794209758581e+02 2.84217e-13 3.57119e-11 ----------------------------------------------------------------------------------------------------- 21 Se 1 -1.142174956211362e+02 -1.142174956211260e+02 1.01608e-11 1.29319e-11 2 -5.568255044251116e+01 -5.568255044250758e+01 3.57403e-12 1.75930e-11 3 6.896464957797602e+01 6.896464957797401e+01 2.00373e-12 6.99174e-12 ----------------------------------------------------------------------------------------------------- 22 Se 1 4.056603017880958e+01 4.056603017881982e+01 1.02460e-11 6.53912e-11 2 1.181930195259977e+02 1.181930195260086e+02 1.08855e-11 3.56408e-11 3 7.643309828620511e+01 7.643309828619846e+01 6.65068e-12 1.54898e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 3.175875059455806e+01 3.175875059455792e+01 1.45661e-13 3.60210e-11 2 1.660798951675252e+00 1.660798951675801e+00 5.49116e-13 7.46558e-12 3 3.999550334011414e+01 3.999550334009224e+01 2.18989e-11 4.20357e-11 ----------------------------------------------------------------------------------------------------- 24 Se 1 3.215707325763208e+01 3.215707325763507e+01 2.99138e-12 2.67093e-11 2 -3.781186526441602e+01 -3.781186526441452e+01 1.49925e-12 2.23750e-11 3 7.189740440630142e+01 7.189740440629738e+01 4.03588e-12 1.56319e-10 ----------------------------------------------------------------------------------------------------- 25 Se 1 -9.443978040783604e+01 -9.443978040783114e+01 4.90274e-12 5.01643e-11 2 1.661934717624769e+01 1.661934717624982e+01 2.12808e-12 6.29257e-11 3 -1.418898182019483e+02 -1.418898182019385e+02 9.86233e-12 2.51816e-11 ----------------------------------------------------------------------------------------------------- 26 Se 1 1.850910268386840e+01 1.850910268388126e+01 1.28644e-11 2.72138e-11 2 2.116876115989777e+01 2.116876115990113e+01 3.36442e-12 1.41185e-11 3 1.091308699379678e+00 1.091308699375880e+00 3.79852e-12 4.27129e-11 ----------------------------------------------------------------------------------------------------- 27 Se 1 3.345900106969663e+02 3.345900106969618e+02 4.54747e-12 1.45121e-10 2 -2.711148381493500e+02 -2.711148381493402e+02 9.72022e-12 2.76259e-11 3 7.331322072943101e+01 7.331322072942999e+01 1.02318e-12 4.21068e-11 ----------------------------------------------------------------------------------------------------- 28 Se 1 -2.857552259162243e+02 -2.857552259162178e+02 6.48015e-12 9.03242e-11 2 2.789471004543400e+02 2.789471004543554e+02 1.53477e-11 1.54444e-10 3 6.879909425484000e+01 6.879909425484990e+01 9.90497e-12 5.19265e-11 ----------------------------------------------------------------------------------------------------- 29 Se 1 2.707139371982569e+02 2.707139371982286e+02 2.83080e-11 4.68106e-10 * 2 3.239794564358979e+02 3.239794564358894e+02 8.46967e-12 1.56007e-09 * 3 -4.245543215498064e+01 -4.245543215498254e+01 1.89715e-12 8.96989e-11 ----------------------------------------------------------------------------------------------------- 30 Se 1 4.136438929535652e+01 4.136438929535043e+01 6.08225e-12 3.41487e-11 2 -4.330160451167421e+00 -4.330160451164564e+00 2.85727e-12 2.88525e-11 3 -4.127371447676184e+01 -4.127371447675470e+01 7.14095e-12 6.88019e-11 ----------------------------------------------------------------------------------------------------- 31 Se 1 1.084140394421514e+00 1.084140394421996e+00 4.82059e-13 8.70095e-11 2 1.827641793319979e+00 1.827641793320862e+00 8.82405e-13 2.38463e-11 3 -8.107884502314198e+00 -8.107884502319651e+00 5.45342e-12 7.44205e-11 ----------------------------------------------------------------------------------------------------- 32 Se 1 -3.389848404481839e+01 -3.389848404482260e+01 4.21352e-12 1.04293e-10 2 9.099906341824697e+00 9.099906341825189e+00 4.92051e-13 1.92966e-11 3 4.730576944776742e+01 4.730576944779741e+01 2.99920e-11 1.02894e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 26, direction = 3: |F_model - F_numer| error = --------------------------------- = 3.48070e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Sg | a0 = 3.9332485199 | (Configuration in file "config-Sg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sg 1 8.599671350781865e+00 8.599671350798708e+00 1.68434e-11 1.06708e-10 2 9.355415762073433e+00 9.355415762065867e+00 7.56550e-12 4.03984e-10 3 1.107822854171455e+01 1.107822854170671e+01 7.83551e-12 1.63663e-10 ----------------------------------------------------------------------------------------------------- 2 Sg 1 2.152372027042801e+00 2.152372027048596e+00 5.79492e-12 3.78115e-11 2 -1.030207777199575e+01 -1.030207777199251e+01 3.23652e-12 1.83817e-11 3 -1.071986072289532e+01 -1.071986072289436e+01 9.53904e-13 1.80941e-10 ----------------------------------------------------------------------------------------------------- 3 Sg 1 -8.383287241476847e+01 -8.383287241477268e+01 4.20641e-12 2.61764e-11 2 -7.566494532946270e+01 -7.566494532940521e+01 5.74829e-11 9.30100e-11 3 -5.264499424673317e+01 -5.264499424671444e+01 1.87299e-11 1.33156e-10 ----------------------------------------------------------------------------------------------------- 4 Sg 1 1.380509137251855e+01 1.380509137250990e+01 8.65086e-12 3.21450e-11 2 -4.332870196344877e+01 -4.332870196342462e+01 2.41513e-11 1.57009e-10 3 -6.513715945719758e+01 -6.513715945720108e+01 3.49587e-12 3.83054e-10 ----------------------------------------------------------------------------------------------------- 5 Sg 1 -1.811570767930671e+01 -1.811570767930908e+01 2.37321e-12 1.36684e-10 2 -1.156811418998489e+01 -1.156811418998195e+01 2.94698e-12 2.26166e-10 3 -1.485623269450399e+01 -1.485623269448383e+01 2.01545e-11 6.77733e-11 ----------------------------------------------------------------------------------------------------- 6 Sg 1 1.698036626027522e+02 1.698036626027518e+02 3.69482e-13 3.55840e-11 2 -7.695169675090922e+01 -7.695169675096494e+01 5.57208e-11 2.26436e-10 3 -1.057250587210758e+02 -1.057250587210939e+02 1.81899e-11 5.92451e-11 ----------------------------------------------------------------------------------------------------- 7 Sg 1 2.987247747422375e+02 2.987247747422427e+02 5.17275e-12 2.42835e-10 2 -4.788779724648270e+01 -4.788779724646184e+01 2.08544e-11 1.37582e-10 3 -1.984271256152851e+02 -1.984271256152606e+02 2.45279e-11 1.32928e-10 ----------------------------------------------------------------------------------------------------- 8 Sg 1 -1.631294545205262e+02 -1.631294545205496e+02 2.34195e-11 1.49714e-09 * 2 1.601388812033765e+02 1.601388812033728e+02 3.66640e-12 1.05189e-10 3 -8.967512657598883e+01 -8.967512657597443e+01 1.43956e-11 2.17668e-10 ----------------------------------------------------------------------------------------------------- 9 Sg 1 -2.365565348303286e+01 -2.365565348303555e+01 2.68585e-12 2.63793e-10 2 2.399084975786883e+00 2.399084975815954e+00 2.90714e-11 3.60087e-10 3 1.145316286988217e+01 1.145316286983754e+01 4.46274e-11 4.11369e-11 ----------------------------------------------------------------------------------------------------- 10 Sg 1 1.918840450008204e+01 1.918840450008519e+01 3.14770e-12 1.95815e-10 2 3.475570579104309e+00 3.475570579201684e+00 9.73754e-11 1.69289e-10 3 1.459244153532962e+01 1.459244153533505e+01 5.42499e-12 1.63659e-10 ----------------------------------------------------------------------------------------------------- 11 Sg 1 -1.898979165649957e+01 -1.898979165640656e+01 9.30100e-11 1.00002e-10 2 -1.098234380977051e+02 -1.098234380977751e+02 7.00737e-11 8.84768e-11 3 -9.257619030868740e+01 -9.257619030869630e+01 8.89600e-12 5.03775e-11 ----------------------------------------------------------------------------------------------------- 12 Sg 1 1.061603878680738e+01 1.061603878675077e+01 5.66054e-11 1.05141e-10 2 -7.829272561883504e+00 -7.829272561932145e+00 4.86411e-11 1.83823e-10 3 -5.793236359569097e+00 -5.793236359567148e+00 1.94866e-12 7.10507e-11 ----------------------------------------------------------------------------------------------------- 13 Sg 1 -9.487560893382292e+01 -9.487560893381274e+01 1.01750e-11 1.10987e-10 2 8.585095235836289e+01 8.585095235837397e+01 1.10845e-11 8.88463e-11 3 -1.507193528397190e+01 -1.507193528392989e+01 4.20126e-11 1.37792e-09 * ----------------------------------------------------------------------------------------------------- 14 Sg 1 1.021351596608153e+02 1.021351596607826e+02 3.26850e-11 2.66510e-10 2 2.120102322465355e+02 2.120102322465651e+02 2.96438e-11 5.55985e-10 3 -3.080544284696817e+02 -3.080544284696339e+02 4.77485e-11 1.64789e-10 ----------------------------------------------------------------------------------------------------- 15 Sg 1 6.987470383385391e+01 6.987470383384625e+01 7.65965e-12 7.75358e-10 2 -2.507379309846759e+02 -2.507379309846731e+02 2.75691e-12 1.37476e-10 3 2.034618457316659e+02 2.034618457316854e+02 1.95257e-11 2.45819e-10 ----------------------------------------------------------------------------------------------------- 16 Sg 1 -1.345383769974929e+02 -1.345383769974867e+02 6.28120e-12 5.47203e-10 2 7.820691163753204e+01 7.820691163751926e+01 1.27898e-11 3.47868e-10 3 7.238730453999365e+01 7.238730453996851e+01 2.51390e-11 1.04691e-10 ----------------------------------------------------------------------------------------------------- 17 Sg 1 -1.050712409382948e+02 -1.050712409383031e+02 8.31335e-12 1.41966e-10 2 -4.759680229950554e+01 -4.759680229951167e+01 6.12488e-12 2.73701e-10 3 -9.326296827406165e+01 -9.326296827407025e+01 8.59757e-12 4.41958e-11 ----------------------------------------------------------------------------------------------------- 18 Sg 1 -1.156568574494980e+02 -1.156568574494992e+02 1.23634e-12 4.31598e-10 2 7.022113615388895e+01 7.022113615385946e+01 2.94875e-11 4.63274e-11 3 -1.026350064128626e+02 -1.026350064128156e+02 4.70237e-11 9.46017e-11 ----------------------------------------------------------------------------------------------------- 19 Sg 1 8.705272313750605e+01 8.705272313752474e+01 1.86873e-11 1.31593e-10 2 -1.502884441551535e+01 -1.502884441547798e+01 3.73639e-11 1.96501e-10 3 8.815072910186598e+01 8.815072910190919e+01 4.32152e-11 2.19799e-10 ----------------------------------------------------------------------------------------------------- 20 Sg 1 -6.883626923030175e-01 -6.883626923183835e-01 1.53660e-11 2.33340e-10 2 2.416819875836189e+01 2.416819875834109e+01 2.07940e-11 6.39915e-11 3 8.377175307274623e+00 8.377175307277131e+00 2.50822e-12 6.48921e-11 ----------------------------------------------------------------------------------------------------- 21 Sg 1 -2.354552056204922e+02 -2.354552056204597e+02 3.24576e-11 2.67505e-10 2 -1.714096571696415e+02 -1.714096571694645e+02 1.76954e-10 7.70513e-11 3 3.494823537929711e+02 3.494823537929733e+02 2.21689e-12 2.36963e-09 * ----------------------------------------------------------------------------------------------------- 22 Sg 1 6.606209926446523e+02 6.606209926446777e+02 2.53522e-11 5.57066e-12 2 -5.726889801795272e+02 -5.726889801795087e+02 1.85310e-11 3.55158e-10 3 -4.660352860856404e+01 -4.660352860856938e+01 5.33618e-12 3.48308e-10 ----------------------------------------------------------------------------------------------------- 23 Sg 1 -7.881182297867426e-01 -7.881182297902455e-01 3.50286e-12 1.04941e-10 2 1.209704464198918e+01 1.209704464203291e+01 4.37215e-11 8.06821e-11 3 -7.040545528075830e-01 -7.040545528084670e-01 8.83960e-13 8.13991e-11 ----------------------------------------------------------------------------------------------------- 24 Sg 1 8.774043744388884e+00 8.774043744428885e+00 4.00018e-11 4.14177e-10 2 -3.356264508395007e+02 -3.356264508394926e+02 8.12861e-12 1.60519e-08 * 3 5.040801695223869e+02 5.040801695223651e+02 2.18279e-11 8.08598e-10 ----------------------------------------------------------------------------------------------------- 25 Sg 1 -1.426946342526039e+01 -1.426946342521009e+01 5.02993e-11 1.99353e-10 2 2.866167120644938e+01 2.866167120644324e+01 6.13909e-12 1.00293e-10 3 1.464299381464686e+01 1.464299381462763e+01 1.92362e-11 1.26066e-10 ----------------------------------------------------------------------------------------------------- 26 Sg 1 -5.224480377474350e+01 -5.224480377476425e+01 2.07478e-11 1.24174e-10 2 1.497993228557705e+02 1.497993228557871e+02 1.65699e-11 8.47081e-10 * 3 -6.048622831584166e+01 -6.048622831584176e+01 9.23706e-14 4.75708e-11 ----------------------------------------------------------------------------------------------------- 27 Sg 1 3.466035200193498e+01 3.466035200195535e+01 2.03642e-11 1.41611e-10 2 -1.112699883507612e+02 -1.112699883507156e+02 4.56026e-11 4.95774e-10 3 8.490676576062037e+01 8.490676576060220e+01 1.81757e-11 1.87583e-12 ----------------------------------------------------------------------------------------------------- 28 Sg 1 -4.168908702681443e+01 -4.168908702682095e+01 6.52278e-12 2.82064e-10 2 5.525651993895750e+01 5.525651993895373e+01 3.77298e-12 4.05826e-10 3 1.140059924306119e+01 1.140059924307496e+01 1.37721e-11 2.04228e-11 ----------------------------------------------------------------------------------------------------- 29 Sg 1 -5.345758361372954e+02 -5.345758361374253e+02 1.29944e-10 2.75577e-10 2 8.943878658290201e+02 8.943878658291205e+02 1.00385e-10 7.52379e-10 3 -3.249534569387573e+02 -3.249534569387217e+02 3.55271e-11 1.72292e-10 ----------------------------------------------------------------------------------------------------- 30 Sg 1 1.757326574347759e+01 1.757326574346538e+01 1.22071e-11 2.07995e-09 * 2 3.834827649037541e+01 3.834827649038641e+01 1.09992e-11 6.46168e-11 3 2.335923074849643e+01 2.335923074851653e+01 2.00977e-11 3.12319e-11 ----------------------------------------------------------------------------------------------------- 31 Sg 1 6.181634123093693e+01 6.181634123094340e+01 6.47304e-12 1.30306e-10 2 5.853581260710270e+01 5.853581260711502e+01 1.23208e-11 6.86278e-10 3 1.141381667988459e+02 1.141381667988428e+02 3.16902e-12 7.47917e-11 ----------------------------------------------------------------------------------------------------- 32 Sg 1 7.217884360014986e+01 7.217884360017607e+01 2.62048e-11 9.25695e-11 2 4.801800906312840e+00 4.801800906300270e+00 1.25704e-11 1.02189e-10 3 7.581542424972915e+01 7.581542424977505e+01 4.59011e-11 1.35003e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 10, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.80171e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Si | a0 = 3.05308818817 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -7.648595177835578e+01 -7.648595177835767e+01 1.89004e-12 5.99130e-11 2 -1.754996783741578e+02 -1.754996783741633e+02 5.51381e-12 1.80762e-11 3 -1.826531675695268e+02 -1.826531675695285e+02 1.70530e-12 9.37632e-11 ----------------------------------------------------------------------------------------------------- 2 Si 1 1.125257893603098e+02 1.125257893603108e+02 9.94760e-13 2.67448e-11 2 5.128801213251788e+01 5.128801213251319e+01 4.68958e-12 1.72093e-11 3 -6.649778114866028e+01 -6.649778114866828e+01 8.00071e-12 4.14104e-11 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.292629846200118e+02 1.292629846200110e+02 8.52651e-13 5.90319e-11 2 -7.512670851296868e+00 -7.512670851299126e+00 2.25864e-12 3.37144e-11 3 -4.461319676213585e+01 -4.461319676212476e+01 1.10916e-11 1.32289e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -8.421208670922533e+01 -8.421208670922759e+01 2.25953e-12 1.59389e-09 * 2 7.368298787251217e+01 7.368298787250552e+01 6.65068e-12 1.00755e-11 3 1.652125648852652e+02 1.652125648852833e+02 1.80478e-11 3.63514e-11 ----------------------------------------------------------------------------------------------------- 5 Si 1 -8.187404846315366e+01 -8.187404846314631e+01 7.34701e-12 4.08846e-11 2 1.014757276610324e+01 1.014757276610101e+01 2.22755e-12 2.23643e-11 3 -8.161395802277619e+01 -8.161395802277359e+01 2.60059e-12 2.67789e-10 ----------------------------------------------------------------------------------------------------- 6 Si 1 1.365902409441195e+02 1.365902409441258e+02 6.36646e-12 1.07320e-10 2 -2.224283879869333e+02 -2.224283879869367e+02 3.38218e-12 5.95719e-11 3 -6.957163759765184e+01 -6.957163759764894e+01 2.89901e-12 6.67626e-11 ----------------------------------------------------------------------------------------------------- 7 Si 1 6.974475922070985e+01 6.974475922070236e+01 7.48912e-12 1.11740e-10 2 4.672897779376862e+00 4.672897779376854e+00 7.99361e-15 2.01803e-11 3 9.264989008911355e+01 9.264989008911328e+01 2.70006e-13 6.50431e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 -9.785485042729694e+01 -9.785485042729489e+01 2.04636e-12 5.51907e-10 * 2 -6.924071376770358e+01 -6.924071376769997e+01 3.60956e-12 4.91696e-12 3 -8.021635372610982e+01 -8.021635372611421e+01 4.39115e-12 7.52038e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 -3.957119323232020e+01 -3.957119323231854e+01 1.66267e-12 6.32525e-11 2 -6.683054273736623e+01 -6.683054273736202e+01 4.20641e-12 7.90266e-11 3 -4.591913553155396e+01 -4.591913553155045e+01 3.51008e-12 7.40386e-12 ----------------------------------------------------------------------------------------------------- 10 Si 1 8.423770808115174e+01 8.423770808115110e+01 6.39488e-13 2.52953e-11 2 1.997700034480888e+01 1.997700034481617e+01 7.28662e-12 4.81535e-11 3 -3.247160275182478e+01 -3.247160275182291e+01 1.86162e-12 2.91251e-11 ----------------------------------------------------------------------------------------------------- 11 Si 1 5.360882840037478e+01 5.360882840037084e+01 3.93641e-12 1.29603e-11 2 8.881339613491349e+01 8.881339613493573e+01 2.22400e-11 1.08940e-10 3 -1.093725728154832e+02 -1.093725728154947e+02 1.15818e-11 6.43752e-11 ----------------------------------------------------------------------------------------------------- 12 Si 1 -2.789164316012988e+01 -2.789164316014407e+01 1.41895e-11 4.01918e-11 2 5.474613823467246e+01 5.474613823465078e+01 2.16787e-11 1.03483e-10 3 8.044925819522561e+01 8.044925819522874e+01 3.12639e-12 3.89093e-11 ----------------------------------------------------------------------------------------------------- 13 Si 1 -2.012794302925418e+02 -2.012794302925798e+02 3.80282e-11 1.99861e-10 2 1.277027890211962e+02 1.277027890211946e+02 1.60583e-12 4.84874e-11 3 -9.266659640440918e+01 -9.266659640439869e+01 1.04876e-11 3.91651e-11 ----------------------------------------------------------------------------------------------------- 14 Si 1 2.220718880221409e+01 2.220718880221297e+01 1.12266e-12 6.32738e-11 2 1.877394206217178e+01 1.877394206217201e+01 2.38032e-13 2.01759e-10 3 3.551425682391511e-01 3.551425682406711e-01 1.52001e-12 9.33303e-12 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.568823546850511e+02 1.568823546850506e+02 4.54747e-13 3.17897e-10 2 1.719435551312878e+02 1.719435551312936e+02 5.76961e-12 2.71712e-10 3 -3.097733568086819e+00 -3.097733568094546e+00 7.72760e-12 3.72173e-11 ----------------------------------------------------------------------------------------------------- 16 Si 1 -3.638934769877776e+01 -3.638934769876043e+01 1.73301e-11 3.53950e-10 2 3.296303675175642e+01 3.296303675175536e+01 1.05871e-12 1.07590e-10 3 -4.762297958604753e+01 -4.762297958605874e+01 1.12053e-11 1.22284e-11 ----------------------------------------------------------------------------------------------------- 17 Si 1 -2.097373373680651e+02 -2.097373373680687e+02 3.58114e-12 3.69766e-11 2 -5.790404757007227e+01 -5.790404757007947e+01 7.19780e-12 1.77778e-11 3 -3.521078676303151e+01 -3.521078676300867e+01 2.28368e-11 4.00249e-11 ----------------------------------------------------------------------------------------------------- 18 Si 1 -3.124685529049484e+01 -3.124685529049022e+01 4.61853e-12 2.26166e-11 2 1.152594769689243e+02 1.152594769689154e+02 8.93863e-12 1.43558e-10 3 -1.679313746233506e+02 -1.679313746233471e+02 3.43903e-12 1.38812e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 1.203121911044118e+02 1.203121911044126e+02 8.66862e-13 4.29452e-11 2 -1.436904343275759e+02 -1.436904343275964e+02 2.05773e-11 1.16444e-10 3 3.116797391195425e+02 3.116797391196270e+02 8.44693e-11 1.96792e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 -3.133017814459438e+01 -3.133017814459402e+01 3.69482e-13 3.29965e-09 * 2 3.455555726633376e+01 3.455555726633338e+01 3.83693e-13 3.01910e-11 3 3.188986666068422e+00 3.188986666074053e+00 5.63105e-12 1.31894e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 -3.995782899626325e+01 -3.995782899625875e+01 4.49063e-12 9.96110e-11 2 -3.107997579014002e+01 -3.107997579013719e+01 2.83151e-12 8.27498e-11 3 -7.892560660955232e+01 -7.892560660954675e+01 5.57066e-12 8.18403e-11 ----------------------------------------------------------------------------------------------------- 22 Si 1 1.174191456758595e+02 1.174191456758634e+02 3.92220e-12 1.26477e-10 2 -1.078049622933544e+02 -1.078049622933554e+02 1.02318e-12 1.94120e-11 3 1.613883768471064e+02 1.613883768470929e+02 1.34435e-11 1.01721e-10 ----------------------------------------------------------------------------------------------------- 23 Si 1 5.572698407748507e+01 5.572698407747517e+01 9.89786e-12 1.95968e-11 2 -3.825943572253319e+00 -3.825943572250391e+00 2.92788e-12 2.91793e-11 3 4.127303461017551e+01 4.127303461016874e+01 6.77858e-12 1.45420e-10 ----------------------------------------------------------------------------------------------------- 24 Si 1 1.001337000410610e+02 1.001337000410588e+02 2.21689e-12 4.92122e-11 2 -1.801879673957928e+01 -1.801879673957641e+01 2.86349e-12 1.01977e-10 3 4.548486640987718e+01 4.548486640987632e+01 8.66862e-13 2.83293e-11 ----------------------------------------------------------------------------------------------------- 25 Si 1 -7.838642267828403e+01 -7.838642267829073e+01 6.69331e-12 2.03670e-10 2 3.497152141901979e+01 3.497152141902207e+01 2.27374e-12 8.05542e-11 3 9.228828626536119e+01 9.228828626536166e+01 4.68958e-13 9.86233e-12 ----------------------------------------------------------------------------------------------------- 26 Si 1 -3.809349234419756e+01 -3.809349234421585e+01 1.82894e-11 2.91465e-11 2 -8.158203366332504e+00 -8.158203366333618e+00 1.11378e-12 2.10960e-11 3 -5.678358514470147e+01 -5.678358514470094e+01 5.25802e-13 2.18208e-11 ----------------------------------------------------------------------------------------------------- 27 Si 1 -5.294151838280774e+01 -5.294151838281081e+01 3.06954e-12 3.56266e-11 2 5.247527309747949e+01 5.247527309747711e+01 2.38032e-12 3.93072e-11 3 7.640923271099602e-01 7.640923271051357e-01 4.82447e-12 5.09506e-10 * ----------------------------------------------------------------------------------------------------- 28 Si 1 -1.240689534193948e+01 -1.240689534193006e+01 9.42357e-12 1.34541e-11 2 -6.348789214050136e+00 -6.348789214041101e+00 9.03455e-12 2.49241e-11 3 5.856786496879419e+00 5.856786496875324e+00 4.09450e-12 3.70246e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 -2.728938102648478e+02 -2.728938102648327e+02 1.51203e-11 1.15620e-10 2 -1.381829329054421e+02 -1.381829329054486e+02 6.48015e-12 1.32758e-10 3 1.101466154489428e+02 1.101466154489305e+02 1.23208e-11 8.03908e-11 ----------------------------------------------------------------------------------------------------- 30 Si 1 2.188272831423132e+02 2.188272831422871e+02 2.60911e-11 1.76357e-10 2 1.731285168983615e+02 1.731285168983453e+02 1.62004e-11 2.23054e-10 3 1.324482508918567e+01 1.324482508917021e+01 1.54614e-11 6.34213e-11 ----------------------------------------------------------------------------------------------------- 31 Si 1 9.724301438926826e+00 9.724301438920580e+00 6.24567e-12 4.22169e-11 2 -1.069151412737270e+01 -1.069151412737841e+01 5.71099e-12 5.30722e-11 3 1.529884584352133e+01 1.529884584352572e+01 4.39293e-12 2.31832e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 2.534943097929543e+01 2.534943097930164e+01 6.21014e-12 1.19428e-10 2 2.115919742194490e+00 2.115919742184820e+00 9.67004e-12 7.30922e-11 3 5.588675776328827e+01 5.588675776330633e+01 1.80620e-11 1.15676e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = --------------------------------- = 4.57014e-12 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Sm | a0 = 5.44603824615 | (Configuration in file "config-Sm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sm 1 -8.931679973755470e+00 -8.931679973757564e+00 2.09432e-12 9.89964e-12 2 -3.150477362195264e+00 -3.150477362197926e+00 2.66187e-12 2.35305e-11 3 -6.962847649276218e+00 -6.962847649279801e+00 3.58380e-12 6.87628e-12 ----------------------------------------------------------------------------------------------------- 2 Sm 1 4.927366789941692e+00 4.927366789943208e+00 1.51612e-12 1.43485e-11 2 5.694715139596707e+00 5.694715139596554e+00 1.52767e-13 1.31557e-11 3 -4.417733795380453e+00 -4.417733795382567e+00 2.11386e-12 1.09850e-11 ----------------------------------------------------------------------------------------------------- 3 Sm 1 6.641059701353411e+00 6.641059701355903e+00 2.49134e-12 2.21343e-11 2 -4.108194044547766e+00 -4.108194044547641e+00 1.25233e-13 5.86198e-12 3 1.064310924865985e+01 1.064310924865941e+01 4.36984e-13 2.40643e-11 ----------------------------------------------------------------------------------------------------- 4 Sm 1 -5.420668683774854e-01 -5.420668683759302e-01 1.55520e-12 1.36732e-11 2 -1.776147786681185e-01 -1.776147786673875e-01 7.31054e-13 7.02521e-12 3 1.147003666237066e-01 1.147003666225262e-01 1.18038e-12 1.77654e-12 ----------------------------------------------------------------------------------------------------- 5 Sm 1 1.664940115356894e-01 1.664940115303871e-01 5.30220e-12 6.84103e-12 2 -1.474221216210866e-01 -1.474221216202720e-01 8.14543e-13 9.51764e-12 3 -2.724665069762451e+00 -2.724665069773545e+00 1.10942e-11 1.58518e-11 ----------------------------------------------------------------------------------------------------- 6 Sm 1 -5.649072372588985e-01 -5.649072372590430e-01 1.44551e-13 9.07885e-12 2 3.596263594360790e-01 3.596263594372143e-01 1.13537e-12 7.29589e-12 3 -5.958208071221084e-01 -5.958208071201309e-01 1.97753e-12 4.60210e-12 ----------------------------------------------------------------------------------------------------- 7 Sm 1 9.712920619053466e-01 9.712920619050501e-01 2.96430e-13 2.62823e-12 2 -6.180807514579759e-01 -6.180807514582233e-01 2.47358e-13 2.81963e-12 3 1.774184269799556e+00 1.774184269798344e+00 1.21148e-12 1.05527e-11 ----------------------------------------------------------------------------------------------------- 8 Sm 1 4.615991635490736e+00 4.615991635490664e+00 7.19425e-14 4.51195e-12 2 -3.078970600158282e+00 -3.078970600156301e+00 1.98064e-12 1.69320e-10 * 3 -1.146392783567220e+00 -1.146392783568451e+00 1.23102e-12 6.35139e-11 ----------------------------------------------------------------------------------------------------- 9 Sm 1 -3.290690984255281e+00 -3.290690984258019e+00 2.73870e-12 7.64055e-12 2 -3.366893928748325e+00 -3.366893928749457e+00 1.13243e-12 2.99827e-11 3 -2.752231316136588e+00 -2.752231316134285e+00 2.30305e-12 9.54747e-12 ----------------------------------------------------------------------------------------------------- 10 Sm 1 4.406626434345442e+00 4.406626434345088e+00 3.54383e-13 3.88578e-12 2 2.228292164317964e+00 2.228292164317501e+00 4.63629e-13 1.28262e-11 3 -1.962376769990439e+00 -1.962376769995114e+00 4.67448e-12 1.58831e-11 ----------------------------------------------------------------------------------------------------- 11 Sm 1 -3.451835494090949e+00 -3.451835494091828e+00 8.78853e-13 1.69735e-11 2 1.970134195962325e+00 1.970134195963362e+00 1.03717e-12 2.61193e-11 3 -2.325310386714099e+00 -2.325310386714259e+00 1.59428e-13 6.14442e-12 ----------------------------------------------------------------------------------------------------- 12 Sm 1 -2.027240108769748e+00 -2.027240108765334e+00 4.41469e-12 3.05227e-11 2 2.897960452280416e+00 2.897960452281046e+00 6.30607e-13 1.87583e-11 3 5.303803000352006e+00 5.303803000351910e+00 9.59233e-14 8.37375e-12 ----------------------------------------------------------------------------------------------------- 13 Sm 1 -4.727370102414592e+00 -4.727370102413762e+00 8.30447e-13 1.25215e-11 2 -5.130525435174245e+00 -5.130525435177183e+00 2.93809e-12 8.57803e-12 3 -3.370407257272023e+00 -3.370407257274457e+00 2.43361e-12 3.83071e-11 ----------------------------------------------------------------------------------------------------- 14 Sm 1 9.140529983206541e+00 9.140529983205827e+00 7.14095e-13 1.17737e-11 2 3.735681762776083e+00 3.735681762776675e+00 5.92415e-13 1.22036e-11 3 -6.917454532975674e+00 -6.917454532978382e+00 2.70806e-12 2.57279e-11 ----------------------------------------------------------------------------------------------------- 15 Sm 1 3.538086180647375e+00 3.538086180650184e+00 2.80886e-12 5.97566e-12 2 -1.885243476559513e+00 -1.885243476559584e+00 7.17204e-14 2.65454e-12 3 3.447550477362610e+00 3.447550477359878e+00 2.73204e-12 6.71152e-12 ----------------------------------------------------------------------------------------------------- 16 Sm 1 -8.075893273146962e+00 -8.075893273146226e+00 7.35412e-13 3.27240e-11 2 3.155320121479062e+00 3.155320121477112e+00 1.95044e-12 1.24447e-11 3 8.301345746717939e+00 8.301345746720882e+00 2.94342e-12 1.41807e-11 ----------------------------------------------------------------------------------------------------- 17 Sm 1 -2.023336808205336e+00 -2.023336808203798e+00 1.53744e-12 2.53908e-11 2 -1.773906790223199e+00 -1.773906790223590e+00 3.91021e-13 1.18858e-11 3 8.625042699924570e-01 8.625042699891510e-01 3.30602e-12 6.85862e-12 ----------------------------------------------------------------------------------------------------- 18 Sm 1 -9.676770828439820e-01 -9.676770828492359e-01 5.25391e-12 1.15680e-11 2 8.418867672534229e-01 8.418867672526239e-01 7.99028e-13 1.38878e-12 3 5.536479155196097e-01 5.536479155222206e-01 2.61091e-12 9.48452e-12 ----------------------------------------------------------------------------------------------------- 19 Sm 1 -5.213317924912259e-02 -5.213317924353510e-02 5.58749e-12 4.56662e-12 2 4.581733836996756e-01 4.581733836995150e-01 1.60594e-13 1.50521e-11 3 9.357782955694286e-01 9.357782955675736e-01 1.85496e-12 1.08785e-11 ----------------------------------------------------------------------------------------------------- 20 Sm 1 -1.662770439007125e+00 -1.662770439003481e+00 3.64464e-12 1.18876e-11 2 -1.211287596274683e+00 -1.211287596273963e+00 7.19425e-13 9.69980e-12 3 3.035632376121201e+00 3.035632376120531e+00 6.69687e-13 3.71259e-12 ----------------------------------------------------------------------------------------------------- 21 Sm 1 1.477397268629506e+00 1.477397268629698e+00 1.92291e-13 3.89744e-11 2 -1.412388999884624e+00 -1.412388999890974e+00 6.35003e-12 8.85869e-12 3 -2.208958647535848e+00 -2.208958647539671e+00 3.82316e-12 4.99067e-12 ----------------------------------------------------------------------------------------------------- 22 Sm 1 1.311232341044340e-01 1.311232341051006e-01 6.66606e-13 1.95808e-11 2 2.051282597484152e+00 2.051282597480565e+00 3.58646e-12 1.25056e-11 3 -2.357495346991578e+00 -2.357495346991482e+00 9.59233e-14 1.05160e-11 ----------------------------------------------------------------------------------------------------- 23 Sm 1 8.174487391091297e-01 8.174487391081592e-01 9.70557e-13 6.43807e-12 2 -2.077996723781474e+00 -2.077996723789132e+00 7.65832e-12 4.97322e-11 3 1.455502695926557e+00 1.455502695927474e+00 9.16822e-13 1.61415e-11 ----------------------------------------------------------------------------------------------------- 24 Sm 1 -3.240069091273153e+00 -3.240069091256395e+00 1.67586e-11 1.75208e-10 * 2 -9.251139845425738e-01 -9.251139845393612e-01 3.21254e-12 2.74582e-10 * 3 1.042902237498718e+00 1.042902237498044e+00 6.73683e-13 3.13727e-12 ----------------------------------------------------------------------------------------------------- 25 Sm 1 6.029243709593657e-01 6.029243709581005e-01 1.26521e-12 3.76473e-11 2 2.697615269604973e+00 2.697615269602552e+00 2.42073e-12 2.17386e-11 3 -3.812483039661088e-01 -3.812483039651589e-01 9.49962e-13 1.63823e-11 ----------------------------------------------------------------------------------------------------- 26 Sm 1 -5.801374252799396e+00 -5.801374252803914e+00 4.51816e-12 1.85354e-11 2 1.547573683698939e+00 1.547573683699860e+00 9.20819e-13 1.38622e-12 3 -4.941362931317995e+00 -4.941362931318036e+00 4.08562e-14 2.10427e-10 * ----------------------------------------------------------------------------------------------------- 27 Sm 1 -1.163713079715007e+00 -1.163713079712660e+00 2.34679e-12 1.16627e-11 2 -1.318998173634479e-01 -1.318998173677539e-01 4.30603e-12 7.94093e-12 3 8.018744909108745e-01 8.018744909122236e-01 1.34914e-12 6.76403e-12 ----------------------------------------------------------------------------------------------------- 28 Sm 1 3.875595374012857e-01 3.875595374002359e-01 1.04983e-12 6.17782e-11 2 -3.595879062946228e-01 -3.595879062921989e-01 2.42389e-12 2.03034e-11 3 -1.083871157372455e-01 -1.083871157378240e-01 5.78468e-13 2.94402e-12 ----------------------------------------------------------------------------------------------------- 29 Sm 1 -3.116531544777726e+00 -3.116531544776688e+00 1.03784e-12 5.60125e-11 2 -9.485322988388024e+00 -9.485322988387598e+00 4.26326e-13 1.02673e-12 3 -9.465034604637676e+00 -9.465034604638255e+00 5.79092e-13 2.53504e-11 ----------------------------------------------------------------------------------------------------- 30 Sm 1 3.481817875182609e+00 3.481817875182787e+00 1.78080e-13 1.15636e-11 2 2.852186564752625e+00 2.852186564757210e+00 4.58522e-12 1.64055e-11 3 -2.191585069660170e+00 -2.191585069659093e+00 1.07780e-12 2.58802e-11 ----------------------------------------------------------------------------------------------------- 31 Sm 1 5.212316417886916e+00 5.212316417887966e+00 1.04983e-12 1.65965e-11 2 2.726794406076891e-01 2.726794406074028e-01 2.86271e-13 2.73326e-11 3 3.898150591381905e+00 3.898150591380202e+00 1.70219e-12 5.91927e-12 ----------------------------------------------------------------------------------------------------- 32 Sm 1 3.121255278240754e+00 3.121255278233646e+00 7.10854e-12 2.50973e-11 2 8.277799402933107e+00 8.277799402934573e+00 1.46549e-12 2.64340e-11 3 1.265862640560750e+01 1.265862640561196e+01 4.46576e-12 1.09441e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.07177e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Sn | a0 = 3.82322978973 | (Configuration in file "config-Sn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 -2.149204541913329e+01 -2.149204541912957e+01 3.71614e-12 1.49250e-11 2 -2.562412295137370e-01 -2.562412295127818e-01 9.55236e-13 4.10111e-12 3 -1.563468041158110e+01 -1.563468041158162e+01 5.24025e-13 9.41824e-12 ----------------------------------------------------------------------------------------------------- 2 Sn 1 -6.815838824216509e+01 -6.815838824216512e+01 2.84217e-14 6.89226e-11 2 8.648115116214605e+01 8.648115116214869e+01 2.64322e-12 1.18945e-11 3 -2.248756444091653e+01 -2.248756444091537e+01 1.15818e-12 6.01368e-11 ----------------------------------------------------------------------------------------------------- 3 Sn 1 -2.781311111836036e+01 -2.781311111836065e+01 2.94875e-13 2.37144e-11 2 -8.433324045541474e+00 -8.433324045544266e+00 2.79243e-12 1.83409e-11 3 6.712999511345939e+01 6.712999511345994e+01 5.54223e-13 7.43228e-12 ----------------------------------------------------------------------------------------------------- 4 Sn 1 -4.342273513002741e+01 -4.342273513002856e+01 1.14397e-12 1.13189e-11 2 -4.113497329584308e+01 -4.113497329583549e+01 7.58860e-12 1.33724e-11 3 6.984624368204873e+00 6.984624368204808e+00 6.48370e-14 1.75788e-11 ----------------------------------------------------------------------------------------------------- 5 Sn 1 1.215901456606382e+02 1.215901456606234e+02 1.48788e-11 3.45040e-11 2 -7.530019993370685e+01 -7.530019993369775e+01 9.09495e-12 1.69820e-11 3 -2.783587938043048e+01 -2.783587938043040e+01 7.46070e-14 3.17396e-10 * ----------------------------------------------------------------------------------------------------- 6 Sn 1 -4.395608850616854e-01 -4.395608850597347e-01 1.95072e-12 7.49090e-12 2 4.437229055964201e-01 4.437229055988880e-01 2.46791e-12 3.88590e-11 3 -1.793510312749991e+01 -1.793510312749944e+01 4.72511e-13 8.83205e-12 ----------------------------------------------------------------------------------------------------- 7 Sn 1 1.345743505662389e+01 1.345743505662779e+01 3.90266e-12 2.82116e-10 * 2 -2.321370982972904e+01 -2.321370982972325e+01 5.78737e-12 2.75051e-11 3 2.204464608627579e+00 2.204464608626988e+00 5.91083e-13 2.03806e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 -2.792947087876074e+01 -2.792947087874874e+01 1.19940e-11 2.69296e-11 2 -4.478573837266079e+00 -4.478573837265359e+00 7.20313e-13 1.35341e-11 3 -1.112611965844725e+01 -1.112611965843825e+01 8.99902e-12 9.43956e-12 ----------------------------------------------------------------------------------------------------- 9 Sn 1 -7.002680999769017e+01 -7.002680999768828e+01 1.89004e-12 2.66311e-11 2 3.978556554777236e+00 3.978556554778034e+00 7.98028e-13 3.23559e-11 3 -6.687265038190191e+01 -6.687265038190016e+01 1.74794e-12 1.95541e-11 ----------------------------------------------------------------------------------------------------- 10 Sn 1 -2.220283738535671e+01 -2.220283738535681e+01 9.94760e-14 4.45652e-11 2 3.163128220974934e+01 3.163128220974585e+01 3.49232e-12 7.84439e-12 3 -1.478118855251163e+01 -1.478118855250511e+01 6.51923e-12 1.35891e-11 ----------------------------------------------------------------------------------------------------- 11 Sn 1 1.038919210146543e+02 1.038919210146517e+02 2.67164e-12 5.74119e-12 2 2.190267748386781e+01 2.190267748387345e+01 5.63460e-12 7.04858e-11 3 7.322369345285648e+01 7.322369345285939e+01 2.91323e-12 3.36513e-11 ----------------------------------------------------------------------------------------------------- 12 Sn 1 2.378958372598802e+00 2.378958372606301e+00 7.49889e-12 3.80833e-11 2 8.673715671001370e+00 8.673715670997629e+00 3.74101e-12 1.50973e-11 3 -1.093692865944563e+01 -1.093692865944526e+01 3.74811e-13 1.60192e-11 ----------------------------------------------------------------------------------------------------- 13 Sn 1 -4.030997112215746e+01 -4.030997112215307e+01 4.39115e-12 5.26938e-11 2 -5.052531556368402e+01 -5.052531556367217e+01 1.18519e-11 2.34621e-11 3 -2.685830367284933e+01 -2.685830367284997e+01 6.39488e-13 4.83951e-11 ----------------------------------------------------------------------------------------------------- 14 Sn 1 3.091532210233824e+01 3.091532210233660e+01 1.64491e-12 1.01949e-10 2 3.559527861761801e+01 3.559527861760677e+01 1.12408e-11 3.43121e-11 3 -8.474144862328661e+00 -8.474144862323298e+00 5.36282e-12 4.08740e-11 ----------------------------------------------------------------------------------------------------- 15 Sn 1 3.944606739286933e+01 3.944606739286690e+01 2.43006e-12 1.04166e-11 2 4.781590941172677e+00 4.781590941174623e+00 1.94600e-12 4.29363e-11 3 4.033704403149793e+01 4.033704403150155e+01 3.61666e-12 9.87583e-11 ----------------------------------------------------------------------------------------------------- 16 Sn 1 3.520157539422870e+01 3.520157539423110e+01 2.39453e-12 4.83524e-11 2 1.731425614395227e-01 1.731425614479351e-01 8.41247e-12 9.66313e-12 3 -6.480860831175944e+01 -6.480860831175922e+01 2.27374e-13 4.29878e-11 ----------------------------------------------------------------------------------------------------- 17 Sn 1 -8.814473684509790e+01 -8.814473684509839e+01 4.97380e-13 3.37081e-11 2 -2.766672819751864e+01 -2.766672819753833e+01 1.96856e-11 2.38423e-11 3 -7.855362168102597e+01 -7.855362168101036e+01 1.56177e-11 4.68958e-12 ----------------------------------------------------------------------------------------------------- 18 Sn 1 -1.059908371174731e+01 -1.059908371175442e+01 7.11609e-12 5.05871e-11 2 5.528897120266369e+01 5.528897120266056e+01 3.12639e-12 6.82121e-11 3 -5.186461848944278e+01 -5.186461848944640e+01 3.61666e-12 2.60059e-12 ----------------------------------------------------------------------------------------------------- 19 Sn 1 6.410447765730612e+01 6.410447765730054e+01 5.58487e-12 8.31335e-12 2 -2.301356177855304e+01 -2.301356177855211e+01 9.27258e-13 2.99401e-10 * 3 1.021303340856072e+02 1.021303340856364e+02 2.91323e-11 1.35543e-10 ----------------------------------------------------------------------------------------------------- 20 Sn 1 -1.753919239739331e+01 -1.753919239739839e+01 5.08393e-12 1.07683e-10 2 -1.084297991734013e+01 -1.084297991733376e+01 6.37712e-12 9.54749e-10 * 3 -1.306656399925918e+00 -1.306656399930485e+00 4.56746e-12 1.18376e-11 ----------------------------------------------------------------------------------------------------- 21 Sn 1 -5.588264569397475e+01 -5.588264569398092e+01 6.16751e-12 1.59787e-10 2 -5.942188491311083e+01 -5.942188491311350e+01 2.67164e-12 6.02967e-11 3 -3.161324120827638e+01 -3.161324120827290e+01 3.48166e-12 4.31548e-11 ----------------------------------------------------------------------------------------------------- 22 Sn 1 5.056328603999247e+01 5.056328603998997e+01 2.50111e-12 3.42411e-11 2 1.323016106268550e+02 1.323016106268475e+02 7.50333e-12 8.55493e-12 3 -9.167898206307096e+01 -9.167898206305802e+01 1.29461e-11 1.38272e-11 ----------------------------------------------------------------------------------------------------- 23 Sn 1 2.303545833032204e+01 2.303545833029940e+01 2.26414e-11 7.80318e-11 2 -8.695331447005358e+01 -8.695331447005617e+01 2.58638e-12 1.88720e-11 3 1.247132388960277e+02 1.247132388960283e+02 6.25278e-13 2.06342e-11 ----------------------------------------------------------------------------------------------------- 24 Sn 1 2.539599248686905e+01 2.539599248686167e+01 7.37543e-12 5.44986e-11 2 -1.388312057842151e+01 -1.388312057841273e+01 8.78053e-12 9.57456e-13 3 6.647740179724775e+01 6.647740179724630e+01 1.44951e-12 3.24860e-11 ----------------------------------------------------------------------------------------------------- 25 Sn 1 -6.986096137243779e+00 -6.986096137239865e+00 3.91420e-12 8.19425e-11 2 -2.463933043009602e+01 -2.463933043009848e+01 2.46203e-12 1.11246e-10 3 -1.551110337273023e+01 -1.551110337272604e+01 4.18687e-12 1.74758e-11 ----------------------------------------------------------------------------------------------------- 26 Sn 1 -5.866128745539132e+01 -5.866128745540767e+01 1.63496e-11 2.59348e-11 2 -2.657525772326478e+00 -2.657525772331260e+00 4.78151e-12 2.10583e-11 3 5.489592353803828e+01 5.489592353804095e+01 2.67875e-12 7.22054e-11 ----------------------------------------------------------------------------------------------------- 27 Sn 1 3.870637178648269e+01 3.870637178647190e+01 1.07931e-11 2.44995e-11 2 -5.439919753936123e-01 -5.439919753831366e-01 1.04757e-11 9.96470e-12 3 4.143454176687249e+00 4.143454176688654e+00 1.40510e-12 1.41540e-11 ----------------------------------------------------------------------------------------------------- 28 Sn 1 -1.122377847644155e+01 -1.122377847644626e+01 4.70379e-12 8.90026e-11 2 3.733968298791082e+01 3.733968298791174e+01 9.16600e-13 5.91101e-11 3 1.590126059786530e+01 1.590126059786184e+01 3.45501e-12 2.80860e-11 ----------------------------------------------------------------------------------------------------- 29 Sn 1 -3.308089997493292e+01 -3.308089997493812e+01 5.20117e-12 3.61595e-11 2 2.714366722047049e+01 2.714366722046571e+01 4.78906e-12 6.91749e-11 3 -5.012585874203354e+01 -5.012585874203445e+01 9.09495e-13 8.14850e-11 ----------------------------------------------------------------------------------------------------- 30 Sn 1 3.509921773758582e+01 3.509921773758622e+01 3.90799e-13 4.23341e-11 2 5.004665139968518e+00 5.004665139968006e+00 5.11591e-13 9.91740e-12 3 2.110951028271759e+01 2.110951028271985e+01 2.26663e-12 3.70015e-11 ----------------------------------------------------------------------------------------------------- 31 Sn 1 4.623498632228557e+01 4.623498632229115e+01 5.57776e-12 1.08410e-09 * 2 -2.232680609365484e+01 -2.232680609365567e+01 8.27782e-13 1.79586e-10 3 2.719183280754837e+01 2.719183280754386e+01 4.50839e-12 1.10667e-11 ----------------------------------------------------------------------------------------------------- 32 Sn 1 -2.610856448385958e+01 -2.610856448385184e+01 7.74136e-12 7.21272e-11 2 2.455186657651613e+01 2.455186657651714e+01 1.01252e-12 6.48832e-11 3 1.962475659791911e+00 1.962475659789634e+00 2.27729e-12 1.93539e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 16, direction = 2: |F_model - F_numer| error = --------------------------------- = 4.85869e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Sr | a0 = 5.36352825165 | (Configuration in file "config-Sr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sr 1 -1.316558836342291e-01 -1.316558836347530e-01 5.23859e-13 5.30231e-12 2 -5.629065256211926e-02 -5.629065256278963e-02 6.70367e-13 3.03477e-12 3 5.746745762147045e-02 5.746745762197166e-02 5.01210e-13 2.58673e-12 ----------------------------------------------------------------------------------------------------- 2 Sr 1 1.141009699870077e+00 1.141009699869777e+00 3.00426e-13 6.36717e-11 * 2 -7.725691275908756e-01 -7.725691275903451e-01 5.30465e-13 3.74956e-12 3 -7.859327004069222e-02 -7.859327004123924e-02 5.47021e-13 9.97118e-12 ----------------------------------------------------------------------------------------------------- 3 Sr 1 -5.492123063795561e-01 -5.492123063798710e-01 3.14859e-13 6.33604e-13 2 -7.520675716171464e-01 -7.520675716164229e-01 7.23532e-13 4.22862e-12 3 -3.615676519096858e-01 -3.615676519093226e-01 3.63209e-13 4.34541e-12 ----------------------------------------------------------------------------------------------------- 4 Sr 1 -4.775477569440163e-01 -4.775477569445829e-01 5.66602e-13 2.33097e-12 2 -6.612362777097960e-01 -6.612362777096191e-01 1.76859e-13 4.29534e-12 3 -1.177117883177084e+00 -1.177117883177005e+00 7.92699e-14 1.13203e-11 ----------------------------------------------------------------------------------------------------- 5 Sr 1 -4.518132456195055e-01 -4.518132456193766e-01 1.28897e-13 2.17448e-12 2 -8.167494904470736e-01 -8.167494904464780e-01 5.95524e-13 2.51599e-12 3 -1.288499771235795e+00 -1.288499771235379e+00 4.16112e-13 5.27933e-12 ----------------------------------------------------------------------------------------------------- 6 Sr 1 7.194920745341815e-01 7.194920745343351e-01 1.53544e-13 2.74747e-12 2 9.098125931836563e-02 9.098125931817806e-02 1.87572e-13 6.81862e-12 3 -4.363254187859176e-01 -4.363254187859320e-01 1.43774e-14 2.35700e-13 ----------------------------------------------------------------------------------------------------- 7 Sr 1 1.116614452051811e+00 1.116614452052003e+00 1.92069e-13 1.06914e-12 2 -1.095047034276791e+00 -1.095047034276895e+00 1.04139e-13 1.48983e-11 3 5.824342370014469e-01 5.824342370014942e-01 4.72955e-14 1.64280e-12 ----------------------------------------------------------------------------------------------------- 8 Sr 1 -1.064384315294801e+00 -1.064384315295435e+00 6.34381e-13 2.48535e-12 2 1.880301128304920e+00 1.880301128306252e+00 1.33205e-12 1.69376e-12 3 9.356291782749367e-01 9.356291782744396e-01 4.97158e-13 4.93638e-12 ----------------------------------------------------------------------------------------------------- 9 Sr 1 -9.185106405492692e-01 -9.185106405491168e-01 1.52434e-13 1.28142e-12 2 8.837710377414949e-01 8.837710377416585e-01 1.63647e-13 1.60472e-12 3 1.068644316657783e-02 1.068644316634850e-02 2.29334e-13 1.78808e-12 ----------------------------------------------------------------------------------------------------- 10 Sr 1 2.294029511970780e-01 2.294029511982586e-01 1.18064e-12 3.49645e-12 2 -9.548084034823992e-02 -9.548084034810399e-02 1.35933e-13 1.22612e-12 3 2.256130007814998e-01 2.256130007816101e-01 1.10328e-13 1.14950e-12 ----------------------------------------------------------------------------------------------------- 11 Sr 1 4.675054734483581e-01 4.675054734489290e-01 5.70821e-13 3.94479e-12 2 5.717724414344278e-01 5.717724414345536e-01 1.25788e-13 3.59957e-12 3 -6.083686684765326e-01 -6.083686684762837e-01 2.48912e-13 6.67888e-12 ----------------------------------------------------------------------------------------------------- 12 Sr 1 -4.619504741752101e-02 -4.619504741232090e-02 5.20012e-12 5.11653e-12 2 3.485400177335763e-01 3.485400177330876e-01 4.88776e-13 2.33863e-12 3 -5.363504450550265e-01 -5.363504450551870e-01 1.60538e-13 1.60638e-12 ----------------------------------------------------------------------------------------------------- 13 Sr 1 -7.518301545901921e-01 -7.518301545901001e-01 9.20375e-14 3.37197e-12 2 3.110384089820005e-01 3.110384089819319e-01 6.86673e-14 9.61287e-13 3 -3.434191598109645e-02 -3.434191598078552e-02 3.10932e-13 2.60448e-12 ----------------------------------------------------------------------------------------------------- 14 Sr 1 1.691772299783213e-01 1.691772299784765e-01 1.55209e-13 6.10734e-13 2 5.261238150426319e-01 5.261238150416643e-01 9.67670e-13 1.06304e-12 3 -6.071019508606352e-01 -6.071019508603970e-01 2.38254e-13 4.33942e-12 ----------------------------------------------------------------------------------------------------- 15 Sr 1 5.259163553848223e-01 5.259163553846787e-01 1.43552e-13 2.37377e-12 2 -1.695487263317724e+00 -1.695487263317764e+00 3.99680e-14 1.23657e-12 3 1.152586397808956e-02 1.152586397802958e-02 5.99763e-14 6.19065e-12 ----------------------------------------------------------------------------------------------------- 16 Sr 1 -1.276775859824249e+00 -1.276775859823171e+00 1.07780e-12 4.74754e-12 2 4.285777944293107e-01 4.285777944297320e-01 4.21274e-13 3.55251e-11 * 3 -3.064956186596227e-01 -3.064956186580977e-01 1.52500e-12 5.71471e-12 ----------------------------------------------------------------------------------------------------- 17 Sr 1 -1.399046310056795e+00 -1.399046310057029e+00 2.34035e-13 1.91225e-12 2 -1.290346580153751e+00 -1.290346580152306e+00 1.44573e-12 6.42952e-12 3 -5.881185978894542e-01 -5.881185978895968e-01 1.42553e-13 2.54119e-12 ----------------------------------------------------------------------------------------------------- 18 Sr 1 1.781255459399284e+00 1.781255459399497e+00 2.12941e-13 3.06533e-12 2 1.295327151397153e+00 1.295327151398475e+00 1.32228e-12 1.46683e-12 3 8.732714595534844e-01 8.732714595530122e-01 4.72178e-13 6.30838e-11 * ----------------------------------------------------------------------------------------------------- 19 Sr 1 3.113890329168141e-01 3.113890329168512e-01 3.71370e-14 5.51514e-12 2 -5.649607061070170e-01 -5.649607061072113e-01 1.94289e-13 9.47797e-12 3 1.007566735873723e+00 1.007566735873724e+00 1.11022e-15 2.09144e-12 ----------------------------------------------------------------------------------------------------- 20 Sr 1 -1.740784450775797e-01 -1.740784450769927e-01 5.86947e-13 8.12991e-12 2 6.268208540227347e-01 6.268208540223090e-01 4.25660e-13 1.04738e-11 3 3.057357862056194e-01 3.057357862053025e-01 3.16969e-13 1.85524e-12 ----------------------------------------------------------------------------------------------------- 21 Sr 1 5.253277542904429e-01 5.253277542906327e-01 1.89848e-13 1.30007e-12 2 -1.219543966564310e-01 -1.219543966585373e-01 2.10625e-12 7.91427e-12 3 -2.387948260945566e-01 -2.387948260948539e-01 2.97290e-13 2.77517e-12 ----------------------------------------------------------------------------------------------------- 22 Sr 1 2.585628271414840e-01 2.585628271430959e-01 1.61182e-12 3.46284e-12 2 1.102376673923485e+00 1.102376673922609e+00 8.76188e-13 8.11484e-12 3 -8.708288851747572e-01 -8.708288851753746e-01 6.17395e-13 6.42653e-12 ----------------------------------------------------------------------------------------------------- 23 Sr 1 6.483706630532969e-02 6.483706630500968e-02 3.20008e-13 1.86769e-12 2 -9.184996769412782e-01 -9.184996769417220e-01 4.43756e-13 1.59993e-11 3 1.010746176731721e+00 1.010746176731046e+00 6.75016e-13 9.62119e-13 ----------------------------------------------------------------------------------------------------- 24 Sr 1 7.039173629705423e-01 7.039173629706674e-01 1.25122e-13 3.94362e-12 2 -7.525142961864805e-01 -7.525142961886163e-01 2.13585e-12 3.76310e-12 3 -7.586933089198888e-02 -7.586933089268370e-02 6.94819e-13 2.19531e-12 ----------------------------------------------------------------------------------------------------- 25 Sr 1 -4.683190142547106e-01 -4.683190142540909e-01 6.19671e-13 1.19182e-11 2 3.897544605618011e-01 3.897544605619515e-01 1.50435e-13 5.60751e-12 3 1.412658299465882e+00 1.412658299465770e+00 1.11466e-13 2.36344e-12 ----------------------------------------------------------------------------------------------------- 26 Sr 1 6.980110164319452e-01 6.980110164303325e-01 1.61271e-12 1.65024e-12 2 2.729432933514060e-01 2.729432933526439e-01 1.23784e-12 1.54021e-12 3 -5.023810127794728e-01 -5.023810127787399e-01 7.32858e-13 2.38154e-12 ----------------------------------------------------------------------------------------------------- 27 Sr 1 -8.684172146061380e-01 -8.684172146053065e-01 8.31446e-13 5.73874e-12 2 3.219433931138033e-01 3.219433931143600e-01 5.56777e-13 5.50376e-12 3 1.673182633704440e-02 1.673182633889200e-02 1.84761e-12 5.45580e-12 ----------------------------------------------------------------------------------------------------- 28 Sr 1 -4.956997037561497e-01 -4.956997037552096e-01 9.40192e-13 7.41657e-12 2 5.706457820645844e-02 5.706457820712993e-02 6.71491e-13 1.17052e-12 3 3.850338261139743e-01 3.850338261141623e-01 1.87961e-13 4.59016e-12 ----------------------------------------------------------------------------------------------------- 29 Sr 1 -6.229669279966400e-01 -6.229669279974149e-01 7.74936e-13 3.21509e-12 2 -4.634132960596418e-01 -4.634132960600929e-01 4.51084e-13 5.17530e-12 3 -6.786418827640370e-01 -6.786418827643760e-01 3.38951e-13 1.44316e-11 ----------------------------------------------------------------------------------------------------- 30 Sr 1 6.186772929899556e-01 6.186772929888936e-01 1.06193e-12 1.09077e-11 2 1.193990721279287e+00 1.193990721281375e+00 2.08766e-12 3.54383e-12 3 5.877273480537544e-01 5.877273480524963e-01 1.25810e-12 3.43725e-12 ----------------------------------------------------------------------------------------------------- 31 Sr 1 6.420035821844648e-01 6.420035821840864e-01 3.78475e-13 1.88094e-12 2 -8.113586053177746e-01 -8.113586053176808e-01 9.38138e-14 7.02782e-12 3 8.486826055032097e-01 8.486826055027666e-01 4.43090e-13 5.17519e-12 ----------------------------------------------------------------------------------------------------- 32 Sr 1 -2.766468050935613e-01 -2.766468050945464e-01 9.85156e-13 3.13982e-12 2 5.666487864492835e-01 5.666487864475481e-01 1.73539e-12 2.06413e-12 3 1.178868851139209e-01 1.178868851137708e-01 1.50116e-13 1.90277e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.12569e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ta | a0 = 4.67589664459 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 -4.376746966979649e+01 -4.376746966974317e+01 5.33191e-11 1.15342e-10 2 -3.792633657156799e+01 -3.792633657157519e+01 7.19780e-12 7.78329e-11 3 -1.809551717319625e+01 -1.809551717320616e+01 9.91207e-12 2.28155e-11 ----------------------------------------------------------------------------------------------------- 2 Ta 1 -1.390626394833333e+01 -1.390626394829632e+01 3.70068e-11 7.57794e-11 2 7.810785011252727e+01 7.810785011251356e+01 1.37135e-11 9.19158e-11 3 -6.601230448836745e+00 -6.601230448805151e+00 3.15943e-11 2.30207e-11 ----------------------------------------------------------------------------------------------------- 3 Ta 1 6.932741049233780e+01 6.932741049232239e+01 1.54188e-11 5.06617e-11 2 -1.883223901858596e+01 -1.883223901860017e+01 1.42144e-11 6.32383e-11 3 -4.633799806172016e+01 -4.633799806170802e+01 1.21361e-11 1.37547e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -5.000387282011800e+00 -5.000387282017944e+00 6.14442e-12 9.62626e-11 2 -4.061933057196631e+01 -4.061933057196071e+01 5.59908e-12 8.75389e-11 3 7.073745891335493e+01 7.073745891335270e+01 2.23110e-12 5.93730e-11 ----------------------------------------------------------------------------------------------------- 5 Ta 1 4.655041311878960e+01 4.655041311879191e+01 2.30926e-12 5.11875e-11 2 -3.860986423118268e+01 -3.860986423121093e+01 2.82512e-11 1.14099e-10 3 2.152592571310066e+00 2.152592571317812e+00 7.74625e-12 4.87033e-11 ----------------------------------------------------------------------------------------------------- 6 Ta 1 8.770508976659608e+00 8.770508976662034e+00 2.42650e-12 1.06262e-10 2 -1.843453980732208e+01 -1.843453980732533e+01 3.24718e-12 1.80219e-10 3 -4.861033382853303e-01 -4.861033382920449e-01 6.71457e-12 1.96838e-11 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -4.257841419812139e+00 -4.257841419823743e+00 1.16041e-11 9.90106e-11 2 -2.432566238268476e+01 -2.432566238270048e+01 1.57172e-11 1.57225e-10 3 -3.305691273593937e+01 -3.305691273594932e+01 9.94760e-12 4.20357e-11 ----------------------------------------------------------------------------------------------------- 8 Ta 1 8.208103061865677e+01 8.208103061866976e+01 1.29887e-11 4.79190e-11 2 -3.498151298665645e+01 -3.498151298663874e+01 1.77067e-11 3.21307e-11 3 -3.497070200545030e+01 -3.497070200544478e+01 5.52092e-12 1.33262e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 4.767161033412323e+00 4.767161033411177e+00 1.14664e-12 4.43388e-11 2 5.071840563657111e+01 5.071840563657236e+01 1.25056e-12 8.96208e-11 3 -5.037364415954652e+01 -5.037364415956664e+01 2.01226e-11 7.00027e-11 ----------------------------------------------------------------------------------------------------- 10 Ta 1 2.443849370987880e+00 2.443849370993231e+00 5.35083e-12 4.05973e-11 2 -7.977217918865675e+00 -7.977217918866020e+00 3.45501e-13 9.76366e-11 3 -6.723662966712560e+00 -6.723662966711099e+00 1.46105e-12 1.31648e-10 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -3.104092753372389e+01 -3.104092753371248e+01 1.14078e-11 1.51289e-10 2 8.221947637096471e+01 8.221947637094455e+01 2.01652e-11 4.52900e-11 3 -6.754250915898902e+01 -6.754250915898582e+01 3.19744e-12 1.67887e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 1.067712831203824e-01 1.067712831125879e-01 7.79445e-12 5.01553e-11 2 -8.407866136471389e+00 -8.407866136454443e+00 1.69464e-11 2.04109e-10 3 1.111467765752267e+01 1.111467765753188e+01 9.20863e-12 3.87537e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -4.854771127225764e+01 -4.854771127226896e+01 1.13261e-11 2.18755e-10 2 1.685712191515649e+01 1.685712191516486e+01 8.37019e-12 1.15563e-10 3 -6.050351914669004e+01 -6.050351914669262e+01 2.57927e-12 1.33070e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 6.771640143117478e+00 6.771640143099487e+00 1.79909e-11 1.08206e-10 2 5.177396919236244e+00 5.177396919241001e+00 4.75620e-12 9.82112e-11 3 -1.285851820854813e+01 -1.285851820856833e+01 2.01936e-11 3.88223e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 6.740861623011129e+01 6.740861623011050e+01 7.95808e-13 1.61009e-11 2 -2.991284544972499e+01 -2.991284544974399e+01 1.89928e-11 1.40144e-10 3 5.210390814710581e+01 5.210390814705918e+01 4.66258e-11 1.95378e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 -2.788131968525605e+01 -2.788131968524484e+01 1.12088e-11 1.78808e-11 2 3.845288768844568e+01 3.845288768845604e+01 1.03597e-11 9.81970e-11 3 2.015537527538398e+01 2.015537527537950e+01 4.47997e-12 1.16792e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 -5.741165706385439e+01 -5.741165706384164e+01 1.27471e-11 3.46745e-11 2 -4.930680283666259e+00 -4.930680283674224e+00 7.96518e-12 1.10625e-10 3 3.920325422185339e+01 3.920325422184828e+01 5.11591e-12 3.39355e-11 ----------------------------------------------------------------------------------------------------- 18 Ta 1 -4.239251515424880e+01 -4.239251515425547e+01 6.67200e-12 2.84430e-11 2 -3.594321845378214e+01 -3.594321845379132e+01 9.17311e-12 2.94804e-11 3 9.899372250320866e+01 9.899372250321814e+01 9.47864e-12 7.18643e-11 ----------------------------------------------------------------------------------------------------- 19 Ta 1 4.463392395215391e+01 4.463392395218033e+01 2.64180e-11 3.36016e-11 2 -4.950697497304083e+01 -4.950697497302109e+01 1.97318e-11 7.73142e-11 3 1.708599176362311e+01 1.708599176362102e+01 2.09255e-12 6.00764e-11 ----------------------------------------------------------------------------------------------------- 20 Ta 1 -5.154837138771696e+01 -5.154837138770751e+01 9.45022e-12 7.38680e-11 2 2.533093705759487e+01 2.533093705761052e+01 1.56497e-11 1.82322e-10 3 1.732895248572940e+01 1.732895248571860e+01 1.07967e-11 1.20075e-10 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -4.706118115862433e+01 -4.706118115862949e+01 5.15854e-12 4.87717e-11 2 -5.078739807581633e+01 -5.078739807586383e+01 4.74998e-11 7.27454e-11 3 -5.175132622739541e+01 -5.175132622740251e+01 7.09832e-12 1.23435e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 1.462458559418647e+01 1.462458559418569e+01 7.79821e-13 9.15925e-11 2 5.777566687054364e+01 5.777566687051428e+01 2.93596e-11 2.74177e-10 3 1.456866860920762e+01 1.456866860920511e+01 2.50644e-12 3.40599e-11 ----------------------------------------------------------------------------------------------------- 23 Ta 1 3.640122302562870e+01 3.640122302562299e+01 5.70566e-12 8.15348e-11 2 -1.603705724410321e+01 -1.603705724415179e+01 4.85798e-11 3.46816e-11 3 3.786631948396566e+01 3.786631948397424e+01 8.57625e-12 4.42100e-11 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -1.832927251472854e+01 -1.832927251475423e+01 2.56932e-11 1.57559e-10 2 2.827371950481898e+01 2.827371950481844e+01 5.36460e-13 4.47073e-11 3 3.480415142261550e+01 3.480415142262979e+01 1.42961e-11 1.20110e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -4.694836518220785e+01 -4.694836518221490e+01 7.04858e-12 1.69891e-10 2 2.834067751076939e+00 2.834067751106228e+00 2.92886e-11 2.27685e-10 3 -6.507920788973456e+01 -6.507920788972889e+01 5.67013e-12 6.73168e-11 ----------------------------------------------------------------------------------------------------- 26 Ta 1 1.603052777530442e+01 1.603052777529497e+01 9.45377e-12 2.24155e-10 2 2.168579007733796e+01 2.168579007733047e+01 7.48912e-12 4.52225e-11 3 -3.177653389450883e+01 -3.177653389451677e+01 7.94742e-12 2.66880e-11 ----------------------------------------------------------------------------------------------------- 27 Ta 1 3.662439591629222e+01 3.662439591631463e+01 2.24034e-11 8.85478e-11 2 -2.015591914053182e+01 -2.015591914055312e+01 2.12985e-11 5.42535e-11 3 4.390728394450448e+01 4.390728394446134e+01 4.31370e-11 1.19677e-10 ----------------------------------------------------------------------------------------------------- 28 Ta 1 -1.777198029157401e+01 -1.777198029154954e+01 2.44746e-11 9.95268e-10 * 2 2.123810049953712e+01 2.123810049952037e+01 1.67510e-11 5.15215e-11 3 2.490854022573264e+01 2.490854022575449e+01 2.18492e-11 1.79757e-10 ----------------------------------------------------------------------------------------------------- 29 Ta 1 -1.207016199038813e+01 -1.207016199039279e+01 4.65938e-12 1.95870e-10 2 -3.076781003109883e+01 -3.076781003102868e+01 7.01412e-11 6.61409e-11 3 -2.779980519435075e+01 -2.779980519434167e+01 9.07718e-12 1.60110e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 1.559698557776819e+01 1.559698557775765e+01 1.05427e-11 7.81935e-11 2 1.598829088460103e+01 1.598829088461065e+01 9.61542e-12 1.51044e-11 3 -7.758930146371136e+00 -7.758930146332890e+00 3.82459e-11 1.88217e-10 ----------------------------------------------------------------------------------------------------- 31 Ta 1 3.245322780634776e+01 3.245322780630858e+01 3.91864e-11 4.55103e-11 2 -1.471884343521060e+01 -1.471884343518970e+01 2.09006e-11 3.36264e-11 3 6.568574375160674e+00 6.568574375182219e+00 2.15454e-11 6.32081e-11 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -1.665684536034041e+01 -1.665684536032581e+01 1.45945e-11 2.55731e-10 2 3.821560542386621e+01 3.821560542388266e+01 1.64562e-11 6.24709e-11 3 3.021664915599632e+01 3.021664915601181e+01 1.54898e-11 2.34927e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = --------------------------------- = 7.30013e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Tb | a0 = 5.33602046967 | (Configuration in file "config-Tb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tb 1 7.120359250067951e-01 7.120359250184704e-01 1.16752e-11 9.86600e-12 2 -1.120197064920839e+01 -1.120197064920810e+01 2.85993e-13 4.91696e-12 3 -9.586264797565924e+00 -9.586264797560695e+00 5.22959e-12 7.36833e-12 ----------------------------------------------------------------------------------------------------- 2 Tb 1 2.829122681884154e+00 2.829122681884572e+00 4.17888e-13 1.35496e-11 2 1.502404536994748e+00 1.502404536985366e+00 9.38227e-12 1.91089e-11 3 -6.507794057702632e-02 -6.507794058218051e-02 5.15420e-12 1.30369e-11 ----------------------------------------------------------------------------------------------------- 3 Tb 1 -8.392894247151515e+00 -8.392894247154224e+00 2.70894e-12 3.52109e-11 2 -7.268816035622463e+00 -7.268816035617703e+00 4.76064e-12 1.74190e-11 3 -1.178219067235547e+01 -1.178219067235915e+01 3.67884e-12 3.14273e-11 ----------------------------------------------------------------------------------------------------- 4 Tb 1 -9.847888998926849e-01 -9.847888998896549e-01 3.03002e-12 1.74312e-11 2 1.504598084399227e+01 1.504598084399408e+01 1.80655e-12 1.98010e-11 3 1.229151780972465e+01 1.229151780971843e+01 6.22080e-12 2.36908e-09 * ----------------------------------------------------------------------------------------------------- 5 Tb 1 8.247310790523252e-01 8.247310790503036e-01 2.02161e-12 2.53709e-11 2 -1.723649859998218e+00 -1.723649859992485e+00 5.73297e-12 3.90572e-11 3 -6.859081421102876e+00 -6.859081421102077e+00 7.99361e-13 2.14184e-11 ----------------------------------------------------------------------------------------------------- 6 Tb 1 1.258654613562430e+00 1.258654613561256e+00 1.17439e-12 6.05405e-12 2 -5.478824331678010e+00 -5.478824331674101e+00 3.90887e-12 9.36762e-11 3 -5.260778687728026e+00 -5.260778687733728e+00 5.70211e-12 4.77822e-11 ----------------------------------------------------------------------------------------------------- 7 Tb 1 3.056228887447368e+00 3.056228887446330e+00 1.03872e-12 9.74376e-12 2 1.216360972846848e-01 1.216360972794240e-01 5.26081e-12 4.36472e-10 * 3 2.084478622890398e+00 2.084478622894155e+00 3.75699e-12 1.58531e-11 ----------------------------------------------------------------------------------------------------- 8 Tb 1 2.833443590252006e+00 2.833443590247283e+00 4.72289e-12 4.59015e-11 2 -4.009984318905444e+00 -4.009984318910602e+00 5.15854e-12 2.62901e-11 3 4.641454007651660e+00 4.641454007645193e+00 6.46683e-12 5.94529e-11 ----------------------------------------------------------------------------------------------------- 9 Tb 1 -4.775632990782026e+00 -4.775632990781541e+00 4.84945e-13 3.97442e-11 2 -3.535421429868730e+00 -3.535421429865801e+00 2.92966e-12 5.56915e-11 3 9.117431279092029e-01 9.117431279012919e-01 7.91101e-12 2.13610e-11 ----------------------------------------------------------------------------------------------------- 10 Tb 1 9.716292935350636e-01 9.716292935390634e-01 3.99980e-12 4.18796e-11 2 6.751641704108005e+00 6.751641704109283e+00 1.27809e-12 2.60707e-11 3 -3.406295348948499e+00 -3.406295348951976e+00 3.47722e-12 2.42073e-11 ----------------------------------------------------------------------------------------------------- 11 Tb 1 -5.690592808023497e-01 -5.690592808072780e-01 4.92828e-12 7.27148e-11 2 -6.642164788600756e+00 -6.642164788606935e+00 6.17906e-12 3.34692e-11 3 -2.946000148170048e+00 -2.946000148174823e+00 4.77485e-12 1.30047e-11 ----------------------------------------------------------------------------------------------------- 12 Tb 1 -1.544522159067480e+00 -1.544522159055816e+00 1.16638e-11 6.66140e-11 2 2.950455876681259e+00 2.950455876679679e+00 1.58051e-12 2.80043e-12 3 -2.993786160882426e+00 -2.993786160882389e+00 3.68594e-14 1.80505e-11 ----------------------------------------------------------------------------------------------------- 13 Tb 1 -4.385797139539375e+00 -4.385797139543608e+00 4.23306e-12 4.03562e-11 2 8.369230232503089e-01 8.369230232484685e-01 1.84042e-12 4.08512e-11 3 -4.247309871308024e+00 -4.247309871314527e+00 6.50235e-12 3.03526e-11 ----------------------------------------------------------------------------------------------------- 14 Tb 1 2.015552275638749e-01 2.015552275617938e-01 2.08106e-12 6.10538e-11 2 3.030378482931286e-01 3.030378482948632e-01 1.73456e-12 1.17810e-11 3 1.307673021942312e+00 1.307673021949066e+00 6.75393e-12 3.19524e-11 ----------------------------------------------------------------------------------------------------- 15 Tb 1 4.282172929533891e+00 4.282172929543680e+00 9.78950e-12 7.74811e-11 2 8.241984730934931e+00 8.241984730936839e+00 1.90781e-12 8.53717e-12 3 9.147537201573046e+00 9.147537201570470e+00 2.57572e-12 4.34373e-11 ----------------------------------------------------------------------------------------------------- 16 Tb 1 1.445576164742232e+01 1.445576164741548e+01 6.84253e-12 1.95630e-11 2 1.747671354400592e+00 1.747671354403986e+00 3.39373e-12 5.54312e-12 3 -9.636294065597353e+00 -9.636294065598589e+00 1.23634e-12 7.20313e-11 ----------------------------------------------------------------------------------------------------- 17 Tb 1 -4.479061704201719e+00 -4.479061704200219e+00 1.50013e-12 1.01815e-10 2 -7.014273209921233e-01 -7.014273209977860e-01 5.66269e-12 6.84032e-11 3 7.386609042593387e-01 7.386609042604367e-01 1.09801e-12 2.65148e-11 ----------------------------------------------------------------------------------------------------- 18 Tb 1 -1.448067959576268e+00 -1.448067959578964e+00 2.69540e-12 1.77494e-10 2 1.274823673256896e+01 1.274823673256717e+01 1.78701e-12 3.97371e-11 3 4.231838083569789e+00 4.231838083538168e+00 3.16209e-11 4.00080e-11 ----------------------------------------------------------------------------------------------------- 19 Tb 1 4.638365305065058e+00 4.638365305058403e+00 6.65512e-12 5.03766e-11 2 -3.371233279430181e+00 -3.371233279427038e+00 3.14371e-12 5.17009e-11 3 2.394345102627739e+00 2.394345102628384e+00 6.44818e-13 3.83973e-11 ----------------------------------------------------------------------------------------------------- 20 Tb 1 -2.987087521218053e+00 -2.987087521206734e+00 1.13198e-11 5.60121e-11 2 3.188544336719102e+00 3.188544336720383e+00 1.28120e-12 3.89404e-11 3 -5.718509882140259e-01 -5.718509882147512e-01 7.25309e-13 1.47239e-10 ----------------------------------------------------------------------------------------------------- 21 Tb 1 7.438061656105516e+00 7.438061656101983e+00 3.53317e-12 4.71568e-10 * 2 -4.990665615947423e+00 -4.990665615946621e+00 8.02025e-13 7.46656e-11 3 6.340753666721215e+00 6.340753666686449e+00 3.47660e-11 3.31175e-11 ----------------------------------------------------------------------------------------------------- 22 Tb 1 4.873788204321850e+00 4.873788204323307e+00 1.45661e-12 3.42375e-11 2 7.991504027515653e+00 7.991504027514264e+00 1.38911e-12 2.92726e-11 3 -1.104740647498653e+01 -1.104740647498870e+01 2.17426e-12 7.31335e-09 * ----------------------------------------------------------------------------------------------------- 23 Tb 1 1.225737480712885e+01 1.225737480712212e+01 6.73595e-12 1.44986e-11 2 -1.916441044145090e+01 -1.916441044144308e+01 7.81597e-12 8.12683e-11 3 4.985427947791226e+00 4.985427947794161e+00 2.93543e-12 1.64144e-11 ----------------------------------------------------------------------------------------------------- 24 Tb 1 -1.914961462220250e+01 -1.914961462219411e+01 8.38796e-12 3.81206e-12 2 1.653879835348959e+01 1.653879835348706e+01 2.52598e-12 1.97886e-11 3 4.640070581698857e+00 4.640070581701236e+00 2.37943e-12 8.71960e-11 ----------------------------------------------------------------------------------------------------- 25 Tb 1 -6.735603854096595e+00 -6.735603854095637e+00 9.57456e-13 2.28697e-11 2 -5.074970156170389e+00 -5.074970156163601e+00 6.78835e-12 1.15815e-10 3 3.194828078632837e+00 3.194828078651316e+00 1.84790e-11 1.06781e-11 ----------------------------------------------------------------------------------------------------- 26 Tb 1 -1.453981809395153e+01 -1.453981809394612e+01 5.41256e-12 2.13625e-11 2 4.448918359437894e+00 4.448918359435303e+00 2.59082e-12 1.36833e-11 3 7.072992551763837e+00 7.072992551777018e+00 1.31806e-11 2.97478e-11 ----------------------------------------------------------------------------------------------------- 27 Tb 1 5.218622477236091e+00 5.218622477257550e+00 2.14593e-11 9.34044e-11 2 -6.525129313181996e+00 -6.525129313181385e+00 6.11067e-13 6.36575e-11 3 1.869708978511438e+00 1.869708978509224e+00 2.21378e-12 2.31839e-11 ----------------------------------------------------------------------------------------------------- 28 Tb 1 -2.282636435472957e+00 -2.282636435471799e+00 1.15863e-12 2.70184e-12 2 2.902836124823803e+00 2.902836124819833e+00 3.97016e-12 2.28142e-11 3 -8.857794976409693e-01 -8.857794976365700e-01 4.39926e-12 7.04580e-11 ----------------------------------------------------------------------------------------------------- 29 Tb 1 -8.708144932679074e+00 -8.708144932699796e+00 2.07212e-11 3.22924e-11 2 -1.396146455697367e+01 -1.396146455697106e+01 2.60947e-12 2.74950e-10 * 3 -1.576764296014472e+01 -1.576764296012616e+01 1.85558e-11 7.29656e-11 ----------------------------------------------------------------------------------------------------- 30 Tb 1 2.555698422313350e+00 2.555698422329198e+00 1.58478e-11 7.79474e-11 2 3.252049049053337e+00 3.252049049050088e+00 3.24896e-12 8.16613e-11 3 -5.014159922973779e+00 -5.014159922974492e+00 7.13207e-13 7.54152e-12 ----------------------------------------------------------------------------------------------------- 31 Tb 1 1.004295372192666e+01 1.004295372193433e+01 7.66676e-12 3.86109e-11 2 -5.534654454444692e+00 -5.534654454437032e+00 7.66054e-12 1.09661e-10 3 1.047399984160427e+01 1.047399984160755e+01 3.28271e-12 5.31841e-11 ----------------------------------------------------------------------------------------------------- 32 Tb 1 2.532529371276505e+00 2.532529371276639e+00 1.34115e-13 1.59366e-11 2 1.061216355292512e+01 1.061216355292275e+01 2.36966e-12 1.18604e-10 3 1.374288942932388e+01 1.374288942931549e+01 8.39506e-12 3.24700e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 2, direction = 3: |F_model - F_numer| error = --------------------------------- = 7.92004e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Tc | a0 = 4.04326629639 | (Configuration in file "config-Tc.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tc 1 -4.560832330454784e+01 -4.560832330454906e+01 1.22213e-12 1.23649e-10 2 -3.727786019488023e+01 -3.727786019489339e+01 1.31664e-11 7.17719e-11 3 -1.033285133694363e+01 -1.033285133695717e+01 1.35429e-11 7.98003e-10 * ----------------------------------------------------------------------------------------------------- 2 Tc 1 2.966802576302608e+01 2.966802576304140e+01 1.53229e-11 3.08050e-09 * 2 7.162940641478259e+01 7.162940641478122e+01 1.37845e-12 1.32502e-10 3 -4.537085578608616e+00 -4.537085578606976e+00 1.64047e-12 1.43138e-10 ----------------------------------------------------------------------------------------------------- 3 Tc 1 -4.579287109393609e+01 -4.579287109395611e+01 2.00160e-11 1.23533e-09 * 2 -2.128734824025739e+01 -2.128734824025116e+01 6.23146e-12 5.00648e-11 3 7.008387794411686e+01 7.008387794411429e+01 2.57216e-12 8.83205e-11 ----------------------------------------------------------------------------------------------------- 4 Tc 1 -1.016960055579329e+00 -1.016960055576804e+00 2.52509e-12 1.22469e-11 2 1.515585896152582e+01 1.515585896148270e+01 4.31193e-11 6.96154e-11 3 -2.803518034186335e+01 -2.803518034187042e+01 7.06990e-12 9.19833e-11 ----------------------------------------------------------------------------------------------------- 5 Tc 1 5.052837330837761e+01 5.052837330839834e+01 2.07265e-11 7.71934e-11 2 -1.046042433769607e+01 -1.046042433768160e+01 1.44702e-11 5.35376e-11 3 -5.943789027768818e+01 -5.943789027768153e+01 6.64357e-12 5.05906e-12 ----------------------------------------------------------------------------------------------------- 6 Tc 1 4.343446934259924e+01 4.343446934259038e+01 8.85336e-12 6.19451e-11 2 3.969197118490381e+00 3.969197118498848e+00 8.46700e-12 6.48650e-11 3 -4.017256217207368e+01 -4.017256217204278e+01 3.09015e-11 1.15499e-10 ----------------------------------------------------------------------------------------------------- 7 Tc 1 2.327194390291788e+01 2.327194390291013e+01 7.74492e-12 3.20490e-11 2 -2.808311676525607e+01 -2.808311676525225e+01 3.81561e-12 1.46077e-10 3 -9.699632966298185e-01 -9.699632966155316e-01 1.42869e-11 6.09219e-11 ----------------------------------------------------------------------------------------------------- 8 Tc 1 -9.831320991438325e+01 -9.831320991434440e+01 3.88525e-11 8.42846e-11 2 3.200035910051244e+01 3.200035910050094e+01 1.14966e-11 7.95453e-11 3 -9.226716785796839e+00 -9.226716785807762e+00 1.09228e-11 3.98988e-11 ----------------------------------------------------------------------------------------------------- 9 Tc 1 -6.953418401016034e+00 -6.953418400990475e+00 2.55591e-11 8.98162e-11 2 -3.917812837477519e+01 -3.917812837477967e+01 4.48352e-12 4.17160e-11 3 -4.926921054777917e+01 -4.926921054780179e+01 2.26166e-11 9.51985e-11 ----------------------------------------------------------------------------------------------------- 10 Tc 1 -7.548660014942549e+00 -7.548660014925781e+00 1.67688e-11 1.04442e-10 2 7.518931472878930e+00 7.518931472891794e+00 1.28644e-11 5.92522e-11 3 -2.595152251700825e+00 -2.595152251735652e+00 3.48277e-11 1.34819e-09 * ----------------------------------------------------------------------------------------------------- 11 Tc 1 2.570044011419774e+01 2.570044011419948e+01 1.74438e-12 3.82272e-12 2 -3.848484007294447e+01 -3.848484007294287e+01 1.60583e-12 4.80682e-11 3 -3.359388016785799e+00 -3.359388016775306e+00 1.04934e-11 1.81709e-10 ----------------------------------------------------------------------------------------------------- 12 Tc 1 -1.905454873058387e+01 -1.905454873057370e+01 1.01679e-11 3.16653e-11 2 5.716430443093130e+01 5.716430443091752e+01 1.37774e-11 1.96415e-10 3 4.430820257832755e+01 4.430820257833261e+01 5.06617e-12 1.30669e-11 ----------------------------------------------------------------------------------------------------- 13 Tc 1 -8.604178700558295e+00 -8.604178700558254e+00 4.08562e-14 1.96163e-10 2 -1.463989466608900e+01 -1.463989466608009e+01 8.91021e-12 6.05063e-11 3 9.132734929466761e+00 9.132734929472466e+00 5.70566e-12 7.81988e-11 ----------------------------------------------------------------------------------------------------- 14 Tc 1 4.530334611309818e+00 4.530334611309334e+00 4.84057e-13 8.52225e-11 2 4.759127206488787e+00 4.759127206468482e+00 2.03055e-11 3.48219e-11 3 5.507412025838636e+00 5.507412025827005e+00 1.16307e-11 3.97620e-11 ----------------------------------------------------------------------------------------------------- 15 Tc 1 8.587798995946164e+00 8.587798995939012e+00 7.15161e-12 1.42633e-10 2 1.774560282149499e+01 1.774560282147579e+01 1.91989e-11 3.53459e-11 3 -4.461615561131216e+01 -4.461615561131916e+01 6.99885e-12 3.33671e-11 ----------------------------------------------------------------------------------------------------- 16 Tc 1 8.287133314707317e+00 8.287133314700029e+00 7.28839e-12 2.14939e-11 2 2.741897378873956e+01 2.741897378873084e+01 8.72191e-12 1.83437e-10 3 -2.471445870633238e+01 -2.471445870635489e+01 2.25100e-11 4.38050e-11 ----------------------------------------------------------------------------------------------------- 17 Tc 1 -2.894595775768585e+01 -2.894595775768305e+01 2.80309e-12 6.08971e-11 2 -5.281270110814123e+01 -5.281270110814631e+01 5.08038e-12 1.70530e-10 3 1.456406355705134e+01 1.456406355698157e+01 6.97700e-11 7.77387e-11 ----------------------------------------------------------------------------------------------------- 18 Tc 1 -5.590786670970307e+00 -5.590786670966895e+00 3.41238e-12 1.98929e-10 2 9.121713545579848e+01 9.121713545579604e+01 2.44427e-12 2.86349e-11 3 -6.380207458735936e+01 -6.380207458733422e+01 2.51390e-11 6.31175e-11 ----------------------------------------------------------------------------------------------------- 19 Tc 1 -7.196857805624695e+01 -7.196857805628022e+01 3.32676e-11 7.12532e-11 2 -6.035707005098949e+01 -6.035707005102586e+01 3.63656e-11 9.08429e-11 3 7.486620153090772e+01 7.486620153092012e+01 1.24061e-11 4.89848e-11 ----------------------------------------------------------------------------------------------------- 20 Tc 1 4.231615652989641e-01 4.231615653226832e-01 2.37191e-11 4.13704e-11 2 -1.069978119113957e+02 -1.069978119113761e+02 1.95968e-11 3.33813e-10 3 1.137871075757160e+02 1.137871075757362e+02 2.02789e-11 1.14539e-11 ----------------------------------------------------------------------------------------------------- 21 Tc 1 6.795034424704586e+01 6.795034424706778e+01 2.19131e-11 6.29967e-11 2 -5.437973117805798e+01 -5.437973117805158e+01 6.40199e-12 3.83622e-11 3 -4.456611628596193e+01 -4.456611628596416e+01 2.22400e-12 1.06262e-10 ----------------------------------------------------------------------------------------------------- 22 Tc 1 5.590505094996525e+01 5.590505094996017e+01 5.08038e-12 1.53271e-10 2 -2.706992593743334e+01 -2.706992593743052e+01 2.82085e-12 2.42810e-10 3 6.604056763986387e+01 6.604056763986540e+01 1.53477e-12 3.28981e-11 ----------------------------------------------------------------------------------------------------- 23 Tc 1 3.303096392539069e-01 3.303096392592335e-01 5.32652e-12 1.16534e-10 2 -1.124109457993474e+00 -1.124109457978260e+00 1.52141e-11 4.60545e-11 3 -4.063776493213926e+00 -4.063776493210897e+00 3.02958e-12 3.34479e-11 ----------------------------------------------------------------------------------------------------- 24 Tc 1 4.117998665060635e+01 4.117998665060635e+01 0.00000e+00 1.15513e-10 2 6.125208057431941e+01 6.125208057433362e+01 1.42037e-11 2.28781e-10 3 4.236778483478872e+01 4.236778483477977e+01 8.95284e-12 9.18661e-11 ----------------------------------------------------------------------------------------------------- 25 Tc 1 -1.886672110292844e+01 -1.886672110288439e+01 4.40430e-11 4.32980e-09 * 2 9.737078784024699e+01 9.737078784024334e+01 3.65219e-12 2.89987e-10 3 -1.089104455270746e+02 -1.089104455270559e+02 1.87583e-11 2.06967e-10 ----------------------------------------------------------------------------------------------------- 26 Tc 1 -8.863352381581057e+00 -8.863352381585853e+00 4.79616e-12 2.26773e-10 2 4.289511840750287e+01 4.289511840753650e+01 3.36300e-11 8.50306e-11 3 -3.748209161600835e+01 -3.748209161599558e+01 1.27756e-11 1.20160e-10 ----------------------------------------------------------------------------------------------------- 27 Tc 1 2.947177400209949e+01 2.947177400208941e+01 1.00790e-11 1.55289e-11 2 -3.606955305663421e+01 -3.606955305665704e+01 2.28297e-11 1.17986e-10 3 3.457760138099931e+01 3.457760138100458e+01 5.27223e-12 9.01608e-11 ----------------------------------------------------------------------------------------------------- 28 Tc 1 -2.298283357574577e+01 -2.298283357567382e+01 7.19496e-11 3.76271e-10 2 2.451036625556632e+01 2.451036625556710e+01 7.78044e-13 2.92353e-11 3 1.422527632212828e+01 1.422527632212107e+01 7.21379e-12 6.69242e-11 ----------------------------------------------------------------------------------------------------- 29 Tc 1 1.579557465647954e-02 1.579557465696607e-02 4.86531e-13 7.43078e-11 2 -3.035470349476330e+01 -3.035470349474850e+01 1.47971e-11 7.29443e-11 3 3.900696885087218e+01 3.900696885085514e+01 1.70388e-11 2.63896e-11 ----------------------------------------------------------------------------------------------------- 30 Tc 1 2.389426003226724e+01 2.389426003228776e+01 2.05205e-11 1.22970e-10 2 4.811498216591736e+01 4.811498216589590e+01 2.14655e-11 6.17106e-11 3 -5.393712270884568e+01 -5.393712270884468e+01 1.00187e-12 9.61435e-11 ----------------------------------------------------------------------------------------------------- 31 Tc 1 1.067572040537796e+01 1.067572040537441e+01 3.54206e-12 1.82549e-10 2 -5.805795170930955e+01 -5.805795170931365e+01 4.09983e-12 1.94710e-10 3 3.802105268564607e+01 3.802105268562723e+01 1.88365e-11 5.14007e-11 ----------------------------------------------------------------------------------------------------- 32 Tc 1 -3.374452265894766e+01 -3.374452265895545e+01 7.78755e-12 9.33937e-11 2 1.391293854142049e+01 1.391293854141856e+01 1.93445e-12 8.67928e-11 3 2.353939028625522e+01 2.353939028622012e+01 3.51044e-11 1.12973e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = --------------------------------- = 5.60522e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Te | a0 = 3.79572200775 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 -2.349986669605405e+01 -2.349986669605817e+01 4.12470e-12 5.24558e-11 2 -3.494797910364993e+01 -3.494797910365142e+01 1.48503e-12 4.58513e-11 3 -2.012194424041839e+01 -2.012194424041876e+01 3.69482e-13 1.58238e-11 ----------------------------------------------------------------------------------------------------- 2 Te 1 8.984035839830679e+01 8.984035839829902e+01 7.77334e-12 9.27542e-11 2 -4.679966922393005e+01 -4.679966922393146e+01 1.41398e-12 4.64695e-11 3 -3.572578359643670e+01 -3.572578359643905e+01 2.35190e-12 5.53015e-11 ----------------------------------------------------------------------------------------------------- 3 Te 1 5.646502058776563e+01 5.646502058776121e+01 4.41958e-12 9.32161e-11 2 -3.831601885783599e+01 -3.831601885783297e+01 3.01981e-12 7.78613e-11 3 5.430026319334434e-01 5.430026319340795e-01 6.36047e-13 6.76348e-12 ----------------------------------------------------------------------------------------------------- 4 Te 1 -6.986994213977884e+01 -6.986994213978386e+01 5.01643e-12 4.11688e-11 2 3.044617051327419e+01 3.044617051327772e+01 3.53140e-12 4.76348e-11 3 3.922968203911478e+01 3.922968203910177e+01 1.30029e-11 5.89040e-11 ----------------------------------------------------------------------------------------------------- 5 Te 1 -1.109438635732710e+02 -1.109438635732785e+02 7.53175e-12 1.31591e-08 * 2 -1.351563030001216e+02 -1.351563030001264e+02 4.80327e-12 2.62929e-10 * 3 -3.609691412054169e+01 -3.609691412055653e+01 1.48361e-11 5.54436e-11 ----------------------------------------------------------------------------------------------------- 6 Te 1 1.324517317470480e+02 1.324517317470208e+02 2.71427e-11 1.78460e-10 2 1.419496019835641e+02 1.419496019835773e+02 1.32729e-11 9.51076e-10 * 3 -4.887876260877835e+00 -4.887876260875833e+00 2.00195e-12 2.62936e-11 ----------------------------------------------------------------------------------------------------- 7 Te 1 2.012719292529135e+02 2.012719292528800e+02 3.34524e-11 2.13106e-10 2 -4.323574824583859e+01 -4.323574824584621e+01 7.61702e-12 8.83631e-11 3 -1.873856668291050e+02 -1.873856668290731e+02 3.19176e-11 1.68725e-09 * ----------------------------------------------------------------------------------------------------- 8 Te 1 -3.794776342277018e+01 -3.794776342276778e+01 2.40163e-12 2.18208e-11 2 -2.152395505667671e-01 -2.152395505608501e-01 5.91702e-12 7.02542e-11 3 2.335064593989008e+01 2.335064593989196e+01 1.88649e-12 3.37081e-11 ----------------------------------------------------------------------------------------------------- 9 Te 1 -1.197156496318910e+02 -1.197156496318910e+02 4.26326e-14 2.61906e-11 2 6.080840820863950e+01 6.080840820864648e+01 6.98464e-12 6.70752e-12 3 -7.802261110821505e+01 -7.802261110822150e+01 6.45173e-12 1.25340e-11 ----------------------------------------------------------------------------------------------------- 10 Te 1 1.445195185305391e+00 1.445195185311927e+00 6.53610e-12 6.96598e-11 2 -3.117453981753688e+00 -3.117453981751189e+00 2.49933e-12 1.16689e-11 3 3.290373546316850e+00 3.290373546314069e+00 2.78044e-12 1.58398e-11 ----------------------------------------------------------------------------------------------------- 11 Te 1 9.978768131083629e+01 9.978768131082512e+01 1.11697e-11 1.15108e-11 2 3.244393852174910e+01 3.244393852175683e+01 7.73781e-12 1.78062e-11 3 9.689378958972175e+01 9.689378958973961e+01 1.78630e-11 1.71951e-11 ----------------------------------------------------------------------------------------------------- 12 Te 1 -1.267959575794782e+02 -1.267959575794909e+02 1.27329e-11 3.87814e-11 2 1.947378340071594e+01 1.947378340072331e+01 7.36478e-12 6.97185e-11 3 -1.001561049682826e+02 -1.001561049682757e+02 6.86384e-12 5.51950e-11 ----------------------------------------------------------------------------------------------------- 13 Te 1 -5.387552286806993e+01 -5.387552286806217e+01 7.75913e-12 2.73204e-11 2 -4.197529495544096e+01 -4.197529495544617e+01 5.21538e-12 3.10649e-11 3 -1.778816946817285e+01 -1.778816946816997e+01 2.88125e-12 4.10267e-11 ----------------------------------------------------------------------------------------------------- 14 Te 1 5.004645291340932e+01 5.004645291339971e+01 9.60654e-12 2.38813e-11 2 7.227955159558998e+01 7.227955159560659e+01 1.66125e-11 7.83729e-11 3 -3.865363770135708e+01 -3.865363770135868e+01 1.60583e-12 1.24416e-11 ----------------------------------------------------------------------------------------------------- 15 Te 1 3.105482808515310e+01 3.105482808515444e+01 1.33582e-12 1.33319e-10 2 -4.205551015525907e+01 -4.205551015526387e+01 4.80327e-12 1.83817e-11 3 3.569280003488312e+01 3.569280003488723e+01 4.11404e-12 3.63940e-11 ----------------------------------------------------------------------------------------------------- 16 Te 1 -2.959233102621441e+01 -2.959233102621437e+01 4.61853e-14 2.61586e-11 2 4.972554692465943e+01 4.972554692465764e+01 1.79057e-12 5.14504e-11 3 -2.778096914370366e+01 -2.778096914369087e+01 1.27862e-11 9.10205e-12 ----------------------------------------------------------------------------------------------------- 17 Te 1 -6.372044579794359e+01 -6.372044579794258e+01 1.00897e-12 2.61124e-11 2 5.499150783963683e+00 5.499150783962429e+00 1.25322e-12 6.85638e-11 3 -4.667528850779145e+01 -4.667528850778670e+01 4.75353e-12 7.64118e-11 ----------------------------------------------------------------------------------------------------- 18 Te 1 -3.231298464061717e+01 -3.231298464062519e+01 8.02203e-12 2.13447e-11 2 -2.925618052506752e+01 -2.925618052506377e+01 3.75522e-12 4.56417e-11 3 -4.630672667619330e+01 -4.630672667618843e+01 4.86722e-12 2.18705e-11 ----------------------------------------------------------------------------------------------------- 19 Te 1 6.071674826052854e+01 6.071674826053533e+01 6.79279e-12 2.58567e-11 2 6.343888197922131e+00 6.343888197932542e+00 1.04112e-11 2.38343e-11 3 5.167665777495734e+01 5.167665777495961e+01 2.26663e-12 3.14841e-11 ----------------------------------------------------------------------------------------------------- 20 Te 1 -2.092126782754943e+01 -2.092126782755898e+01 9.54969e-12 2.63185e-11 2 -1.083490560453799e+02 -1.083490560453787e+02 1.20792e-12 5.88415e-10 * 3 9.745156680255474e+01 9.745156680254506e+01 9.67759e-12 3.07949e-11 ----------------------------------------------------------------------------------------------------- 21 Te 1 -2.099678581974257e+02 -2.099678581974342e+02 8.49809e-12 3.86251e-11 2 1.798394690011263e+01 1.798394690012091e+01 8.27782e-12 1.25063e-10 3 2.016108849432882e+02 2.016108849432756e+02 1.25908e-11 1.97872e-10 ----------------------------------------------------------------------------------------------------- 22 Te 1 2.836695167371514e-01 2.836695167350041e-01 2.14728e-12 1.98240e-11 2 1.792344547983594e+01 1.792344547984066e+01 4.71800e-12 7.04716e-11 3 1.485202418516358e+01 1.485202418516922e+01 5.63460e-12 4.33360e-11 ----------------------------------------------------------------------------------------------------- 23 Te 1 -7.175801523596419e-01 -7.175801523531604e-01 6.48148e-12 1.06037e-11 2 4.461092195835565e+00 4.461092195834079e+00 1.48681e-12 1.73639e-11 3 1.426493845751704e-01 1.426493845734366e-01 1.73381e-12 3.45888e-10 * ----------------------------------------------------------------------------------------------------- 24 Te 1 6.866909673785337e+01 6.866909673785052e+01 2.84217e-12 4.42085e-10 * 2 -4.440532223344653e+01 -4.440532223346450e+01 1.79696e-11 9.56604e-11 3 3.586462568649043e+01 3.586462568647850e+01 1.19229e-11 1.10219e-10 ----------------------------------------------------------------------------------------------------- 25 Te 1 -5.139700865985133e+01 -5.139700865986611e+01 1.47793e-11 3.78506e-11 2 -3.909689513112768e+01 -3.909689513115149e+01 2.38103e-11 1.57456e-11 3 -1.836450865496862e+02 -1.836450865496951e+02 8.95284e-12 1.72662e-10 ----------------------------------------------------------------------------------------------------- 26 Te 1 1.271341151957753e+02 1.271341151957607e+02 1.45519e-11 6.76579e-11 2 4.520603657221859e+01 4.520603657223086e+01 1.22640e-11 1.86489e-10 3 8.070776214213242e+01 8.070776214212661e+01 5.81224e-12 6.44036e-11 ----------------------------------------------------------------------------------------------------- 27 Te 1 -8.717096814804266e+01 -8.717096814805177e+01 9.10916e-12 3.42197e-11 2 -3.680707056916362e+01 -3.680707056915797e+01 5.64881e-12 7.46425e-11 3 5.185720323436652e+01 5.185720323436184e+01 4.67537e-12 5.00293e-11 ----------------------------------------------------------------------------------------------------- 28 Te 1 -1.582013481951966e+01 -1.582013481952067e+01 1.01075e-12 1.91722e-11 2 1.085809826704540e+02 1.085809826704484e+02 5.55644e-12 5.20160e-10 * 3 7.692247752839276e+01 7.692247752840341e+01 1.06439e-11 4.55032e-11 ----------------------------------------------------------------------------------------------------- 29 Te 1 4.312800852011652e+01 4.312800852011091e+01 5.61329e-12 1.06724e-11 2 -5.513926513902322e+01 -5.513926513901670e+01 6.52278e-12 9.18732e-12 3 1.986662283330244e+00 1.986662283331307e+00 1.06359e-12 3.98108e-11 ----------------------------------------------------------------------------------------------------- 30 Te 1 1.102746579787336e+01 1.102746579788260e+01 9.23883e-12 7.10028e-11 2 1.613933852133441e+00 1.613933852144014e+00 1.05729e-11 1.13332e-11 3 5.356576019631907e-01 5.356576019547141e-01 8.47655e-12 1.89512e-11 ----------------------------------------------------------------------------------------------------- 31 Te 1 -2.201636365113501e+00 -2.201636365115793e+00 2.29239e-12 1.43758e-10 2 -1.020327515648873e+01 -1.020327515648722e+01 1.51523e-12 4.21654e-11 3 -3.162349868051193e-01 -3.162349868096190e-01 4.49968e-12 1.26175e-11 ----------------------------------------------------------------------------------------------------- 32 Te 1 8.314848003632844e+01 8.314848003632054e+01 7.90124e-12 1.04023e-11 2 9.433680407342564e+01 9.433680407345008e+01 2.44427e-11 7.29159e-11 3 1.095454880851229e+01 1.095454880850781e+01 4.48352e-12 1.85560e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 8, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.74904e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Th | a0 = 5.66607475281 | (Configuration in file "config-Th.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Th 1 -7.632979025384407e+00 -7.632979025388640e+00 4.23306e-12 1.05347e-11 2 -7.389706554489942e+00 -7.389706554485897e+00 4.04565e-12 8.84679e-11 3 2.316989085547766e+00 2.316989085545324e+00 2.44249e-12 1.48895e-10 ----------------------------------------------------------------------------------------------------- 2 Th 1 1.229072209291110e+01 1.229072209290783e+01 3.27560e-12 4.64340e-11 2 8.833023252614344e+00 8.833023252620341e+00 5.99698e-12 2.41389e-11 3 7.599387566693251e-01 7.599387566633220e-01 6.00309e-12 3.60023e-12 ----------------------------------------------------------------------------------------------------- 3 Th 1 -1.067057660175813e+01 -1.067057660176576e+01 7.63656e-12 6.20126e-11 2 -8.522986248033643e+00 -8.522986248027800e+00 5.84244e-12 2.97682e-11 3 -1.080294799274559e+00 -1.080294799276942e+00 2.38276e-12 1.66429e-11 ----------------------------------------------------------------------------------------------------- 4 Th 1 -1.084031406348176e+01 -1.084031406346360e+01 1.81615e-11 4.56470e-11 2 -4.371373681209575e-01 -4.371373681268992e-01 5.94175e-12 6.55156e-11 3 -9.622991541032109e+00 -9.622991541031185e+00 9.23706e-13 1.93197e-11 ----------------------------------------------------------------------------------------------------- 5 Th 1 -3.754352277475738e+01 -3.754352277476387e+01 6.49436e-12 7.66605e-11 2 -3.667556063398267e+01 -3.667556063397385e+01 8.81784e-12 4.40608e-11 3 -1.666826940103253e+01 -1.666826940103656e+01 4.03233e-12 6.95586e-11 ----------------------------------------------------------------------------------------------------- 6 Th 1 3.191912800641218e+01 3.191912800639990e+01 1.22782e-11 1.66516e-11 2 3.827386023048146e+01 3.827386023050449e+01 2.30287e-11 2.73147e-10 * 3 -1.476114523499203e+01 -1.476114523498716e+01 4.86544e-12 1.86446e-10 ----------------------------------------------------------------------------------------------------- 7 Th 1 2.024033333551411e+01 2.024033333550696e+01 7.14806e-12 2.05524e-11 2 -1.205167856635268e+01 -1.205167856635141e+01 1.27187e-12 7.43352e-11 3 1.781364643734415e+01 1.781364643734214e+01 2.01794e-12 3.93072e-11 ----------------------------------------------------------------------------------------------------- 8 Th 1 -3.147109048270230e+00 -3.147109048264252e+00 5.97744e-12 8.93241e-12 2 1.550063628448728e+01 1.550063628448609e+01 1.19726e-12 4.42171e-11 3 2.001244486313788e+01 2.001244486313024e+01 7.63478e-12 7.22267e-11 ----------------------------------------------------------------------------------------------------- 9 Th 1 -8.801498100250711e+00 -8.801498100256582e+00 5.87086e-12 4.66649e-12 2 -2.862329142920766e+00 -2.862329142936094e+00 1.53273e-11 3.29132e-11 3 -1.092671354096261e+01 -1.092671354094454e+01 1.80744e-11 2.57057e-11 ----------------------------------------------------------------------------------------------------- 10 Th 1 -6.997614041570825e+00 -6.997614041565702e+00 5.12301e-12 1.04414e-11 2 5.716487490724036e+00 5.716487490732546e+00 8.50964e-12 4.30980e-11 3 -1.408104162028135e+01 -1.408104162027508e+01 6.27409e-12 1.02993e-11 ----------------------------------------------------------------------------------------------------- 11 Th 1 1.380740022719847e+01 1.380740022719064e+01 7.83551e-12 6.12843e-11 2 -7.797177332014981e+00 -7.797177332003399e+00 1.15818e-11 2.74847e-11 3 1.205849947531160e+01 1.205849947531766e+01 6.05560e-12 5.91349e-11 ----------------------------------------------------------------------------------------------------- 12 Th 1 -5.928954262061957e+00 -5.928954262058609e+00 3.34843e-12 8.28404e-12 2 8.392067630247901e+00 8.392067630250910e+00 3.00915e-12 2.00338e-11 3 4.892471173806582e+00 4.892471173793091e+00 1.34914e-11 7.63594e-11 ----------------------------------------------------------------------------------------------------- 13 Th 1 1.576778833327752e-02 1.576778833309039e-02 1.87132e-13 5.24249e-11 2 8.106491468988080e+00 8.106491468970445e+00 1.76357e-11 3.99147e-11 3 -1.275478842601456e+01 -1.275478842600385e+01 1.07079e-11 1.09324e-10 ----------------------------------------------------------------------------------------------------- 14 Th 1 -2.696629097648040e+00 -2.696629097645852e+00 2.18803e-12 1.05298e-11 2 -2.310135124339056e+00 -2.310135124346037e+00 6.98108e-12 2.05871e-11 3 2.670510813848804e+00 2.670510813847874e+00 9.29923e-13 6.46549e-12 ----------------------------------------------------------------------------------------------------- 15 Th 1 2.086417410917312e+00 2.086417410926767e+00 9.45510e-12 6.95555e-11 2 3.508773271819100e+00 3.508773271816295e+00 2.80442e-12 5.62599e-11 3 -7.619031322349074e+00 -7.619031322343536e+00 5.53779e-12 5.10969e-12 ----------------------------------------------------------------------------------------------------- 16 Th 1 1.119318225730760e+01 1.119318225730523e+01 2.36966e-12 3.86926e-11 2 2.904820663027114e+00 2.904820663030273e+00 3.15925e-12 5.39071e-11 3 1.251464606770928e+01 1.251464606771496e+01 5.68789e-12 2.83826e-11 ----------------------------------------------------------------------------------------------------- 17 Th 1 1.900740161135302e+00 1.900740161144362e+00 9.05986e-12 2.32996e-10 2 -4.353456426959282e+00 -4.353456426968627e+00 9.34541e-12 9.94795e-11 3 -1.146339986588740e+00 -1.146339986577204e+00 1.15363e-11 6.60472e-11 ----------------------------------------------------------------------------------------------------- 18 Th 1 1.827175709423014e+01 1.827175709423862e+01 8.48033e-12 8.80611e-11 2 -1.097746838253839e+01 -1.097746838252775e+01 1.06404e-11 1.03038e-10 3 9.477971167478335e+00 9.477971167477186e+00 1.14930e-12 2.64180e-11 ----------------------------------------------------------------------------------------------------- 19 Th 1 -4.551815123354530e+00 -4.551815123363115e+00 8.58513e-12 5.50807e-10 * 2 -6.443238027596184e-01 -6.443238027567091e-01 2.90934e-12 1.10793e-10 3 -2.994832151878561e+00 -2.994832151882098e+00 3.53761e-12 8.07745e-11 ----------------------------------------------------------------------------------------------------- 20 Th 1 -6.022037478900291e-01 -6.022037478844642e-01 5.56488e-12 2.45143e-10 2 3.036677389939295e+00 3.036677389976702e+00 3.74070e-11 1.37219e-10 3 5.305399232288234e+00 5.305399232304480e+00 1.62457e-11 3.04539e-11 ----------------------------------------------------------------------------------------------------- 21 Th 1 -9.356897993506090e+00 -9.356897993501073e+00 5.01643e-12 1.49500e-10 2 -4.303384072829188e+00 -4.303384072841590e+00 1.24016e-11 4.45528e-11 3 8.212114574794750e+00 8.212114574817795e+00 2.30447e-11 4.19380e-11 ----------------------------------------------------------------------------------------------------- 22 Th 1 2.531235782402774e+01 2.531235782403033e+01 2.59348e-12 1.10880e-11 2 -1.801758443319057e+01 -1.801758443320668e+01 1.61080e-11 1.09973e-09 * 3 -1.987707887555397e+01 -1.987707887557908e+01 2.51035e-11 5.19691e-11 ----------------------------------------------------------------------------------------------------- 23 Th 1 4.593687016328879e+00 4.593687016352942e+00 2.40634e-11 4.37241e-11 2 -6.920768211878761e+00 -6.920768211893418e+00 1.46576e-11 7.38760e-11 3 3.128569536720909e+00 3.128569536736388e+00 1.54792e-11 9.77876e-11 ----------------------------------------------------------------------------------------------------- 24 Th 1 -1.902648546917231e+01 -1.902648546916443e+01 7.87637e-12 1.41043e-11 2 1.375745987475367e+00 1.375745987469807e+00 5.56000e-12 3.61760e-11 3 1.239517957388854e+01 1.239517957388632e+01 2.21512e-12 8.62812e-11 ----------------------------------------------------------------------------------------------------- 25 Th 1 -1.791935653759771e+01 -1.791935653760512e+01 7.41096e-12 9.91811e-11 2 -7.112483083295809e+00 -7.112483083293741e+00 2.06768e-12 3.36087e-12 3 -1.419035613390884e+01 -1.419035613387982e+01 2.90168e-11 2.07296e-10 ----------------------------------------------------------------------------------------------------- 26 Th 1 1.303662858547178e+01 1.303662858547343e+01 1.65024e-12 8.52545e-11 2 4.040091966625296e+00 4.040091966620258e+00 5.03775e-12 8.16343e-11 3 -1.142084363424538e+01 -1.142084363423996e+01 5.42144e-12 2.59313e-11 ----------------------------------------------------------------------------------------------------- 27 Th 1 7.106192089766182e+00 7.106192089771148e+00 4.96581e-12 7.87566e-11 2 -9.659279966712171e+00 -9.659279966702845e+00 9.32587e-12 1.30287e-10 3 1.044591492082027e+01 1.044591492082876e+01 8.49099e-12 1.67493e-10 ----------------------------------------------------------------------------------------------------- 28 Th 1 -8.356030661760412e+00 -8.356030661748894e+00 1.15179e-11 1.01434e-10 2 8.105140780921070e+00 8.105140780927121e+00 6.05027e-12 8.75904e-11 3 1.207966936248290e+01 1.207966936248446e+01 1.56142e-12 9.83391e-12 ----------------------------------------------------------------------------------------------------- 29 Th 1 -2.002339444618800e+01 -2.002339444617183e+01 1.61648e-11 9.41256e-11 2 1.457638879820224e+01 1.457638879819725e+01 4.98801e-12 3.90745e-11 3 -1.169140110641096e+01 -1.169140110641294e+01 1.97531e-12 1.13118e-11 ----------------------------------------------------------------------------------------------------- 30 Th 1 1.245690359103057e-01 1.245690359068553e-01 3.45042e-12 3.14986e-11 2 -7.588909607129514e-01 -7.588909607074643e-01 5.48706e-12 8.09972e-11 3 -1.149672981172269e+00 -1.149672981180359e+00 8.08953e-12 5.81657e-11 ----------------------------------------------------------------------------------------------------- 31 Th 1 1.439779901746734e+01 1.439779901745710e+01 1.02389e-11 5.11839e-11 2 8.276575097894494e+00 8.276575097903478e+00 8.98481e-12 7.41451e-11 3 1.241562763900855e+01 1.241562763898684e+01 2.17160e-11 6.07479e-11 ----------------------------------------------------------------------------------------------------- 32 Th 1 -2.201300948279251e+00 -2.201300948283889e+00 4.63718e-12 1.05230e-10 2 1.014756999768435e+01 1.014756999768696e+01 2.61835e-12 9.91900e-11 3 3.485208074839664e+00 3.485208074839495e+00 1.69642e-13 2.61799e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.76989e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ti | a0 = 4.4008436203 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 -2.503708005786203e+00 -2.503708005786403e+00 1.99396e-13 1.64859e-11 2 -2.484454425054256e+00 -2.484454425056158e+00 1.90203e-12 4.77218e-12 3 -5.015563565707867e+00 -5.015563565708070e+00 2.03393e-13 4.74021e-12 ----------------------------------------------------------------------------------------------------- 2 Ti 1 4.608883781935585e-01 4.608883781939649e-01 4.06342e-13 1.38519e-11 2 -1.981480633169617e+01 -1.981480633169429e+01 1.87939e-12 2.59135e-11 3 -3.129647587710142e+01 -3.129647587710102e+01 4.05009e-13 7.92966e-12 ----------------------------------------------------------------------------------------------------- 3 Ti 1 1.139010059015282e+01 1.139010059015746e+01 4.64695e-12 2.98765e-11 2 -1.103466971595290e+01 -1.103466971595148e+01 1.42464e-12 6.97042e-12 3 2.817292252799073e+00 2.817292252798415e+00 6.57696e-13 1.63425e-12 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.716913633818270e+01 -1.716913633818582e+01 3.11573e-12 1.87903e-11 2 4.311559220942737e+01 4.311559220942280e+01 4.56879e-12 1.02318e-12 3 -2.729774448143368e+01 -2.729774448143016e+01 3.52074e-12 7.16938e-12 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -6.049898022493512e+01 -6.049898022493673e+01 1.60583e-12 7.00453e-11 * 2 -4.158272206265682e+01 -4.158272206265192e+01 4.89564e-12 1.05302e-11 3 -5.338718367611972e+01 -5.338718367612250e+01 2.78533e-12 1.07150e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 3.901492055547887e+01 3.901492055548141e+01 2.54374e-12 5.34897e-11 2 2.866589910914768e+01 2.866589910914841e+01 7.31859e-13 6.92779e-12 3 -1.409430448462231e+01 -1.409430448462396e+01 1.64313e-12 2.14442e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 5.477085945298295e+01 5.477085945297868e+01 4.27747e-12 4.31442e-11 2 -3.556100963557193e+01 -3.556100963556800e+01 3.92930e-12 1.70672e-11 3 3.978367746219013e+01 3.978367746218746e+01 2.67164e-12 2.38032e-12 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -4.315807040727117e+01 -4.315807040726303e+01 8.14282e-12 2.81659e-11 2 4.077919729610213e+01 4.077919729610202e+01 1.13687e-13 1.20650e-11 3 1.246918655520942e+01 1.246918655520411e+01 5.31664e-12 2.27409e-11 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -1.009367073665668e+01 -1.009367073666002e+01 3.33777e-12 9.70424e-12 2 -4.204133326255850e+01 -4.204133326255494e+01 3.56692e-12 2.38742e-11 3 -4.331609751541801e+01 -4.331609751541350e+01 4.51195e-12 4.13891e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 1.083338675931101e+01 1.083338675931173e+01 7.21201e-13 2.26539e-11 2 4.833946171009093e+00 4.833946171012181e+00 3.08820e-12 4.30589e-12 3 -3.158119960593309e-01 -3.158119960601953e-01 8.64475e-13 1.84766e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 9.863470981072506e+00 9.863470981071066e+00 1.44063e-12 8.37019e-12 2 2.381955460277992e+01 2.381955460277948e+01 4.44089e-13 1.74616e-11 3 3.009743841069945e+01 3.009743841069445e+01 4.99867e-12 3.30687e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -1.951926738084170e+00 -1.951926738082995e+00 1.17462e-12 4.05160e-11 2 3.474108198059266e+01 3.474108198059565e+01 2.99138e-12 1.07221e-11 3 4.325659738623452e+01 4.325659738623368e+01 8.45546e-13 2.03926e-11 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -5.042536654746511e+00 -5.042536654747980e+00 1.46816e-12 1.04707e-11 2 1.535831088654042e+01 1.535831088653780e+01 2.61657e-12 2.11422e-11 3 -9.915322511713654e+00 -9.915322511719774e+00 6.11955e-12 9.90550e-11 * ----------------------------------------------------------------------------------------------------- 14 Ti 1 -5.768990972604139e-01 -5.768990972618960e-01 1.48215e-12 1.24684e-11 2 -2.769625165690545e-01 -2.769625165658783e-01 3.17613e-12 1.40198e-11 3 2.203945682745957e-01 2.203945682727401e-01 1.85563e-12 2.21868e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 3.436377480143834e+01 3.436377480143999e+01 1.64846e-12 5.48681e-11 2 -1.685960469551481e+01 -1.685960469551483e+01 2.13163e-14 2.59668e-11 3 -3.570438734035288e+01 -3.570438734035235e+01 5.25802e-13 3.82343e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -1.405857516011811e+01 -1.405857516011560e+01 2.51354e-12 3.04468e-12 2 1.086640581127904e+01 1.086640581127897e+01 6.57252e-14 1.81881e-11 3 -1.226681123944463e+01 -1.226681123944672e+01 2.09255e-12 1.09672e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -5.996222776420723e+00 -5.996222776429415e+00 8.69260e-12 1.60645e-11 2 -4.529897941981330e+01 -4.529897941981410e+01 8.02913e-13 2.47411e-11 3 3.411880469302982e+01 3.411880469302946e+01 3.62377e-13 4.60858e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 1.383399621883301e+01 1.383399621883198e+01 1.03917e-12 3.17524e-11 2 5.535586432015344e+00 5.535586432014051e+00 1.29319e-12 1.71569e-11 3 -3.247072775292509e+01 -3.247072775292433e+01 7.60281e-13 1.29035e-11 ----------------------------------------------------------------------------------------------------- 19 Ti 1 7.066887272166786e+00 7.066887272165085e+00 1.70175e-12 5.35723e-11 2 -1.642570708347438e+01 -1.642570708347738e+01 2.99849e-12 1.62359e-12 3 1.028109207195679e+01 1.028109207195523e+01 1.56675e-12 2.66098e-12 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -2.330059864054558e+01 -2.330059864054651e+01 9.34364e-13 2.21156e-11 2 1.051369164582328e+01 1.051369164581829e+01 4.98801e-12 7.81419e-12 3 1.505536358391673e+01 1.505536358391623e+01 4.99156e-13 7.41807e-12 ----------------------------------------------------------------------------------------------------- 21 Ti 1 4.810114103970891e+00 4.810114103979807e+00 8.91553e-12 1.23226e-11 2 -9.488076731592798e+00 -9.488076731593035e+00 2.36255e-13 1.52713e-11 3 1.950171908042661e+00 1.950171908045915e+00 3.25429e-12 1.61378e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 3.833934529082999e+01 3.833934529085359e+01 2.35971e-11 3.35092e-11 2 -2.227408097023829e+01 -2.227408097024610e+01 7.80886e-12 1.04095e-11 3 1.546604489458104e+01 1.546604489457522e+01 5.81757e-12 1.62537e-11 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -1.162754811853834e+00 -1.162754811851906e+00 1.92824e-12 1.09692e-11 2 -8.821900178699449e-01 -8.821900178725367e-01 2.59182e-12 1.78176e-11 3 7.067522455537736e-01 7.067522455511529e-01 2.62068e-12 1.77108e-11 ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.556765011959336e+01 1.556765011959096e+01 2.39631e-12 2.32703e-12 2 -1.350444842114339e+01 -1.350444842114002e+01 3.37330e-12 1.78701e-11 3 2.048885950664157e+00 2.048885950662512e+00 1.64579e-12 8.34088e-12 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -2.012788645177421e+00 -2.012788645183491e+00 6.06981e-12 7.21245e-12 2 -3.470126600218480e+00 -3.470126600220011e+00 1.53122e-12 2.79590e-11 3 -6.601781228781131e+00 -6.601781228779991e+00 1.13953e-12 7.56284e-12 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -1.866793242378408e+01 -1.866793242378487e+01 7.88702e-13 9.89075e-12 2 -1.073460262080045e+00 -1.073460262076076e+00 3.96949e-12 9.31033e-12 3 -1.285277853023489e+01 -1.285277853023372e+01 1.17062e-12 1.23599e-11 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -1.070921442867807e+01 -1.070921442868065e+01 2.57394e-12 2.75975e-11 2 2.633513744842752e+01 2.633513744841653e+01 1.09850e-11 1.92273e-11 3 1.406402767305509e+01 1.406402767305971e+01 4.62030e-12 1.59641e-11 ----------------------------------------------------------------------------------------------------- 28 Ti 1 1.544506374569823e+00 1.544506374569656e+00 1.67422e-13 5.30198e-12 2 1.679904511739794e+00 1.679904511739957e+00 1.63203e-13 5.59797e-12 3 1.488367069192972e+00 1.488367069194557e+00 1.58473e-12 1.19185e-11 ----------------------------------------------------------------------------------------------------- 29 Ti 1 -5.504661119230904e+01 -5.504661119230668e+01 2.35900e-12 5.89822e-11 2 1.548446124196121e+01 1.548446124196449e+01 3.28804e-12 1.76588e-11 3 2.341906874447929e+01 2.341906874448125e+01 1.95399e-12 2.09290e-11 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.241094292531189e+01 1.241094292530824e+01 3.65041e-12 3.07576e-11 2 2.103164310611024e+01 2.103164310610886e+01 1.37490e-12 6.84963e-12 3 1.622219071355052e+01 1.622219071355104e+01 5.22249e-13 8.31690e-12 ----------------------------------------------------------------------------------------------------- 31 Ti 1 3.521366454695970e+00 3.521366454701866e+00 5.89662e-12 1.12230e-11 2 -8.170347365591941e-01 -8.170347365587182e-01 4.75953e-13 1.99912e-11 3 5.873803961684147e+00 5.873803961690840e+00 6.69331e-12 1.92797e-11 ----------------------------------------------------------------------------------------------------- 32 Ti 1 1.415741600320800e+01 1.415741600320514e+01 2.85638e-12 3.04823e-11 2 1.292544356086004e-01 1.292544356099231e-01 1.32261e-12 2.88286e-12 3 1.519583005480037e+01 1.519583005479999e+01 3.71259e-13 1.58966e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.14677e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Tl | a0 = 3.98826503754 | (Configuration in file "config-Tl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tl 1 -1.199386202726371e+00 -1.199386202727023e+00 6.52367e-13 1.91047e-12 2 -9.004882379655974e-01 -9.004882379636753e-01 1.92213e-12 2.54761e-11 3 8.041292029870385e-01 8.041292029872094e-01 1.70863e-13 6.16374e-12 ----------------------------------------------------------------------------------------------------- 2 Tl 1 -9.432476926878476e-01 -9.432476926857519e-01 2.09566e-12 8.64764e-12 2 6.766326647734065e+00 6.766326647733138e+00 9.27258e-13 3.57758e-12 3 4.058068510363727e-02 4.058068510282169e-02 8.15577e-13 4.20577e-12 ----------------------------------------------------------------------------------------------------- 3 Tl 1 -3.673866538812687e+00 -3.673866538812240e+00 4.47198e-13 5.31264e-12 2 -4.407574829254286e+00 -4.407574829255312e+00 1.02585e-12 2.99222e-10 * 3 4.473092702559934e-01 4.473092702534020e-01 2.59137e-12 5.21189e-12 ----------------------------------------------------------------------------------------------------- 4 Tl 1 -2.259305789131104e+01 -2.259305789131026e+01 7.78044e-13 1.81899e-12 2 -1.311539838851478e+00 -1.311539838850412e+00 1.06626e-12 1.62523e-11 3 -2.125541703975017e+01 -2.125541703975274e+01 2.56861e-12 6.78568e-12 ----------------------------------------------------------------------------------------------------- 5 Tl 1 2.653692981047780e-01 2.653692981041580e-01 6.19949e-13 1.32929e-11 2 -3.519125214058550e+00 -3.519125214057484e+00 1.06537e-12 1.19340e-11 3 -2.349322440314829e+00 -2.349322440314707e+00 1.22569e-13 1.14171e-11 ----------------------------------------------------------------------------------------------------- 6 Tl 1 7.592435215654364e-01 7.592435215653685e-01 6.79456e-14 3.28759e-12 2 3.297518234548126e+00 3.297518234547911e+00 2.15827e-13 3.53939e-12 3 -2.645969865154215e-01 -2.645969865182018e-01 2.78039e-12 8.41044e-12 ----------------------------------------------------------------------------------------------------- 7 Tl 1 2.659455119319296e+01 2.659455119319255e+01 4.15668e-13 2.34017e-11 2 -2.638299541688611e+01 -2.638299541688755e+01 1.43885e-12 1.50067e-11 3 -1.040962192473746e+01 -1.040962192473837e+01 9.07718e-13 5.02531e-12 ----------------------------------------------------------------------------------------------------- 8 Tl 1 -2.589257926269690e+01 -2.589257926270198e+01 5.08038e-12 4.32472e-11 2 5.558871261939871e+01 5.558871261939927e+01 5.68434e-13 8.58336e-12 3 -3.593858728200675e+01 -3.593858728201268e+01 5.92593e-12 1.62714e-11 ----------------------------------------------------------------------------------------------------- 9 Tl 1 -2.109571296384191e+01 -2.109571296383907e+01 2.83862e-12 1.57812e-11 2 -1.696752062227790e+01 -1.696752062228080e+01 2.89901e-12 3.29408e-11 3 -1.721253828098984e+01 -1.721253828099000e+01 1.59872e-13 4.42668e-12 ----------------------------------------------------------------------------------------------------- 10 Tl 1 1.221550176260908e+01 1.221550176260271e+01 6.37534e-12 8.06821e-12 2 1.635298762945632e+01 1.635298762945183e+01 4.49063e-12 8.63309e-12 3 -7.622481745919326e+00 -7.622481745919599e+00 2.72671e-13 8.25562e-12 ----------------------------------------------------------------------------------------------------- 11 Tl 1 1.537395983300498e+01 1.537395983300174e+01 3.24007e-12 3.38982e-11 2 -1.064955677219987e+01 -1.064955677219776e+01 2.10676e-12 4.39826e-12 3 1.719686755642550e+01 1.719686755642833e+01 2.82441e-12 2.08829e-11 ----------------------------------------------------------------------------------------------------- 12 Tl 1 -5.548575889745061e+00 -5.548575889742923e+00 2.13785e-12 6.87184e-12 2 1.073235647778514e+01 1.073235647778339e+01 1.74083e-12 1.09637e-11 3 7.727740082689024e+00 7.727740082687585e+00 1.43885e-12 1.85887e-11 ----------------------------------------------------------------------------------------------------- 13 Tl 1 -1.223626123818477e+01 -1.223626123818509e+01 3.23297e-13 3.10152e-12 2 -1.415639671214640e+01 -1.415639671214415e+01 2.24887e-12 1.88418e-11 3 8.401271068871653e-01 8.401271068858405e-01 1.32483e-12 1.28637e-11 ----------------------------------------------------------------------------------------------------- 14 Tl 1 1.136211345302462e+01 1.136211345302487e+01 2.54019e-13 1.51985e-11 2 1.189496927164022e+01 1.189496927164109e+01 8.66862e-13 1.28216e-10 * 3 -1.098817628616019e+00 -1.098817628617286e+00 1.26721e-12 1.39213e-11 ----------------------------------------------------------------------------------------------------- 15 Tl 1 -2.655868494308823e-02 -2.655868494534700e-02 2.25877e-12 2.63872e-12 2 -4.759616274612218e+00 -4.759616274611314e+00 9.03277e-13 3.16636e-12 3 -3.517356550830710e+00 -3.517356550829999e+00 7.10543e-13 5.36149e-12 ----------------------------------------------------------------------------------------------------- 16 Tl 1 3.224961833176009e+00 3.224961833175187e+00 8.22009e-13 2.05609e-11 2 2.241607895220497e+00 2.241607895222486e+00 1.98819e-12 7.26263e-12 3 2.682008190005746e-01 2.682008190008791e-01 3.04479e-13 1.73211e-11 ----------------------------------------------------------------------------------------------------- 17 Tl 1 -6.896179056831706e-01 -6.896179056842461e-01 1.07547e-12 6.58651e-12 2 -1.596543565844008e+00 -1.596543565843048e+00 9.59899e-13 4.33920e-12 3 -6.464843214311290e-01 -6.464843214316370e-01 5.08038e-13 1.51877e-11 ----------------------------------------------------------------------------------------------------- 18 Tl 1 2.259395856125142e+01 2.259395856124612e+01 5.30065e-12 1.60973e-11 2 3.293806300563079e+00 3.293806300558670e+00 4.40981e-12 1.42317e-11 3 2.382796270252184e+01 2.382796270252270e+01 8.66862e-13 3.34097e-11 ----------------------------------------------------------------------------------------------------- 19 Tl 1 -5.441478134657387e+00 -5.441478134654911e+00 2.47535e-12 6.95852e-11 * 2 -4.337801473273586e+00 -4.337801473274167e+00 5.80869e-13 2.23315e-11 3 -6.918822506294603e-01 -6.918822506295261e-01 6.58362e-14 6.25733e-12 ----------------------------------------------------------------------------------------------------- 20 Tl 1 1.085397807735849e+00 1.085397807735002e+00 8.47766e-13 7.87748e-12 2 1.176123052340088e+00 1.176123052340139e+00 5.15143e-14 6.93334e-12 3 -6.201566813321964e-01 -6.201566813337479e-01 1.55154e-12 9.85845e-12 ----------------------------------------------------------------------------------------------------- 21 Tl 1 -1.626645477392193e+01 -1.626645477392049e+01 1.43885e-12 2.72813e-11 2 -4.165496947969320e+01 -4.165496947969394e+01 7.38964e-13 6.52278e-12 3 3.241257035758447e+01 3.241257035758483e+01 3.55271e-13 3.23297e-12 ----------------------------------------------------------------------------------------------------- 22 Tl 1 1.777836979947528e+01 1.777836979947681e+01 1.53477e-12 1.47189e-11 2 1.490505439368755e+01 1.490505439368648e+01 1.06937e-12 5.65716e-11 3 7.251145698796766e+00 7.251145698796647e+00 1.18128e-13 7.79288e-12 ----------------------------------------------------------------------------------------------------- 23 Tl 1 5.922831792269892e+00 5.922831792272704e+00 2.81197e-12 2.04228e-11 2 -6.182805682125903e+00 -6.182805682125371e+00 5.32019e-13 3.49463e-11 3 3.040134122331069e+00 3.040134122329824e+00 1.24478e-12 1.31499e-11 ----------------------------------------------------------------------------------------------------- 24 Tl 1 -2.169462511012790e-01 -2.169462510994767e-01 1.80228e-12 4.83255e-12 2 1.491179422581831e+01 1.491179422582021e+01 1.90070e-12 1.72733e-11 3 5.122037358692783e+00 5.122037358689642e+00 3.14060e-12 4.72387e-11 ----------------------------------------------------------------------------------------------------- 25 Tl 1 -4.524378408164885e+00 -4.524378408159166e+00 5.71898e-12 1.84768e-11 2 -2.212333116004759e+01 -2.212333116004062e+01 6.96332e-12 3.71863e-11 3 -2.041549883118577e+01 -2.041549883118335e+01 2.41940e-12 2.08686e-11 ----------------------------------------------------------------------------------------------------- 26 Tl 1 2.806103961150700e+01 2.806103961150507e+01 1.92557e-12 1.30456e-11 2 1.113469898632532e+01 1.113469898632549e+01 1.74083e-13 3.08535e-11 3 -3.163076940667829e+01 -3.163076940667458e+01 3.71614e-12 4.63096e-11 ----------------------------------------------------------------------------------------------------- 27 Tl 1 5.700546634928465e-01 5.700546634932931e-01 4.46643e-13 1.91662e-11 2 -1.331752307579354e+01 -1.331752307580130e+01 7.76446e-12 1.99929e-11 3 7.627096923291377e+00 7.627096923291100e+00 2.76223e-13 7.98881e-11 * ----------------------------------------------------------------------------------------------------- 28 Tl 1 -3.016046815561836e+01 -3.016046815561626e+01 2.10321e-12 2.12346e-11 2 1.785790881764420e+01 1.785790881763881e+01 5.39302e-12 1.48688e-10 * 3 4.822409297370563e+01 4.822409297370847e+01 2.84217e-12 3.12994e-11 ----------------------------------------------------------------------------------------------------- 29 Tl 1 -7.393748443366467e+00 -7.393748443374990e+00 8.52385e-12 1.81304e-11 2 -1.257544552164499e+01 -1.257544552164528e+01 2.82441e-13 2.52971e-11 3 -1.115197487575220e+01 -1.115197487574946e+01 2.74625e-12 1.13918e-11 ----------------------------------------------------------------------------------------------------- 30 Tl 1 7.532109490280021e+00 7.532109490280911e+00 8.89955e-13 2.57048e-11 2 1.674698568088223e+01 1.674698568087691e+01 5.31486e-12 1.29322e-10 * 3 -4.100629073074075e+00 -4.100629073074336e+00 2.60236e-13 1.36025e-11 ----------------------------------------------------------------------------------------------------- 31 Tl 1 3.544494692645195e+00 3.544494692641872e+00 3.32356e-12 4.26348e-11 2 -8.290828459758270e+00 -8.290828459755856e+00 2.41407e-12 1.85629e-11 3 9.321111781385865e+00 9.321111781386280e+00 4.15668e-13 2.22755e-12 ----------------------------------------------------------------------------------------------------- 32 Tl 1 1.018381124127772e+00 1.018381124124659e+00 3.11307e-12 9.31455e-12 2 6.233212103389648e+00 6.233212103389365e+00 2.82441e-13 1.29674e-11 3 4.775028678104938e+00 4.775028678104856e+00 8.26006e-14 2.55351e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 15, direction = 1: |F_model - F_numer| error = --------------------------------- = 8.50484e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Tm | a0 = 5.22600269318 | (Configuration in file "config-Tm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tm 1 3.147393241019348e-01 3.147393241022895e-01 3.54716e-13 8.31163e-12 2 2.221489539372234e-01 2.221489539370728e-01 1.50574e-13 1.32188e-10 * 3 1.196395865226675e-01 1.196395865237154e-01 1.04786e-12 1.88761e-11 ----------------------------------------------------------------------------------------------------- 2 Tm 1 4.621343777328478e+00 4.621343777327001e+00 1.47793e-12 6.18350e-12 2 -4.541236455976607e+00 -4.541236455976208e+00 3.98792e-13 1.28670e-11 3 -2.641849960462729e+00 -2.641849960458952e+00 3.77698e-12 2.43667e-11 ----------------------------------------------------------------------------------------------------- 3 Tm 1 -2.472996319742726e+00 -2.472996319744522e+00 1.79590e-12 5.96811e-12 2 -1.588028413475562e+00 -1.588028413473218e+00 2.34390e-12 1.22904e-11 3 4.484972836663025e-01 4.484972836657518e-01 5.50671e-13 4.22484e-12 ----------------------------------------------------------------------------------------------------- 4 Tm 1 -4.089806224262369e+00 -4.089806224259275e+00 3.09353e-12 8.76987e-12 2 -9.096551204457569e+00 -9.096551204458011e+00 4.42313e-13 2.18510e-11 3 4.721147391057994e+00 4.721147391057599e+00 3.95239e-13 1.59108e-11 ----------------------------------------------------------------------------------------------------- 5 Tm 1 -2.342828728076772e+00 -2.342828728077257e+00 4.84501e-13 1.79252e-11 2 -2.009085700809210e+00 -2.009085700809386e+00 1.75859e-13 4.51417e-12 3 -2.078714099305316e-01 -2.078714099313513e-01 8.19650e-13 8.95445e-12 ----------------------------------------------------------------------------------------------------- 6 Tm 1 1.842468731701165e+00 1.842468731700974e+00 1.91847e-13 5.72253e-12 2 2.999611844945402e+00 2.999611844945255e+00 1.46994e-13 2.66334e-11 3 1.330714861930687e-01 1.330714861884323e-01 4.63646e-12 1.51752e-11 ----------------------------------------------------------------------------------------------------- 7 Tm 1 3.209636148972534e+00 3.209636148971725e+00 8.08686e-13 2.29150e-11 2 -3.765084477230412e+00 -3.765084477228794e+00 1.61826e-12 1.69642e-12 3 -3.445933780819358e+00 -3.445933780815458e+00 3.89999e-12 1.01390e-11 ----------------------------------------------------------------------------------------------------- 8 Tm 1 1.396391255290026e-01 1.396391255286735e-01 3.29098e-13 1.02577e-11 2 3.201194701630456e+00 3.201194701632257e+00 1.80123e-12 9.20286e-12 3 -3.158044195233548e+00 -3.158044195229755e+00 3.79297e-12 5.67635e-12 ----------------------------------------------------------------------------------------------------- 9 Tm 1 -6.223792485295814e+00 -6.223792485295093e+00 7.21201e-13 2.10241e-11 2 7.016593518783909e+00 7.016593518779549e+00 4.36007e-12 2.80629e-11 3 -6.448963365257093e+00 -6.448963365255517e+00 1.57563e-12 3.78648e-11 ----------------------------------------------------------------------------------------------------- 10 Tm 1 -1.697950775711558e+00 -1.697950775711017e+00 5.40679e-13 1.72153e-11 2 3.077610910343109e+00 3.077610910344317e+00 1.20792e-12 1.62781e-11 3 -1.068009053569768e+00 -1.068009053565904e+00 3.86380e-12 1.04021e-11 ----------------------------------------------------------------------------------------------------- 11 Tm 1 8.973741330326899e+00 8.973741330323159e+00 3.73923e-12 2.35794e-11 2 4.213425841770304e+00 4.213425841767947e+00 2.35723e-12 2.94786e-12 3 4.334883962899895e+00 4.334883962899824e+00 7.01661e-14 1.72173e-11 ----------------------------------------------------------------------------------------------------- 12 Tm 1 -1.112942368816800e+00 -1.112942368816901e+00 1.00808e-13 1.08140e-11 2 8.533041653016536e-01 8.533041653041864e-01 2.53275e-12 9.24838e-12 3 -1.010733596998486e+00 -1.010733596999690e+00 1.20437e-12 1.04106e-11 ----------------------------------------------------------------------------------------------------- 13 Tm 1 1.516431920285504e+00 1.516431920286352e+00 8.48210e-13 1.03291e-11 2 -2.959868891901762e+00 -2.959868891902923e+00 1.16041e-12 2.18803e-11 3 -1.295175228280702e+00 -1.295175228278264e+00 2.43805e-12 5.19118e-12 ----------------------------------------------------------------------------------------------------- 14 Tm 1 -3.921006579617147e-01 -3.921006579622440e-01 5.29299e-13 7.45037e-12 2 1.001565417992115e+00 1.001565417993390e+00 1.27454e-12 2.23450e-11 3 -6.997140713225398e-01 -6.997140713258215e-01 3.28171e-12 5.78360e-12 ----------------------------------------------------------------------------------------------------- 15 Tm 1 2.496172639100744e+00 2.496172639099017e+00 1.72706e-12 7.08900e-12 2 -2.511423486530953e+00 -2.511423486533866e+00 2.91278e-12 1.03504e-11 3 1.853709597313489e+00 1.853709597304546e+00 8.94307e-12 2.91158e-11 ----------------------------------------------------------------------------------------------------- 16 Tm 1 2.623661995135277e+00 2.623661995136193e+00 9.15712e-13 2.62985e-11 2 2.099680409466827e+00 2.099680409466453e+00 3.74367e-13 9.98535e-12 3 -4.448251597910400e+00 -4.448251597907398e+00 3.00204e-12 3.15064e-11 ----------------------------------------------------------------------------------------------------- 17 Tm 1 -1.980644974501079e+00 -1.980644974502233e+00 1.15463e-12 2.52465e-12 2 -2.081586929633945e+00 -2.081586929629633e+00 4.31166e-12 3.95004e-11 3 -3.599442625085028e+00 -3.599442625085934e+00 9.06386e-13 1.08797e-10 * ----------------------------------------------------------------------------------------------------- 18 Tm 1 -4.133067499604459e+00 -4.133067499600605e+00 3.85381e-12 2.09077e-11 2 -3.738989321787762e+00 -3.738989321789031e+00 1.26876e-12 1.27613e-11 3 -1.570912544624603e+00 -1.570912544624099e+00 5.04041e-13 5.31308e-12 ----------------------------------------------------------------------------------------------------- 19 Tm 1 -3.922044495446481e-01 -3.922044495445436e-01 1.04527e-13 1.85289e-11 2 -1.528432945805936e+00 -1.528432945807415e+00 1.47815e-12 5.46141e-12 3 1.935434505322144e+00 1.935434505322257e+00 1.13465e-13 9.75753e-12 ----------------------------------------------------------------------------------------------------- 20 Tm 1 2.462803587308919e-01 2.462803587329389e-01 2.04703e-12 2.65740e-12 2 2.041062779787401e+00 2.041062779789751e+00 2.34968e-12 1.09797e-11 3 1.699662182214653e+00 1.699662182213900e+00 7.53619e-13 4.00902e-12 ----------------------------------------------------------------------------------------------------- 21 Tm 1 -2.601364661607380e+00 -2.601364661608417e+00 1.03739e-12 1.68030e-11 2 -2.037463472599498e+00 -2.037463472599346e+00 1.51434e-13 2.51821e-11 3 -6.343059151102287e-01 -6.343059151085279e-01 1.70086e-12 1.60133e-11 ----------------------------------------------------------------------------------------------------- 22 Tm 1 1.300443689282660e+00 1.300443689283143e+00 4.83169e-13 9.17155e-12 2 3.138686804191750e+00 3.138686804190201e+00 1.54854e-12 1.84404e-11 3 1.996679566147822e+00 1.996679566146005e+00 1.81788e-12 1.90163e-11 ----------------------------------------------------------------------------------------------------- 23 Tm 1 9.138607345087086e-01 9.138607345116472e-01 2.93854e-12 1.01787e-11 2 -2.301664273546931e-01 -2.301664273488497e-01 5.84338e-12 1.87261e-12 3 6.411052051443019e-01 6.411052051417824e-01 2.51954e-12 9.56113e-12 ----------------------------------------------------------------------------------------------------- 24 Tm 1 1.863723207755174e+00 1.863723207758177e+00 3.00315e-12 5.04585e-11 2 3.379184128793510e+00 3.379184128795852e+00 2.34168e-12 9.29834e-12 3 2.270291189492236e+00 2.270291189497084e+00 4.84768e-12 7.18536e-12 ----------------------------------------------------------------------------------------------------- 25 Tm 1 -2.235386462334822e+00 -2.235386462336428e+00 1.60671e-12 2.69389e-11 2 -1.204799555653010e-01 -1.204799555655623e-01 2.61277e-13 2.12644e-11 3 2.954577208446584e+00 2.954577208444244e+00 2.34079e-12 3.67528e-12 ----------------------------------------------------------------------------------------------------- 26 Tm 1 -2.128421799576110e+00 -2.128421799575984e+00 1.26121e-13 1.89977e-11 2 7.450584721992214e-01 7.450584722000465e-01 8.25118e-13 2.02812e-11 3 2.378487482365943e+00 2.378487482361517e+00 4.42624e-12 5.81668e-12 ----------------------------------------------------------------------------------------------------- 27 Tm 1 1.979334565821835e+00 1.979334565828805e+00 6.96976e-12 7.97140e-12 2 -5.439385587847276e+00 -5.439385587846749e+00 5.27578e-13 7.77689e-12 3 1.844178366486632e+00 1.844178366486035e+00 5.96634e-13 3.61600e-11 ----------------------------------------------------------------------------------------------------- 28 Tm 1 -3.552522046198258e+00 -3.552522046202997e+00 4.73843e-12 1.11191e-11 2 2.976393715259058e+00 2.976393715266849e+00 7.79066e-12 2.85725e-10 * 3 3.650140706187533e-01 3.650140706192446e-01 4.91329e-13 3.01311e-11 ----------------------------------------------------------------------------------------------------- 29 Tm 1 2.463110312807844e+00 2.463110312809363e+00 1.51879e-12 2.18865e-11 2 4.528749799657954e+00 4.528749799660551e+00 2.59703e-12 2.09246e-11 3 3.831745826966340e+00 3.831745826970148e+00 3.80718e-12 7.44160e-12 ----------------------------------------------------------------------------------------------------- 30 Tm 1 -4.386625895769367e-01 -4.386625895772749e-01 3.38174e-13 1.26044e-12 2 -5.236215243064560e-01 -5.236215243064715e-01 1.54321e-14 1.08702e-11 3 -4.258575069517366e-01 -4.258575069533598e-01 1.62320e-12 5.32585e-12 ----------------------------------------------------------------------------------------------------- 31 Tm 1 3.329452019527491e+00 3.329452019530082e+00 2.59082e-12 1.25757e-11 2 -4.193685247909221e+00 -4.193685247908129e+00 1.09157e-12 5.25446e-12 3 -5.354732738281865e-01 -5.354732738224857e-01 5.70088e-12 2.00187e-11 ----------------------------------------------------------------------------------------------------- 32 Tm 1 -2.039347838104694e+00 -2.039347838102953e+00 1.74127e-12 5.97256e-12 2 4.870818579132253e+00 4.870818579143992e+00 1.17391e-11 4.70557e-12 3 -3.375867854738830e-01 -3.375867854738404e-01 4.26881e-14 5.41828e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = --------------------------------- = 3.48419e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = U | a0 = 5.39102172852 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 -2.520608548057425e+00 -2.520608548062493e+00 5.06795e-12 4.03713e-11 2 -3.177936106896077e+00 -3.177936106894432e+00 1.64491e-12 2.15352e-11 3 -1.367960129951879e-01 -1.367960129929669e-01 2.22103e-12 3.00208e-11 ----------------------------------------------------------------------------------------------------- 2 U 1 3.154523341963150e+00 3.154523341961400e+00 1.75060e-12 2.33005e-11 2 3.802535204600473e+00 3.802535204599083e+00 1.39000e-12 3.28249e-11 3 4.132081425920278e-01 4.132081425938412e-01 1.81344e-12 1.97832e-11 ----------------------------------------------------------------------------------------------------- 3 U 1 4.239439337054471e+00 4.239439337061859e+00 7.38876e-12 1.69349e-11 2 4.533271412596528e-01 4.533271412602580e-01 6.05183e-13 3.61716e-11 3 -3.055481243555456e+00 -3.055481243555227e+00 2.28706e-13 2.08780e-11 ----------------------------------------------------------------------------------------------------- 4 U 1 -4.518450889821158e-01 -4.518450889802768e-01 1.83908e-12 6.17117e-13 2 4.616417139019380e+00 4.616417139015107e+00 4.27303e-12 1.09015e-11 3 -2.373839229248008e+00 -2.373839229249059e+00 1.05116e-12 2.54703e-11 ----------------------------------------------------------------------------------------------------- 5 U 1 -6.843771994866997e-01 -6.843771994884960e-01 1.79623e-12 2.33776e-11 2 -1.667990457756606e+00 -1.667990457750997e+00 5.60885e-12 6.81366e-12 3 -2.320586008897684e+00 -2.320586008901868e+00 4.18421e-12 3.12461e-12 ----------------------------------------------------------------------------------------------------- 6 U 1 2.478228378744110e+00 2.478228378748750e+00 4.63984e-12 1.86615e-11 2 -1.467078136727341e+00 -1.467078136730353e+00 3.01204e-12 1.93421e-11 3 -1.408080803452419e+00 -1.408080803454362e+00 1.94378e-12 1.60261e-11 ----------------------------------------------------------------------------------------------------- 7 U 1 3.808244276989822e+00 3.808244276990560e+00 7.38076e-13 2.81748e-11 2 -1.127512405488949e+00 -1.127512405497413e+00 8.46412e-12 1.20731e-10 * 3 -1.977334626834088e+00 -1.977334626831546e+00 2.54263e-12 2.60556e-11 ----------------------------------------------------------------------------------------------------- 8 U 1 -8.059107706070527e+00 -8.059107706071387e+00 8.59757e-13 9.70779e-12 2 -2.055629133130004e+00 -2.055629133129952e+00 5.19584e-14 1.51137e-11 3 4.660563363972991e+00 4.660563363952392e+00 2.05995e-11 2.40661e-11 ----------------------------------------------------------------------------------------------------- 9 U 1 4.415668405750568e-01 4.415668405750091e-01 4.76841e-14 6.79595e-12 2 -1.224718319859219e+00 -1.224718319859422e+00 2.02505e-13 1.33402e-11 3 -3.485750354765848e-01 -3.485750354784005e-01 1.81571e-12 2.72815e-12 ----------------------------------------------------------------------------------------------------- 10 U 1 -6.136128367977859e+00 -6.136128367975777e+00 2.08189e-12 7.66445e-11 2 3.992391638516379e+00 3.992391638519383e+00 3.00382e-12 1.72791e-11 3 -1.007172484331860e+01 -1.007172484331423e+01 4.36806e-12 2.46558e-11 ----------------------------------------------------------------------------------------------------- 11 U 1 -7.123160282310380e+00 -7.123160282309660e+00 7.20313e-13 9.36673e-12 2 -1.188739075463692e+01 -1.188739075463545e+01 1.47793e-12 1.69909e-11 3 4.593578587463135e+00 4.593578587463159e+00 2.39808e-14 2.28555e-11 ----------------------------------------------------------------------------------------------------- 12 U 1 5.985402125122627e-02 5.985402125229437e-02 1.06810e-12 2.08875e-11 2 4.455540119401235e-01 4.455540119400656e-01 5.78426e-14 1.23514e-11 3 1.781129719289160e+00 1.781129719287280e+00 1.88005e-12 3.23575e-11 ----------------------------------------------------------------------------------------------------- 13 U 1 -1.958909363559884e+00 -1.958909363561836e+00 1.95155e-12 3.60467e-12 2 -1.948839927988508e+00 -1.948839927984024e+00 4.48397e-12 5.86331e-12 3 -5.477617094519903e+00 -5.477617094513590e+00 6.31228e-12 3.03046e-11 ----------------------------------------------------------------------------------------------------- 14 U 1 3.846547286201675e-01 3.846547286174979e-01 2.66953e-12 4.38595e-11 2 2.485076571762067e-01 2.485076571797316e-01 3.52493e-12 6.19602e-12 3 7.607453510251636e-01 7.607453510468637e-01 2.17001e-11 1.21416e-11 ----------------------------------------------------------------------------------------------------- 15 U 1 6.332447961351556e+00 6.332447961351465e+00 9.05942e-14 1.71710e-10 * 2 5.388357563438332e+00 5.388357563437311e+00 1.02052e-12 3.19824e-11 3 -7.102827364490643e+00 -7.102827364485268e+00 5.37437e-12 4.91589e-11 ----------------------------------------------------------------------------------------------------- 16 U 1 1.358634210815950e+01 1.358634210815993e+01 4.29878e-13 7.47491e-12 2 8.844177627841393e+00 8.844177627840391e+00 1.00187e-12 2.90450e-10 * 3 9.819742020862023e+00 9.819742020857083e+00 4.94005e-12 1.26885e-11 ----------------------------------------------------------------------------------------------------- 17 U 1 -3.600868369853300e+00 -3.600868369853967e+00 6.67466e-13 2.00564e-11 2 -2.629239641798004e+00 -2.629239641799906e+00 1.90248e-12 7.82037e-11 3 5.732752355898203e+00 5.732752355895350e+00 2.85283e-12 1.39551e-11 ----------------------------------------------------------------------------------------------------- 18 U 1 5.406119977454539e+00 5.406119977458623e+00 4.08384e-12 1.60014e-11 2 -5.060567302961463e+00 -5.060567302962316e+00 8.53539e-13 1.38263e-11 3 -1.282164073910744e+01 -1.282164073911364e+01 6.19949e-12 1.96483e-11 ----------------------------------------------------------------------------------------------------- 19 U 1 -4.309032329530189e+00 -4.309032329519091e+00 1.10978e-11 1.77289e-11 2 -5.735956248113302e+00 -5.735956248113586e+00 2.84217e-13 1.56568e-11 3 2.914942090699893e+00 2.914942090708678e+00 8.78542e-12 3.17089e-11 ----------------------------------------------------------------------------------------------------- 20 U 1 -5.964146890607108e+00 -5.964146890605049e+00 2.05880e-12 2.76410e-11 2 -4.183007385740635e+00 -4.183007385740961e+00 3.25961e-13 8.58869e-12 3 3.161214238444668e+00 3.161214238450316e+00 5.64793e-12 1.12963e-11 ----------------------------------------------------------------------------------------------------- 21 U 1 -3.756010557405828e+00 -3.756010557402747e+00 3.08109e-12 1.82450e-10 * 2 4.620778704378903e-01 4.620778704365820e-01 1.30829e-12 1.22182e-11 3 -1.856137138020375e+00 -1.856137138020141e+00 2.33591e-13 2.60532e-11 ----------------------------------------------------------------------------------------------------- 22 U 1 2.219387134765154e+00 2.219387134774416e+00 9.26237e-12 2.13274e-11 2 -6.666090446687025e+00 -6.666090446686763e+00 2.62013e-13 5.81757e-12 3 3.626589766668690e+00 3.626589766667545e+00 1.14531e-12 1.49534e-11 ----------------------------------------------------------------------------------------------------- 23 U 1 3.196378067022795e+00 3.196378067021640e+00 1.15552e-12 5.08837e-12 2 -6.406051230518508e-01 -6.406051230454458e-01 6.40499e-12 2.90596e-11 3 1.841361921717950e+00 1.841361921727052e+00 9.10161e-12 9.73444e-12 ----------------------------------------------------------------------------------------------------- 24 U 1 1.873031766141496e+00 1.873031766135339e+00 6.15707e-12 1.40992e-11 2 4.684276685210939e+00 4.684276685213281e+00 2.34213e-12 1.74794e-11 3 1.104244436167878e+00 1.104244436170551e+00 2.67253e-12 9.89964e-12 ----------------------------------------------------------------------------------------------------- 25 U 1 -4.310404269910875e+00 -4.310404269910725e+00 1.50102e-13 2.43539e-11 2 5.059236914696136e-01 5.059236914702619e-01 6.48370e-13 2.24192e-11 3 -5.695771909261677e+00 -5.695771909263255e+00 1.57740e-12 1.16094e-11 ----------------------------------------------------------------------------------------------------- 26 U 1 -6.075429934479039e+00 -6.075429934466531e+00 1.25082e-11 3.83924e-11 2 2.748059624470036e+00 2.748059624468215e+00 1.82077e-12 1.83813e-11 3 -9.766127620098999e+00 -9.766127620103351e+00 4.35207e-12 1.20224e-11 ----------------------------------------------------------------------------------------------------- 27 U 1 6.557361077406092e+00 6.557361077410128e+00 4.03588e-12 3.48983e-11 2 5.916920745601027e+00 5.916920745602751e+00 1.72395e-12 4.32099e-12 3 1.195973995803145e+01 1.195973995803128e+01 1.66978e-13 4.66063e-11 ----------------------------------------------------------------------------------------------------- 28 U 1 -1.025544324781509e+00 -1.025544324782916e+00 1.40710e-12 5.35398e-11 2 1.704698733045033e+00 1.704698733045086e+00 5.37348e-14 6.78213e-12 3 1.366000973672981e+00 1.366000973675972e+00 2.99072e-12 4.20419e-11 ----------------------------------------------------------------------------------------------------- 29 U 1 -8.402610587013378e+00 -8.402610587011322e+00 2.05524e-12 1.75305e-10 * 2 1.111379945628593e+00 1.111379945635668e+00 7.07501e-12 2.23692e-11 3 -3.335393259938986e+00 -3.335393259939359e+00 3.73035e-13 2.87886e-10 * ----------------------------------------------------------------------------------------------------- 30 U 1 -1.960059555587791e-01 -1.960059555604097e-01 1.63053e-12 2.53239e-11 2 2.315586550730292e+00 2.315586550734849e+00 4.55769e-12 2.23594e-11 3 2.634072202357864e+00 2.634072202360476e+00 2.61169e-12 1.35358e-11 ----------------------------------------------------------------------------------------------------- 31 U 1 4.218765171322178e+00 4.218765171321929e+00 2.49578e-13 3.16307e-11 2 1.994648071435028e+00 1.994648071436470e+00 1.44196e-12 2.56652e-11 3 4.900003487728683e+00 4.900003487727819e+00 8.64198e-13 6.87983e-12 ----------------------------------------------------------------------------------------------------- 32 U 1 6.617845586763584e+00 6.617845586767372e+00 3.78808e-12 1.00986e-11 2 2.377214890155194e-01 2.377214890110729e-01 4.44647e-12 3.44439e-11 3 6.478044312623301e+00 6.478044312622221e+00 1.08002e-12 6.70797e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.85248e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = V | a0 = 4.20830059052 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 -1.192676519654853e+01 -1.192676519656699e+01 1.84635e-11 3.41576e-11 2 -1.293036397959748e+01 -1.293036397959823e+01 7.53175e-13 3.96945e-11 3 -1.031081620286551e+01 -1.031081620287390e+01 8.39151e-12 7.30473e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 2.111346485235199e+01 2.111346485242409e+01 7.21023e-11 5.46834e-11 2 -2.142893214049768e+01 -2.142893214050450e+01 6.82476e-12 8.62421e-11 3 -8.950202828966402e+00 -8.950202828966237e+00 1.65201e-13 9.12550e-11 ----------------------------------------------------------------------------------------------------- 3 V 1 4.107940310476358e+01 4.107940310476079e+01 2.79243e-12 7.37259e-11 2 -2.414073338486777e+01 -2.414073338486630e+01 1.47082e-12 7.00204e-11 3 -8.353262081172989e+00 -8.353262081172099e+00 8.89955e-13 1.02540e-10 ----------------------------------------------------------------------------------------------------- 4 V 1 -6.044737156485353e+01 -6.044737156482464e+01 2.88978e-11 7.40457e-11 2 4.047996507510712e+01 4.047996507512399e+01 1.68683e-11 1.63894e-10 3 -3.833208823943109e+01 -3.833208823944459e+01 1.35003e-11 1.04805e-11 ----------------------------------------------------------------------------------------------------- 5 V 1 -2.407684643084877e+01 -2.407684643084229e+01 6.48015e-12 7.30083e-11 2 -8.641707949240862e+00 -8.641707949236560e+00 4.30234e-12 2.10036e-11 3 -2.949658223869208e+00 -2.949658223855139e+00 1.40692e-11 4.86424e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 2.199455976136381e+01 2.199455976136390e+01 8.52651e-14 6.50147e-11 2 1.996412671614209e+01 1.996412671614316e+01 1.07292e-12 9.20686e-11 3 -2.573187300888896e+01 -2.573187300888485e+01 4.11760e-12 6.25171e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 6.354485494550557e+00 6.354485494555392e+00 4.83436e-12 6.16076e-11 2 -2.383898110563798e+01 -2.383898110562764e+01 1.03384e-11 2.37652e-10 3 2.738008536383449e+01 2.738008536382525e+01 9.23706e-12 1.52205e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 -3.362261210300183e+01 -3.362261210298907e+01 1.27613e-11 5.90674e-11 2 -3.240245553529704e+01 -3.240245553530193e+01 4.88143e-12 2.13262e-10 3 -2.258892136499453e+01 -2.258892136499429e+01 2.34479e-13 6.90790e-11 ----------------------------------------------------------------------------------------------------- 9 V 1 -1.646243053776179e+01 -1.646243053776159e+01 2.06057e-13 1.77245e-11 2 1.105415944188443e+01 1.105415944188348e+01 9.53904e-13 2.35030e-11 3 -3.146763967331078e+00 -3.146763967323276e+00 7.80220e-12 3.41203e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -3.226295866184937e+00 -3.226295866187353e+00 2.41629e-12 6.49738e-11 2 -5.196295466621254e+00 -5.196295466620898e+00 3.55271e-13 4.58621e-10 * 3 -3.608692306891326e+00 -3.608692306909791e+00 1.84648e-11 7.55476e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 5.461358468263375e+00 5.461358468255670e+00 7.70495e-12 3.20224e-11 2 2.069567209188202e+01 2.069567209188192e+01 1.03029e-13 5.76179e-11 3 1.102398569519372e+01 1.102398569519056e+01 3.16192e-12 5.45093e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 2.067939966002924e+00 2.067939965987447e+00 1.54770e-11 7.09548e-11 2 -2.191573335838082e+00 -2.191573335836511e+00 1.57030e-12 3.95635e-11 3 2.778588730911801e+00 2.778588730906924e+00 4.87699e-12 2.41442e-11 ----------------------------------------------------------------------------------------------------- 13 V 1 -3.352181128336861e+01 -3.352181128335977e+01 8.83915e-12 9.30171e-11 2 2.024999866218571e+01 2.024999866218194e+01 3.76943e-12 1.29727e-10 3 -3.460656979871020e+01 -3.460656979873523e+01 2.50324e-11 9.30385e-11 ----------------------------------------------------------------------------------------------------- 14 V 1 1.461304113198026e+01 1.461304113197523e+01 5.03242e-12 9.21041e-12 2 3.422802817714463e+00 3.422802817699768e+00 1.46954e-11 9.86242e-11 3 -1.626086748062293e+01 -1.626086748063096e+01 8.02913e-12 1.20508e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 3.624758086413557e+01 3.624758086414388e+01 8.31335e-12 9.98028e-11 2 1.431031504576986e+01 1.431031504576345e+01 6.41087e-12 1.17865e-10 3 3.341074495005528e+01 3.341074495005956e+01 4.27747e-12 8.89173e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 -1.029782534059418e+01 -1.029782534059865e+01 4.47109e-12 8.65246e-11 2 1.369476268405464e+01 1.369476268404851e+01 6.12665e-12 8.09770e-11 3 1.264449068995221e+01 1.264449068992447e+01 2.77378e-11 8.32294e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 -1.033563360271422e+01 -1.033563360271969e+01 5.46940e-12 1.57035e-10 2 -2.294126574872098e+01 -2.294126574874266e+01 2.16858e-11 1.87033e-10 3 2.108221669922622e+01 2.108221669923522e+01 8.99902e-12 1.83249e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 3.863113809320525e+01 3.863113809320154e+01 3.71614e-12 9.72804e-11 2 -1.432409773956981e+01 -1.432409773956968e+01 1.29674e-13 8.56545e-10 * 3 1.500723274497491e+01 1.500723274497575e+01 8.45546e-13 9.55680e-12 ----------------------------------------------------------------------------------------------------- 19 V 1 -8.815888847439544e+00 -8.815888847446205e+00 6.66134e-12 3.54383e-11 2 -8.490648509167565e-01 -8.490648508579594e-01 5.87972e-11 7.57717e-11 3 4.303707336393206e+00 4.303707336404329e+00 1.11235e-11 1.82022e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 -1.341879437861880e+01 -1.341879437863484e+01 1.60441e-11 2.06196e-10 2 -4.320948533344781e+00 -4.320948533342626e+00 2.15561e-12 1.99475e-10 3 1.269684663018443e+01 1.269684663018628e+01 1.85096e-12 4.67200e-11 ----------------------------------------------------------------------------------------------------- 21 V 1 -1.415046743694888e+00 -1.415046743686200e+00 8.68794e-12 6.43667e-11 2 2.615623078171127e+00 2.615623078139776e+00 3.13509e-11 8.71467e-11 3 -1.778883445013981e+01 -1.778883445013748e+01 2.33769e-12 1.78737e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 1.827367598998882e+01 1.827367598999208e+01 3.25429e-12 1.55566e-10 2 -3.155425392573976e+00 -3.155425392574652e+00 6.75904e-13 2.35734e-10 3 1.722316871532303e+01 1.722316871531821e+01 4.81393e-12 4.57838e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 2.337600962450358e+01 2.337600962451346e+01 9.88720e-12 3.72999e-11 2 -1.601588287540795e+01 -1.601588287540723e+01 7.21201e-13 7.61311e-11 3 8.174342776093747e+00 8.174342776099893e+00 6.14619e-12 3.02158e-11 ----------------------------------------------------------------------------------------------------- 24 V 1 -2.476598516028018e+01 -2.476598516027034e+01 9.84102e-12 9.29212e-11 2 2.105951512201667e+01 2.105951512199690e+01 1.97673e-11 8.95568e-11 3 -4.213996639948756e+00 -4.213996639957569e+00 8.81251e-12 1.26892e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 -1.320451212612041e+01 -1.320451212612655e+01 6.13909e-12 1.05331e-10 2 -1.492640975655723e+01 -1.492640975655236e+01 4.86722e-12 1.06764e-10 3 -3.452965510806256e+01 -3.452965510805491e+01 7.65255e-12 1.14248e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -1.885878755604331e+01 -1.885878755604913e+01 5.81935e-12 1.10955e-10 2 1.246398235592118e+01 1.246398235591642e+01 4.75886e-12 1.07525e-10 3 -2.836805411129370e+01 -2.836805411131124e+01 1.75469e-11 3.11076e-11 ----------------------------------------------------------------------------------------------------- 27 V 1 2.414332097163491e+01 2.414332097158740e+01 4.75104e-11 1.78535e-10 2 7.186855044647242e+00 7.186855044634950e+00 1.22924e-11 1.07990e-10 3 3.076257911649828e+01 3.076257911648396e+01 1.43245e-11 3.46425e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 -3.620854917465071e+00 -3.620854917461688e+00 3.38218e-12 2.98011e-11 2 1.686352064199256e+01 1.686352064200209e+01 9.52838e-12 7.29585e-11 3 1.846943162500713e+01 1.846943162498458e+01 2.25562e-11 4.64730e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 1.962120514290257e+01 1.962120514288274e+01 1.98241e-11 8.05009e-11 2 -2.377006076662942e+00 -2.377006076682215e+00 1.92730e-11 3.39003e-09 * 3 3.256601206610934e+01 3.256601206609924e+01 1.00968e-11 1.16188e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -4.001996378650846e+00 -4.001996378667208e+00 1.63620e-11 2.54907e-11 2 7.323894249668724e+00 7.323894249670005e+00 1.28075e-12 1.28943e-10 3 -1.351494509820165e+01 -1.351494509820911e+01 7.45892e-12 1.42736e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 2.533448129251237e+00 2.533448129259896e+00 8.65841e-12 1.85398e-09 * 2 5.675216223613915e-01 5.675216223515170e-01 9.87443e-12 2.91914e-10 3 1.123552955183853e+01 1.123552955182010e+01 1.84261e-11 2.02730e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 1.650882643929109e+01 1.650882643927550e+01 1.55893e-11 1.43423e-11 2 -2.271570778166634e+00 -2.271570778166536e+00 9.85878e-14 1.51195e-10 3 1.449623821979438e+01 1.449623821977596e+01 1.84173e-11 1.64791e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 19, direction = 2: |F_model - F_numer| error = --------------------------------- = 6.92494e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = W | a0 = 4.45584487915 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -1.031706695358292e+02 -1.031706695357899e+02 3.92930e-11 1.31379e-10 2 -1.240874340334229e+02 -1.240874340334782e+02 5.53086e-11 2.99394e-10 3 -1.643485176739423e+02 -1.643485176739335e+02 8.81073e-12 2.40021e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 7.051844639294416e+01 7.051844639293296e+01 1.11982e-11 2.41670e-10 2 4.234442052116306e+01 4.234442052117738e+01 1.43245e-11 9.11413e-11 3 -5.596945610272758e+01 -5.596945610272601e+01 1.57030e-12 2.44697e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 5.182442133679650e+01 5.182442133679591e+01 5.89750e-13 7.23759e-11 2 -5.161606872277846e+01 -5.161606872276163e+01 1.68257e-11 1.22036e-10 3 1.406398274325287e+02 1.406398274326329e+02 1.04251e-10 1.52141e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -5.233448598783243e+01 -5.233448598779032e+01 4.21139e-11 2.36440e-10 2 1.093302619055808e+02 1.093302619055464e+02 3.43476e-11 7.76765e-11 3 1.597359032754486e+02 1.597359032754775e+02 2.88480e-11 2.69978e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 -1.169619300450934e+01 -1.169619300448084e+01 2.85034e-11 4.31317e-11 2 -6.691030254665695e+01 -6.691030254665861e+01 1.66267e-12 4.35705e-11 3 -7.580902424352692e+01 -7.580902424353425e+01 7.33280e-12 2.95458e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 4.286609371421221e+01 4.286609371420931e+01 2.89191e-12 2.18359e-09 * 2 7.707435095317292e+01 7.707435095318343e+01 1.05018e-11 1.46916e-09 * 3 -5.449045581876019e+01 -5.449045581874878e+01 1.14113e-11 2.61785e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 3.085000465804344e+01 3.085000465815540e+01 1.11957e-10 1.19404e-09 * 2 -3.862990040909787e+01 -3.862990040910503e+01 7.16227e-12 4.22460e-10 3 6.900232192085804e+01 6.900232192083135e+01 2.66880e-11 2.31651e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 3.324511735176252e+01 3.324511735172073e+01 4.17941e-11 3.15907e-11 2 -2.928128248474010e+01 -2.928128248475356e+01 1.34541e-11 2.38590e-10 3 2.698725912458223e+01 2.698725912449554e+01 8.66933e-11 3.39213e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 -6.043718780826119e+00 -6.043718780866201e+00 4.00826e-11 7.96705e-11 2 3.734497297881606e+01 3.734497297881774e+01 1.67688e-12 1.47125e-10 3 -2.124956401495415e+01 -2.124956401496188e+01 7.73426e-12 4.31868e-11 ----------------------------------------------------------------------------------------------------- 10 W 1 -3.571001684387474e+00 -3.571001684367041e+00 2.04334e-11 2.37914e-10 2 -3.403991765875291e+00 -3.403991765826881e+00 4.84106e-11 9.10498e-11 3 -5.907529702543062e+01 -5.907529702545324e+01 2.26166e-11 1.53527e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 -1.075788188074152e+02 -1.075788188074671e+02 5.18838e-11 7.97797e-11 2 -5.684162135517170e+01 -5.684162135517651e+01 4.81037e-12 2.91963e-09 * 3 -3.357369363705133e+01 -3.357369363706323e+01 1.19016e-11 1.03860e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -1.532234291260384e+01 -1.532234291254744e+01 5.64064e-11 3.38765e-10 2 -6.196662390670125e+00 -6.196662390660709e+00 9.41647e-12 6.92797e-11 3 3.521267687732370e+01 3.521267687730948e+01 1.42251e-11 1.63460e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 -4.180901709397045e+01 -4.180901709396664e+01 3.80851e-12 3.55342e-11 2 2.549946893408687e+01 2.549946893410520e+01 1.83249e-11 1.42062e-10 3 -9.098025641212918e+01 -9.098025641213496e+01 5.78382e-12 3.90614e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 2.580659250348363e+00 2.580659250451499e+00 1.03136e-10 1.37215e-10 2 3.154876260131511e+00 3.154876260130261e+00 1.25056e-12 4.45661e-11 3 7.062284290991258e+00 7.062284290999559e+00 8.30092e-12 2.76867e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 7.764336842061726e+01 7.764336842065167e+01 3.44045e-11 5.93474e-09 * 2 5.124919522192791e+01 5.124919522194170e+01 1.37916e-11 1.92610e-09 * 3 -3.907203745441441e+01 -3.907203745445978e+01 4.53753e-11 4.03851e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 9.127669003522510e+01 9.127669003524099e+01 1.58877e-11 2.96467e-10 2 6.725647130975491e+01 6.725647130966991e+01 8.50093e-11 1.92600e-10 3 4.184267171982708e+01 4.184267171982331e+01 3.77298e-12 5.65805e-11 ----------------------------------------------------------------------------------------------------- 17 W 1 -1.248575541900889e+01 -1.248575541896314e+01 4.57465e-11 1.48850e-10 2 -5.183058692855750e+00 -5.183058692857166e+00 1.41664e-12 6.08832e-10 3 1.568618464733224e+00 1.568618464751608e+00 1.83835e-11 1.24570e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 -6.687818496056630e+01 -6.687818496058530e+01 1.89999e-11 2.22443e-10 2 -7.533948315484906e+01 -7.533948315482978e+01 1.92841e-11 7.98622e-10 3 2.288296466970371e+01 2.288296466973031e+01 2.65956e-11 5.60370e-11 ----------------------------------------------------------------------------------------------------- 19 W 1 1.329895176439128e+01 1.329895176439192e+01 6.41265e-13 3.64436e-10 2 -1.828633112067151e+01 -1.828633112065218e+01 1.93374e-11 3.49480e-11 3 5.757714739914356e+00 5.757714739810250e+00 1.04105e-10 4.40314e-11 ----------------------------------------------------------------------------------------------------- 20 W 1 -4.394371069909001e+01 -4.394371069909393e+01 3.92220e-12 1.71497e-10 2 -2.817143467960667e+01 -2.817143467961588e+01 9.20863e-12 2.01538e-10 3 2.028056495481983e+01 2.028056495480522e+01 1.46123e-11 2.55810e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 -5.416365234755075e+01 -5.416365234761410e+01 6.33449e-11 1.38400e-10 2 7.125479573862971e+00 7.125479573836606e+00 2.63647e-11 1.68524e-10 3 -5.598844361203876e+01 -5.598844361201031e+01 2.84501e-11 1.03931e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 1.687628095139489e+01 1.687628095136873e+01 2.61551e-11 4.29559e-11 2 -4.598333866410132e+01 -4.598333866415712e+01 5.57918e-11 2.23800e-10 3 4.778229519696484e+01 4.778229519693807e+01 2.67661e-11 7.46496e-11 ----------------------------------------------------------------------------------------------------- 23 W 1 3.524565798438108e+01 3.524565798441044e+01 2.93667e-11 1.43544e-10 2 8.120607153525844e+00 8.120607153524256e+00 1.58806e-12 2.29663e-10 3 4.155962063780416e+01 4.155962063780392e+01 2.34479e-13 6.63434e-11 ----------------------------------------------------------------------------------------------------- 24 W 1 1.352106179171490e+02 1.352106179171461e+02 2.89901e-12 2.94847e-10 2 -1.234457648270108e+02 -1.234457648270497e+02 3.89662e-11 2.36255e-10 3 2.453224212993074e+01 2.453224212982108e+01 1.09658e-10 3.91228e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 -5.468568224565619e+01 -5.468568224578269e+01 1.26498e-10 1.11452e-09 2 -2.688208470457380e+01 -2.688208470457818e+01 4.37339e-12 3.33173e-11 3 -6.418788593569909e+01 -6.418788593570271e+01 3.62377e-12 2.77836e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 -2.246794218438654e+01 -2.246794218432645e+01 6.00835e-11 1.08606e-10 2 5.538733210122274e+01 5.538733210114225e+01 8.04903e-11 2.64961e-10 3 -5.651504837166858e+01 -5.651504837159995e+01 6.86313e-11 8.72738e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 -8.943069302995767e+01 -8.943069303008473e+01 1.27059e-10 5.69912e-10 2 1.233216177710584e+02 1.233216177710616e+02 3.18323e-12 5.72939e-10 3 2.743959686345539e+01 2.743959686345568e+01 2.94875e-13 3.76133e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 -3.101321769001649e+00 -3.101321768971631e+00 3.00182e-11 1.40131e-10 2 1.137797727770477e+01 1.137797727767700e+01 2.77698e-11 8.02137e-10 3 2.115795191090202e+01 2.115795191095792e+01 5.58948e-11 1.79025e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 2.712368198261191e+01 2.712368198259189e+01 2.00160e-11 3.49765e-11 2 5.518310710196536e+01 5.518310710190546e+01 5.98988e-11 1.31962e-10 3 6.449883956813272e+00 6.449883956775607e+00 3.76650e-11 1.81958e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 2.607067488610742e+01 2.607067488609618e+01 1.12408e-11 1.23098e-10 2 6.923184711116436e+01 6.923184711116184e+01 2.51532e-12 4.87390e-10 3 -8.463111550660014e+01 -8.463111550660545e+01 5.31486e-12 3.91111e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 7.672817024654448e+00 7.672817024662068e+00 7.61968e-12 3.73641e-10 2 -6.478003255523062e+01 -6.478003255517520e+01 5.54223e-11 2.97860e-10 3 5.339399272910501e+01 5.339399272908371e+01 2.12950e-11 3.78201e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 2.637970679195251e+01 2.637970679194078e+01 1.17275e-11 3.21719e-09 * 2 2.203680593217443e+01 2.203680593204673e+01 1.27695e-10 2.14865e-10 3 1.026024049132371e+02 1.026024049132210e+02 1.60583e-11 3.70179e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 14, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.99650e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Xe | a0 = 3.85073852539 | (Configuration in file "config-Xe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Xe 1 4.285253853796774e-02 4.285253853799884e-02 3.11001e-14 1.57041e-13 2 3.575574811155900e-02 3.575574811153536e-02 2.36408e-14 1.49908e-13 3 4.304812227172699e-02 4.304812227173350e-02 6.50868e-15 9.48686e-14 ----------------------------------------------------------------------------------------------------- 2 Xe 1 -4.175352300601320e-01 -4.175352300602053e-01 7.33302e-14 2.28428e-13 2 2.702372685694075e-01 2.702372685693707e-01 3.68039e-14 7.44182e-13 3 -1.473324009993226e-01 -1.473324009992808e-01 4.17721e-14 4.40814e-13 ----------------------------------------------------------------------------------------------------- 3 Xe 1 -9.948473942665527e-01 -9.948473942666565e-01 1.03806e-13 2.97318e-13 2 -3.970139933838272e-01 -3.970139933836340e-01 1.93234e-13 2.03115e-13 3 -6.531555758522888e-01 -6.531555758523049e-01 1.60982e-14 1.01230e-12 ----------------------------------------------------------------------------------------------------- 4 Xe 1 -3.991265674758734e-01 -3.991265674758529e-01 2.04836e-14 7.41074e-13 2 -3.582725732493350e-01 -3.582725732493491e-01 1.40998e-14 2.31648e-13 3 -4.995529092301156e-02 -4.995529092302770e-02 1.61399e-14 3.54813e-13 ----------------------------------------------------------------------------------------------------- 5 Xe 1 2.627768810719621e-01 2.627768810719080e-01 5.40679e-14 1.05083e-13 2 -3.513415177818154e-01 -3.513415177818646e-01 4.91829e-14 7.30249e-13 3 -1.281609367100675e-01 -1.281609367100053e-01 6.22280e-14 7.53453e-13 ----------------------------------------------------------------------------------------------------- 6 Xe 1 -3.629005358801021e-02 -3.629005358790115e-02 1.09059e-13 6.73177e-13 2 6.624524383739955e-02 6.624524383745625e-02 5.67046e-14 5.39777e-13 3 -4.370165105238553e-02 -4.370165105233398e-02 5.15560e-14 3.00676e-13 ----------------------------------------------------------------------------------------------------- 7 Xe 1 2.374517230524929e-01 2.374517230525185e-01 2.55906e-14 8.87346e-14 2 -2.993924156940156e-01 -2.993924156939854e-01 3.01981e-14 7.02660e-13 3 -2.103192399050074e-01 -2.103192399049714e-01 3.59990e-14 1.18316e-12 ----------------------------------------------------------------------------------------------------- 8 Xe 1 4.627110009729181e-01 4.627110009730191e-01 1.01030e-13 5.34406e-13 2 8.428198130221088e-01 8.428198130221222e-01 1.33227e-14 1.05971e-12 3 -3.238076952083729e-01 -3.238076952083337e-01 3.91354e-14 2.65954e-13 ----------------------------------------------------------------------------------------------------- 9 Xe 1 4.303572889876209e-02 4.303572889882104e-02 5.89459e-14 7.63632e-13 2 -2.983101133319143e-02 -2.983101133316921e-02 2.22287e-14 2.18540e-13 3 4.769375375517480e-02 4.769375375511696e-02 5.78357e-14 1.22041e-13 ----------------------------------------------------------------------------------------------------- 10 Xe 1 1.611384468160865e-02 1.611384468160854e-02 1.07553e-16 3.69101e-13 2 -3.039829788299839e-02 -3.039829788301621e-02 1.78260e-14 4.91829e-14 3 5.245676339230067e-02 5.245676339239441e-02 9.37306e-14 2.74201e-12 ----------------------------------------------------------------------------------------------------- 11 Xe 1 1.001832167350292e-01 1.001832167350328e-01 3.63598e-15 2.10026e-13 2 4.400458337147412e-01 4.400458337145857e-01 1.55542e-13 8.89333e-12 * 3 -2.838883602161645e-01 -2.838883602162340e-01 6.95000e-14 1.89015e-13 ----------------------------------------------------------------------------------------------------- 12 Xe 1 -7.112919659351146e-01 -7.112919659354380e-01 3.23408e-13 9.57234e-13 2 1.221890079907469e-01 1.221890079908281e-01 8.12544e-14 1.93262e-13 3 -6.333666443775454e-01 -6.333666443775775e-01 3.20854e-14 9.00391e-13 ----------------------------------------------------------------------------------------------------- 13 Xe 1 -9.423694277531652e-04 -9.423694277935619e-04 4.03967e-14 7.80530e-13 2 -1.887447132637192e-01 -1.887447132636711e-01 4.80727e-14 5.39652e-13 3 -1.155903762107058e-01 -1.155903762108160e-01 1.10245e-13 1.23238e-12 ----------------------------------------------------------------------------------------------------- 14 Xe 1 1.389303289342543e-02 1.389303289344156e-02 1.61312e-14 1.86203e-12 2 -2.299483613019949e-02 -2.299483613025236e-02 5.28709e-14 4.25163e-13 3 -1.042905990431058e-02 -1.042905990426974e-02 4.08354e-14 2.93819e-13 ----------------------------------------------------------------------------------------------------- 15 Xe 1 1.127339938964010e+00 1.127339938964098e+00 8.85958e-14 6.18838e-13 2 -2.551539828912768e-01 -2.551539828912430e-01 3.38063e-14 2.18880e-13 3 -9.616830411882967e-01 -9.616830411881068e-01 1.89959e-13 4.87388e-13 ----------------------------------------------------------------------------------------------------- 16 Xe 1 -1.821789087486687e-01 -1.821789087486498e-01 1.89293e-14 5.31991e-13 2 3.808016599591404e-01 3.808016599591091e-01 3.13083e-14 1.90842e-12 3 7.779401504616257e-02 7.779401504621475e-02 5.21805e-14 1.58271e-12 ----------------------------------------------------------------------------------------------------- 17 Xe 1 -6.225849378584102e-01 -6.225849378587081e-01 2.97873e-13 3.71814e-13 2 -1.736444083375197e-01 -1.736444083374624e-01 5.72875e-14 6.93778e-13 3 -7.054202286058006e-01 -7.054202286058973e-01 9.67004e-14 1.01452e-12 ----------------------------------------------------------------------------------------------------- 18 Xe 1 -5.984510585422220e-01 -5.984510585423096e-01 8.75966e-14 4.57967e-13 2 1.236622888945663e+00 1.236622888945597e+00 6.57252e-14 1.12932e-12 3 -1.041059190592188e+00 -1.041059190592196e+00 8.88178e-15 1.12022e-12 ----------------------------------------------------------------------------------------------------- 19 Xe 1 6.834193473899037e-01 6.834193473899344e-01 3.06422e-14 6.82343e-13 2 -1.242708949034517e+00 -1.242708949034356e+00 1.61204e-13 9.60787e-13 3 1.257737082081847e+00 1.257737082081696e+00 1.51656e-13 9.08829e-13 ----------------------------------------------------------------------------------------------------- 20 Xe 1 -4.111867209230756e-01 -4.111867209229163e-01 1.59317e-13 8.95839e-13 2 4.305612850131567e-01 4.305612850131434e-01 1.32672e-14 6.82066e-13 3 2.912071664157820e-01 2.912071664157278e-01 5.42344e-14 2.92488e-13 ----------------------------------------------------------------------------------------------------- 21 Xe 1 9.474291099608406e-01 9.474291099610296e-01 1.88960e-13 4.66627e-13 2 -1.084779928894903e+00 -1.084779928894932e+00 2.90878e-14 4.57412e-14 3 1.093507316756736e+00 1.093507316756660e+00 7.61613e-14 5.67102e-13 ----------------------------------------------------------------------------------------------------- 22 Xe 1 1.493394291709584e-01 1.493394291709282e-01 3.02258e-14 8.99919e-13 2 5.133306537092760e-01 5.133306537092002e-01 7.58282e-14 2.38809e-13 3 -4.887818465444796e-02 -4.887818465411689e-02 3.31069e-13 6.98386e-13 ----------------------------------------------------------------------------------------------------- 23 Xe 1 4.940906804510843e-03 4.940906804473984e-03 3.68594e-14 4.29164e-13 2 -1.989358421951322e-01 -1.989358421951556e-01 2.33980e-14 7.10987e-13 3 2.010244940126135e-01 2.010244940126374e-01 2.39253e-14 3.18356e-13 ----------------------------------------------------------------------------------------------------- 24 Xe 1 6.978899241898023e-01 6.978899241898560e-01 5.36238e-14 1.11711e-12 2 -2.357844551583551e-01 -2.357844551583013e-01 5.37903e-14 8.59868e-13 3 3.931957980776605e-01 3.931957980777411e-01 8.06022e-14 2.35884e-12 ----------------------------------------------------------------------------------------------------- 25 Xe 1 -5.235732313467933e-02 -5.235732313461018e-02 6.91530e-14 9.87321e-13 2 -1.110589850282585e-01 -1.110589850281276e-01 1.30895e-13 1.30687e-13 3 4.320715948875892e-02 4.320715948879816e-02 3.92394e-14 7.51357e-12 * ----------------------------------------------------------------------------------------------------- 26 Xe 1 7.649700552063373e-01 7.649700552060784e-01 2.58904e-13 8.46989e-13 2 1.446732447363223e-01 1.446732447363424e-01 2.00673e-14 1.61285e-12 3 6.112975474498050e-01 6.112975474498110e-01 5.99520e-15 8.14016e-13 ----------------------------------------------------------------------------------------------------- 27 Xe 1 -3.465966548301731e-01 -3.465966548302439e-01 7.07767e-14 3.41116e-13 2 5.364598203987321e-01 5.364598203987789e-01 4.68514e-14 4.79283e-13 3 9.954711300521751e-02 9.954711300516730e-02 5.02098e-14 2.39503e-13 ----------------------------------------------------------------------------------------------------- 28 Xe 1 3.046935527368217e-02 3.046935527384847e-02 1.66298e-13 2.00832e-13 2 -5.325993631938235e-03 -5.325993631875406e-03 6.28291e-14 1.04096e-13 3 5.082744835789584e-04 5.082744837252458e-04 1.46287e-13 1.25978e-12 ----------------------------------------------------------------------------------------------------- 29 Xe 1 -8.918631750931114e-01 -8.918631750927609e-01 3.50497e-13 9.83325e-13 2 -2.443478820892616e-01 -2.443478820894144e-01 1.52794e-13 5.19057e-13 3 9.941471787153625e-01 9.941471787153097e-01 5.28466e-14 1.15230e-12 ----------------------------------------------------------------------------------------------------- 30 Xe 1 1.584680441350804e-01 1.584680441352156e-01 1.35253e-13 1.03337e-12 2 5.955873728026563e-01 5.955873728027090e-01 5.27356e-14 5.76761e-13 3 -4.643948577815256e-01 -4.643948577818273e-01 3.01759e-13 5.32407e-13 ----------------------------------------------------------------------------------------------------- 31 Xe 1 1.430949380813586e-01 1.430949380812360e-01 1.22624e-13 1.01885e-12 2 -6.497402921064487e-01 -6.497402921064923e-01 4.36318e-14 5.53224e-13 3 4.762002379088502e-01 4.762002379086852e-01 1.65090e-13 4.89053e-13 ----------------------------------------------------------------------------------------------------- 32 Xe 1 -2.211266561368732e-01 -2.211266561371301e-01 2.56878e-13 5.47312e-13 2 2.641402372758024e-01 2.641402372758530e-01 5.05151e-14 3.05977e-13 3 1.385707113198629e-01 1.385707113198477e-01 1.51545e-14 4.59133e-13 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.87812e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Y | a0 = 5.22600269318 | (Configuration in file "config-Y.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Y 1 -2.639405565485791e+00 -2.639405565489869e+00 4.07807e-12 3.38525e-11 2 -1.398697922824501e+01 -1.398697922824974e+01 4.73221e-12 3.62430e-11 3 -1.380761968851718e+01 -1.380761968851351e+01 3.66285e-12 5.20313e-11 ----------------------------------------------------------------------------------------------------- 2 Y 1 -2.303313599228472e+01 -2.303313599227094e+01 1.37774e-11 1.22320e-11 2 -3.245505565974641e+01 -3.245505565974205e+01 4.36273e-12 2.37392e-11 3 -1.982044139853415e+01 -1.982044139852584e+01 8.31335e-12 3.23794e-11 ----------------------------------------------------------------------------------------------------- 3 Y 1 -1.061796741043805e+01 -1.061796741043637e+01 1.67510e-12 7.31895e-11 2 -4.933838238310496e-02 -4.933838238238711e-02 7.17856e-13 8.20527e-11 3 1.573839337274325e+01 1.573839337274269e+01 5.64881e-13 1.93996e-11 ----------------------------------------------------------------------------------------------------- 4 Y 1 1.593439027915826e+00 1.593439027923419e+00 7.59304e-12 1.06475e-10 2 3.309768743657123e+00 3.309768743655455e+00 1.66755e-12 1.72325e-10 3 2.843238634915565e+01 2.843238634916017e+01 4.51905e-12 3.90443e-11 ----------------------------------------------------------------------------------------------------- 5 Y 1 5.720277101049190e+00 5.720277101049995e+00 8.05578e-13 4.06883e-11 2 -1.649547044713174e+01 -1.649547044713466e+01 2.92744e-12 1.97311e-10 3 -2.256474339535184e+01 -2.256474339533921e+01 1.26299e-11 1.68551e-10 ----------------------------------------------------------------------------------------------------- 6 Y 1 2.526722152955067e+01 2.526722152955137e+01 6.96332e-13 2.09752e-11 2 -5.246457157627397e+00 -5.246457157662412e+00 3.50155e-11 8.27063e-11 3 -9.658820179412187e+00 -9.658820179407769e+00 4.41780e-12 1.37343e-10 ----------------------------------------------------------------------------------------------------- 7 Y 1 1.910022094573525e+00 1.910022094576682e+00 3.15747e-12 1.92706e-11 2 4.338885626463959e-01 4.338885626501813e-01 3.78536e-12 5.03759e-11 3 7.283544523587553e+00 7.283544523606402e+00 1.88489e-11 4.62519e-11 ----------------------------------------------------------------------------------------------------- 8 Y 1 1.884319066126794e+01 1.884319066126216e+01 5.77316e-12 4.81144e-11 2 -8.112998000946879e+00 -8.112998000957489e+00 1.06102e-11 4.05507e-11 3 4.374787370481101e+01 4.374787370481395e+01 2.94875e-12 4.32578e-11 ----------------------------------------------------------------------------------------------------- 9 Y 1 -1.211241863843227e+01 -1.211241863844751e+01 1.52394e-11 8.75389e-11 2 2.013112792406421e+01 2.013112792407639e+01 1.21858e-11 1.83746e-11 3 -1.084566679037691e+01 -1.084566679037346e+01 3.45501e-12 5.31628e-11 ----------------------------------------------------------------------------------------------------- 10 Y 1 -1.683574483805873e+01 -1.683574483806082e+01 2.08900e-12 6.91394e-11 2 5.950943270242585e+00 5.950943270242675e+00 8.97060e-14 4.20570e-11 3 -2.445648650383809e+01 -2.445648650381547e+01 2.26166e-11 3.70015e-11 ----------------------------------------------------------------------------------------------------- 11 Y 1 -3.065812043166887e+01 -3.065812043167621e+01 7.34346e-12 3.16611e-10 * 2 1.308523279606516e+01 1.308523279606130e+01 3.85647e-12 5.53531e-11 3 2.809241199040570e+01 2.809241199039762e+01 8.07532e-12 7.31362e-11 ----------------------------------------------------------------------------------------------------- 12 Y 1 -1.182064745728561e+01 -1.182064745728701e+01 1.39444e-12 1.73728e-11 2 -1.820251940046558e+00 -1.820251940043271e+00 3.28670e-12 1.25782e-11 3 -1.207486497916726e+01 -1.207486497917401e+01 6.74483e-12 3.00773e-11 ----------------------------------------------------------------------------------------------------- 13 Y 1 1.640629828531084e+01 1.640629828531387e+01 3.02691e-12 9.72378e-12 2 3.410423788210205e+01 3.410423788211521e+01 1.31593e-11 1.20060e-10 3 -1.406280447020473e+01 -1.406280447021507e+01 1.03384e-11 1.27704e-10 ----------------------------------------------------------------------------------------------------- 14 Y 1 1.058754102557399e+01 1.058754102556761e+01 6.38245e-12 4.52776e-11 2 9.880928689785362e+00 9.880928689773290e+00 1.20721e-11 9.25304e-12 3 -1.853820699013044e+01 -1.853820699012503e+01 5.41434e-12 2.66098e-11 ----------------------------------------------------------------------------------------------------- 15 Y 1 1.142164875268819e+01 1.142164875268845e+01 2.64677e-13 5.00489e-11 2 -2.161957143046610e+01 -2.161957143040362e+01 6.24780e-11 4.28361e-10 * 3 -9.429955312308971e+00 -9.429955312320095e+00 1.11235e-11 6.12204e-11 ----------------------------------------------------------------------------------------------------- 16 Y 1 8.732282956722656e+00 8.732282956734986e+00 1.23297e-11 8.25313e-11 2 1.571029186227793e+01 1.571029186228098e+01 3.04112e-12 1.14996e-10 3 2.151426832748096e+01 2.151426832747489e+01 6.06448e-12 8.13145e-11 ----------------------------------------------------------------------------------------------------- 17 Y 1 -8.303812657621176e+00 -8.303812657614236e+00 6.94023e-12 6.06484e-11 2 -3.398222204197226e+01 -3.398222204198325e+01 1.09850e-11 4.70806e-11 3 -3.994771915338128e+01 -3.994771915340338e+01 2.20979e-11 5.36318e-11 ----------------------------------------------------------------------------------------------------- 18 Y 1 4.240490967614532e+01 4.240490967610332e+01 4.20002e-11 3.00560e-11 2 -1.863573151641669e+01 -1.863573151641710e+01 4.01457e-13 4.14069e-11 3 -5.738146964467286e+01 -5.738146964467636e+01 3.50298e-12 9.16742e-11 ----------------------------------------------------------------------------------------------------- 19 Y 1 -1.273090483428924e+01 -1.273090483430291e+01 1.36673e-11 7.57758e-11 2 -2.360942250250902e+01 -2.360942250250550e+01 3.52074e-12 3.42034e-10 * 3 1.480282676588560e+01 1.480282676590633e+01 2.07283e-11 5.53175e-11 ----------------------------------------------------------------------------------------------------- 20 Y 1 -3.154789298489310e+01 -3.154789298488762e+01 5.48184e-12 7.63976e-11 2 2.942767219081877e+01 2.942767219081014e+01 8.62954e-12 2.66020e-10 3 5.508553495937404e+01 5.508553495935657e+01 1.74651e-11 2.00444e-11 ----------------------------------------------------------------------------------------------------- 21 Y 1 -1.051530543253246e+01 -1.051530543255259e+01 2.01332e-11 2.94271e-11 2 -1.406376012572894e+01 -1.406376012571958e+01 9.35785e-12 5.29727e-11 3 -3.081939944112583e+01 -3.081939944113390e+01 8.07177e-12 1.88621e-09 * ----------------------------------------------------------------------------------------------------- 22 Y 1 2.867085550166084e+00 2.867085550169262e+00 3.17790e-12 8.25917e-11 2 8.881581839417834e+00 8.881581839418978e+00 1.14397e-12 9.33209e-11 3 -3.269558681141273e+00 -3.269558681147491e+00 6.21769e-12 2.43587e-11 ----------------------------------------------------------------------------------------------------- 23 Y 1 1.586982150542277e+01 1.586982150540718e+01 1.55858e-11 1.18181e-11 2 -6.572376829987178e+00 -6.572376829953553e+00 3.36247e-11 3.27152e-11 3 1.077146911703640e+01 1.077146911704337e+01 6.97042e-12 1.06509e-10 ----------------------------------------------------------------------------------------------------- 24 Y 1 1.170320357432869e+01 1.170320357432381e+01 4.88143e-12 1.13751e-10 2 4.138621131551325e+01 4.138621131552107e+01 7.81597e-12 3.46382e-10 * 3 1.068805655239779e+01 1.068805655239222e+01 5.56177e-12 7.32214e-11 ----------------------------------------------------------------------------------------------------- 25 Y 1 -5.492231258029206e+01 -5.492231258031959e+01 2.75335e-11 5.68576e-11 2 -2.749386035626047e+01 -2.749386035626447e+01 4.00391e-12 3.55023e-11 3 -2.997009822955361e+01 -2.997009822951804e+01 3.55698e-11 1.19581e-10 ----------------------------------------------------------------------------------------------------- 26 Y 1 4.442481991373678e+01 4.442481991374399e+01 7.21201e-12 2.16325e-10 2 3.104496921793551e+01 3.104496921801976e+01 8.42455e-11 1.02371e-10 3 -6.847798698113702e+00 -6.847798698119438e+00 5.73586e-12 1.90389e-10 ----------------------------------------------------------------------------------------------------- 27 Y 1 1.928421197239940e+01 1.928421197238967e+01 9.72378e-12 4.46185e-11 2 3.299209645267440e+00 3.299209645298250e+00 3.08100e-11 4.54925e-11 3 4.692637275180076e+01 4.692637275179404e+01 6.71463e-12 1.01529e-10 ----------------------------------------------------------------------------------------------------- 28 Y 1 -5.501603629026791e+00 -5.501603629029633e+00 2.84217e-12 4.07105e-11 2 1.026543838058040e+01 1.026543838059060e+01 1.01927e-11 6.99512e-11 3 1.364883397032144e+01 1.364883397030976e+01 1.16849e-11 1.18025e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 -2.443780325322258e+01 -2.443780325321143e+01 1.11413e-11 4.61817e-11 2 -2.992331407632120e+01 -2.992331407630539e+01 1.58096e-11 2.83613e-11 3 1.648424971456557e+01 1.648424971458265e+01 1.70814e-11 1.16636e-10 ----------------------------------------------------------------------------------------------------- 30 Y 1 1.496189090884434e+01 1.496189090882881e+01 1.55289e-11 6.30997e-11 2 2.545255832594020e+01 2.545255832593775e+01 2.44427e-12 2.24357e-10 3 7.436347656906393e+00 7.436347656897709e+00 8.68372e-12 8.68265e-11 ----------------------------------------------------------------------------------------------------- 31 Y 1 -6.946281247017719e-01 -6.946281247002717e-01 1.50024e-12 2.51579e-11 2 -5.731433853964852e+00 -5.731433853961465e+00 3.38662e-12 3.92388e-11 3 7.559497515266581e-01 7.559497515414282e-01 1.47701e-11 9.87151e-11 ----------------------------------------------------------------------------------------------------- 32 Y 1 4.373839294537034e+00 4.373839294543926e+00 6.89138e-12 7.59339e-11 2 7.434182903439615e+00 7.434182903433065e+00 6.54943e-12 3.22432e-10 * 3 2.087134047831576e+00 2.087134047839867e+00 8.29026e-12 1.46474e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 31, direction = 3: |F_model - F_numer| error = --------------------------------- = 1.95384e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Yb | a0 = 5.14347743988 | (Configuration in file "config-Yb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Yb 1 -4.474039115370685e-01 -4.474039115364491e-01 6.19449e-13 6.57974e-13 2 -3.022347861013265e-01 -3.022347861010599e-01 2.66565e-13 8.53800e-12 3 9.940841580899959e-02 9.940841580941080e-02 4.11213e-13 7.03784e-13 ----------------------------------------------------------------------------------------------------- 2 Yb 1 -2.725124073979581e-01 -2.725124073971884e-01 7.69662e-13 4.76524e-12 2 1.391744860074812e+00 1.391744860075473e+00 6.61249e-13 2.93676e-12 3 1.278239286706126e-01 1.278239286708161e-01 2.03476e-13 3.74850e-12 ----------------------------------------------------------------------------------------------------- 3 Yb 1 2.221222327758162e-01 2.221222327758867e-01 7.04159e-14 6.29427e-12 2 -1.420274500538165e-01 -1.420274500536136e-01 2.02921e-13 1.79504e-12 3 -3.137081046002340e-01 -3.137081045997678e-01 4.66183e-13 2.64688e-12 ----------------------------------------------------------------------------------------------------- 4 Yb 1 -3.029334368275719e-01 -3.029334368272238e-01 3.48055e-13 1.98541e-12 2 -5.032812361520802e-01 -5.032812361511751e-01 9.05054e-13 7.52276e-12 3 -7.066208283210984e-01 -7.066208283211167e-01 1.83187e-14 4.06908e-12 ----------------------------------------------------------------------------------------------------- 5 Yb 1 -1.292209762765782e-01 -1.292209762763454e-01 2.32814e-13 3.73135e-12 2 -1.209171863596527e+00 -1.209171863596366e+00 1.60760e-13 3.00182e-12 3 -7.162863569796826e-01 -7.162863569789494e-01 7.33191e-13 2.23122e-12 ----------------------------------------------------------------------------------------------------- 6 Yb 1 3.612458564123950e-01 3.612458564109127e-01 1.48237e-12 8.81628e-13 2 1.040616530205239e+00 1.040616530204993e+00 2.45359e-13 2.28018e-12 3 -4.319259647072529e-01 -4.319259647070946e-01 1.58318e-13 1.52300e-12 ----------------------------------------------------------------------------------------------------- 7 Yb 1 1.337868348541250e+00 1.337868348541544e+00 2.93543e-13 2.22888e-12 2 -1.576514380803268e+00 -1.576514380802989e+00 2.78888e-13 7.32172e-11 * 3 8.774440737369928e-01 8.774440737357707e-01 1.22213e-12 6.85563e-12 ----------------------------------------------------------------------------------------------------- 8 Yb 1 -1.087343654908050e+00 -1.087343654908229e+00 1.78746e-13 2.67120e-12 2 1.085187270153585e+00 1.085187270153406e+00 1.78524e-13 8.29892e-12 3 -1.095873966303725e+00 -1.095873966303721e+00 3.99680e-15 4.15867e-12 ----------------------------------------------------------------------------------------------------- 9 Yb 1 -9.619908860018439e-01 -9.619908860018922e-01 4.82947e-14 2.59859e-12 2 -1.027018001947133e-01 -1.027018001942872e-01 4.26145e-13 1.23317e-12 3 -1.570058786844995e+00 -1.570058786845096e+00 1.01030e-13 3.90599e-12 ----------------------------------------------------------------------------------------------------- 10 Yb 1 1.315521203396318e-01 1.315521203395198e-01 1.12022e-13 2.30924e-11 * 2 9.786953319757160e-01 9.786953319756415e-01 7.44960e-14 3.96638e-12 3 -1.056805783373185e+00 -1.056805783372759e+00 4.25437e-13 2.11875e-12 ----------------------------------------------------------------------------------------------------- 11 Yb 1 1.213107320032849e+00 1.213107320033124e+00 2.75113e-13 2.95119e-12 2 -1.555098223174195e+00 -1.555098223174371e+00 1.75637e-13 1.69642e-12 3 1.814681723599864e+00 1.814681723601282e+00 1.41753e-12 3.77098e-12 ----------------------------------------------------------------------------------------------------- 12 Yb 1 -5.994290554230643e-01 -5.994290554210606e-01 2.00373e-12 3.50131e-12 2 5.291114501823496e-01 5.291114501827008e-01 3.51164e-13 3.35088e-12 3 5.723175629985087e-01 5.723175629982226e-01 2.86104e-13 5.80924e-12 ----------------------------------------------------------------------------------------------------- 13 Yb 1 -6.768759738138090e-02 -6.768759738174518e-02 3.64278e-13 3.39251e-12 2 -6.123188078762336e-01 -6.123188078757082e-01 5.25358e-13 8.58869e-13 3 -6.643909008272030e-02 -6.643909008221539e-02 5.04902e-13 3.57353e-13 ----------------------------------------------------------------------------------------------------- 14 Yb 1 1.260190182960697e-01 1.260190182959958e-01 7.38021e-14 2.81136e-13 2 9.822453432883849e-02 9.822453432845382e-02 3.84665e-13 1.62625e-12 3 1.119878103740598e-01 1.119878103746026e-01 5.42802e-13 2.58027e-11 * ----------------------------------------------------------------------------------------------------- 15 Yb 1 1.073658125832453e+00 1.073658125832904e+00 4.51417e-13 2.06946e-13 2 -6.643616644285625e-01 -6.643616644283515e-01 2.10942e-13 2.43316e-12 3 -1.660623381201810e+00 -1.660623381201696e+00 1.14131e-13 5.32818e-12 ----------------------------------------------------------------------------------------------------- 16 Yb 1 5.970805640186958e-01 5.970805640182123e-01 4.83502e-13 2.81797e-12 2 3.711258667196992e-01 3.711258667207041e-01 1.00486e-12 2.24393e-12 3 -5.267216916358842e-01 -5.267216916365216e-01 6.37379e-13 4.29079e-12 ----------------------------------------------------------------------------------------------------- 17 Yb 1 -3.234804366147300e-01 -3.234804366142088e-01 5.21250e-13 5.00700e-11 * 2 -4.973166365471112e-01 -4.973166365469264e-01 1.84797e-13 2.87864e-12 3 6.353684306650240e-01 6.353684306649968e-01 2.72005e-14 8.67084e-13 ----------------------------------------------------------------------------------------------------- 18 Yb 1 3.942575551231907e-01 3.942575551236369e-01 4.46143e-13 4.62436e-12 2 -1.917540080765755e-02 -1.917540080767595e-02 1.83985e-14 1.84615e-12 3 6.801012702384459e-01 6.801012702383065e-01 1.39444e-13 3.51363e-12 ----------------------------------------------------------------------------------------------------- 19 Yb 1 -4.481610768280301e-01 -4.481610768278853e-01 1.44773e-13 4.62719e-12 2 -2.856230563232817e-01 -2.856230563238837e-01 6.02074e-13 7.68974e-12 3 1.266900680038336e-01 1.266900680040258e-01 1.92152e-13 5.31705e-12 ----------------------------------------------------------------------------------------------------- 20 Yb 1 6.928143842488928e-02 6.928143842561718e-02 7.27904e-13 2.27046e-12 2 1.822456717982373e-02 1.822456717941217e-02 4.11563e-13 2.56076e-12 3 1.601646574614679e-01 1.601646574612759e-01 1.91930e-13 3.73504e-12 ----------------------------------------------------------------------------------------------------- 21 Yb 1 -2.075532346050075e-01 -2.075532346056156e-01 6.08125e-13 9.20508e-12 2 -1.890446083583964e+00 -1.890446083585272e+00 1.30829e-12 9.87854e-12 3 -1.452023670755776e+00 -1.452023670756005e+00 2.29150e-13 6.16830e-10 * ----------------------------------------------------------------------------------------------------- 22 Yb 1 7.625155522535574e-01 7.625155522538417e-01 2.84328e-13 7.51321e-12 2 6.022548378091678e-01 6.022548378090372e-01 1.30562e-13 1.30096e-11 3 3.409500533755944e-01 3.409500533753591e-01 2.35367e-13 5.37737e-13 ----------------------------------------------------------------------------------------------------- 23 Yb 1 5.784369164694589e-01 5.784369164701352e-01 6.76237e-13 5.14477e-12 2 -5.295124827659127e-01 -5.295124827655234e-01 3.89244e-13 1.01610e-11 3 2.650525732369020e-01 2.650525732367541e-01 1.47826e-13 2.00612e-12 ----------------------------------------------------------------------------------------------------- 24 Yb 1 -2.910521048460504e-01 -2.910521048455899e-01 4.60521e-13 2.16493e-12 2 2.401727675057322e+00 2.401727675055949e+00 1.37268e-12 6.75460e-12 3 1.300015958654891e+00 1.300015958655510e+00 6.18616e-13 3.17968e-13 ----------------------------------------------------------------------------------------------------- 25 Yb 1 -2.427839254193929e-01 -2.427839254194306e-01 3.76921e-14 1.26689e-10 * 2 8.307646936445582e-01 8.307646936454209e-01 8.62754e-13 7.25475e-12 3 -2.685513749092047e-02 -2.685513749164754e-02 7.27071e-13 4.04979e-12 ----------------------------------------------------------------------------------------------------- 26 Yb 1 -7.765952062970427e-01 -7.765952062975812e-01 5.38458e-13 8.68527e-13 2 6.354971773530500e-02 6.354971773380830e-02 1.49671e-12 1.61848e-12 3 2.267208674969342e-01 2.267208674973309e-01 3.96738e-13 3.05209e-12 ----------------------------------------------------------------------------------------------------- 27 Yb 1 1.001512560866042e+00 1.001512560866078e+00 3.59712e-14 3.47966e-12 2 -1.505754775032231e+00 -1.505754775031024e+00 1.20748e-12 9.92251e-12 3 1.234254460756418e-01 1.234254460755674e-01 7.43849e-14 2.37868e-12 ----------------------------------------------------------------------------------------------------- 28 Yb 1 -8.507630558300412e-01 -8.507630558316317e-01 1.59051e-12 2.83551e-12 2 9.122008190073454e-01 9.122008190063248e-01 1.02063e-12 4.00768e-12 3 -1.514288822970817e-02 -1.514288822974840e-02 4.02334e-14 2.75892e-12 ----------------------------------------------------------------------------------------------------- 29 Yb 1 -1.493150478716323e+00 -1.493150478715739e+00 5.83755e-13 7.53619e-12 2 1.453192169205449e-01 1.453192169199700e-01 5.74901e-13 9.34966e-12 3 1.441067765916012e+00 1.441067765916228e+00 2.15383e-13 1.00491e-11 ----------------------------------------------------------------------------------------------------- 30 Yb 1 3.718532549800700e-01 3.718532549805874e-01 5.17364e-13 2.36833e-12 2 9.806476894710391e-01 9.806476894718711e-01 8.32001e-13 5.51814e-12 3 6.394719897795289e-01 6.394719897800751e-01 5.46230e-13 8.10396e-12 ----------------------------------------------------------------------------------------------------- 31 Yb 1 -1.695575410283433e-01 -1.695575410286504e-01 3.07143e-13 4.96347e-12 2 -1.703736290969569e-01 -1.703736290979612e-01 1.00422e-12 9.80468e-12 3 -1.249441212901675e-01 -1.249441212911309e-01 9.63465e-13 3.91349e-12 ----------------------------------------------------------------------------------------------------- 32 Yb 1 4.311081215721070e-01 4.311081215730614e-01 9.54348e-13 2.35767e-12 2 1.165172160724894e-01 1.165172160716644e-01 8.24979e-13 1.64130e-11 3 2.213371757238462e-01 2.213371757250344e-01 1.18822e-12 5.52502e-13 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 25, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.70738e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Zn | a0 = 3.35563468933 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 -2.575810837237246e+01 -2.575810837237248e+01 1.77636e-14 1.45235e-11 2 -1.584534131457660e+01 -1.584534131457586e+01 7.42517e-13 7.65965e-12 3 -8.235543429422398e+00 -8.235543429424007e+00 1.60938e-12 2.07656e-12 ----------------------------------------------------------------------------------------------------- 2 Zn 1 1.667112843829896e+01 1.667112843830044e+01 1.47438e-12 8.55138e-12 2 1.653185524239433e+01 1.653185524239415e+01 1.81188e-13 4.48352e-12 3 -4.402451058227100e+00 -4.402451058227266e+00 1.66089e-13 1.03109e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 4.087823709851148e+01 4.087823709851400e+01 2.51532e-12 2.93170e-11 2 -5.208841796121276e+00 -5.208841796121399e+00 1.22569e-13 3.61400e-12 3 -2.121866405212902e+01 -2.121866405212886e+01 1.59872e-13 5.24025e-12 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -1.805739402544535e+00 -1.805739402544816e+00 2.80886e-13 6.20703e-12 2 -1.087518363851484e+01 -1.087518363851447e+01 3.74811e-13 6.15330e-12 3 -1.201969110018877e+01 -1.201969110019022e+01 1.44773e-12 7.22800e-12 ----------------------------------------------------------------------------------------------------- 5 Zn 1 7.495023720507911e-03 7.495023720591350e-03 8.34393e-14 4.27536e-12 2 4.024945227039728e-01 4.024945227044917e-01 5.18918e-13 4.98762e-12 3 6.645676547030510e-01 6.645676547025540e-01 4.97047e-13 1.33695e-11 ----------------------------------------------------------------------------------------------------- 6 Zn 1 -3.651149959611475e-01 -3.651149959608707e-01 2.76834e-13 8.90854e-12 2 -1.578070152425218e+00 -1.578070152426415e+00 1.19704e-12 8.54694e-12 3 -1.188409276979879e+00 -1.188409276980778e+00 8.98837e-13 1.07736e-12 ----------------------------------------------------------------------------------------------------- 7 Zn 1 2.860642083687522e+00 2.860642083687947e+00 4.24993e-13 1.06151e-11 2 -1.893136055186158e+01 -1.893136055186375e+01 2.17426e-12 1.19869e-11 3 -1.745914333214822e+01 -1.745914333214948e+01 1.26477e-12 4.73221e-12 ----------------------------------------------------------------------------------------------------- 8 Zn 1 2.277596552820824e+01 2.277596552820821e+01 2.13163e-14 1.61471e-11 2 -1.932265064805522e+00 -1.932265064800279e+00 5.24336e-12 1.56777e-11 3 -2.822089444379347e+01 -2.822089444379170e+01 1.76215e-12 8.69349e-12 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -2.576352127319316e-03 -2.576352127696436e-03 3.77120e-13 2.47923e-12 2 -4.150107203242519e-01 -4.150107203245751e-01 3.23241e-13 9.76991e-12 3 -2.171161919934756e-01 -2.171161919924686e-01 1.00706e-12 5.88579e-12 ----------------------------------------------------------------------------------------------------- 10 Zn 1 3.535577619730073e-01 3.535577619735087e-01 5.01432e-13 1.47193e-11 2 2.834021277478847e-01 2.834021277480350e-01 1.50324e-13 7.76357e-12 3 -2.017122924993755e+00 -2.017122924993761e+00 6.21725e-15 4.00746e-12 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -2.953058953561517e-01 -2.953058953573203e-01 1.16857e-12 6.70103e-12 2 -3.975672311055829e+00 -3.975672311054243e+00 1.58629e-12 9.22906e-12 3 3.916831887886543e-02 3.916831887991511e-02 1.04968e-12 4.62940e-10 * ----------------------------------------------------------------------------------------------------- 12 Zn 1 -5.952365967222458e+00 -5.952365967222649e+00 1.90958e-13 1.77458e-12 2 3.559115082772021e+00 3.559115082772225e+00 2.03837e-13 1.02673e-12 3 -3.595418762457800e+00 -3.595418762458329e+00 5.29354e-13 2.34390e-12 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -1.664330027709734e+01 -1.664330027709724e+01 9.94760e-14 2.64393e-11 2 -3.805358147410213e+00 -3.805358147411330e+00 1.11644e-12 3.89391e-11 * 3 -1.438603625083810e+01 -1.438603625083813e+01 2.84217e-14 1.47562e-11 ----------------------------------------------------------------------------------------------------- 14 Zn 1 3.314410156584853e+00 3.314410156584806e+00 4.70735e-14 2.89591e-12 2 5.699241581045998e+00 5.699241581046633e+00 6.35048e-13 9.25215e-12 3 -2.951937528864049e+00 -2.951937528863683e+00 3.65930e-13 6.64135e-12 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.403377413583339e+01 1.403377413583213e+01 1.25233e-12 2.98783e-11 2 -4.639659292443493e+00 -4.639659292445542e+00 2.04814e-12 1.13592e-10 * 3 1.467502102654664e+01 1.467502102654519e+01 1.45128e-12 1.20082e-12 ----------------------------------------------------------------------------------------------------- 16 Zn 1 3.832501521887627e+00 3.832501521888875e+00 1.24789e-12 8.99725e-12 2 5.607602320956460e+00 5.607602320958028e+00 1.56852e-12 3.36531e-12 3 1.977436556932769e+00 1.977436556933268e+00 4.99156e-13 3.96083e-12 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -3.192796931514317e+01 -3.192796931514285e+01 3.19744e-13 1.11768e-11 2 1.907414991665310e+00 1.907414991663688e+00 1.62248e-12 6.65690e-12 3 3.138306178694285e+01 3.138306178694173e+01 1.11555e-12 1.52305e-11 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -3.376714107789888e+01 -3.376714107789743e+01 1.44951e-12 1.05089e-11 2 -8.699805688974823e+00 -8.699805688977197e+00 2.37321e-12 7.08233e-12 3 1.879160976542936e+01 1.879160976543053e+01 1.16884e-12 7.06635e-12 ----------------------------------------------------------------------------------------------------- 19 Zn 1 1.903116561211099e+00 1.903116561210099e+00 9.99423e-13 5.61817e-12 2 -5.402379601617919e-01 -5.402379601628141e-01 1.02218e-12 7.86837e-12 3 1.367777293037339e+00 1.367777293036988e+00 3.50608e-13 2.31748e-12 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -2.367984322242432e+01 -2.367984322242172e+01 2.60414e-12 7.43583e-12 2 -1.564639167197903e+01 -1.564639167197885e+01 1.77636e-13 1.67475e-11 3 3.251773149344269e+00 3.251773149344657e+00 3.88134e-13 1.32800e-11 ----------------------------------------------------------------------------------------------------- 21 Zn 1 -1.805944681928211e+00 -1.805944681929695e+00 1.48415e-12 1.62536e-10 * 2 -3.214844143859375e+00 -3.214844143859937e+00 5.61773e-13 4.28546e-12 3 1.883811061035324e+00 1.883811061034312e+00 1.01208e-12 4.33298e-12 ----------------------------------------------------------------------------------------------------- 22 Zn 1 2.046443867569509e+00 2.046443867570265e+00 7.56284e-13 3.59579e-12 2 2.020211768317786e+01 2.020211768317639e+01 1.47082e-12 1.07825e-11 3 1.647989079339673e+01 1.647989079339541e+01 1.31806e-12 1.17915e-11 ----------------------------------------------------------------------------------------------------- 23 Zn 1 1.597786542899585e+00 1.597786542899343e+00 2.41807e-13 6.81744e-12 2 -2.196561585395113e+00 -2.196561585394689e+00 4.24105e-13 1.74807e-11 3 -1.607872732944378e-01 -1.607872732947825e-01 3.44613e-13 5.04530e-12 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -6.885879202830469e+00 -6.885879202829692e+00 7.77156e-13 6.41354e-12 2 -7.249620599258737e+00 -7.249620599259163e+00 4.26326e-13 2.02878e-11 3 2.521436845738006e+00 2.521436845735965e+00 2.04103e-12 7.69518e-12 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -2.996505486757568e+00 -2.996505486756787e+00 7.81153e-13 2.24842e-12 2 7.824832875929014e+00 7.824832875929080e+00 6.57252e-14 2.19913e-12 3 1.298732016999414e+01 1.298732016999420e+01 5.68434e-14 3.93285e-12 ----------------------------------------------------------------------------------------------------- 26 Zn 1 5.031036423317922e+00 5.031036423316706e+00 1.21592e-12 1.38050e-11 2 3.080785393240703e+00 3.080785393240030e+00 6.72351e-13 4.10294e-12 3 6.981972372328851e+00 6.981972372327164e+00 1.68665e-12 4.88942e-12 ----------------------------------------------------------------------------------------------------- 27 Zn 1 1.695520061244085e+01 1.695520061244592e+01 5.06972e-12 2.81315e-09 * 2 1.817437066942339e+01 1.817437066942169e+01 1.69820e-12 6.71818e-12 3 4.939579140910299e+00 4.939579140910794e+00 4.95604e-13 9.83418e-11 * ----------------------------------------------------------------------------------------------------- 28 Zn 1 3.813260897850903e-01 3.813260897854516e-01 3.61267e-13 9.25393e-12 2 -4.465274779242904e-01 -4.465274779243544e-01 6.39488e-14 3.14915e-12 3 -4.218226407689218e-01 -4.218226407693937e-01 4.71900e-13 8.06516e-12 ----------------------------------------------------------------------------------------------------- 29 Zn 1 1.449276964542971e+01 1.449276964542915e+01 5.64881e-13 6.17817e-12 2 1.201091565048648e+01 1.201091565048546e+01 1.02673e-12 1.25643e-10 * 3 -4.790835679250471e+00 -4.790835679251183e+00 7.11431e-13 1.91225e-12 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -2.632813374476809e-01 -2.632813374466617e-01 1.01918e-12 9.77846e-12 2 1.402889692099634e+00 1.402889692098520e+00 1.11378e-12 3.39906e-12 3 2.265234668742379e+00 2.265234668745704e+00 3.32445e-12 7.19247e-12 ----------------------------------------------------------------------------------------------------- 31 Zn 1 6.341115652711820e+00 6.341115652711759e+00 6.12843e-14 2.92921e-12 2 6.925247918577438e+00 6.925247918579185e+00 1.74705e-12 1.19798e-11 3 8.250971754969887e-01 8.250971754976192e-01 6.30496e-13 4.37128e-12 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -1.327431556959486e+00 -1.327431556958559e+00 9.27480e-13 6.85874e-12 2 1.588466364871493e+00 1.588466364871825e+00 3.32179e-13 2.04547e-12 3 2.511161658919738e-01 2.511161658911623e-01 8.11518e-13 5.90861e-13 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.46378e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Zr | a0 = 4.81342315674 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 -1.772130705377545e+01 -1.772130705375988e+01 1.55715e-11 8.11973e-11 2 -2.467577582710850e+01 -2.467577582715001e+01 4.15135e-11 6.25029e-11 3 -1.873171016532976e+01 -1.873171016535020e+01 2.04352e-11 9.94227e-11 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -8.607344172430105e+00 -8.607344172426801e+00 3.30402e-12 5.74492e-11 2 2.588854216843728e+01 2.588854216843698e+01 2.94875e-13 4.24727e-11 3 -3.935352832593257e+01 -3.935352832592022e+01 1.23421e-11 1.19222e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -2.425468489386834e+01 -2.425468489387197e+01 3.63087e-12 4.55174e-11 2 -2.963393723278902e+01 -2.963393723278741e+01 1.60938e-12 5.71738e-11 3 3.249211831011049e+01 3.249211831012619e+01 1.56959e-11 7.10543e-12 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -1.491934767569663e+01 -1.491934767569764e+01 1.00542e-12 1.97158e-11 2 2.558771547061894e+01 2.558771547061878e+01 1.66978e-13 1.22853e-11 3 -1.826225441435632e+01 -1.826225441434665e+01 9.67759e-12 2.68372e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 3.271565991882111e+01 3.271565991881869e+01 2.42295e-12 1.16643e-10 2 -1.752095632965367e+01 -1.752095632965844e+01 4.77129e-12 6.67804e-11 3 -2.334325191684535e+01 -2.334325191685361e+01 8.26006e-12 7.85896e-11 ----------------------------------------------------------------------------------------------------- 6 Zr 1 9.504225146064940e+00 9.504225146074720e+00 9.78062e-12 5.92237e-12 2 -2.047661496972141e+01 -2.047661496971969e+01 1.71241e-12 4.46150e-11 3 -8.023065242976084e+00 -8.023065242965760e+00 1.03242e-11 9.80585e-11 ----------------------------------------------------------------------------------------------------- 7 Zr 1 1.002534542267608e+01 1.002534542266545e+01 1.06350e-11 3.22498e-11 2 2.035638429098749e+00 2.035638429113342e+00 1.45937e-11 9.58611e-11 3 -1.104693841364993e+01 -1.104693841365015e+01 2.16716e-13 6.79492e-11 ----------------------------------------------------------------------------------------------------- 8 Zr 1 3.496776451199538e+01 3.496776451202458e+01 2.92033e-11 8.62457e-11 2 -1.529117670109449e+00 -1.529117670102643e+00 6.80589e-12 6.27995e-11 3 2.010419110046444e+01 2.010419110046147e+01 2.97007e-12 4.80860e-11 ----------------------------------------------------------------------------------------------------- 9 Zr 1 -2.136493903874220e+01 -2.136493903873719e+01 5.00933e-12 3.15410e-11 2 -2.537664879207406e+01 -2.537664879208489e+01 1.08322e-11 1.20046e-11 3 -1.852672295885655e+01 -1.852672295883876e+01 1.77884e-11 1.11378e-11 ----------------------------------------------------------------------------------------------------- 10 Zr 1 3.146572280329059e+01 3.146572280327960e+01 1.09814e-11 7.19993e-11 2 9.947969785592125e+00 9.947969785599652e+00 7.52642e-12 5.84034e-10 * 3 -2.045470228472493e+01 -2.045470228472071e+01 4.21707e-12 3.72502e-11 ----------------------------------------------------------------------------------------------------- 11 Zr 1 1.961732107276539e+01 1.961732107276117e+01 4.22418e-12 7.78009e-11 2 2.575282328396290e+01 2.575282328396059e+01 2.30571e-12 1.71092e-10 3 2.737864514455575e+01 2.737864514451679e+01 3.89662e-11 1.46354e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 -1.334696636925968e+01 -1.334696636928159e+01 2.19114e-11 1.25215e-09 * 2 1.128341535244733e+01 1.128341535244414e+01 3.18678e-12 8.55387e-11 3 3.191324664561581e+01 3.191324664561760e+01 1.78346e-12 4.22133e-11 ----------------------------------------------------------------------------------------------------- 13 Zr 1 -3.857888521611177e+01 -3.857888521609196e+01 1.98099e-11 1.46784e-10 2 2.311619729946176e+01 2.311619729944143e+01 2.03286e-11 3.42943e-11 3 -3.119186745670938e+01 -3.119186745671441e+01 5.03420e-12 2.50228e-09 * ----------------------------------------------------------------------------------------------------- 14 Zr 1 -3.753003973928645e+00 -3.753003973930378e+00 1.73284e-12 4.01790e-11 2 -2.285932137705128e+00 -2.285932137700456e+00 4.67226e-12 7.72675e-11 3 3.664050991270411e+00 3.664050991275002e+00 4.59099e-12 7.96208e-12 ----------------------------------------------------------------------------------------------------- 15 Zr 1 2.423949866227342e+01 2.423949866228610e+01 1.26796e-11 6.66773e-11 2 1.193510541828299e+01 1.193510541827909e+01 3.90266e-12 1.22043e-10 3 4.019115525592586e+01 4.019115525593667e+01 1.08074e-11 6.95195e-11 ----------------------------------------------------------------------------------------------------- 16 Zr 1 1.304502585557406e+01 1.304502585557579e+01 1.73550e-12 6.82796e-11 2 -7.629223160486866e+00 -7.629223160486017e+00 8.49099e-13 9.93676e-11 3 -4.742355165055152e+01 -4.742355165056216e+01 1.06439e-11 6.68763e-11 ----------------------------------------------------------------------------------------------------- 17 Zr 1 -3.497942231207769e+01 -3.497942231206215e+01 1.55396e-11 7.50546e-11 2 -6.502975644437568e+01 -6.502975644439417e+01 1.84883e-11 1.45107e-10 3 -1.415057858796483e+00 -1.415057858788872e+00 7.61147e-12 4.04214e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 4.663913180970476e+01 4.663913180971458e+01 9.81260e-12 3.66931e-10 * 2 3.910865314196131e+01 3.910865314195297e+01 8.34177e-12 1.92237e-10 3 -2.539153552285228e+01 -2.539153552291640e+01 6.41123e-11 2.47681e-10 ----------------------------------------------------------------------------------------------------- 19 Zr 1 1.500594425434759e+01 1.500594425434952e+01 1.93090e-12 1.95760e-10 2 -2.823808756117458e+01 -2.823808756122236e+01 4.77876e-11 1.63259e-09 * 3 2.840836460376172e+01 2.840836460377663e+01 1.49072e-11 6.18172e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -1.993346185423950e+01 -1.993346185418786e+01 5.16387e-11 6.61053e-11 2 2.152032581575149e+01 2.152032581575673e+01 5.23670e-12 1.76247e-10 3 2.764357176343776e+01 2.764357176341425e+01 2.35083e-11 4.13394e-11 ----------------------------------------------------------------------------------------------------- 21 Zr 1 -3.949562478515276e+01 -3.949562478515323e+01 4.68958e-13 2.14598e-10 2 -7.321865735217981e+00 -7.321865735220207e+00 2.22666e-12 4.40585e-10 * 3 -1.260741912885523e+01 -1.260741912885217e+01 3.06422e-12 9.98757e-11 ----------------------------------------------------------------------------------------------------- 22 Zr 1 1.374760925532617e+01 1.374760925531242e+01 1.37490e-11 4.10108e-11 2 2.031617629808353e+00 2.031617629857168e+00 4.88143e-11 2.06505e-10 3 -1.369415929630539e+01 -1.369415929629047e+01 1.49178e-11 6.68177e-11 ----------------------------------------------------------------------------------------------------- 23 Zr 1 2.001453618919663e+01 2.001453618919854e+01 1.91847e-12 1.21869e-10 2 -4.208053759189574e+00 -4.208053759173039e+00 1.65352e-11 3.43041e-11 3 2.229742761952389e+01 2.229742761952850e+01 4.60787e-12 3.37828e-11 ----------------------------------------------------------------------------------------------------- 24 Zr 1 3.022530227213152e+01 3.022530227211595e+01 1.55715e-11 3.72296e-10 * 2 -3.038796521277496e+01 -3.038796521275934e+01 1.56142e-11 1.44198e-10 3 1.335751754520144e+01 1.335751754519617e+01 5.26690e-12 2.38973e-11 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.041825315971161e+01 -1.041825315969364e+01 1.79767e-11 7.06457e-11 2 2.315018965409933e+01 2.315018965407221e+01 2.71143e-11 1.59634e-10 3 9.183100326377859e+00 9.183100326378881e+00 1.02141e-12 8.86260e-11 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -4.877336185468742e+01 -4.877336185471430e+01 2.68727e-11 5.90887e-11 2 -1.918671571375743e+00 -1.918671571369076e+00 6.66733e-12 4.83971e-11 3 1.111543642299389e+01 1.111543642299053e+01 3.36620e-12 1.24624e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -4.973338548119816e+01 -4.973338548119462e+01 3.53850e-12 3.13527e-10 2 3.845041598379803e+01 3.845041598379878e+01 7.53175e-13 3.06322e-10 3 2.428118929319520e+01 2.428118929317968e+01 1.55218e-11 1.17634e-09 * ----------------------------------------------------------------------------------------------------- 28 Zr 1 3.602929148032909e+00 3.602929148040105e+00 7.19602e-12 2.48863e-11 2 -3.942276331287205e+00 -3.942276331291244e+00 4.03944e-12 9.32752e-11 3 -2.734876149543844e+00 -2.734876149557650e+00 1.38058e-11 3.37015e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.267459437068368e+01 1.267459437068936e+01 5.67191e-12 7.84333e-11 2 1.088337731113718e+01 1.088337731115760e+01 2.04174e-11 4.12896e-11 3 -3.031660130711405e+01 -3.031660130711953e+01 5.47828e-12 8.17018e-11 ----------------------------------------------------------------------------------------------------- 30 Zr 1 1.395730899364692e+01 1.395730899363404e+01 1.28839e-11 4.60645e-11 2 -3.408497944569587e+00 -3.408497944584290e+00 1.47029e-11 7.53309e-12 3 1.270926236525244e+01 1.270926236521549e+01 3.69518e-11 5.57385e-11 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -2.038899818652209e+00 -2.038899818667890e+00 1.56808e-11 9.84572e-11 2 3.656423485426466e+00 3.656423485434042e+00 7.57572e-12 8.37139e-11 3 1.279855113694505e-01 1.279855113758251e-01 6.37457e-12 3.24441e-11 ----------------------------------------------------------------------------------------------------- 32 Zr 1 1.647096797300095e+01 1.647096797298937e+01 1.15783e-11 9.00862e-11 2 -7.650295502707622e-01 -7.650295502719542e-01 1.19194e-12 3.24194e-10 3 1.764997919434324e+01 1.764997919436694e+01 2.36966e-11 4.00036e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 31, direction = 3: |F_model - F_numer| error = --------------------------------- = 4.98069e-11 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm U V W Xe Y Yb Zn Zr | a0 = 5.00812537659 | (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuMdMgMnMoMtNNaNbNdNeNiNoNpOOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmUVWXeYYbZnZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hg 1 2.399420524897270e-01 2.399420524889351e-01 7.91894e-13 6.48864e-12 2 1.807385033477391e-01 1.807385033546639e-01 6.92479e-12 4.12264e-11 3 2.831983033251624e-01 2.831983033238542e-01 1.30829e-12 1.11637e-10 ----------------------------------------------------------------------------------------------------- 2 Rh 1 -8.379411037964664e+00 -8.379411037981557e+00 1.68932e-11 4.41736e-10 2 -1.805836079055208e+01 -1.805836079055191e+01 1.74083e-13 2.33516e-10 3 2.573269093054518e+00 2.573269093062420e+00 7.90257e-12 7.22760e-11 ----------------------------------------------------------------------------------------------------- 3 Te 1 5.098964748457038e+00 5.098964748520897e+00 6.38591e-11 3.43338e-10 2 4.955707303556792e+00 4.955707303549364e+00 7.42872e-12 7.42588e-11 3 -2.890299003205572e+00 -2.890299003191739e+00 1.38334e-11 1.47410e-10 ----------------------------------------------------------------------------------------------------- 4 Cl 1 5.569318605461113e+00 5.569318605346167e+00 1.14946e-10 3.19623e-10 2 3.314492051072324e-01 3.314492051301545e-01 2.29221e-11 2.39728e-10 3 2.204353705309596e+00 2.204353705316995e+00 7.39897e-12 6.64095e-11 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -2.330561150269176e-01 -2.330561149921431e-01 3.47745e-11 2.96211e-10 2 3.456527416843999e+00 3.456527416830411e+00 1.35878e-11 2.72828e-10 3 2.097349265327542e+00 2.097349265318139e+00 9.40270e-12 8.69984e-11 ----------------------------------------------------------------------------------------------------- 6 Np 1 3.481779098928274e+00 3.481779099584602e+00 6.56327e-10 1.35470e-08 * 2 -1.103984618138748e+01 -1.103984618138546e+01 2.02327e-12 1.77732e-10 3 -1.412641363617497e+00 -1.412641363135234e+00 4.82263e-10 2.99166e-09 * ----------------------------------------------------------------------------------------------------- 7 Ga 1 -7.468666313922292e-01 -7.468666314371956e-01 4.49664e-11 5.46183e-10 2 2.711010037898972e+00 2.711010037865482e+00 3.34905e-11 5.77951e-11 3 1.057166874543471e-01 1.057166874499441e-01 4.40296e-12 5.04667e-11 ----------------------------------------------------------------------------------------------------- 8 As 1 -9.099214106035368e-01 -9.099214106265834e-01 2.30466e-11 8.50947e-11 2 -9.448898371610974e-01 -9.448898371391421e-01 2.19553e-11 1.22380e-10 3 2.732804938660037e+00 2.732804938660033e+00 3.99680e-15 1.24854e-10 ----------------------------------------------------------------------------------------------------- 9 Be 1 -2.825674626720286e-01 -2.825674626817914e-01 9.76280e-12 1.72061e-11 2 1.017145030297883e+00 1.017145030295457e+00 2.42650e-12 5.18372e-11 3 6.182998486639888e-01 6.182998486633341e-01 6.54699e-13 1.97573e-11 ----------------------------------------------------------------------------------------------------- 10 O 1 7.480888745616766e-01 7.480888745598603e-01 1.81632e-12 2.54377e-10 2 5.018542781941103e-01 5.018542781966806e-01 2.57028e-12 3.27157e-11 3 1.443017169700040e+00 1.443017169674135e+00 2.59053e-11 2.07055e-10 ----------------------------------------------------------------------------------------------------- 11 Sb 1 -1.217862005327121e+01 -1.217862005327121e+01 1.77636e-15 8.14246e-11 2 5.493018505768442e+00 5.493018505751407e+00 1.70344e-11 6.55040e-11 3 1.554344057303616e+01 1.554344057303491e+01 1.24700e-12 1.14888e-10 ----------------------------------------------------------------------------------------------------- 12 Bh 1 8.732303518400949e+00 8.732303518371266e+00 2.96829e-11 1.04292e-10 2 -4.886570510214917e+00 -4.886570510234838e+00 1.99210e-11 1.74815e-10 3 2.054294091020687e+00 2.054294091006183e+00 1.45044e-11 5.09514e-10 ----------------------------------------------------------------------------------------------------- 13 Cs 1 -6.926836587165897e+00 -6.926836587152960e+00 1.29372e-11 3.16183e-11 2 -1.761820137711952e+01 -1.761820137711949e+01 2.48690e-14 1.74332e-11 3 -1.853304817310204e+01 -1.853304817313829e+01 3.62519e-11 5.63332e-10 ----------------------------------------------------------------------------------------------------- 14 Ac 1 1.174953561956160e+02 1.174953561964640e+02 8.47933e-10 1.50374e-08 * 2 -9.349870090704474e+01 -9.349870090702834e+01 1.63993e-11 7.05825e-10 3 1.464254336801314e+01 1.464254336797437e+01 3.87743e-11 7.75024e-11 ----------------------------------------------------------------------------------------------------- 15 Co 1 -4.361530470640063e-01 -4.361530470986467e-01 3.46404e-11 1.52500e-10 2 8.567016641889197e-01 8.567016640688689e-01 1.20051e-10 4.84469e-10 3 1.922704679281089e+00 1.922704679297250e+00 1.61611e-11 1.87660e-10 ----------------------------------------------------------------------------------------------------- 16 Rg 1 -2.318845997557598e+00 -2.318845997576805e+00 1.92069e-11 2.29559e-11 2 2.818953713070136e+00 2.818953713040194e+00 2.99423e-11 2.20219e-10 3 2.373930309508509e+00 2.373930309485567e+00 2.29425e-11 3.13420e-11 ----------------------------------------------------------------------------------------------------- 17 Ir 1 4.047892591102685e+00 4.047892577455766e+00 1.36469e-08 4.10094e-08 * 2 -7.590574718448793e-01 -7.590574717861187e-01 5.87606e-11 1.08600e-07 * 3 2.337682548537621e+00 2.337682573180904e+00 2.46433e-08 1.22236e-07 * ----------------------------------------------------------------------------------------------------- 18 Tc 1 1.144684204363770e+01 1.144684204363204e+01 5.65414e-12 1.07875e-10 2 -1.368123493085227e+01 -1.368123493080681e+01 4.54534e-11 5.56160e-11 3 2.119273484774151e+00 2.119273484767362e+00 6.78924e-12 5.16018e-10 ----------------------------------------------------------------------------------------------------- 19 Er 1 -4.038222200866137e+01 -4.038222200862925e+01 3.21236e-11 1.43181e-10 2 7.541927775759350e+00 7.541927775794452e+00 3.51017e-11 1.82648e-09 3 2.032068603544579e+01 2.032068603550373e+01 5.79448e-11 2.06942e-10 ----------------------------------------------------------------------------------------------------- 20 Kr 1 2.192117893932300e-01 2.192117893968312e-01 3.60117e-12 8.80185e-11 2 -5.055159877050971e-02 -5.055159876779666e-02 2.71305e-12 4.80807e-11 3 -2.099507927609481e-02 -2.099507927708297e-02 9.88154e-13 6.67570e-11 ----------------------------------------------------------------------------------------------------- 21 Pa 1 2.551573480703919e+01 2.551573480708041e+01 4.12150e-11 9.13026e-10 2 1.959966902926393e+01 1.959966902926815e+01 4.21352e-12 3.28128e-09 * 3 -3.663513891320306e+01 -3.663513891328768e+01 8.46114e-11 1.58451e-11 ----------------------------------------------------------------------------------------------------- 22 Ge 1 -2.400666681715370e-01 -2.400666681250085e-01 4.65285e-11 2.96327e-10 2 -8.484305377432293e-01 -8.484305377397299e-01 3.49942e-12 1.06794e-10 3 2.561979466591248e+00 2.561979466574266e+00 1.69824e-11 4.01168e-11 ----------------------------------------------------------------------------------------------------- 23 Ac 1 1.118475594001558e+01 1.118475594010602e+01 9.04414e-11 4.82824e-10 2 -1.369283772307271e+01 -1.369283772327831e+01 2.05604e-10 1.85050e-10 3 -3.882565663690695e+01 -3.882565663714917e+01 2.42224e-10 8.35442e-10 ----------------------------------------------------------------------------------------------------- 24 Rn 1 -1.704229367227285e+00 -1.704229367238599e+00 1.13136e-11 2.27561e-10 2 1.929706776671835e+00 1.929706776680224e+00 8.38862e-12 1.83316e-10 3 1.870831061698478e-02 1.870831060283899e-02 1.41458e-11 2.89680e-09 * ----------------------------------------------------------------------------------------------------- 25 Mn 1 1.438872413262265e-01 1.438872413076631e-01 1.85633e-11 2.01434e-09 2 -9.709367318888815e-01 -9.709367319137018e-01 2.48203e-11 1.01407e-09 3 2.179362916572024e+00 2.179362916543283e+00 2.87415e-11 1.36261e-10 ----------------------------------------------------------------------------------------------------- 26 Yb 1 -4.986075642553862e-01 -4.986075641837900e-01 7.15962e-11 1.15905e-09 2 3.566310822635878e-01 3.566310822709414e-01 7.35362e-12 3.29440e-10 3 1.764946859791392e+00 1.764946859681969e+00 1.09423e-10 1.22514e-09 ----------------------------------------------------------------------------------------------------- 27 Sg 1 9.356400537107787e-01 9.356400537112324e-01 4.53637e-13 1.66995e-11 2 -1.153144185742961e+00 -1.153144185743625e+00 6.63913e-13 9.93272e-11 3 2.550629208842207e+00 2.550629208850985e+00 8.77787e-12 2.74722e-11 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -5.060414503287702e-01 -5.060414503846760e-01 5.59057e-11 2.15615e-10 2 -9.664506908887031e+00 -9.664506908887208e+00 1.77636e-13 9.63798e-11 3 -1.094778815176771e+01 -1.094778815184764e+01 7.99236e-11 1.40307e-10 ----------------------------------------------------------------------------------------------------- 29 Pm 1 -1.042213569369045e+02 -1.042213569368363e+02 6.81410e-11 8.28777e-11 2 1.068153541164767e+02 1.068153541164285e+02 4.81890e-11 2.04921e-10 3 -6.790990902219568e+00 -6.790990902306313e+00 8.67448e-11 2.80791e-10 ----------------------------------------------------------------------------------------------------- 30 Rn 1 -2.353979223699878e-01 -2.353979223722242e-01 2.23643e-12 1.96834e-11 2 6.844157132912571e-02 6.844157133441979e-02 5.29408e-12 1.09314e-10 3 3.245636472071730e-01 3.245636472203871e-01 1.32141e-11 2.91268e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -3.217813548558310e+00 -3.217813548496519e+00 6.17915e-11 7.73808e-11 2 4.382311342107478e+00 4.382311342118837e+00 1.13589e-11 3.06314e-10 3 4.664683589421710e+00 4.664683589419068e+00 2.64144e-12 1.44184e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -3.386159507060455e+00 -3.386159507080710e+00 2.02558e-11 3.68721e-10 2 -3.193830918782634e+00 -3.193830918764576e+00 1.80580e-11 7.55009e-11 3 9.913267196351285e-01 9.913267196259705e-01 9.15801e-12 7.87048e-11 ----------------------------------------------------------------------------------------------------- 33 Ho 1 -1.383451692641463e+01 -1.383451692669980e+01 2.85176e-10 2.40114e-10 2 6.547679339771776e+00 6.547679339769229e+00 2.54641e-12 1.24172e-10 3 1.084809916051714e+00 1.084809916068277e+00 1.65632e-11 7.04963e-11 ----------------------------------------------------------------------------------------------------- 34 Mt 1 5.716664295856942e+00 5.716664295849519e+00 7.42340e-12 1.28779e-09 2 7.486091386247576e+00 7.486091386267942e+00 2.03659e-11 4.78000e-11 3 3.419813406320040e+00 3.419813406334970e+00 1.49303e-11 4.14752e-10 ----------------------------------------------------------------------------------------------------- 35 Xe 1 7.586416091858623e-02 7.586416075169949e-02 1.66887e-10 8.40570e-10 2 1.087702657551522e-01 1.087702657273615e-01 2.77907e-11 9.03176e-10 3 -2.225419478119806e-01 -2.225419477021544e-01 1.09826e-10 1.69699e-09 ----------------------------------------------------------------------------------------------------- 36 Po 1 3.071731175925754e+00 3.071731175925620e+00 1.34115e-13 6.53592e-10 2 1.475316978792770e+00 1.475316978784898e+00 7.87237e-12 1.11770e-10 3 -4.399265960369870e-02 -4.399265960069308e-02 3.00562e-12 4.48047e-11 ----------------------------------------------------------------------------------------------------- 37 N 1 1.191414237041862e+00 1.191414237027619e+00 1.42426e-11 3.54992e-11 2 1.957297691341872e+00 1.957297691346461e+00 4.58877e-12 4.69582e-11 3 1.751344829782433e+00 1.751344829784673e+00 2.23976e-12 4.23048e-11 ----------------------------------------------------------------------------------------------------- 38 Gd 1 2.649853417849822e+00 2.649853417878590e+00 2.87677e-11 4.85653e-10 2 -2.819197983862017e+00 -2.819197983857874e+00 4.14335e-12 2.52892e-10 3 4.656607328587439e+00 4.656607328541127e+00 4.63123e-11 2.48195e-10 ----------------------------------------------------------------------------------------------------- 39 Hs 1 1.064259686261672e+00 1.064259686221020e+00 4.06524e-11 4.08448e-10 2 2.603647806739215e+00 2.603647806742852e+00 3.63753e-12 1.20880e-10 3 2.460206002706470e+00 2.460206002737563e+00 3.10929e-11 9.44893e-11 ----------------------------------------------------------------------------------------------------- 40 Bk 1 6.237215776749913e-01 6.237215780203818e-01 3.45390e-10 1.22553e-07 * 2 -3.323289704820236e+00 -3.323289704119543e+00 7.00694e-10 9.65105e-10 3 -1.362882993949414e+00 -1.362882993955200e+00 5.78537e-12 3.08650e-10 ----------------------------------------------------------------------------------------------------- 41 Na 1 1.644971117127953e+00 1.644971117092508e+00 3.54452e-11 9.52840e-11 2 -1.454734799543188e+00 -1.454734799533870e+00 9.31832e-12 3.20008e-11 3 3.581236953777778e+00 3.581236953695330e+00 8.24478e-11 6.95700e-10 ----------------------------------------------------------------------------------------------------- 42 Fe 1 1.015585761811291e+00 1.015585761842812e+00 3.15206e-11 4.09848e-11 2 1.219509285585454e+00 1.219509285566643e+00 1.88112e-11 4.35318e-11 3 1.183419364774624e+00 1.183419364758959e+00 1.56646e-11 3.63138e-10 ----------------------------------------------------------------------------------------------------- 43 Au 1 1.072652571335651e+00 1.072652571358435e+00 2.27833e-11 9.40825e-11 2 1.263149851549615e+00 1.263149851561769e+00 1.21541e-11 3.68674e-10 3 -1.891380922388793e+00 -1.891380922385766e+00 3.02669e-12 5.89782e-11 ----------------------------------------------------------------------------------------------------- 44 Bk 1 -2.402891354767487e+00 -2.402891355168793e+00 4.01307e-10 1.54897e-08 * 2 -9.148039534140744e-02 -9.148039522477965e-02 1.16628e-10 4.41754e-09 * 3 1.742007244197799e+00 1.742007245410532e+00 1.21273e-09 5.14857e-10 ----------------------------------------------------------------------------------------------------- 45 Ru 1 5.865205849392647e-02 5.865205848578816e-02 8.13831e-12 7.44087e-11 2 -5.155060560296569e-01 -5.155060560264858e-01 3.17113e-12 1.53462e-10 3 2.898595974551625e+00 2.898595974497010e+00 5.46154e-11 3.80069e-11 ----------------------------------------------------------------------------------------------------- 46 Es 1 -8.347736803233744e-01 -8.347736803536372e-01 3.02628e-11 6.98177e-11 2 1.680123256068795e-01 1.680123256165704e-01 9.69086e-12 1.33822e-09 3 6.937018286055840e-01 6.937018285341499e-01 7.14342e-11 3.95142e-11 ----------------------------------------------------------------------------------------------------- 47 Lu 1 1.413514869853975e+01 1.413514869853639e+01 3.35376e-12 2.28326e-10 2 -1.419378722096931e+00 -1.419378722083430e+00 1.35008e-11 5.02332e-11 3 -1.323375300514435e+01 -1.323375300513077e+01 1.35820e-11 3.60775e-10 ----------------------------------------------------------------------------------------------------- 48 Gd 1 -1.107920786503058e+01 -1.107920786503785e+01 7.26530e-12 1.18673e-10 2 1.996987239166147e+00 1.996987239146934e+00 1.92124e-11 8.81286e-11 3 4.957482759887877e-01 4.957482759562749e-01 3.25129e-11 4.33616e-10 ----------------------------------------------------------------------------------------------------- 49 Li 1 2.884037312900006e+00 2.884037312890680e+00 9.32587e-12 1.14333e-09 2 2.512833681993020e-01 2.512833682120515e-01 1.27496e-11 1.51222e-10 3 2.413639601409279e+00 2.413639601438057e+00 2.87783e-11 1.39563e-10 ----------------------------------------------------------------------------------------------------- 50 Au 1 -4.063171627380052e+00 -4.063171627392913e+00 1.28617e-11 1.04014e-10 2 -2.643141994331995e-01 -2.643141994177939e-01 1.54056e-11 3.19272e-10 3 3.607777761881164e+00 3.607777761831810e+00 4.93547e-11 3.56309e-10 ----------------------------------------------------------------------------------------------------- 51 Zr 1 -2.289093908737488e+01 -2.289093908736598e+01 8.90310e-12 6.25278e-12 2 -1.963907018315400e+00 -1.963907018258779e+00 5.66203e-11 4.61098e-10 3 1.853244124187228e+01 1.853244124185377e+01 1.85061e-11 1.82578e-10 ----------------------------------------------------------------------------------------------------- 52 Si 1 4.164767635366427e+00 4.164767635411289e+00 4.48619e-11 1.01421e-10 2 -3.415907404806749e+00 -3.415907404806447e+00 3.01537e-13 8.15099e-11 3 1.792730209279483e-01 1.792730209194158e-01 8.53256e-12 1.05191e-10 ----------------------------------------------------------------------------------------------------- 53 Ba 1 1.990562488573140e+00 1.990562488535195e+00 3.79443e-11 2.46735e-10 2 -9.974235887982981e+01 -9.974235887986512e+01 3.53140e-11 1.76641e-10 3 -1.103269878416849e+02 -1.103269878415722e+02 1.12678e-10 3.39753e-10 ----------------------------------------------------------------------------------------------------- 54 Ds 1 4.338511541802104e-01 4.338511541770404e-01 3.16996e-12 1.66488e-10 2 -2.573488058714067e+00 -2.573488058703136e+00 1.09313e-11 8.00757e-09 * 3 2.096604635948343e+00 2.096604635952576e+00 4.23306e-12 4.14074e-10 ----------------------------------------------------------------------------------------------------- 55 Md 1 4.514068759939547e+00 4.514068759930378e+00 9.16867e-12 2.44418e-10 2 8.591799251385617e-01 8.591799251330561e-01 5.50560e-12 2.47270e-10 3 -1.609045996921136e+01 -1.609045996920324e+01 8.11440e-12 4.89933e-10 ----------------------------------------------------------------------------------------------------- 56 K 1 1.104040373408738e+01 1.104040373409804e+01 1.06599e-11 2.13525e-10 2 1.028524216756996e+02 1.028524216756639e+02 3.56977e-11 2.84714e-10 3 8.645076768685358e+01 8.645076768681518e+01 3.83977e-11 4.88143e-10 ----------------------------------------------------------------------------------------------------- 57 C 1 -5.550670117556015e-01 -5.550670117744448e-01 1.88434e-11 1.47666e-10 2 -2.709028899506174e+00 -2.709028899471859e+00 3.43148e-11 4.01208e-11 3 3.782685414158829e+00 3.782685414137014e+00 2.18154e-11 3.27772e-10 ----------------------------------------------------------------------------------------------------- 58 Db 1 -7.368008785129038e-02 -7.368008785079200e-02 4.98379e-13 4.08278e-10 2 -5.236407819993876e+00 -5.236407819990065e+00 3.81117e-12 9.22000e-11 3 5.667792624378294e+00 5.667792624429327e+00 5.10330e-11 6.78133e-11 ----------------------------------------------------------------------------------------------------- 59 Sg 1 -1.229005925437039e+00 -1.229005925424672e+00 1.23670e-11 1.91063e-10 2 1.801259388575010e+00 1.801259388668584e+00 9.35745e-11 1.00738e-10 3 -1.872016069310029e+00 -1.872016069314726e+00 4.69713e-12 2.49067e-12 ----------------------------------------------------------------------------------------------------- 60 Au 1 2.013617133570193e+00 2.013617133577544e+00 7.35101e-12 1.76102e-10 2 -5.303736065041821e+00 -5.303736065006820e+00 3.50013e-11 9.78293e-11 3 -2.573226503961467e-01 -2.573226503295887e-01 6.65580e-11 4.81607e-11 ----------------------------------------------------------------------------------------------------- 61 Bi 1 1.921513361502371e-01 1.921513361477502e-01 2.48696e-12 5.32518e-11 2 4.751542553405255e+00 4.751542553396977e+00 8.27782e-12 1.16263e-10 3 1.776864498496540e+00 1.776864498498371e+00 1.83120e-12 2.85221e-10 ----------------------------------------------------------------------------------------------------- 62 Se 1 -3.380992067472127e+00 -3.380992067475389e+00 3.26184e-12 1.18649e-10 2 -3.294434211441553e+00 -3.294434211445775e+00 4.22196e-12 1.14584e-10 3 4.082170031262256e+00 4.082170031371296e+00 1.09041e-10 2.00863e-10 ----------------------------------------------------------------------------------------------------- 63 Ds 1 -5.235753810243416e+00 -5.235753810218656e+00 2.47597e-11 9.44089e-11 2 1.785793572397895e+00 1.785793572414510e+00 1.66149e-11 5.53531e-11 3 -7.849868795489171e-01 -7.849868795509635e-01 2.04636e-12 5.05865e-11 ----------------------------------------------------------------------------------------------------- 64 Bi 1 1.539628817884912e+00 1.539628817886353e+00 1.44107e-12 1.00003e-10 2 -5.582829134639319e+00 -5.582829134606291e+00 3.30278e-11 8.70175e-11 3 -6.123276620431475e-01 -6.123276620418610e-01 1.28653e-12 1.60866e-10 ----------------------------------------------------------------------------------------------------- 65 Pr 1 -8.309309593031811e+00 -8.309309593071989e+00 4.01776e-11 2.71735e-10 2 -3.649451142773763e+00 -3.649451142745821e+00 2.79421e-11 4.38643e-10 3 5.092041204272277e+00 5.092041204301231e+00 2.89537e-11 1.72192e-10 ----------------------------------------------------------------------------------------------------- 66 Cm 1 -7.094354420515351e+00 -7.094354420518563e+00 3.21254e-12 1.03965e-10 2 -5.494467606160494e+00 -5.494467606157614e+00 2.88036e-12 1.82083e-10 3 -4.061823687769233e+00 -4.061823687779420e+00 1.01874e-11 7.06645e-10 ----------------------------------------------------------------------------------------------------- 67 Ag 1 -8.006441561072136e-01 -8.006441560906215e-01 1.65922e-11 3.57665e-11 2 3.727153635474710e+00 3.727153635388158e+00 8.65517e-11 1.92427e-10 3 5.475684288766020e-01 5.475684289659956e-01 8.93936e-11 5.91576e-10 ----------------------------------------------------------------------------------------------------- 68 Ar 1 2.809908991087773e-01 2.809908991187019e-01 9.92456e-12 1.19404e-10 2 -3.673937016458873e-02 -3.673937015139517e-02 1.31936e-11 5.59325e-11 3 1.954554993019862e-01 1.954554993154630e-01 1.34768e-11 1.45864e-09 ----------------------------------------------------------------------------------------------------- 69 Zr 1 4.755343837188577e-01 4.755343837031006e-01 1.57571e-11 1.05895e-10 2 2.920561472846661e+00 2.920561473027116e+00 1.80455e-10 2.85047e-10 3 -1.784715868677523e+00 -1.784715868678547e+00 1.02474e-12 1.63792e-10 ----------------------------------------------------------------------------------------------------- 70 Yb 1 -5.169450571475555e+00 -5.169450571438464e+00 3.70912e-11 7.90275e-11 2 -4.734006767107628e+00 -4.734006767296491e+00 1.88863e-10 1.35993e-10 3 9.820155896431021e-01 9.820155898762593e-01 2.33157e-10 9.91873e-10 ----------------------------------------------------------------------------------------------------- 71 Ca 1 -3.437040294383098e+00 -3.437040294462391e+00 7.92935e-11 2.76188e-09 2 -2.976506504765693e-02 -2.976506473993860e-02 3.07718e-10 4.46151e-10 3 -8.575241366012413e-01 -8.575241366067223e-01 5.48106e-12 3.55182e-09 * ----------------------------------------------------------------------------------------------------- 72 C 1 -2.062234486791563e+00 -2.062234486796878e+00 5.31486e-12 8.98250e-11 2 -3.048726523155397e-02 -3.048726522182653e-02 9.72744e-12 1.45920e-10 3 -1.302271238121923e+00 -1.302271238105235e+00 1.66880e-11 3.04902e-10 ----------------------------------------------------------------------------------------------------- 73 Cd 1 1.422370435263164e+00 1.422370435290375e+00 2.72107e-11 2.61325e-10 2 4.288329788591098e-01 4.288329788842285e-01 2.51187e-11 3.49369e-10 3 -1.222656457147495e+00 -1.222656457144082e+00 3.41260e-12 2.90083e-10 ----------------------------------------------------------------------------------------------------- 74 Al 1 -5.596236261671922e-01 -5.596236258294774e-01 3.37715e-10 8.30446e-09 * 2 1.943457227505971e+00 1.943457227321398e+00 1.84573e-10 4.58482e-09 * 3 -2.853661766678490e+00 -2.853661766332741e+00 3.45749e-10 1.16680e-07 * ----------------------------------------------------------------------------------------------------- 75 Cf 1 1.931944227209648e+01 1.931944227205773e+01 3.87566e-11 4.66343e-10 2 7.524104955083133e-01 7.524104956186624e-01 1.10349e-10 1.01378e-09 3 -1.941058487433683e+01 -1.941058487433564e+01 1.19371e-12 2.97565e-10 ----------------------------------------------------------------------------------------------------- 76 Bi 1 -1.828496955848034e+00 -1.828496955850414e+00 2.37987e-12 6.25602e-11 2 2.443095946784355e+01 2.443095946780934e+01 3.42055e-11 2.35882e-10 3 -2.385425826540688e+01 -2.385425826542601e+01 1.91278e-11 1.33482e-09 ----------------------------------------------------------------------------------------------------- 77 Dy 1 -4.078878538943717e+00 -4.078878538914577e+00 2.91402e-11 1.22744e-10 2 2.397587910560754e+00 2.397587910563487e+00 2.73337e-12 1.43149e-10 3 -4.883697198627013e+00 -4.883697198651503e+00 2.44897e-11 1.68717e-10 ----------------------------------------------------------------------------------------------------- 78 Db 1 -3.939330943690586e+00 -3.939330943661850e+00 2.87357e-11 1.57158e-10 2 2.894944424056043e+01 2.894944424063065e+01 7.02194e-11 1.44446e-10 3 -2.508118471909834e+01 -2.508118471904170e+01 5.66445e-11 1.36179e-10 ----------------------------------------------------------------------------------------------------- 79 Ce 1 2.880727524177218e+00 2.880727524227165e+00 4.99472e-11 2.04909e-10 2 -2.448166059061534e+01 -2.448166059053569e+01 7.96483e-11 4.38678e-10 3 3.216579588642246e+01 3.216579588643076e+01 8.30624e-12 5.79334e-10 ----------------------------------------------------------------------------------------------------- 80 Si 1 4.374678552927204e-03 4.374679415273149e-03 8.62346e-10 3.83461e-08 * 2 -5.658762796213679e-01 -5.658762796261122e-01 4.74432e-12 5.13775e-10 3 2.734178981162639e-01 2.734178997251439e-01 1.60888e-09 1.38143e-09 ----------------------------------------------------------------------------------------------------- 81 Bh 1 4.797732640869058e+00 4.797732641264503e+00 3.95445e-10 1.27888e-08 * 2 -1.247338266401985e+00 -1.247338265839132e+00 5.62853e-10 2.65227e-09 3 -5.258050225375579e-01 -5.258050273674004e-01 4.82984e-09 4.50088e-08 * ----------------------------------------------------------------------------------------------------- 82 Am 1 -3.293525009810413e-01 -3.293525010199723e-01 3.89310e-11 5.67924e-10 2 1.984880876432292e-01 1.984880876779063e-01 3.46771e-11 2.57526e-10 3 7.690150068441710e-01 7.690150068773961e-01 3.32251e-11 6.56004e-10 ----------------------------------------------------------------------------------------------------- 83 Ca 1 4.717203062928983e-01 4.717203076808546e-01 1.38796e-09 7.02272e-09 * 2 -3.582335904206930e-02 -3.582335887888512e-02 1.63184e-10 6.53598e-09 * 3 -4.680594136137426e-01 -4.680594142088832e-01 5.95141e-10 2.67563e-07 * ----------------------------------------------------------------------------------------------------- 84 Cu 1 2.848090041861708e+00 2.848090041906644e+00 4.49361e-11 1.97472e-10 2 -4.291569095696786e-01 -4.291569095913125e-01 2.16339e-11 5.36141e-11 3 -3.542126229477113e-01 -3.542126229107110e-01 3.70003e-11 8.89543e-10 ----------------------------------------------------------------------------------------------------- 85 Hf 1 9.203190096892948e+00 9.203190096380983e+00 5.11966e-10 2.48714e-09 2 7.424170054481884e+00 7.424170054385852e+00 9.60316e-11 2.77605e-10 3 2.169742719084646e+01 2.169742719092382e+01 7.73568e-11 3.40894e-10 ----------------------------------------------------------------------------------------------------- 86 Dy 1 -6.803044501832194e+00 -6.803044501893178e+00 6.09832e-11 6.78458e-10 2 2.381033109199551e+01 2.381033109194210e+01 5.34151e-11 2.11418e-10 3 3.047457590475108e+01 3.047457590499955e+01 2.48470e-10 7.92490e-10 ----------------------------------------------------------------------------------------------------- 87 Cn 1 1.666728891644891e-01 1.666728890503560e-01 1.14133e-10 1.30015e-10 2 1.299758594256286e-01 1.299758596230757e-01 1.97447e-10 7.52200e-10 3 -9.696627389527773e-02 -9.696627392623496e-02 3.09572e-11 1.98211e-10 ----------------------------------------------------------------------------------------------------- 88 Be 1 3.765093316157397e-01 3.765093316686919e-01 5.29522e-11 6.74619e-10 2 9.077544280047584e-01 9.077544279843631e-01 2.03952e-11 3.48589e-10 3 -3.198140547484429e-01 -3.198140547474981e-01 9.44855e-13 1.20955e-09 ----------------------------------------------------------------------------------------------------- 89 Sc 1 1.257896144325538e+01 1.257896144325707e+01 1.69820e-12 5.12923e-11 2 2.868833317575432e+00 2.868833317749153e+00 1.73721e-10 7.66026e-10 3 1.777491460802039e+00 1.777491460783082e+00 1.89568e-11 3.41071e-10 ----------------------------------------------------------------------------------------------------- 90 Tb 1 -1.472576515247788e+01 -1.472576515257016e+01 9.22853e-11 6.27482e-07 * 2 -6.955685893290206e+01 -6.955685893296881e+01 6.67484e-11 9.54643e-10 3 -4.813310171710021e+00 -4.813310170496035e+00 1.21399e-09 6.90666e-08 * ----------------------------------------------------------------------------------------------------- 91 Ne 1 -9.563733249819739e-03 -9.563733252091835e-03 2.27210e-12 4.97916e-10 2 4.188622268412110e-02 4.188622268657030e-02 2.44920e-12 5.43942e-10 3 -4.895481926157105e-03 -4.895481953431167e-03 2.72741e-11 9.92034e-11 ----------------------------------------------------------------------------------------------------- 92 Ta 1 4.892718615752887e+00 4.892718615636953e+00 1.15934e-10 1.79774e-09 2 -1.204743302167969e+01 -1.204743302169402e+01 1.43316e-11 6.79261e-11 3 1.748375453524453e+01 1.748375453515830e+01 8.62279e-11 4.79627e-10 ----------------------------------------------------------------------------------------------------- 93 Ti 1 1.707123684373681e+00 1.707123684369551e+00 4.13047e-12 1.44530e-10 2 -2.440647894294111e+00 -2.440647894326816e+00 3.27049e-11 2.70878e-10 3 -2.191364662520966e+00 -2.191364662525073e+00 4.10694e-12 4.38355e-10 ----------------------------------------------------------------------------------------------------- 94 At 1 -4.545808760570045e+00 -4.545808760635400e+00 6.53548e-11 2.00862e-10 2 -5.341495250481504e+00 -5.341495250498026e+00 1.65219e-11 7.73930e-10 3 -1.941806029322739e+00 -1.941806029297708e+00 2.50309e-11 2.74153e-10 ----------------------------------------------------------------------------------------------------- 95 S 1 -2.521325801386344e+00 -2.521325801498585e+00 1.12242e-10 4.27771e-10 2 -1.645039092988823e-01 -1.645039092796843e-01 1.91979e-11 6.86740e-10 3 -7.862962185118995e-01 -7.862962185117596e-01 1.39888e-13 1.08769e-10 ----------------------------------------------------------------------------------------------------- 96 Pt 1 -2.324659015224758e+00 -2.324659015370779e+00 1.46021e-10 1.04453e-09 2 -1.650593057917117e+00 -1.650593058007509e+00 9.03919e-11 7.46551e-10 3 1.596496623655000e+00 1.596496623618826e+00 3.61740e-11 1.43919e-09 ----------------------------------------------------------------------------------------------------- 97 Db 1 3.088053482980820e+00 3.088053482930604e+00 5.02158e-11 2.72541e-10 2 -3.263247480057761e-01 -3.263247480613067e-01 5.55306e-11 5.24736e-11 3 2.070328065684950e+00 2.070328065680478e+00 4.47198e-12 1.05096e-10 ----------------------------------------------------------------------------------------------------- 98 F 1 1.224506734112077e+00 1.224506734035573e+00 7.65035e-11 1.22649e-10 2 1.616178471758809e+00 1.616178471802208e+00 4.33984e-11 6.71138e-10 3 -1.027193358002981e+00 -1.027193358155349e+00 1.52369e-10 3.43705e-09 * ----------------------------------------------------------------------------------------------------- 99 Ni 1 9.223587836481911e-01 9.223588060761051e-01 2.24279e-08 5.36994e-08 * 2 9.526857059884044e-01 9.526857183607005e-01 1.23723e-08 1.15283e-05 * 3 -3.019749026203902e-01 -3.019749198338133e-01 1.72134e-08 7.62685e-07 * ----------------------------------------------------------------------------------------------------- 100 Br 1 1.474900079946285e+00 1.474900079967596e+00 2.13112e-11 9.05143e-11 2 -5.262661004361161e-02 -5.262661006863311e-02 2.50215e-11 4.98147e-11 3 -5.817535698310385e-01 -5.817535698149653e-01 1.60733e-11 1.73110e-10 ----------------------------------------------------------------------------------------------------- 101 Pd 1 1.942425708242321e+00 1.942425708278057e+00 3.57359e-11 4.15246e-10 2 2.420857811942987e+00 2.420857811878196e+00 6.47904e-11 8.65570e-10 3 1.097826437251442e+00 1.097826437298923e+00 4.74809e-11 5.36259e-10 ----------------------------------------------------------------------------------------------------- 102 Ta 1 2.842911377224581e+01 2.842911377222867e+01 1.71454e-11 3.72591e-10 2 -5.670530889876872e+01 -5.670530889874851e+01 2.02149e-11 3.85874e-10 3 -2.398050836525339e+01 -2.398050836526971e+01 1.63212e-11 5.46503e-10 ----------------------------------------------------------------------------------------------------- 103 Np 1 -2.824998374871724e+01 -2.824998374872488e+01 7.63123e-12 2.66787e-10 2 5.152991206688912e-01 5.152991207353573e-01 6.64662e-11 6.62890e-10 3 3.074619945858975e+01 3.074619945854240e+01 4.73435e-11 1.08940e-09 ----------------------------------------------------------------------------------------------------- 104 Pt 1 8.575707875492672e-01 8.575707875532012e-01 3.93396e-12 9.38786e-10 2 1.503685778020716e+01 1.503685778010765e+01 9.95133e-11 6.49910e-10 3 -1.428322320699323e+01 -1.428322320678655e+01 2.06683e-10 6.01480e-10 ----------------------------------------------------------------------------------------------------- 105 Ba 1 6.246085682530600e+00 6.246085682608788e+00 7.81881e-11 3.07740e-10 2 4.633595323339406e+01 4.633595323338385e+01 1.02034e-11 4.48289e-10 3 -3.117507622006681e+01 -3.117507622001582e+01 5.09957e-11 3.82066e-10 ----------------------------------------------------------------------------------------------------- 106 He 1 -1.050371027961311e-02 -1.050371032164734e-02 4.20342e-11 1.22792e-09 2 -1.715272140756469e-02 -1.715272143428259e-02 2.67179e-11 5.02088e-10 3 -1.161940457303987e-03 -1.161940460832226e-03 3.52824e-12 1.54435e-09 ----------------------------------------------------------------------------------------------------- 107 B 1 -1.103050937009830e+00 -1.103050937236892e+00 2.27062e-10 2.60009e-10 2 -2.527260027979833e+00 -2.527260027991476e+00 1.16431e-11 5.77560e-11 3 -2.136709924052920e+00 -2.136709924032326e+00 2.05933e-11 1.25193e-10 ----------------------------------------------------------------------------------------------------- 108 Tm 1 6.227510863626449e+00 6.227510863752247e+00 1.25798e-10 6.61059e-10 2 9.836427333184388e-01 9.836427332976697e-01 2.07691e-11 1.24767e-09 3 3.715288197422871e+00 3.715288197459446e+00 3.65752e-11 1.33130e-10 ----------------------------------------------------------------------------------------------------- 109 Tb 1 6.315083904298581e+00 6.315083904341980e+00 4.33982e-11 1.79988e-10 2 2.666839684895048e+01 2.666839684882057e+01 1.29909e-10 2.27136e-09 3 -1.632537524549707e+01 -1.632537524557658e+01 7.95097e-11 8.51312e-09 * ----------------------------------------------------------------------------------------------------- 110 Nd 1 2.539926856858927e+01 2.539926856859181e+01 2.53308e-12 2.37552e-10 2 -7.965744163652120e+00 -7.965744163554947e+00 9.71729e-11 3.97224e-10 3 -3.517477285839085e+01 -3.517477285841203e+01 2.11813e-11 6.54353e-10 ----------------------------------------------------------------------------------------------------- 111 Fr 1 7.622955216737607e+01 7.622955216741553e+01 3.94635e-11 5.18128e-10 2 -6.662274489809762e+01 -6.662274489809970e+01 2.07478e-12 9.60767e-10 3 -1.362367866742935e+01 -1.362367866739227e+01 3.70743e-11 2.96495e-10 ----------------------------------------------------------------------------------------------------- 112 U 1 -6.649942763023179e+01 -6.649942763014116e+01 9.06368e-11 6.03947e-10 2 4.340022137590638e+01 4.340022137574382e+01 1.62565e-10 4.70735e-11 3 2.967440076472470e+01 2.967440076469224e+01 3.24576e-11 1.17204e-11 ----------------------------------------------------------------------------------------------------- 113 Cm 1 3.813415045190200e+00 3.813415045216738e+00 2.65379e-11 1.60385e-10 2 2.202192825829067e-01 2.202192826116296e-01 2.87228e-11 2.80590e-10 3 -8.672220326575388e-01 -8.672220326693358e-01 1.17970e-11 1.18328e-10 ----------------------------------------------------------------------------------------------------- 114 As 1 -1.328046361459428e+00 -1.328046361524372e+00 6.49434e-11 2.68295e-10 2 -5.717616849355911e+00 -5.717616849346422e+00 9.48930e-12 5.10738e-11 3 -7.133387174277217e-01 -7.133387173948185e-01 3.29032e-11 6.54385e-10 ----------------------------------------------------------------------------------------------------- 115 Be 1 -2.344326325032521e-04 -2.344327063198888e-04 7.38166e-11 2.66969e-10 2 2.192315548711045e-01 2.192315549111232e-01 4.00187e-11 5.22503e-10 3 1.514508787570029e-03 1.514508783681780e-03 3.88825e-12 2.89391e-10 ----------------------------------------------------------------------------------------------------- 116 Hf 1 5.500273090631030e+00 5.500273090629598e+00 1.43174e-12 4.11184e-10 2 -3.111509864098672e+00 -3.111509864075582e+00 2.30895e-11 6.30674e-10 3 -5.166032792177781e-02 -5.166032791879176e-02 2.98605e-12 7.22717e-10 ----------------------------------------------------------------------------------------------------- 117 Ce 1 -8.502484010545226e+01 -8.502484010542062e+01 3.16334e-11 3.53850e-11 2 1.041534744782152e+01 1.041534744777673e+01 4.47926e-11 5.94550e-10 3 -1.266558119291149e+01 -1.266558119293082e+01 1.93321e-11 7.05231e-11 ----------------------------------------------------------------------------------------------------- 118 Pr 1 2.349300293398774e+01 2.349300293395532e+01 3.24150e-11 3.92149e-11 2 2.154811153285463e+01 2.154811153293782e+01 8.31832e-11 2.80433e-10 3 7.087175271400173e+00 7.087175271373221e+00 2.69518e-11 5.45987e-10 ----------------------------------------------------------------------------------------------------- 119 Dy 1 2.641470794722374e+01 2.641470794731828e+01 9.45413e-11 2.20513e-10 2 1.964830993625284e+01 1.964830993631969e+01 6.68550e-11 7.45931e-10 3 5.134763226355376e+01 5.134763226351306e+01 4.06999e-11 6.66986e-11 ----------------------------------------------------------------------------------------------------- 120 Cn 1 4.304831807494255e-03 4.304831845171550e-03 3.76773e-11 7.94457e-09 * 2 -4.973802518317776e-01 -4.973802520069888e-01 1.75211e-10 4.55283e-09 * 3 -8.341872830460310e-02 -8.341872813133959e-02 1.73264e-10 1.11306e-09 ----------------------------------------------------------------------------------------------------- 121 Te 1 3.258219909182957e+00 3.258219909154260e+00 2.86970e-11 8.68798e-10 2 -7.793723459197878e-01 -7.793723459462735e-01 2.64857e-11 1.78674e-10 3 1.164075024493739e+00 1.164075024547222e+00 5.34837e-11 1.81368e-10 ----------------------------------------------------------------------------------------------------- 122 Cn 1 -1.644274679327211e-01 -1.644274677347926e-01 1.97929e-10 2.21385e-10 2 -7.106469459707893e-01 -7.106469459439695e-01 2.68198e-11 4.07744e-11 3 -2.799056549082464e-01 -2.799056548969170e-01 1.13293e-11 3.90081e-10 ----------------------------------------------------------------------------------------------------- 123 Nd 1 -4.037819585091309e+01 -4.037819585092645e+01 1.33653e-11 4.32586e-10 2 -3.705130906246481e+00 -3.705130906319448e+00 7.29670e-11 4.75980e-10 3 3.895551350537489e+01 3.895551350537635e+01 1.45661e-12 4.99995e-10 ----------------------------------------------------------------------------------------------------- 124 I 1 -3.562944755363761e+00 -3.562944755578518e+00 2.14757e-10 2.07156e-09 2 -1.086069967407806e+00 -1.086069967526075e+00 1.18269e-10 6.57274e-09 * 3 -2.750675495636979e-01 -2.750675496671612e-01 1.03463e-10 3.15933e-09 * ----------------------------------------------------------------------------------------------------- 125 Sm 1 2.134854174131111e+01 2.134854174135571e+01 4.45972e-11 1.01823e-09 2 1.617544746283783e+01 1.617544746291089e+01 7.30580e-11 7.85548e-10 3 -5.451984748163384e+01 -5.451984748172706e+01 9.32232e-11 5.46613e-10 ----------------------------------------------------------------------------------------------------- 126 P 1 -2.689511157474155e+00 -2.689511157475824e+00 1.66933e-12 4.22227e-11 2 -4.668578996470182e+00 -4.668578996459022e+00 1.11600e-11 3.82713e-10 3 1.207585136534683e-01 1.207585135444410e-01 1.09027e-10 2.75055e-10 ----------------------------------------------------------------------------------------------------- 127 Th 1 5.771647327635804e+00 5.771647327622822e+00 1.29816e-11 9.66196e-11 2 -6.116865165828619e+01 -6.116865165833241e+01 4.62208e-11 4.23007e-10 3 -4.914946911309960e+01 -4.914946911306255e+01 3.70477e-11 3.30687e-10 ----------------------------------------------------------------------------------------------------- 128 Cl 1 -1.478057069299001e+01 -1.478057069298761e+01 2.40519e-12 1.58328e-10 2 -3.150677254214127e+00 -3.150677254298143e+00 8.40159e-11 5.76086e-11 3 -1.007719147824452e+01 -1.007719147852938e+01 2.84858e-10 3.56112e-10 ----------------------------------------------------------------------------------------------------- 129 V 1 6.049471208353441e+00 6.049471208324489e+00 2.89520e-11 1.65072e-10 2 4.349354760990043e+00 4.349354760987405e+00 2.63878e-12 1.85071e-10 3 1.839955119909915e+00 1.839955119876503e+00 3.34117e-11 1.01372e-10 ----------------------------------------------------------------------------------------------------- 130 Nb 1 2.446599815193241e+00 2.446599815097100e+00 9.61409e-11 2.03461e-10 2 -2.113499861059690e+01 -2.113499861061162e+01 1.47153e-11 3.23226e-10 3 -9.879182803373295e+00 -9.879182803401676e+00 2.83809e-11 1.10497e-10 ----------------------------------------------------------------------------------------------------- 131 W 1 -2.505746490368025e+00 -2.505746490397097e+00 2.90719e-11 3.80872e-10 2 8.473268587202634e+00 8.473268587248869e+00 4.62350e-11 8.17513e-10 3 -1.998365510045691e+00 -1.998365509997222e+00 4.84695e-11 1.08914e-10 ----------------------------------------------------------------------------------------------------- 132 Cr 1 2.590643695678216e+00 2.590643695669481e+00 8.73435e-12 3.15508e-10 2 -3.963662761768366e+00 -3.963662761750896e+00 1.74705e-11 7.53629e-10 3 -2.012426491407891e+00 -2.012426491418124e+00 1.02331e-11 1.44423e-10 ----------------------------------------------------------------------------------------------------- 133 Ar 1 -1.694814626416630e-01 -1.694814626536423e-01 1.19793e-11 2.18343e-10 2 1.513646246207083e-01 1.513646244606285e-01 1.60080e-10 2.62345e-10 3 1.181003693398626e-01 1.181003693276744e-01 1.21881e-11 3.24164e-09 * ----------------------------------------------------------------------------------------------------- 134 As 1 2.007526961578363e+00 2.007526961556858e+00 2.15050e-11 2.64095e-10 2 1.314382118689376e+00 1.314382118731171e+00 4.17941e-11 3.80264e-10 3 4.276696707598620e+00 4.276696707609092e+00 1.04725e-11 1.23966e-08 * ----------------------------------------------------------------------------------------------------- 135 Cr 1 -3.370574189186151e+00 -3.370574189095758e+00 9.03930e-11 2.64923e-10 2 5.445036250191615e+00 5.445036250123787e+00 6.78284e-11 1.99517e-10 3 5.468866613610355e+00 5.468866613604417e+00 5.93747e-12 4.04127e-10 ----------------------------------------------------------------------------------------------------- 136 Eu 1 3.115747899581658e+01 3.115747899589420e+01 7.76197e-11 1.10813e-10 2 -3.065916455296136e+01 -3.065916455305003e+01 8.86722e-11 3.20703e-10 3 1.594550685261050e+00 1.594550685242814e+00 1.82359e-11 6.73479e-11 ----------------------------------------------------------------------------------------------------- 137 Cs 1 -3.949735750197728e+01 -3.949735750199265e+01 1.53690e-11 2.84629e-10 2 -4.246622803595860e+01 -4.246622803600878e+01 5.01785e-11 4.21833e-09 * 3 1.632013174159273e+01 1.632013174147962e+01 1.13111e-10 3.30996e-10 ----------------------------------------------------------------------------------------------------- 138 Pu 1 2.047907573212828e+01 2.047907573196851e+01 1.59769e-10 2.41471e-10 2 6.419155519373746e-01 6.419155521055490e-01 1.68174e-10 8.45237e-10 3 -4.509310331376505e+00 -4.509310331467782e+00 9.12772e-11 4.82659e-10 ----------------------------------------------------------------------------------------------------- 139 Es 1 1.733735725904417e+01 1.733735725899710e+01 4.70699e-11 1.35034e-09 2 1.398718200798525e+00 1.398718200607586e+00 1.90940e-10 1.15754e-09 3 2.012164149401588e+01 2.012164149406629e+01 5.04166e-11 2.76209e-10 ----------------------------------------------------------------------------------------------------- 140 Nb 1 -7.614948513722789e-01 -7.614948512440237e-01 1.28255e-10 2.86475e-10 2 8.232942198214198e+00 8.232942198155699e+00 5.84990e-11 2.22772e-09 3 5.108773880333877e+00 5.108773880286175e+00 4.77023e-11 3.39509e-09 * ----------------------------------------------------------------------------------------------------- 141 Rf 1 2.256602477528925e+00 2.256602477589917e+00 6.09917e-11 4.03492e-10 2 4.977880143799570e+00 4.977880143718260e+00 8.13101e-11 9.43509e-10 3 -3.724280230595765e+00 -3.724280230693302e+00 9.75362e-11 1.24539e-10 ----------------------------------------------------------------------------------------------------- 142 Br 1 -2.620944347582361e+00 -2.620944347586350e+00 3.98881e-12 1.86227e-10 2 1.373615372138492e-01 1.373615372127947e-01 1.05457e-12 5.59544e-11 3 -2.434261244165346e-01 -2.434261244128293e-01 3.70529e-12 1.78127e-09 ----------------------------------------------------------------------------------------------------- 143 Cd 1 -4.664340393717880e-01 -4.664340393864110e-01 1.46231e-11 2.07209e-09 2 3.148845700497208e-01 3.148845700091463e-01 4.05745e-11 5.78647e-10 3 -2.741670433739032e-01 -2.741670433677003e-01 6.20293e-12 1.12409e-10 ----------------------------------------------------------------------------------------------------- 144 Cl 1 -7.313845614206490e-01 -7.313845614308789e-01 1.02299e-11 6.46400e-10 2 9.816980643527961e-01 9.816980643564538e-01 3.65774e-12 4.81329e-10 3 4.002024354004270e-01 4.002024353858120e-01 1.46151e-11 6.29609e-11 ----------------------------------------------------------------------------------------------------- 145 Sc 1 -3.238141261159264e+01 -3.238141261150396e+01 8.86828e-11 1.05885e-10 2 1.114572987344410e+00 1.114572987435488e+00 9.10780e-11 1.49951e-10 3 -2.712779799799473e+01 -2.712779799797203e+01 2.26947e-11 5.29894e-10 ----------------------------------------------------------------------------------------------------- 146 Bk 1 -2.800577933059385e+00 -2.800577935849445e+00 2.79006e-09 9.65911e-09 * 2 3.637881347347501e+01 3.637881347456347e+01 1.08846e-09 2.98431e-09 * 3 -4.024336478914923e+01 -4.024336478896691e+01 1.82318e-10 2.14107e-08 * ----------------------------------------------------------------------------------------------------- 147 Fr 1 -9.675022731678747e+01 -9.675022731692002e+01 1.32545e-10 3.89832e-10 2 -1.156186333565759e+02 -1.156186333564252e+02 1.50678e-10 7.23389e-10 3 5.299803971239066e+01 5.299803971238653e+01 4.13536e-12 1.08649e-09 ----------------------------------------------------------------------------------------------------- 148 Pb 1 -1.789880876430797e+01 -1.789880876454474e+01 2.36763e-10 4.30731e-10 2 2.012634054794016e+01 2.012634054795385e+01 1.36922e-11 1.25283e-10 3 -9.668724336703970e-01 -9.668724336782754e-01 7.87836e-12 3.17021e-10 ----------------------------------------------------------------------------------------------------- 149 N 1 -1.084267051614340e+00 -1.084267052229359e+00 6.15019e-10 1.23634e-09 2 9.118974041949547e-01 9.118974040739131e-01 1.21042e-10 4.99526e-09 * 3 1.565116307036933e+00 1.565116306998914e+00 3.80198e-11 6.69136e-11 ----------------------------------------------------------------------------------------------------- 150 Hg 1 8.429111960079471e-01 8.429111960123347e-01 4.38760e-12 2.60992e-10 2 3.351712194887467e-01 3.351712194147303e-01 7.40164e-11 8.51429e-10 3 -6.314641416340003e-01 -6.314641415480691e-01 8.59313e-11 3.47928e-09 * ----------------------------------------------------------------------------------------------------- 151 Fm 1 -4.141345654632719e+00 -4.141345654637645e+00 4.92584e-12 1.87606e-10 2 2.286525484541845e+00 2.286525484533030e+00 8.81473e-12 5.18203e-10 3 -8.265113016586248e-02 -8.265113011605210e-02 4.98104e-11 4.75380e-10 ----------------------------------------------------------------------------------------------------- 152 La 1 1.234516641919611e+02 1.234516641920204e+02 5.93161e-11 4.25501e-09 * 2 1.093769899114669e+02 1.093769899113613e+02 1.05572e-10 1.00201e-08 * 3 1.541380503494544e+01 1.541380503560304e+01 6.57604e-10 1.03759e-06 * ----------------------------------------------------------------------------------------------------- 153 Am 1 -1.041312135048694e+01 -1.041312132137698e+01 2.91100e-08 5.05815e-07 * 2 7.138360891843615e+00 7.138360891677255e+00 1.66360e-10 3.10787e-09 * 3 -3.323176118998572e+00 -3.323176120101691e+00 1.10312e-09 1.16687e-07 * ----------------------------------------------------------------------------------------------------- 154 Mo 1 -2.720889719926916e-01 -2.720889735785464e-01 1.58585e-09 1.41087e-09 2 2.799587248615652e+00 2.799587248265239e+00 3.50413e-10 7.21717e-09 * 3 -2.466151403809893e+00 -2.466151403712343e+00 9.75504e-11 1.66309e-08 * ----------------------------------------------------------------------------------------------------- 155 Sr 1 5.284255911732841e+00 5.284255911857959e+00 1.25118e-10 2.24453e-10 2 5.897702625139145e+00 5.897702625253952e+00 1.14808e-10 4.90166e-09 * 3 7.146942192043091e+00 7.146942192070908e+00 2.78169e-11 9.84470e-10 ----------------------------------------------------------------------------------------------------- 156 Y 1 -2.743046124055619e+00 -2.743046124043042e+00 1.25771e-11 2.55018e-09 2 2.708119903741933e+00 2.708119903730774e+00 1.11595e-11 4.77434e-10 3 -8.065107349662375e-01 -8.065107351652141e-01 1.98977e-10 3.26620e-09 * ----------------------------------------------------------------------------------------------------- 157 Mg 1 3.361554233446404e-01 3.361554230130267e-01 3.31614e-10 1.13582e-09 2 2.661595508776547e-01 2.661595510241635e-01 1.46509e-10 3.29842e-09 * 3 -3.327944250211610e-01 -3.327944249303682e-01 9.07928e-11 1.74065e-09 ----------------------------------------------------------------------------------------------------- 158 Pb 1 -2.997218359274721e+00 -2.997218359319143e+00 4.44218e-11 3.98290e-10 2 -7.145390938598724e+00 -7.145390938651619e+00 5.28946e-11 5.60131e-10 3 8.341921902126517e+00 8.341921902114322e+00 1.21947e-11 1.40657e-09 ----------------------------------------------------------------------------------------------------- 159 Y 1 -1.194806342138733e+00 -1.194806342111337e+00 2.73961e-11 5.61914e-10 2 -2.828973885108823e+01 -2.828973885099036e+01 9.78702e-11 4.18858e-10 3 -2.715920477984719e+01 -2.715920477986800e+01 2.08047e-11 1.56490e-10 ----------------------------------------------------------------------------------------------------- 160 Md 1 -2.451981278250687e+00 -2.451981278238995e+00 1.16915e-11 3.71231e-10 2 3.310224392023263e+00 3.310224392105623e+00 8.23599e-11 1.35675e-10 3 -1.105528689064468e+00 -1.105528689052148e+00 1.23199e-11 4.48537e-11 ----------------------------------------------------------------------------------------------------- 161 C 1 3.749698761352032e+00 3.749698761271688e+00 8.03442e-11 1.36560e-10 2 3.112595568363373e-01 3.112595568482094e-01 1.18722e-11 3.51533e-09 * 3 7.526906761711910e-01 7.526906762033072e-01 3.21162e-11 4.06948e-11 ----------------------------------------------------------------------------------------------------- 162 Ac 1 -3.428883252720076e+01 -3.428883252712311e+01 7.76552e-11 5.67297e-11 2 2.544103946565772e+01 2.544103946568391e+01 2.61906e-11 3.26096e-10 3 -2.713186168699233e+00 -2.713186168658802e+00 4.04308e-11 1.16298e-09 ----------------------------------------------------------------------------------------------------- 163 Lr 1 -1.909751786047643e+00 -1.909751786012215e+00 3.54279e-11 6.14865e-10 2 -5.895077811415082e+00 -5.895077811346567e+00 6.85150e-11 2.78388e-10 3 4.868596400225882e+00 4.868596400458912e+00 2.33030e-10 1.20791e-09 ----------------------------------------------------------------------------------------------------- 164 In 1 2.289162297022147e+00 2.289162297087185e+00 6.50378e-11 1.39160e-10 2 3.711305298149394e-01 3.711305296853271e-01 1.29612e-10 5.94541e-10 3 -2.159605338388511e-01 -2.159605339887529e-01 1.49902e-10 1.56953e-10 ----------------------------------------------------------------------------------------------------- 165 Pa 1 2.488741626459580e+01 2.488741626535860e+01 7.62800e-10 1.97657e-09 2 -4.006091379606841e+01 -4.006091379630194e+01 2.33527e-10 3.33334e-09 * 3 9.859775453284591e+00 9.859775453495951e+00 2.11360e-10 3.90753e-07 * ----------------------------------------------------------------------------------------------------- 166 At 1 -2.508480789650632e-01 -2.508480786435634e-01 3.21500e-10 3.51627e-09 * 2 -1.796755105571442e+00 -1.796755105681620e+00 1.10178e-10 8.19303e-10 3 -2.043574959236654e+00 -2.043574959315253e+00 7.85989e-11 1.30932e-09 ----------------------------------------------------------------------------------------------------- 167 Se 1 2.598010818333736e-01 2.598010818519136e-01 1.85401e-11 8.44237e-11 2 -9.353419423393710e+00 -9.353419423370921e+00 2.27889e-11 2.23167e-10 3 -3.931636838541428e+00 -3.931636838567622e+00 2.61937e-11 1.16110e-09 ----------------------------------------------------------------------------------------------------- 168 O 1 1.496362202171202e+00 1.496362202133774e+00 3.74278e-11 1.60553e-09 2 5.185173024759711e-01 5.185173023788778e-01 9.70932e-11 7.78736e-10 3 -2.405794107596433e-01 -2.405794107219807e-01 3.76626e-11 1.69108e-10 ----------------------------------------------------------------------------------------------------- 169 Mn 1 2.115107618975360e-01 2.115107618410185e-01 5.65175e-11 1.88209e-09 2 -1.301762974990714e+00 -1.301762974972124e+00 1.85909e-11 2.45828e-09 3 -9.503533213440382e-01 -9.503533208632032e-01 4.80835e-10 7.03698e-10 ----------------------------------------------------------------------------------------------------- 170 Ag 1 -1.961801996555604e+00 -1.961801996547857e+00 7.74647e-12 2.59484e-10 2 -5.361912129059288e+00 -5.361912129054421e+00 4.86722e-12 6.37803e-10 3 -7.179453604776270e+00 -7.179453604613516e+00 1.62753e-10 9.19194e-09 * ----------------------------------------------------------------------------------------------------- 171 B 1 -1.248198079249070e+00 -1.248198079344488e+00 9.54181e-11 2.04179e-10 2 -1.155605546429570e+00 -1.155605546420543e+00 9.02678e-12 2.06146e-11 3 2.012394739831049e+00 2.012394739933386e+00 1.02337e-10 2.99478e-10 ----------------------------------------------------------------------------------------------------- 172 In 1 1.824569359805988e+01 1.824569359784038e+01 2.19497e-10 8.84114e-10 2 4.863882176089366e+00 4.863882176185970e+00 9.66036e-11 6.89551e-10 3 -1.875844212742342e+01 -1.875844212739431e+01 2.91109e-11 2.49049e-09 ----------------------------------------------------------------------------------------------------- 173 Rh 1 -1.811623604912819e+00 -1.811623604855728e+00 5.70917e-11 2.32661e-09 2 -2.091005867695378e+00 -2.091005867675726e+00 1.96518e-11 1.10867e-09 3 -3.329635628554549e-01 -3.329635628472749e-01 8.17996e-12 4.30902e-10 ----------------------------------------------------------------------------------------------------- 174 Er 1 -1.520524576623979e+00 -1.520524576571936e+00 5.20435e-11 5.10577e-10 2 2.370923709925369e+01 2.370923709907232e+01 1.81370e-10 8.19529e-10 3 3.481120409156997e+01 3.481120409163154e+01 6.15685e-11 8.46384e-10 ----------------------------------------------------------------------------------------------------- 175 At 1 -2.678240442892492e+00 -2.678240442857688e+00 3.48037e-11 2.53815e-10 2 4.505650695219973e-01 4.505650696222709e-01 1.00274e-10 1.74360e-10 3 1.743197999420494e+00 1.743197999382807e+00 3.76874e-11 1.94539e-10 ----------------------------------------------------------------------------------------------------- 176 Ne 1 -4.244907343652296e-02 -4.244907339384496e-02 4.26780e-11 3.89859e-11 2 4.767658971621204e-02 4.767658974614290e-02 2.99309e-11 5.71026e-11 3 -2.585574957560068e-02 -2.585574955603469e-02 1.95660e-11 2.10163e-10 ----------------------------------------------------------------------------------------------------- 177 Co 1 2.251602139991542e+00 2.251602140015785e+00 2.42428e-11 1.78067e-10 2 1.319981324394335e+00 1.319981324406069e+00 1.17335e-11 3.33447e-10 3 -4.575401518411449e-01 -4.575401518035142e-01 3.76308e-11 6.82607e-10 ----------------------------------------------------------------------------------------------------- 178 Sn 1 1.477338216098912e-01 1.477338215608411e-01 4.90500e-11 7.93934e-11 2 -3.459315812867656e+00 -3.459315812930055e+00 6.23985e-11 4.01493e-10 3 1.132224130011682e+00 1.132224130018049e+00 6.36624e-12 5.60132e-11 ----------------------------------------------------------------------------------------------------- 179 Sn 1 1.186751111070887e+00 1.186751111109172e+00 3.82849e-11 2.69099e-10 2 3.147395359897144e+00 3.147395359859962e+00 3.71814e-11 6.71152e-11 3 3.136159926808694e+00 3.136159926751728e+00 5.69664e-11 3.70765e-10 ----------------------------------------------------------------------------------------------------- 180 Tl 1 9.286811959665809e-01 9.286811958929938e-01 7.35871e-11 2.52697e-10 2 -1.865643025858563e+00 -1.865643025877839e+00 1.92757e-11 8.12299e-11 3 -1.519626700465625e+00 -1.519626700409724e+00 5.59002e-11 8.65264e-10 ----------------------------------------------------------------------------------------------------- 181 Fm 1 4.142679343056481e+00 4.142679342862515e+00 1.93966e-10 6.85610e-09 * 2 3.687374215077900e+00 3.687374215674170e+00 5.96270e-10 8.13978e-09 * 3 -9.027982911180649e-01 -9.027982913646058e-01 2.46541e-10 1.42137e-09 ----------------------------------------------------------------------------------------------------- 182 Rb 1 3.040519656330572e+01 3.040519656357878e+01 2.73062e-10 1.35432e-09 2 7.759171971974973e+00 7.759171972015709e+00 4.07363e-11 6.18254e-10 3 -3.881429511401770e+01 -3.881429511399423e+01 2.34692e-11 9.80975e-10 ----------------------------------------------------------------------------------------------------- 183 Os 1 7.270695518729344e-01 7.270695516964052e-01 1.76529e-10 1.44248e-09 2 -2.642986010975356e-01 -2.642986010257396e-01 7.17960e-11 1.61144e-09 3 5.497590888866192e+00 5.497590889115060e+00 2.48868e-10 2.48485e-09 ----------------------------------------------------------------------------------------------------- 184 W 1 -2.537023863586816e+01 -2.537023863584817e+01 1.99840e-11 7.19055e-10 2 -7.441326125484901e+00 -7.441326125360244e+00 1.24657e-10 3.24086e-10 3 3.611538157844522e+01 3.611538157843370e+01 1.15179e-11 3.75053e-10 ----------------------------------------------------------------------------------------------------- 185 Po 1 -1.235650848020364e+00 -1.235650848202257e+00 1.81893e-10 2.40101e-10 2 -1.928840119992556e-01 -1.928840119204558e-01 7.87998e-11 7.81267e-11 3 2.955602231701738e+00 2.955602231704979e+00 3.24141e-12 7.14726e-10 ----------------------------------------------------------------------------------------------------- 186 Rb 1 -1.564046438632541e+01 -1.564046438617361e+01 1.51800e-10 1.21139e-10 2 3.438723614406592e+01 3.438723614411879e+01 5.28715e-11 2.38600e-10 3 -4.369842187222648e+01 -4.369842187212713e+01 9.93410e-11 6.05738e-11 ----------------------------------------------------------------------------------------------------- 187 Lu 1 8.971280620932526e-01 8.971280620575026e-01 3.57500e-11 1.42430e-10 2 -3.461525678409139e+01 -3.461525678397013e+01 1.21254e-10 5.67134e-09 * 3 2.613908088486177e+01 2.613908088503259e+01 1.70818e-10 1.79249e-10 ----------------------------------------------------------------------------------------------------- 188 Re 1 -8.476482891617465e+00 -8.476482891744487e+00 1.27022e-10 3.53307e-10 2 -5.998361845111214e+00 -5.998361845041004e+00 7.02096e-11 7.71427e-11 3 1.218832555314640e+01 1.218832555306947e+01 7.69340e-11 2.75753e-10 ----------------------------------------------------------------------------------------------------- 189 Sb 1 2.077024656522163e+00 2.077024656681087e+00 1.58924e-10 1.38287e-10 2 -7.184483234127589e+00 -7.184483234175741e+00 4.81526e-11 5.51988e-10 3 -5.183308381465088e-01 -5.183308381985617e-01 5.20529e-11 4.77196e-09 * ----------------------------------------------------------------------------------------------------- 190 Cs 1 2.315556109922096e+01 2.315556109923856e+01 1.75966e-11 1.05607e-09 2 8.482466721815726e+01 8.482466721805859e+01 9.86660e-11 5.37014e-10 3 7.820387024110343e+01 7.820387024111672e+01 1.32871e-11 4.42967e-10 ----------------------------------------------------------------------------------------------------- 191 Ge 1 -3.255141039419011e+00 -3.255141039419116e+00 1.04361e-13 1.20804e-10 2 7.042870980544446e-01 7.042870980101439e-01 4.43007e-11 3.62764e-10 3 3.197502414057921e-02 3.197502406023179e-02 8.03474e-11 3.04293e-10 ----------------------------------------------------------------------------------------------------- 192 V 1 2.496040846967283e+01 2.496040846967479e+01 1.95399e-12 1.82617e-10 2 -4.284218607637885e-01 -4.284218607504504e-01 1.33381e-11 1.01952e-10 3 7.559879757128653e+00 7.559879757117076e+00 1.15765e-11 6.82221e-10 ----------------------------------------------------------------------------------------------------- 193 He 1 1.156850483302181e-02 1.156850479949782e-02 3.35240e-11 3.82318e-11 2 6.085865082779836e-03 6.085865072368081e-03 1.04118e-11 9.30709e-12 3 1.035251998263718e-03 1.035252002002400e-03 3.73868e-12 2.28281e-11 ----------------------------------------------------------------------------------------------------- 194 Tc 1 -9.079381193528968e-01 -9.079381193411319e-01 1.17649e-11 2.49612e-10 2 -4.958625104946872e+00 -4.958625104933831e+00 1.30411e-11 8.06176e-10 3 3.471245191562096e+00 3.471245191584343e+00 2.22471e-11 9.39135e-10 ----------------------------------------------------------------------------------------------------- 195 Ti 1 1.158370606071589e+00 1.158370606016786e+00 5.48028e-11 1.00213e-10 2 3.305031514105107e+00 3.305031514495373e+00 3.90267e-10 1.66833e-08 * 3 -2.532675306748739e+00 -2.532675306744575e+00 4.16422e-12 1.00413e-10 ----------------------------------------------------------------------------------------------------- 196 Cu 1 3.374115997064711e+00 3.374115997054691e+00 1.00195e-11 1.34196e-09 2 3.268087092024533e-01 3.268087091368284e-01 6.56249e-11 5.96510e-10 3 -2.179352044637800e+00 -2.179352044627104e+00 1.06959e-11 1.01930e-10 ----------------------------------------------------------------------------------------------------- 197 Ru 1 -5.335069648599833e-01 -5.335069653324764e-01 4.72493e-10 5.34784e-10 2 3.326687535951350e+00 3.326687535803754e+00 1.47596e-10 7.84501e-10 3 1.238583150101765e+00 1.238583150143074e+00 4.13092e-11 7.04659e-10 ----------------------------------------------------------------------------------------------------- 198 I 1 1.253539814827176e+00 1.253539814833428e+00 6.25278e-12 6.23212e-10 2 -1.977267355823362e+00 -1.977267355798570e+00 2.47919e-11 3.05387e-10 3 -4.009200991831834e-01 -4.009200990992856e-01 8.38978e-11 1.02603e-09 ----------------------------------------------------------------------------------------------------- 199 Re 1 -2.175216620496221e+00 -2.175216620594186e+00 9.79647e-11 1.26268e-08 * 2 5.606008255708667e+00 5.606008255644076e+00 6.45910e-11 1.23591e-10 3 -4.862691341870224e+00 -4.862691341885582e+00 1.53584e-11 5.02691e-11 ----------------------------------------------------------------------------------------------------- 200 Al 1 1.265373478219867e+00 1.265373478074449e+00 1.45418e-10 1.55981e-08 * 2 -2.079118733086460e+00 -2.079118733441222e+00 3.54762e-10 1.76954e-09 3 -3.449080663303133e+00 -3.449080663310991e+00 7.85816e-12 1.84443e-10 ----------------------------------------------------------------------------------------------------- 201 Ag 1 -1.776436939288721e+00 -1.776436939371153e+00 8.24323e-11 6.93178e-10 2 -1.567613797312552e+00 -1.567613797349604e+00 3.70521e-11 2.55890e-10 3 3.265911653527776e+00 3.265911653574031e+00 4.62554e-11 5.45142e-10 ----------------------------------------------------------------------------------------------------- 202 Ni 1 -1.079084246423424e+00 -1.079084246491735e+00 6.83109e-11 3.32967e-10 2 3.038418623674821e-01 3.038418623824032e-01 1.49211e-11 2.35896e-10 3 -8.606035193276694e-01 -8.606035192663554e-01 6.13141e-11 2.57150e-10 ----------------------------------------------------------------------------------------------------- 203 Rg 1 3.937478829759358e-01 3.937478829822600e-01 6.32416e-12 1.70980e-10 2 1.616628394375535e+00 1.616628394182280e+00 1.93255e-10 1.33733e-09 3 -1.300182176980640e+00 -1.300182176956222e+00 2.44180e-11 1.64895e-10 ----------------------------------------------------------------------------------------------------- 204 Tl 1 -2.199133032365796e-01 -2.199133032234034e-01 1.31762e-11 3.35745e-10 2 -2.238652964749225e-02 -2.238652956008856e-02 8.74037e-11 1.19313e-08 * 3 -2.153677635660724e+00 -2.153677635716522e+00 5.57976e-11 6.25543e-10 ----------------------------------------------------------------------------------------------------- 205 Br 1 -5.623085120183923e-01 -5.623085120502944e-01 3.19021e-11 3.43414e-11 2 1.812419692100291e+00 1.812419692262803e+00 1.62512e-10 2.08734e-10 3 1.879611863670862e-01 1.879611863572101e-01 9.87607e-12 5.36713e-11 ----------------------------------------------------------------------------------------------------- 206 H 1 -4.938655581814941e-01 -4.938655581811368e-01 3.57270e-13 9.23523e-11 2 7.198869212212797e-01 7.198869211530072e-01 6.82725e-11 6.27790e-11 3 5.488952908903271e-01 5.488952908850599e-01 5.26712e-12 1.47024e-10 ----------------------------------------------------------------------------------------------------- 207 K 1 3.634519030698281e+00 3.634519030693546e+00 4.73488e-12 4.75060e-10 2 -3.767497209749009e+00 -3.767497209705603e+00 4.34062e-11 1.79525e-10 3 -1.047811655921340e+00 -1.047811655917770e+00 3.57026e-12 1.50332e-10 ----------------------------------------------------------------------------------------------------- 208 Pu 1 -6.555769746846622e+00 -6.555769746815863e+00 3.07585e-11 5.05432e-10 2 1.772467729459404e+00 1.772467729481465e+00 2.20604e-11 3.05551e-10 3 -1.997223017471562e+00 -1.997223017419115e+00 5.24467e-11 3.42417e-10 ----------------------------------------------------------------------------------------------------- 209 Mg 1 1.983455609675288e-01 1.983455612497199e-01 2.82191e-10 3.91125e-10 2 -1.722048878509408e+00 -1.722048878503645e+00 5.76383e-12 1.97740e-10 3 -9.666599973852006e-01 -9.666599975622943e-01 1.77094e-10 7.99927e-10 ----------------------------------------------------------------------------------------------------- 210 Kr 1 6.498192924695583e-01 6.498192924857944e-01 1.62361e-11 7.04407e-10 2 9.255841699410702e-02 9.255841702783718e-02 3.37302e-11 3.01437e-10 3 -6.873830384967720e-01 -6.873830384712013e-01 2.55707e-11 4.25552e-11 ----------------------------------------------------------------------------------------------------- 211 Cf 1 -3.673981257938989e+00 -3.673981257791119e+00 1.47871e-10 3.76678e-10 2 -1.260445910455586e+01 -1.260445910452476e+01 3.10987e-11 3.21798e-10 3 -2.435199391700084e+00 -2.435199391689485e+00 1.05991e-11 1.22230e-10 ----------------------------------------------------------------------------------------------------- 212 Ra 1 -1.666703466277295e+00 -1.666703466247694e+00 2.96008e-11 8.63420e-10 2 5.268380670760173e+00 5.268380670796171e+00 3.59979e-11 1.58234e-10 3 -8.584444084207759e-01 -8.584444084306316e-01 9.85578e-12 6.88197e-10 ----------------------------------------------------------------------------------------------------- 213 Ar 1 4.061157042080065e-02 4.061157042343650e-02 2.63585e-12 9.35140e-10 2 3.647953659920080e-02 3.647953658792426e-02 1.12765e-11 1.39823e-10 3 -6.394847442755951e-03 -6.394847327835631e-03 1.14920e-10 1.52520e-10 ----------------------------------------------------------------------------------------------------- 214 Ir 1 5.831546171207078e+00 5.831546170822569e+00 3.84509e-10 1.20590e-08 * 2 2.774759976645122e+00 2.774759976674714e+00 2.95919e-11 1.44848e-09 3 3.411468096045101e-01 3.411468095333169e-01 7.11932e-11 4.61488e-09 * ----------------------------------------------------------------------------------------------------- 215 Er 1 2.820997586866303e+00 2.820997586889954e+00 2.36509e-11 7.99020e-10 2 -3.188086566220414e+00 -3.188086566220989e+00 5.74207e-13 8.78711e-10 3 -2.802658200819511e+00 -2.802658200820809e+00 1.29807e-12 4.40825e-10 ----------------------------------------------------------------------------------------------------- 216 Am 1 5.076589993148047e+00 5.076589993496345e+00 3.48298e-10 6.90292e-10 2 1.070518754385461e+01 1.070518754381710e+01 3.75149e-11 3.21656e-10 3 -5.607110477296691e-01 -5.607110479679097e-01 2.38241e-10 3.06051e-10 ----------------------------------------------------------------------------------------------------- 217 Ga 1 1.773744292586742e-01 1.773744292663853e-01 7.71114e-12 1.88970e-10 2 -5.123746734037232e-01 -5.123746735666573e-01 1.62934e-10 1.91519e-10 3 -1.501899012410569e+00 -1.501899012407421e+00 3.14748e-12 4.36319e-10 ----------------------------------------------------------------------------------------------------- 218 Es 1 5.662765212759547e-01 5.662765212956206e-01 1.96658e-11 1.80415e-10 2 3.883458143277048e+00 3.883458143180167e+00 9.68803e-11 3.00060e-10 3 -1.167267419270364e+00 -1.167267419271699e+00 1.33538e-12 4.33342e-10 ----------------------------------------------------------------------------------------------------- 219 Th 1 -1.217665355794516e+01 -1.217665355795504e+01 9.88187e-12 2.70534e-10 2 -1.033427415983992e+01 -1.033427415999335e+01 1.53435e-10 1.94007e-10 3 -8.914855460617785e-01 -8.914855460460624e-01 1.57161e-11 1.00096e-10 ----------------------------------------------------------------------------------------------------- 220 No 1 7.699361875440023e+00 7.699361875342507e+00 9.75167e-11 1.08833e-09 2 -7.612650041521003e+00 -7.612650041704706e+00 1.83703e-10 2.68896e-10 3 -9.976418182708716e-01 -9.976418183899515e-01 1.19080e-10 4.21595e-10 ----------------------------------------------------------------------------------------------------- 221 Cf 1 -5.553575280295548e-01 -5.553575300631920e-01 2.03364e-09 1.31588e-08 * 2 -1.275080043426014e+00 -1.275080043434136e+00 8.12195e-12 5.52405e-09 * 3 4.079192827733266e-01 4.079192830395616e-01 2.66235e-10 2.38826e-09 ----------------------------------------------------------------------------------------------------- 222 Eu 1 2.809007039117291e+00 2.809007039065241e+00 5.20504e-11 1.80767e-10 2 1.342318204661990e+01 1.342318204664998e+01 3.00755e-11 1.57171e-09 3 -1.184918554366883e+01 -1.184918554356991e+01 9.89218e-11 3.36723e-10 ----------------------------------------------------------------------------------------------------- 223 Pm 1 3.922622782109215e+01 3.922622782120410e+01 1.11953e-10 2.57344e-10 2 -4.846348027573211e+01 -4.846348027610623e+01 3.74122e-10 5.45153e-09 * 3 1.112027178553968e+01 1.112027178552680e+01 1.28857e-11 2.14035e-10 ----------------------------------------------------------------------------------------------------- 224 Cm 1 -6.012938296225953e+01 -6.012938296122208e+01 1.03744e-09 6.14433e-09 * 2 2.225247812505605e+01 2.225247812512494e+01 6.88836e-11 1.66963e-10 3 3.503875085401839e+00 3.503875085406618e+00 4.77929e-12 2.46151e-09 ----------------------------------------------------------------------------------------------------- 225 H 1 3.684560197881461e-01 3.684560197477282e-01 4.04179e-11 7.87607e-11 2 -1.251282149482787e+00 -1.251282149441858e+00 4.09288e-11 1.59643e-10 3 1.022348798073054e+00 1.022348798100922e+00 2.78673e-11 1.94839e-10 ----------------------------------------------------------------------------------------------------- 226 Na 1 -2.658230979932561e+00 -2.658230979937663e+00 5.10214e-12 7.46740e-10 2 9.211860531103688e-01 9.211860530653839e-01 4.49849e-11 6.10367e-10 3 -3.602528348681881e+00 -3.602528348685429e+00 3.54872e-12 4.14614e-10 ----------------------------------------------------------------------------------------------------- 227 Co 1 2.893875015632596e-01 2.893875015587615e-01 4.49807e-12 1.60845e-10 2 -1.439229867674899e-01 -1.439229867369715e-01 3.05183e-11 1.01619e-08 * 3 -1.152265702443190e+00 -1.152265702417211e+00 2.59794e-11 5.03792e-10 ----------------------------------------------------------------------------------------------------- 228 Cd 1 2.954977232351517e-01 2.954977234938441e-01 2.58692e-10 1.50161e-08 * 2 9.509252854050279e-03 9.509252847568438e-03 6.48184e-12 2.08237e-10 3 -2.402830452492289e-01 -2.402830451607959e-01 8.84331e-11 2.94829e-10 ----------------------------------------------------------------------------------------------------- 229 Xe 1 3.150230728163333e-01 3.150230725356327e-01 2.80701e-10 5.80490e-10 2 6.409379314474739e-01 6.409379314873113e-01 3.98374e-11 1.28308e-10 3 4.216034502260629e-01 4.216034502199348e-01 6.12815e-12 5.49944e-10 ----------------------------------------------------------------------------------------------------- 230 Ra 1 -2.801409725871850e+01 -2.801409725866563e+01 5.28715e-11 6.63800e-10 2 2.698582824912717e+01 2.698582824915211e+01 2.49401e-11 4.23878e-10 3 -3.909541350327160e+01 -3.909541350380267e+01 5.31067e-10 4.28646e-09 * ----------------------------------------------------------------------------------------------------- 231 Ce 1 -2.714990073880566e+01 -2.714990073869570e+01 1.09960e-10 3.50898e-10 2 -4.859061181887228e+01 -4.859061181880617e+01 6.61089e-11 7.40954e-10 3 2.871791820033244e+01 2.871791820026991e+01 6.25349e-11 7.04944e-10 ----------------------------------------------------------------------------------------------------- 232 Sr 1 -1.124138910657333e+01 -1.124138910644702e+01 1.26308e-10 1.29923e-09 2 4.600217459352180e+00 4.600217459364178e+00 1.19984e-11 7.72937e-11 3 1.151045740860759e+01 1.151045740857195e+01 3.56408e-11 6.34461e-09 * ----------------------------------------------------------------------------------------------------- 233 Lr 1 4.231510298225682e+00 4.231510298178450e+00 4.72324e-11 4.79587e-10 2 2.029706983990169e-01 2.029706983782409e-01 2.07760e-11 4.96774e-10 3 9.981635848217836e-01 9.981635847070882e-01 1.14695e-10 1.06164e-09 ----------------------------------------------------------------------------------------------------- 234 Mo 1 -9.126627489032993e+00 -9.126627488964882e+00 6.81109e-11 4.33280e-10 2 3.282819951612973e+00 3.282819951410666e+00 2.02307e-10 7.23137e-10 3 -2.412194656767502e+00 -2.412194656676732e+00 9.07696e-11 3.84805e-09 * ----------------------------------------------------------------------------------------------------- 235 Os 1 2.387254576720486e+00 2.387254576560461e+00 1.60025e-10 3.17702e-09 * 2 2.418459384697397e-01 2.418459385054204e-01 3.56807e-11 5.35328e-10 3 -7.629782040463049e+00 -7.629782040374225e+00 8.88232e-11 1.23936e-09 ----------------------------------------------------------------------------------------------------- 236 Sm 1 4.061155263645728e+01 4.061155263646740e+01 1.01181e-11 1.19638e-09 2 2.572187003143309e+01 2.572187003143057e+01 2.52243e-12 1.34403e-10 3 1.605687113201497e+01 1.605687113196151e+01 5.34612e-11 4.77570e-10 ----------------------------------------------------------------------------------------------------- 237 Bh 1 5.916969332044495e-01 5.916969331990729e-01 5.37659e-12 6.30379e-10 2 -5.733976425354514e+00 -5.733976425324347e+00 3.01670e-11 5.41602e-11 3 -1.261657092779180e-01 -1.261657092269068e-01 5.10112e-11 2.29909e-10 ----------------------------------------------------------------------------------------------------- 238 Mt 1 -2.178840949626264e+00 -2.178840949631985e+00 5.72076e-12 4.41107e-10 2 1.049494670726326e+01 1.049494670727332e+01 1.00631e-11 9.41836e-09 * 3 -9.086947032964648e+00 -9.086947033066311e+00 1.01663e-10 5.17492e-10 ----------------------------------------------------------------------------------------------------- 239 Ba 1 2.123755575742517e+01 2.123755575741298e+01 1.21823e-11 1.36986e-10 2 3.969161178133992e+01 3.969161178133127e+01 8.64731e-12 6.55412e-10 3 2.352491078381370e+01 2.352491078370656e+01 1.07139e-10 1.13968e-10 ----------------------------------------------------------------------------------------------------- 240 Ca 1 1.415575059541556e+00 1.415575059527175e+00 1.43807e-11 7.07154e-10 2 9.163430808741266e-02 9.163430816771145e-02 8.02988e-11 5.61191e-10 3 1.606880694980636e+00 1.606880694993684e+00 1.30478e-11 3.69926e-10 ----------------------------------------------------------------------------------------------------- 241 Al 1 3.360930013553718e+00 3.360930013529574e+00 2.41442e-11 1.55763e-10 2 6.214411140859832e-01 6.214411140123622e-01 7.36210e-11 3.97875e-10 3 -6.305758550743601e-01 -6.305758550723283e-01 2.03182e-12 8.93738e-11 ----------------------------------------------------------------------------------------------------- 242 Tm 1 2.146396963878741e+00 2.146396963644049e+00 2.34692e-10 2.91277e-09 * 2 -2.478009548778532e+00 -2.478009548970498e+00 1.91966e-10 3.14651e-10 3 -1.064572210103272e+00 -1.064572210129043e+00 2.57707e-11 7.68268e-11 ----------------------------------------------------------------------------------------------------- 243 Li 1 -3.196459207643426e-01 -3.196459213560795e-01 5.91737e-10 1.20660e-09 2 -5.281410405812397e-02 -5.281410405488692e-02 3.23706e-12 5.54520e-10 3 -1.955873110393964e+00 -1.955873110342711e+00 5.12532e-11 1.90683e-10 ----------------------------------------------------------------------------------------------------- 244 Ho 1 2.507595440155863e-01 2.507595440962509e-01 8.06646e-11 7.03738e-10 2 -1.487162887583128e+00 -1.487162887576844e+00 6.28431e-12 6.70182e-10 3 -5.601739209754311e-01 -5.601739210251402e-01 4.97091e-11 3.66739e-10 ----------------------------------------------------------------------------------------------------- 245 B 1 1.119689554724861e-02 1.119689559508368e-02 4.78351e-11 8.23671e-10 2 2.852285179163247e-02 2.852285182218784e-02 3.05554e-11 1.68621e-10 3 -1.991406287527464e+00 -1.991406287532700e+00 5.23603e-12 8.98215e-11 ----------------------------------------------------------------------------------------------------- 246 P 1 -1.277985014519679e+00 -1.277985014550846e+00 3.11673e-11 4.25866e-10 2 -3.233408247984122e+00 -3.233408247960302e+00 2.38196e-11 1.52574e-09 3 -5.875165138867099e+00 -5.875165138830893e+00 3.62066e-11 6.59650e-11 ----------------------------------------------------------------------------------------------------- 247 Zn 1 1.359960345926882e-01 1.359960347104974e-01 1.17809e-10 1.66419e-09 2 3.735524463240327e-01 3.735524462867762e-01 3.72565e-11 4.47412e-10 3 -9.061582301248002e-01 -9.061582301457680e-01 2.09678e-11 1.48067e-09 ----------------------------------------------------------------------------------------------------- 248 No 1 2.359636608238571e-01 2.359636606962112e-01 1.27646e-10 3.32399e-09 * 2 -6.414416482113616e-01 -6.414416482136338e-01 2.27218e-12 2.84323e-11 3 -7.733317007328739e-01 -7.733317006393272e-01 9.35467e-11 8.19570e-09 * ----------------------------------------------------------------------------------------------------- 249 Rf 1 2.111388646811375e+00 2.111388646841752e+00 3.03775e-11 3.09029e-10 2 3.221005972334162e+00 3.221005972308047e+00 2.61151e-11 9.64502e-10 3 -4.130666449176894e+00 -4.130666449200655e+00 2.37614e-11 3.83762e-10 ----------------------------------------------------------------------------------------------------- 250 La 1 -8.517795477415198e+00 -8.517795477443199e+00 2.80007e-11 4.09935e-10 2 6.428913960824307e+00 6.428913960862117e+00 3.78098e-11 4.40217e-10 3 2.032396290681347e+01 2.032396290681741e+01 3.94351e-12 2.85677e-10 ----------------------------------------------------------------------------------------------------- 251 F 1 -2.429521445360499e-01 -2.429521443541501e-01 1.81900e-10 4.47553e-10 2 -7.189599286602600e-01 -7.189599286398746e-01 2.03855e-11 3.21003e-10 3 -1.548160158712913e+00 -1.548160158734228e+00 2.13149e-11 2.06361e-10 ----------------------------------------------------------------------------------------------------- 252 Ds 1 6.623566010434360e-01 6.623566010636043e-01 2.01683e-11 2.86319e-10 2 -2.616039098127608e+00 -2.616039098180221e+00 5.26135e-11 8.43154e-10 3 -3.927159099028906e+00 -3.927159099074975e+00 4.60689e-11 3.62245e-10 ----------------------------------------------------------------------------------------------------- 253 Zn 1 -2.355927808434157e-01 -2.355927808039487e-01 3.94671e-11 3.38359e-10 2 3.439248129549615e-01 3.439248130378554e-01 8.28939e-11 4.33048e-09 * 3 -3.716150847356118e-01 -3.716150840833620e-01 6.52250e-10 7.93085e-08 * ----------------------------------------------------------------------------------------------------- 254 Hs 1 -3.451249391510714e+00 -3.451249391524243e+00 1.35292e-11 2.49096e-10 2 -1.962667215017678e+00 -1.962667215118332e+00 1.00654e-10 8.74651e-10 3 -2.058106321214654e+00 -2.058106321257047e+00 4.23928e-11 1.03677e-10 ----------------------------------------------------------------------------------------------------- 255 U 1 -1.506800379916559e+00 -1.506800379915690e+00 8.68861e-13 2.49999e-10 2 -4.194907676760579e-01 -4.194907677211909e-01 4.51330e-11 8.12974e-10 3 -1.936970291004434e+00 -1.936970291008038e+00 3.60334e-12 2.18106e-10 ----------------------------------------------------------------------------------------------------- 256 S 1 -3.605560135863927e-01 -3.605560135663230e-01 2.00697e-11 1.77714e-10 2 -1.302268501910170e+00 -1.302268501932522e+00 2.23521e-11 1.55271e-11 3 -3.376089544599508e+00 -3.376089544573018e+00 2.64899e-11 3.93573e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 115, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.14874e-07 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.76349e-06 Machine precision = 2.22045e-16 Grade: C Comment: The letter grade C was assigned because the normalized error in the computation was 9.76349e-06 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure. Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation.