!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 Supported species : Br Cl Cs F I K Li Na Rb 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 = Br | a0 = 6.625621795654297 | (Configuration in file "config-Br.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Br 1 7.750098185675403e-03 7.750098190302116e-03 4.62671e-12 7.60551e-11 2 -9.000481179468599e-02 -9.000481179024296e-02 4.44303e-12 2.00977e-11 3 -9.799672587612965e-02 -9.799672587700708e-02 8.77437e-13 2.47536e-11 ----------------------------------------------------------------------------------------------------- 2 Br 1 -1.465738616760056e-01 -1.465738616683278e-01 7.67780e-12 2.15694e-11 2 2.472459276128040e-01 2.472459276172482e-01 4.44417e-12 1.06040e-11 3 2.111021057386999e-01 2.111021057394217e-01 7.21784e-13 1.54875e-11 ----------------------------------------------------------------------------------------------------- 3 Br 1 2.686331218838640e-01 2.686331218846167e-01 7.52731e-13 4.29227e-11 2 4.191605531407445e-02 4.191605531771645e-02 3.64200e-12 4.61221e-11 3 -1.309906616019322e-01 -1.309906616060530e-01 4.12087e-12 2.34570e-11 ----------------------------------------------------------------------------------------------------- 4 Br 1 1.383084135826492e-01 1.383084135826424e-01 6.77236e-15 1.17739e-11 2 8.899001429754491e-02 8.899001429911793e-02 1.57302e-12 1.03902e-11 3 1.368293019065203e-01 1.368293019032764e-01 3.24396e-12 8.50198e-12 ----------------------------------------------------------------------------------------------------- 5 Br 1 9.055400103723035e-02 9.055400103936846e-02 2.13811e-12 6.20756e-12 2 -8.498107716223133e-02 -8.498107716495035e-02 2.71902e-12 1.30990e-11 3 1.485704085518441e-01 1.485704085446198e-01 7.22430e-12 4.56276e-11 ----------------------------------------------------------------------------------------------------- 6 Br 1 -8.463197650071544e-02 -8.463197649766681e-02 3.04863e-12 1.33724e-11 2 1.825778669848258e-01 1.825778669878746e-01 3.04878e-12 5.73203e-12 3 8.063631241156524e-02 8.063631240378395e-02 7.78129e-12 9.11878e-12 ----------------------------------------------------------------------------------------------------- 7 Br 1 7.577358119953080e-02 7.577358119882889e-02 7.01911e-13 8.62484e-12 2 -4.586027495463878e-01 -4.586027495463171e-01 7.07212e-14 1.46421e-11 3 -3.672064436464740e-01 -3.672064436535876e-01 7.11359e-12 1.78156e-11 ----------------------------------------------------------------------------------------------------- 8 Br 1 -3.755432906457244e-01 -3.755432906454264e-01 2.98039e-13 3.27370e-11 2 -3.563829264188084e-01 -3.563829264053351e-01 1.34732e-11 1.13892e-11 3 -2.205922838616695e-01 -2.205922838665004e-01 4.83091e-12 2.16526e-11 ----------------------------------------------------------------------------------------------------- 9 Br 1 -4.344686135397749e-02 -4.344686135827708e-02 4.29960e-12 3.56247e-11 2 -2.263016584570658e-01 -2.263016584616336e-01 4.56785e-12 1.13263e-11 3 -1.257156067900942e-01 -1.257156067851804e-01 4.91387e-12 3.42230e-11 ----------------------------------------------------------------------------------------------------- 10 Br 1 3.404510101211115e-03 3.404510107255312e-03 6.04420e-12 1.78297e-11 2 1.521580879066273e-01 1.521580879135394e-01 6.91208e-12 7.75674e-12 3 -3.091402873403100e-01 -3.091402873365787e-01 3.73129e-12 1.32505e-11 ----------------------------------------------------------------------------------------------------- 11 Br 1 1.682927377864563e-01 1.682927377868674e-01 4.11116e-13 9.62994e-12 2 -2.570872423126190e-01 -2.570872423140955e-01 1.47649e-12 2.90857e-11 3 2.719251979916777e-02 2.719251972756619e-02 7.16016e-11 4.16735e-11 ----------------------------------------------------------------------------------------------------- 12 Br 1 -1.245708422074493e-01 -1.245708422065942e-01 8.55066e-13 1.86150e-11 2 2.380226304242268e-01 2.380226304418362e-01 1.76094e-11 2.65132e-11 3 2.041126870473169e-01 2.041126870534443e-01 6.12743e-12 1.23999e-11 ----------------------------------------------------------------------------------------------------- 13 Br 1 -2.857117961648394e-01 -2.857117961841312e-01 1.92918e-11 8.26881e-11 2 -4.408113757828785e-01 -4.408113757810386e-01 1.83992e-12 2.30658e-11 3 -4.768462971834937e-01 -4.768462971775127e-01 5.98099e-12 9.50451e-12 ----------------------------------------------------------------------------------------------------- 14 Br 1 7.944244586216546e-02 7.944244586639242e-02 4.22695e-12 6.64277e-11 2 1.596528825927930e-01 1.596528825921007e-01 6.92307e-13 2.50972e-11 3 -2.238362159639671e-02 -2.238362159543634e-02 9.60374e-13 8.95905e-12 ----------------------------------------------------------------------------------------------------- 15 Br 1 5.299660626191443e-01 5.299660626095358e-01 9.60843e-12 2.61375e-11 2 -1.389245977068919e-01 -1.389245977070714e-01 1.79523e-13 2.64246e-11 3 1.458735060583536e-01 1.458735060578104e-01 5.43204e-13 1.98988e-10 * ----------------------------------------------------------------------------------------------------- 16 Br 1 1.901059368628474e-01 1.901059368678865e-01 5.03916e-12 6.69136e-11 2 3.749705699348462e-01 3.749705699395287e-01 4.68253e-12 6.73855e-12 3 2.459646372721510e-01 2.459646372784380e-01 6.28694e-12 4.49068e-11 ----------------------------------------------------------------------------------------------------- 17 Br 1 -1.008583600352263e-01 -1.008583600235548e-01 1.16715e-11 2.29732e-11 2 -2.559865801887477e-02 -2.559865801157448e-02 7.30030e-12 1.86678e-11 3 -1.933274977378926e-01 -1.933274977524891e-01 1.45965e-11 2.48089e-11 ----------------------------------------------------------------------------------------------------- 18 Br 1 -1.460650402738229e-02 -1.460650402283035e-02 4.55194e-12 1.39379e-10 * 2 2.966461848601795e-01 2.966461848625815e-01 2.40202e-12 3.20047e-11 3 3.273407909166234e-01 3.273407909184520e-01 1.82865e-12 2.97150e-11 ----------------------------------------------------------------------------------------------------- 19 Br 1 7.824785674132806e-02 7.824785674892364e-02 7.59558e-12 1.03743e-10 2 -1.979898586397665e-02 -1.979898586494626e-02 9.69613e-13 1.82197e-11 3 5.959861817506322e-02 5.959861817681429e-02 1.75107e-12 2.50279e-11 ----------------------------------------------------------------------------------------------------- 20 Br 1 9.016269693016141e-02 9.016269693437858e-02 4.21717e-12 1.03584e-11 2 2.740202014216847e-01 2.740202014122961e-01 9.38860e-12 4.06250e-11 3 1.874764052527886e-04 1.874763982000602e-04 7.05273e-12 1.00699e-11 ----------------------------------------------------------------------------------------------------- 21 Br 1 -3.477246963797972e-01 -3.477246963822930e-01 2.49578e-12 7.30574e-11 2 1.845207312354775e-02 1.845207313037716e-02 6.82941e-12 2.16699e-11 3 -3.211296629119337e-01 -3.211296629121879e-01 2.54241e-13 2.26852e-11 ----------------------------------------------------------------------------------------------------- 22 Br 1 -3.133495303662384e-02 -3.133495304433473e-02 7.71089e-12 7.58972e-12 2 5.274020281743323e-01 5.274020281752816e-01 9.49241e-13 2.78720e-10 * 3 5.208023614391571e-01 5.208023614218564e-01 1.73007e-11 1.31137e-11 ----------------------------------------------------------------------------------------------------- 23 Br 1 1.150344159739831e-01 1.150344159738494e-01 1.33740e-13 1.28389e-11 2 6.329230223295942e-02 6.329230223357697e-02 6.17548e-13 3.30665e-11 3 1.265511972138687e-01 1.265511972222796e-01 8.41097e-12 1.84091e-11 ----------------------------------------------------------------------------------------------------- 24 Br 1 6.325770658346236e-02 6.325770659192430e-02 8.46194e-12 1.04764e-11 2 1.411516485374995e-01 1.411516485345609e-01 2.93859e-12 2.38848e-11 3 -1.941919519922622e-01 -1.941919519923653e-01 1.03140e-13 2.67361e-11 ----------------------------------------------------------------------------------------------------- 25 Br 1 -1.355433393040088e-01 -1.355433392846551e-01 1.93537e-11 4.14744e-11 2 -2.971184153466497e-01 -2.971184153543994e-01 7.74969e-12 2.35807e-11 3 1.069368662100169e-01 1.069368662102329e-01 2.15966e-13 2.39035e-11 ----------------------------------------------------------------------------------------------------- 26 Br 1 -1.722591915657748e-01 -1.722591915119800e-01 5.37948e-11 2.49910e-11 2 1.731710968105465e-01 1.731710968093310e-01 1.21542e-12 1.17241e-11 3 -2.208898870294043e-01 -2.208898870261956e-01 3.20871e-12 9.28451e-11 ----------------------------------------------------------------------------------------------------- 27 Br 1 2.239338450416630e-01 2.239338450406380e-01 1.02496e-12 3.30757e-11 2 -7.067339948847429e-01 -7.067339948791614e-01 5.58142e-12 2.34986e-10 * 3 -8.957805716698249e-02 -8.957805714752033e-02 1.94622e-11 3.95758e-10 * ----------------------------------------------------------------------------------------------------- 28 Br 1 -2.930075664494861e-01 -2.930075664550888e-01 5.60268e-12 3.45751e-12 2 3.310009382347451e-01 3.310009382265960e-01 8.14909e-12 4.89808e-11 3 6.624430149164130e-02 6.624430149752521e-02 5.88390e-12 3.71640e-11 ----------------------------------------------------------------------------------------------------- 29 Br 1 -2.178128717711586e-01 -2.178128717769736e-01 5.81507e-12 3.24122e-11 2 -2.892465017356095e-01 -2.892465017406272e-01 5.01771e-12 5.65213e-11 3 2.011433177442569e-01 2.011433177343374e-01 9.91945e-12 6.26588e-11 ----------------------------------------------------------------------------------------------------- 30 Br 1 -9.113741189748523e-02 -9.113741188730277e-02 1.01825e-11 5.75832e-11 2 1.615426296545046e-01 1.615426296575788e-01 3.07424e-12 9.29681e-12 3 -7.034322745480692e-02 -7.034322745717463e-02 2.36770e-12 1.61388e-11 ----------------------------------------------------------------------------------------------------- 31 Br 1 1.750446030384261e-01 1.750446030407623e-01 2.33613e-12 6.57176e-11 2 -3.045567446784750e-01 -3.045567446706374e-01 7.83762e-12 3.29678e-11 3 1.406357219624807e-01 1.406357219616588e-01 8.21898e-13 6.21801e-11 ----------------------------------------------------------------------------------------------------- 32 Br 1 1.668514895858563e-01 1.668514895787482e-01 7.10809e-12 5.75378e-11 2 2.239366015921554e-01 2.239366015914626e-01 6.92807e-13 3.12410e-11 3 9.061008184580228e-02 9.061008186520807e-02 1.94058e-11 2.32393e-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 discontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 3.76193e-08 max{|F_numer|, 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 = 6.666833877563477 | (Configuration in file "config-Cl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cl 1 -3.791764879104743e+01 -3.791764879085338e+01 1.94049e-10 8.10019e-12 2 -3.235107069423181e+01 -3.235107069427261e+01 4.07994e-11 2.38214e-09 3 -4.050553022654834e+01 -4.050553022620362e+01 3.44720e-10 1.36971e-09 ----------------------------------------------------------------------------------------------------- 2 Cl 1 1.628658475925922e+01 1.628658475967393e+01 4.14701e-10 1.53030e-09 2 -1.866998503831996e+01 -1.866998503843110e+01 1.11147e-10 1.05643e-09 3 -4.402773204582311e+01 -4.402773204569426e+01 1.28850e-10 5.43196e-10 ----------------------------------------------------------------------------------------------------- 3 Cl 1 2.144796506758833e+01 2.144796506805567e+01 4.67342e-10 1.21978e-09 2 -4.251414228699087e+01 -4.251414228695560e+01 3.52642e-11 5.76769e-10 3 1.580103138121362e+01 1.580103138153090e+01 3.17279e-10 3.82681e-10 ----------------------------------------------------------------------------------------------------- 4 Cl 1 -4.614349068105735e+01 -4.614349068105682e+01 5.32907e-13 8.82366e-10 2 1.806970567780097e+01 1.806970567781400e+01 1.30278e-11 1.86141e-09 3 -1.373760882923627e+01 -1.373760882922406e+01 1.22125e-11 3.49527e-10 ----------------------------------------------------------------------------------------------------- 5 Cl 1 -4.007357784801756e+00 -4.007357785036467e+00 2.34711e-10 2.60224e-10 2 -3.579287966663642e+01 -3.579287966651014e+01 1.26278e-10 7.45608e-10 3 -3.583585943260368e+01 -3.583585943320185e+01 5.98178e-10 7.05398e-10 ----------------------------------------------------------------------------------------------------- 6 Cl 1 4.350094520944181e+01 4.350094520923831e+01 2.03499e-10 4.62322e-10 2 -7.653038145787820e-01 -7.653038145239041e-01 5.48780e-11 4.82435e-10 3 -4.077140023975215e+01 -4.077140024022880e+01 4.76653e-10 6.12722e-10 ----------------------------------------------------------------------------------------------------- 7 Cl 1 5.356381072463212e+01 5.356381072473156e+01 9.94405e-11 8.51635e-10 2 -2.898677225382932e+01 -2.898677225385478e+01 2.54552e-11 4.80892e-09 3 -1.407869949414433e+01 -1.407869949412793e+01 1.63975e-11 1.08778e-09 ----------------------------------------------------------------------------------------------------- 8 Cl 1 -1.446878686716433e+01 -1.446878686710213e+01 6.22009e-11 1.99733e-09 2 -2.097234980939810e+01 -2.097234980889600e+01 5.02101e-10 2.53783e-09 3 4.606622020935675e+00 4.606622020806515e+00 1.29161e-10 2.33761e-09 ----------------------------------------------------------------------------------------------------- 9 Cl 1 -5.564817716050747e+01 -5.564817715978693e+01 7.20533e-10 7.12547e-09 2 1.311130717328997e+01 1.311130717331347e+01 2.35030e-11 2.16624e-09 3 -3.251349538158929e+01 -3.251349538224218e+01 6.52889e-10 6.11777e-10 ----------------------------------------------------------------------------------------------------- 10 Cl 1 -8.923227482380181e+00 -8.923227482800435e+00 4.20254e-10 6.77151e-10 2 4.593070176853134e+01 4.593070176822376e+01 3.07573e-10 8.72127e-10 3 -4.529617798520989e+01 -4.529617798531484e+01 1.04954e-10 9.77877e-10 ----------------------------------------------------------------------------------------------------- 11 Cl 1 5.376402709648929e+00 5.376402709265575e+00 3.83354e-10 3.73650e-10 2 -2.206461948279500e+01 -2.206461948261418e+01 1.80815e-10 2.32344e-10 3 -4.852399399637108e+00 -4.852399399612558e+00 2.45501e-11 1.79589e-09 ----------------------------------------------------------------------------------------------------- 12 Cl 1 -6.134977844751764e+01 -6.134977844791686e+01 3.99218e-10 1.29221e-09 2 4.917361739243756e+01 4.917361739219678e+01 2.40782e-10 8.41013e-10 3 -5.472214315446464e+00 -5.472214315521549e+00 7.50857e-11 5.73879e-11 ----------------------------------------------------------------------------------------------------- 13 Cl 1 1.883927322352411e+01 1.883927322387390e+01 3.49790e-10 9.94948e-10 2 4.293227706101769e+00 4.293227705929266e+00 1.72503e-10 6.57793e-10 3 -5.164058280431993e+01 -5.164058280416009e+01 1.59837e-10 7.41736e-11 ----------------------------------------------------------------------------------------------------- 14 Cl 1 1.736515615602240e+01 1.736515615611068e+01 8.82743e-11 1.57068e-09 2 1.341138705288145e+01 1.341138705286244e+01 1.90070e-11 1.20611e-09 3 -1.393947836029335e+01 -1.393947836023034e+01 6.30109e-11 2.61721e-09 ----------------------------------------------------------------------------------------------------- 15 Cl 1 4.881495622021657e+01 4.881495621926990e+01 9.46670e-10 1.28807e-09 2 1.965377724165767e+01 1.965377724202202e+01 3.64345e-10 1.53480e-09 3 -2.062950039333933e+01 -2.062950039444985e+01 1.11052e-09 3.24042e-09 ----------------------------------------------------------------------------------------------------- 16 Cl 1 2.291693988951751e+01 2.291693988934774e+01 1.69774e-10 3.26179e-09 2 5.036715050689504e+01 5.036715050667531e+01 2.19728e-10 1.14217e-08 * 3 -9.254196862846145e+00 -9.254196863601765e+00 7.55620e-10 9.21938e-09 * ----------------------------------------------------------------------------------------------------- 17 Cl 1 -3.408535076831501e+01 -3.408535076837416e+01 5.91527e-11 3.27987e-11 2 -4.667472094202620e+01 -4.667472094192130e+01 1.04897e-10 1.15047e-09 3 2.224736424595786e+01 2.224736424573532e+01 2.22549e-10 1.69717e-09 ----------------------------------------------------------------------------------------------------- 18 Cl 1 -1.796606495051438e+01 -1.796606494975293e+01 7.61442e-10 7.88516e-09 2 -1.674108480798690e+01 -1.674108480724614e+01 7.40766e-10 1.13200e-09 3 -3.434009786256663e+01 -3.434009786304561e+01 4.78977e-10 2.18085e-09 ----------------------------------------------------------------------------------------------------- 19 Cl 1 -2.351729009018701e+01 -2.351729008975910e+01 4.27903e-10 2.37443e-09 2 -6.602806963180981e+01 -6.602806963223604e+01 4.26226e-10 1.23514e-09 3 4.077276232665746e+01 4.077276232649458e+01 1.62885e-10 3.20908e-09 ----------------------------------------------------------------------------------------------------- 20 Cl 1 -4.559120634849939e+01 -4.559120634839486e+01 1.04535e-10 1.51588e-08 * 2 -8.230705929664003e+00 -8.230705929609501e+00 5.45022e-11 7.28198e-09 3 4.273180548702572e+01 4.273180548662139e+01 4.04327e-10 1.08486e-10 ----------------------------------------------------------------------------------------------------- 21 Cl 1 -2.280678929967873e+01 -2.280678929950974e+01 1.68985e-10 2.25029e-09 2 -4.976150916510054e+01 -4.976150916535930e+01 2.58758e-10 2.26554e-09 3 5.242495389634970e+00 5.242495387562998e+00 2.07197e-09 2.73400e-09 ----------------------------------------------------------------------------------------------------- 22 Cl 1 5.105546675270853e+01 5.105546675206627e+01 6.42260e-10 2.47109e-09 2 -2.003964913031580e+01 -2.003964913052595e+01 2.10150e-10 1.06159e-09 3 -1.243231432511119e+01 -1.243231432426276e+01 8.48431e-10 4.13751e-10 ----------------------------------------------------------------------------------------------------- 23 Cl 1 3.953293278027598e+01 3.953293278023985e+01 3.61382e-11 3.47953e-10 2 -3.375400106180411e+01 -3.375400106154831e+01 2.55802e-10 4.13408e-10 3 3.795986757482418e+01 3.795986757507415e+01 2.49969e-10 1.25058e-08 * ----------------------------------------------------------------------------------------------------- 24 Cl 1 3.070891084325248e+01 3.070891084316008e+01 9.24061e-11 2.86153e-09 2 2.416523279170484e+00 2.416523279015523e+00 1.54961e-10 2.81907e-09 3 5.582862160154986e+01 5.582862160171685e+01 1.66999e-10 2.03990e-09 ----------------------------------------------------------------------------------------------------- 25 Cl 1 -5.521731376595297e+01 -5.521731376665981e+01 7.06848e-10 2.39505e-09 2 1.548805588066505e+01 1.548805588046183e+01 2.03219e-10 1.40563e-09 3 1.236095859845044e+00 1.236095859250326e+00 5.94718e-10 1.35131e-09 ----------------------------------------------------------------------------------------------------- 26 Cl 1 -6.699494201857759e+00 -6.699494201937532e+00 7.97726e-11 9.75036e-09 * 2 5.429552301229297e+01 5.429552301304867e+01 7.55698e-10 1.56687e-09 3 1.857524374156161e+01 1.857524374170123e+01 1.39611e-10 6.24365e-10 ----------------------------------------------------------------------------------------------------- 27 Cl 1 -7.985002969944619e+00 -7.985002971401457e+00 1.45684e-09 6.80448e-10 2 1.147708956538832e+01 1.147708956529104e+01 9.72715e-11 2.09195e-08 * 3 6.165324216217923e+01 6.165324216210973e+01 6.95053e-11 7.55271e-10 ----------------------------------------------------------------------------------------------------- 28 Cl 1 -2.417753372361250e+01 -2.417753372395807e+01 3.45565e-10 2.22143e-09 2 2.571582180712634e+01 2.571582180827235e+01 1.14602e-09 1.56078e-09 3 2.072417078409694e+01 2.072417078323083e+01 8.66109e-10 1.43229e-09 ----------------------------------------------------------------------------------------------------- 29 Cl 1 1.152271032324584e+01 1.152271032290392e+01 3.41920e-10 3.84526e-09 2 2.102672743118454e+01 2.102672743144865e+01 2.64109e-10 2.66446e-09 3 -6.916751254898452e+00 -6.916751254814095e+00 8.43574e-11 3.02480e-08 * ----------------------------------------------------------------------------------------------------- 30 Cl 1 3.232381426244084e+01 3.232381426264259e+01 2.01752e-10 1.61845e-09 2 4.298006444833847e+01 4.298006444895361e+01 6.15138e-10 1.99564e-09 3 4.661300348882324e+00 4.661300348870968e+00 1.13554e-11 3.02364e-09 ----------------------------------------------------------------------------------------------------- 31 Cl 1 3.934348437191106e+01 3.934348437160521e+01 3.05853e-10 8.24990e-10 2 1.806650776626977e+01 1.806650776627702e+01 7.25109e-12 1.71801e-08 * 3 5.731389605741110e+01 5.731389606036919e+01 2.95809e-09 2.50559e-09 ----------------------------------------------------------------------------------------------------- 32 Cl 1 1.390516003935277e+01 1.390516003836617e+01 9.86594e-10 6.29994e-10 2 3.786967600545590e+01 3.786967600465139e+01 8.04512e-10 2.90861e-09 3 3.688952023159008e+01 3.688952023194514e+01 3.55065e-10 1.14866e-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 discontinuities. Maximum error obtained for particle = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 4.81126e-10 max{|F_numer|, 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 = 6.088744163513184 | (Configuration in file "config-Cs.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cs 1 -5.292272430012476e+02 -5.292272430078734e+02 6.62578e-09 2.87390e-08 2 -4.941055473479290e+02 -4.941055473442823e+02 3.64668e-09 4.25395e-08 3 -4.513713818690099e+02 -4.513713818726997e+02 3.68982e-09 6.25243e-08 ----------------------------------------------------------------------------------------------------- 2 Cs 1 2.831294310726584e+02 2.831294310812122e+02 8.55380e-09 1.68793e-07 2 3.555570998407762e+02 3.555570998385419e+02 2.23429e-09 1.40145e-08 3 -9.442528012953100e+02 -9.442528012916550e+02 3.65492e-09 3.03418e-08 ----------------------------------------------------------------------------------------------------- 3 Cs 1 2.041977624809152e+02 2.041977624864316e+02 5.51640e-09 5.97551e-08 2 -8.340476155572720e+02 -8.340476155554137e+02 1.85833e-09 4.30906e-08 3 2.543841675774165e+02 2.543841675753515e+02 2.06501e-09 2.83049e-08 ----------------------------------------------------------------------------------------------------- 4 Cs 1 -6.131030105459515e+02 -6.131030105448488e+02 1.10276e-09 7.51288e-09 2 -4.895559870791589e+02 -4.895559870693403e+02 9.81856e-09 5.79993e-08 3 2.506640327548540e+02 2.506640327477199e+02 7.13405e-09 1.08645e-07 ----------------------------------------------------------------------------------------------------- 5 Cs 1 -2.807485014375667e+02 -2.807485014343058e+02 3.26094e-09 1.03662e-07 2 -6.622071895025808e+02 -6.622071894966731e+02 5.90774e-09 3.57113e-08 3 -3.822757941605133e+02 -3.822757941622453e+02 1.73196e-09 3.09777e-08 ----------------------------------------------------------------------------------------------------- 6 Cs 1 4.838536153196977e+02 4.838536153198884e+02 1.90767e-10 7.40641e-09 2 2.380541233861944e+02 2.380541233829066e+02 3.28777e-09 5.98246e-09 3 -5.141278893779702e+02 -5.141278893870403e+02 9.07016e-09 1.00420e-08 ----------------------------------------------------------------------------------------------------- 7 Cs 1 5.154969537041426e+02 5.154969537070642e+02 2.92164e-09 2.35805e-07 * 2 -3.447193980749765e+02 -3.447193980789137e+02 3.93720e-09 5.27705e-08 3 1.404895766808434e+02 1.404895766804023e+02 4.41190e-10 5.23877e-09 ----------------------------------------------------------------------------------------------------- 8 Cs 1 5.384823287049569e+02 5.384823287008800e+02 4.07692e-09 1.43057e-08 2 -6.575766454573807e+01 -6.575766454956869e+01 3.83062e-09 1.34301e-07 3 -3.188886189753821e+02 -3.188886189729576e+02 2.42454e-09 2.43194e-08 ----------------------------------------------------------------------------------------------------- 9 Cs 1 -4.024008714357392e+02 -4.024008714325610e+02 3.17823e-09 2.85066e-08 2 4.075980192851334e+02 4.075980192879575e+02 2.82409e-09 5.56839e-08 3 -7.968328841131411e+02 -7.968328841069713e+02 6.16978e-09 7.46338e-08 ----------------------------------------------------------------------------------------------------- 10 Cs 1 -1.491436656563467e+02 -1.491436656570227e+02 6.76010e-10 1.73649e-08 2 3.012787267777263e+02 3.012787267775653e+02 1.60981e-10 3.26584e-08 3 -4.021633995041854e+02 -4.021633995060183e+02 1.83292e-09 1.89211e-08 ----------------------------------------------------------------------------------------------------- 11 Cs 1 -3.604132174948037e+01 -3.604132174673367e+01 2.74671e-09 1.69255e-08 2 -1.711605299349036e+02 -1.711605299384379e+02 3.53432e-09 5.59442e-08 3 -9.456454399260892e+02 -9.456454399363000e+02 1.02108e-08 3.89684e-08 ----------------------------------------------------------------------------------------------------- 12 Cs 1 -5.794774393101052e+02 -5.794774393030925e+02 7.01266e-09 4.03065e-09 2 8.029412500179417e+02 8.029412500159126e+02 2.02908e-09 1.58357e-08 3 -2.400890695627786e+02 -2.400890695528755e+02 9.90318e-09 4.50012e-08 ----------------------------------------------------------------------------------------------------- 13 Cs 1 -3.888521799181930e+02 -3.888521799168645e+02 1.32843e-09 2.29978e-08 2 -4.906648677892950e+02 -4.906648677846367e+02 4.65826e-09 2.06711e-08 3 -1.009187871803461e+03 -1.009187871802098e+03 1.36311e-09 8.70684e-08 ----------------------------------------------------------------------------------------------------- 14 Cs 1 5.963446668092872e+02 5.963446668086523e+02 6.34941e-10 1.61973e-08 2 5.231290948494938e+02 5.231290948415779e+02 7.91590e-09 1.12715e-08 3 -5.269921312371138e+02 -5.269921312315998e+02 5.51393e-09 4.92456e-08 ----------------------------------------------------------------------------------------------------- 15 Cs 1 8.837744156732315e+02 8.837744156886037e+02 1.53722e-08 5.19030e-08 2 -3.787910213812199e+02 -3.787910213848189e+02 3.59898e-09 5.65855e-08 3 2.855279784487730e+02 2.855279784466027e+02 2.17022e-09 2.60000e-08 ----------------------------------------------------------------------------------------------------- 16 Cs 1 -3.163939322847332e+02 -3.163939322840170e+02 7.16284e-10 4.30979e-08 2 9.809176511752390e+02 9.809176511703089e+02 4.93014e-09 1.80406e-07 * 3 2.171044459311848e+02 2.171044459342586e+02 3.07378e-09 3.97281e-09 ----------------------------------------------------------------------------------------------------- 17 Cs 1 -5.185173891130898e+02 -5.185173891117180e+02 1.37186e-09 1.66090e-08 2 -3.636910411971682e+02 -3.636910411943384e+02 2.82978e-09 2.98584e-08 3 1.716149220204143e+02 1.716149220268912e+02 6.47694e-09 2.97063e-08 ----------------------------------------------------------------------------------------------------- 18 Cs 1 -4.301006935273766e+02 -4.301006935327116e+02 5.33504e-09 3.87171e-08 2 -7.883692876373700e+02 -7.883692876336165e+02 3.75348e-09 4.01540e-08 3 3.391127909636460e+02 3.391127909568246e+02 6.82144e-09 1.64350e-07 ----------------------------------------------------------------------------------------------------- 19 Cs 1 -1.247734124215876e+02 -1.247734124192985e+02 2.28908e-09 2.58582e-08 2 -3.124118576975374e+02 -3.124118577078943e+02 1.03569e-08 2.94916e-08 3 3.820718304851587e+02 3.820718305081537e+02 2.29950e-08 1.96866e-08 ----------------------------------------------------------------------------------------------------- 20 Cs 1 -6.283352559133870e+02 -6.283352559077059e+02 5.68104e-09 8.13776e-08 2 -4.067883634734297e+02 -4.067883634676690e+02 5.76068e-09 5.20839e-08 3 5.491182232166299e+02 5.491182232207932e+02 4.16333e-09 5.21356e-09 ----------------------------------------------------------------------------------------------------- 21 Cs 1 -3.123079797889131e+02 -3.123079797873305e+02 1.58263e-09 3.07742e-08 2 -5.598058694296681e+02 -5.598058694261841e+02 3.48393e-09 6.39454e-09 3 -3.573774868332561e+02 -3.573774868305416e+02 2.71456e-09 1.59317e-08 ----------------------------------------------------------------------------------------------------- 22 Cs 1 6.668486319717539e+02 6.668486319604725e+02 1.12814e-08 5.13571e-08 2 -1.686742034966230e+02 -1.686742035054016e+02 8.77861e-09 6.49234e-08 3 -2.835192276235748e+02 -2.835192276097009e+02 1.38739e-08 7.92416e-08 ----------------------------------------------------------------------------------------------------- 23 Cs 1 6.214678326788575e+02 6.214678326754139e+02 3.44357e-09 9.38553e-09 2 -4.219945025149706e+02 -4.219945025170636e+02 2.09292e-09 1.52826e-08 3 6.828038457215241e+02 6.828038457345262e+02 1.30021e-08 4.82225e-08 ----------------------------------------------------------------------------------------------------- 24 Cs 1 -3.315923815209514e+02 -3.315923815256871e+02 4.73563e-09 4.72499e-07 * 2 -4.087140312129807e+02 -4.087140312127400e+02 2.40675e-10 1.77349e-08 3 8.195321205009838e+02 8.195321204912109e+02 9.77286e-09 5.06873e-08 ----------------------------------------------------------------------------------------------------- 25 Cs 1 -8.508885509239039e+02 -8.508885509296841e+02 5.78018e-09 9.84630e-09 2 1.153834676033842e+02 1.153834676043196e+02 9.35387e-10 9.42396e-08 3 2.796700403835090e+02 2.796700403811043e+02 2.40470e-09 5.49892e-08 ----------------------------------------------------------------------------------------------------- 26 Cs 1 -7.154543276407009e+01 -7.154543276079669e+01 3.27340e-09 5.46812e-08 2 1.235184697830921e+03 1.235184697845882e+03 1.49610e-08 8.11999e-08 3 4.535460761057044e+02 4.535460761033829e+02 2.32154e-09 1.05991e-07 ----------------------------------------------------------------------------------------------------- 27 Cs 1 1.720478777444038e+02 1.720478777578015e+02 1.33977e-08 7.40877e-08 2 1.795178232143499e+01 1.795178229682404e+01 2.46110e-08 4.25271e-08 3 7.992511614073220e+02 7.992511614067010e+02 6.20958e-10 5.53247e-08 ----------------------------------------------------------------------------------------------------- 28 Cs 1 -4.289798458570531e+02 -4.289798458551038e+02 1.94927e-09 2.69188e-09 2 5.364724837651219e+02 5.364724837665904e+02 1.46849e-09 2.09748e-08 3 2.739504621077643e+02 2.739504621129366e+02 5.17230e-09 1.37956e-08 ----------------------------------------------------------------------------------------------------- 29 Cs 1 3.964700218996607e+02 3.964700218928527e+02 6.80797e-09 4.27518e-08 2 7.671922057407548e+01 7.671922057936467e+01 5.28919e-09 4.72450e-08 3 -3.217454248669015e+02 -3.217454248703606e+02 3.45909e-09 2.61905e-08 ----------------------------------------------------------------------------------------------------- 30 Cs 1 5.539973065400986e+02 5.539973065462990e+02 6.20037e-09 8.55890e-08 2 6.167287195138757e+02 6.167287195395717e+02 2.56960e-08 3.43827e-08 3 1.958334692822641e+02 1.958334692952506e+02 1.29865e-08 1.75779e-08 ----------------------------------------------------------------------------------------------------- 31 Cs 1 1.167334532329689e+03 1.167334532297812e+03 3.18773e-08 4.16733e-08 2 3.478982951809049e+02 3.478982951823458e+02 1.44087e-09 9.25470e-08 3 7.330945990021310e+02 7.330945990139504e+02 1.18195e-08 3.00238e-08 ----------------------------------------------------------------------------------------------------- 32 Cs 1 -9.101626975965638e+01 -9.101626976122380e+01 1.56741e-09 1.50082e-08 2 8.056443457505985e+02 8.056443457395058e+02 1.10928e-08 5.69995e-08 3 6.666996785585634e+02 6.666996785716624e+02 1.30990e-08 2.09104e-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 discontinuities. Maximum error obtained for particle = 27, direction = 2: |F_model - F_numer| error = ----------------------- = 1.37095e-09 max{|F_numer|, 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 = 5.453733444213867 | (Configuration in file "config-F.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 F 1 -4.140336975489863e-02 -4.140336975356997e-02 1.32866e-12 1.40443e-12 2 -8.477997808779576e-02 -8.477997809101734e-02 3.22158e-12 2.40612e-11 3 -1.133920721482681e-02 -1.133920721496820e-02 1.41389e-13 6.04307e-12 ----------------------------------------------------------------------------------------------------- 2 F 1 1.470222517494691e-01 1.470222517483132e-01 1.15596e-12 6.17220e-12 2 8.208226035888354e-02 8.208226035815307e-02 7.30471e-13 7.77514e-12 3 6.124977132439696e-02 6.124977132413927e-02 2.57690e-13 1.25546e-11 ----------------------------------------------------------------------------------------------------- 3 F 1 -8.149847998857457e-02 -8.149847997863111e-02 9.94346e-12 2.81653e-11 2 8.566225880140972e-02 8.566225880254306e-02 1.13334e-12 2.26627e-12 3 -6.404988056494718e-02 -6.404988056532757e-02 3.80390e-13 4.09759e-11 ----------------------------------------------------------------------------------------------------- 4 F 1 5.577813964928779e-02 5.577813964942725e-02 1.39465e-13 1.46670e-11 2 -3.806622721193435e-02 -3.806622721078505e-02 1.14930e-12 4.82005e-12 3 3.425564329805926e-01 3.425564329769062e-01 3.68638e-12 6.67508e-11 ----------------------------------------------------------------------------------------------------- 5 F 1 -2.020530525864500e-01 -2.020530525853400e-01 1.10997e-12 1.33237e-11 2 -3.710241602326622e-02 -3.710241602572276e-02 2.45654e-12 9.45932e-12 3 -1.779038508120618e-01 -1.779038508118516e-01 2.10193e-13 1.26529e-11 ----------------------------------------------------------------------------------------------------- 6 F 1 -2.063304631162295e-02 -2.063304630877637e-02 2.84658e-12 5.87980e-12 2 1.379248874689412e-01 1.379248874665685e-01 2.37271e-12 8.29207e-11 * 3 -4.542063110997529e-03 -4.542063110651345e-03 3.46184e-13 2.82556e-12 ----------------------------------------------------------------------------------------------------- 7 F 1 1.338771120110243e-01 1.338771120095879e-01 1.43638e-12 2.42328e-11 2 -1.920768296767749e-01 -1.920768296766057e-01 1.69226e-13 1.21313e-10 * 3 2.601760471933812e-01 2.601760471744111e-01 1.89700e-11 1.42187e-10 * ----------------------------------------------------------------------------------------------------- 8 F 1 -2.185941874226131e-01 -2.185941874254737e-01 2.86063e-12 8.25948e-12 2 2.182285666564708e-01 2.182285666543785e-01 2.09230e-12 7.30313e-12 3 -1.438582493453644e-01 -1.438582493424115e-01 2.95292e-12 4.10486e-12 ----------------------------------------------------------------------------------------------------- 9 F 1 -1.780246897036684e-01 -1.780246897055909e-01 1.92246e-12 1.59175e-11 2 -2.327156848922348e-03 -2.327156849500415e-03 5.78067e-13 1.11433e-11 3 -2.622446630341722e-01 -2.622446630250276e-01 9.14457e-12 3.89806e-11 ----------------------------------------------------------------------------------------------------- 10 F 1 1.100482997906224e-01 1.100482997920211e-01 1.39870e-12 1.06060e-11 2 1.319588122658852e-01 1.319588122670928e-01 1.20762e-12 2.76176e-12 3 -6.749612294269910e-02 -6.749612294218350e-02 5.15601e-13 5.15972e-12 ----------------------------------------------------------------------------------------------------- 11 F 1 4.239081125201170e-01 4.239081125158433e-01 4.27364e-12 2.48471e-11 2 -2.773562085791487e-01 -2.773562085666227e-01 1.25259e-11 2.35953e-11 3 3.671311213034031e-01 3.671311212962402e-01 7.16294e-12 2.09132e-11 ----------------------------------------------------------------------------------------------------- 12 F 1 -7.104040785878456e-02 -7.104040785805767e-02 7.26891e-13 1.12242e-11 2 1.336441923812091e-01 1.336441923872848e-01 6.07575e-12 1.04625e-11 3 -1.368543412326050e-02 -1.368543412589134e-02 2.63085e-12 2.53295e-12 ----------------------------------------------------------------------------------------------------- 13 F 1 -8.275104805584742e-02 -8.275104806072452e-02 4.87710e-12 2.70649e-11 2 -8.257291872867625e-02 -8.257291872838962e-02 2.86632e-13 1.52259e-11 3 6.024222510096784e-02 6.024222510126448e-02 2.96638e-13 7.12289e-12 ----------------------------------------------------------------------------------------------------- 14 F 1 -4.829225701017917e-02 -4.829225700392924e-02 6.24993e-12 1.17880e-11 2 6.509539228020880e-02 6.509539228062537e-02 4.16570e-13 2.79535e-12 3 -2.168902403596257e-02 -2.168902403350120e-02 2.46137e-12 2.96908e-12 ----------------------------------------------------------------------------------------------------- 15 F 1 1.258686280206211e-01 1.258686280201350e-01 4.86139e-13 3.07557e-12 2 -1.385079846404886e-01 -1.385079846431775e-01 2.68888e-12 5.43751e-12 3 1.242197420649978e-01 1.242197420652116e-01 2.13704e-13 7.32030e-11 ----------------------------------------------------------------------------------------------------- 16 F 1 -7.057749616009451e-02 -7.057749615896670e-02 1.12781e-12 1.81639e-11 2 1.021550015193546e-01 1.021550015206179e-01 1.26327e-12 2.39786e-11 3 -1.885533607553952e-01 -1.885533607572291e-01 1.83392e-12 1.80064e-10 * ----------------------------------------------------------------------------------------------------- 17 F 1 3.591508741774523e-02 3.591508741836084e-02 6.15605e-13 1.00018e-11 2 4.605852022202085e-02 4.605852022210862e-02 8.77701e-14 1.87474e-10 * 3 -4.469291937510060e-02 -4.469291937193742e-02 3.16318e-12 1.08108e-11 ----------------------------------------------------------------------------------------------------- 18 F 1 -9.046733205931182e-02 -9.046733205352622e-02 5.78559e-12 6.92164e-12 2 -6.243727697026548e-02 -6.243727697334602e-02 3.08054e-12 1.73294e-11 3 -3.197245298429080e-01 -3.197245298483537e-01 5.44570e-12 9.96331e-12 ----------------------------------------------------------------------------------------------------- 19 F 1 -1.262158360147112e-01 -1.262158360115058e-01 3.20535e-12 1.27945e-10 * 2 -1.948536421084386e-01 -1.948536420989627e-01 9.47589e-12 1.17052e-11 3 2.915441449242301e-02 2.915441449340459e-02 9.81576e-13 2.12187e-11 ----------------------------------------------------------------------------------------------------- 20 F 1 -3.099690529702965e-02 -3.099690530726903e-02 1.02394e-11 3.80342e-11 2 1.372412944713539e-01 1.372412944678080e-01 3.54591e-12 2.41435e-11 3 5.942659461158643e-02 5.942659461264351e-02 1.05708e-12 1.67969e-11 ----------------------------------------------------------------------------------------------------- 21 F 1 1.009768907521414e-01 1.009768907478245e-01 4.31691e-12 9.88055e-12 2 6.865723821189096e-02 6.865723820226942e-02 9.62154e-12 1.93517e-11 3 -3.392363373594811e-02 -3.392363373485190e-02 1.09621e-12 2.17610e-11 ----------------------------------------------------------------------------------------------------- 22 F 1 1.626143176294054e-01 1.626143176371475e-01 7.74208e-12 2.01554e-11 2 -3.859834679415964e-02 -3.859834679355487e-02 6.04773e-13 6.66464e-12 3 1.184015261715464e-01 1.184015261730773e-01 1.53090e-12 2.37665e-11 ----------------------------------------------------------------------------------------------------- 23 F 1 -5.251630566222396e-02 -5.251630566075177e-02 1.47220e-12 2.04105e-11 2 6.756407117915048e-02 6.756407118466785e-02 5.51738e-12 4.42137e-12 3 -3.778072133910917e-02 -3.778072134212782e-02 3.01865e-12 1.03384e-11 ----------------------------------------------------------------------------------------------------- 24 F 1 2.000779324134136e-01 2.000779324108943e-01 2.51932e-12 1.85786e-11 2 1.329260732792799e-01 1.329260732773459e-01 1.93398e-12 3.51255e-11 3 7.804000242813079e-03 7.804000245326744e-03 2.51367e-12 7.80930e-11 * ----------------------------------------------------------------------------------------------------- 25 F 1 -7.455326399958674e-02 -7.455326400112400e-02 1.53726e-12 7.43855e-12 2 -2.271414247048728e-01 -2.271414247040345e-01 8.38274e-13 2.41064e-11 3 -1.914640509588113e-01 -1.914640509561603e-01 2.65107e-12 1.86114e-11 ----------------------------------------------------------------------------------------------------- 26 F 1 -6.918055565460897e-02 -6.918055565999241e-02 5.38344e-12 4.52074e-12 2 3.650314515448461e-02 3.650314515952508e-02 5.04047e-12 1.29776e-11 3 -1.306054763132390e-01 -1.306054763121414e-01 1.09762e-12 2.34869e-11 ----------------------------------------------------------------------------------------------------- 27 F 1 8.314859797670222e-02 8.314859796870230e-02 7.99992e-12 2.61042e-11 2 -2.276095938624555e-01 -2.276095938685614e-01 6.10589e-12 2.70758e-11 3 1.979791115363521e-01 1.979791115335897e-01 2.76246e-12 2.45610e-11 ----------------------------------------------------------------------------------------------------- 28 F 1 -3.998143049881518e-02 -3.998143049717598e-02 1.63920e-12 4.91753e-11 2 5.355345497325021e-02 5.355345497173671e-02 1.51350e-12 2.63106e-11 3 7.785731669730656e-02 7.785731669667779e-02 6.28761e-13 9.54416e-12 ----------------------------------------------------------------------------------------------------- 29 F 1 -2.578556576132668e-01 -2.578556576099649e-01 3.30191e-12 4.40409e-11 2 1.405837759387570e-01 1.405837759412359e-01 2.47888e-12 2.41476e-11 3 -3.209948845915375e-02 -3.209948846266620e-02 3.51245e-12 9.79620e-12 ----------------------------------------------------------------------------------------------------- 30 F 1 8.160512760445374e-02 8.160512760522445e-02 7.70717e-13 2.85353e-11 2 8.085679887308583e-02 8.085679887329693e-02 2.11095e-13 1.21032e-11 3 -1.463235664891802e-01 -1.463235664918993e-01 2.71916e-12 4.58453e-12 ----------------------------------------------------------------------------------------------------- 31 F 1 1.632890210635329e-01 1.632890210595520e-01 3.98090e-12 2.25215e-11 2 -2.872963098505683e-01 -2.872963098456826e-01 4.88576e-12 4.41108e-12 3 1.216295139146766e-01 1.216295139147594e-01 8.28226e-14 1.01968e-10 * ----------------------------------------------------------------------------------------------------- 32 F 1 -6.749419694624860e-02 -6.749419694838316e-02 2.13456e-12 1.11313e-11 2 1.700305700521306e-01 1.700305700485260e-01 3.60453e-12 1.77191e-11 3 6.414842481869354e-02 6.414842481889928e-02 2.05738e-13 2.64815e-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 discontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 3.30336e-10 max{|F_numer|, 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 = 7.3202314376831055 | (Configuration in file "config-I.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 I 1 -9.598726703663138e+01 -9.598726703589574e+01 7.35639e-10 1.54783e-09 2 -7.187455246996024e+01 -7.187455246887762e+01 1.08261e-09 7.57524e-10 3 -9.574180562549878e+01 -9.574180562503248e+01 4.66301e-10 3.27103e-09 ----------------------------------------------------------------------------------------------------- 2 I 1 2.929270831468744e+01 2.929270831458976e+01 9.76748e-11 1.18220e-08 2 -1.609397806668074e+01 -1.609397806665846e+01 2.22791e-11 2.70826e-09 3 -1.489551356458000e+02 -1.489551356459297e+02 1.29688e-10 5.84706e-08 * ----------------------------------------------------------------------------------------------------- 3 I 1 4.636039359768474e+01 4.636039359764781e+01 3.69269e-11 4.52266e-09 2 -1.140179445190428e+02 -1.140179445187234e+02 3.19403e-10 4.10203e-09 3 3.997594552341119e+01 3.997594552311133e+01 2.99863e-10 5.16060e-10 ----------------------------------------------------------------------------------------------------- 4 I 1 -1.370275937349809e+02 -1.370275937349939e+02 1.29603e-11 1.35032e-09 2 -2.949868682162048e+01 -2.949868682129116e+01 3.29315e-10 3.12669e-09 3 3.504750685685919e+01 3.504750685757319e+01 7.13996e-10 2.21302e-09 ----------------------------------------------------------------------------------------------------- 5 I 1 -2.941715686907644e+01 -2.941715686930966e+01 2.33214e-10 1.09137e-09 2 -9.561408850336018e+01 -9.561408850213543e+01 1.22475e-09 1.91051e-10 3 -1.120023223951203e+02 -1.120023223945109e+02 6.09461e-10 1.70034e-09 ----------------------------------------------------------------------------------------------------- 6 I 1 1.155143728401446e+02 1.155143728378969e+02 2.24766e-09 5.32404e-09 2 1.991255746540090e+01 1.991255746499555e+01 4.05347e-10 3.88766e-09 3 -1.208568128398451e+02 -1.208568128393646e+02 4.80441e-10 3.09757e-09 ----------------------------------------------------------------------------------------------------- 7 I 1 9.641592536816474e+01 9.641592536819834e+01 3.36087e-11 3.51301e-09 2 -1.358331840578976e+02 -1.358331840576435e+02 2.54175e-10 5.10514e-09 3 2.637222417585815e+01 2.637222417491041e+01 9.47743e-10 1.08926e-09 ----------------------------------------------------------------------------------------------------- 8 I 1 -4.243041589008802e+01 -4.243041588996249e+01 1.25532e-10 1.40698e-09 2 1.791502386363542e+01 1.791502386432534e+01 6.89926e-10 4.97073e-09 3 3.587938588168902e+01 3.587938588144149e+01 2.47532e-10 5.96575e-09 ----------------------------------------------------------------------------------------------------- 9 I 1 -9.735134029433009e+01 -9.735134029181609e+01 2.51400e-09 4.19477e-09 2 2.820882638983532e+01 2.820882639004967e+01 2.14353e-10 1.37169e-09 3 -1.289500352046044e+02 -1.289500352044502e+02 1.54273e-10 5.97393e-09 ----------------------------------------------------------------------------------------------------- 10 I 1 -1.145098219813087e+01 -1.145098219928889e+01 1.15802e-09 2.75076e-09 2 7.066314074847891e+01 7.066314074781081e+01 6.68095e-10 2.90477e-09 3 -6.145448284603835e+01 -6.145448284538972e+01 6.48626e-10 3.82279e-09 ----------------------------------------------------------------------------------------------------- 11 I 1 2.716887073435089e+01 2.716887073466441e+01 3.13520e-10 2.32772e-09 2 3.959318069253280e+01 3.959318069150017e+01 1.03262e-09 3.81530e-09 3 2.032539262378760e+01 2.032539262383657e+01 4.89706e-11 5.61279e-10 ----------------------------------------------------------------------------------------------------- 12 I 1 -7.263906799182963e+01 -7.263906799250626e+01 6.76621e-10 3.94105e-09 2 1.197528600914275e+02 1.197528600876201e+02 3.80736e-09 2.60368e-09 3 -2.248468611855578e+01 -2.248468611842273e+01 1.33049e-10 4.40047e-09 ----------------------------------------------------------------------------------------------------- 13 I 1 -1.858626635965784e+01 -1.858626636076915e+01 1.11131e-09 4.55229e-09 2 -8.359803375868957e+00 -8.359803375470145e+00 3.98812e-10 4.97108e-09 3 -1.253521668154608e+02 -1.253521668145430e+02 9.17836e-10 5.27378e-09 ----------------------------------------------------------------------------------------------------- 14 I 1 6.535046716985286e+01 6.535046716976105e+01 9.18163e-11 2.96424e-09 2 7.199586865018908e+01 7.199586864929968e+01 8.89401e-10 4.38624e-09 3 -5.390990425487644e+01 -5.390990425424143e+01 6.35005e-10 2.15525e-09 ----------------------------------------------------------------------------------------------------- 15 I 1 1.135950615261822e+02 1.135950615243790e+02 1.80314e-09 7.52158e-09 2 2.964674503454456e+01 2.964674503409154e+01 4.53014e-10 4.24431e-09 3 1.624958836470403e+01 1.624958836452072e+01 1.83313e-10 2.29937e-09 ----------------------------------------------------------------------------------------------------- 16 I 1 -2.685345853665222e+01 -2.685345853691416e+01 2.61945e-10 2.99997e-09 2 1.039333870918957e+02 1.039333870946350e+02 2.73927e-09 2.64392e-09 3 -1.470868374555332e+01 -1.470868374468249e+01 8.70831e-10 4.00007e-09 ----------------------------------------------------------------------------------------------------- 17 I 1 -6.919616270132914e+01 -6.919616270080658e+01 5.22562e-10 1.05784e-09 2 -5.144187752432494e+01 -5.144187752419001e+01 1.34925e-10 1.16675e-09 3 2.657843729355952e+01 2.657843729478891e+01 1.22938e-09 3.11412e-09 ----------------------------------------------------------------------------------------------------- 18 I 1 -2.159811523801974e+01 -2.159811523783043e+01 1.89306e-10 1.87495e-09 2 -2.881748883178440e+01 -2.881748883156100e+01 2.23391e-10 1.88879e-09 3 2.173776555902890e+01 2.173776555859080e+01 4.38099e-10 1.31555e-09 ----------------------------------------------------------------------------------------------------- 19 I 1 -4.048687629158385e+01 -4.048687629137316e+01 2.10697e-10 2.30762e-09 2 -6.580145044577453e+01 -6.580145044701653e+01 1.24200e-09 3.34879e-09 3 7.483776595486529e+01 7.483776595491966e+01 5.43707e-11 2.32455e-09 ----------------------------------------------------------------------------------------------------- 20 I 1 -6.005707054586080e+01 -6.005707054856240e+01 2.70160e-09 4.38903e-09 2 -1.396232802044825e+01 -1.396232801990897e+01 5.39272e-10 4.28143e-10 3 5.046412002449326e+01 5.046412002499704e+01 5.03782e-10 5.52646e-10 ----------------------------------------------------------------------------------------------------- 21 I 1 1.483072045712483e+00 1.483072046528850e+00 8.16367e-10 3.70345e-09 2 -9.022005199493388e+01 -9.022005199513376e+01 1.99876e-10 1.94092e-09 3 -2.323171741195770e+01 -2.323171741225030e+01 2.92609e-10 2.56972e-09 ----------------------------------------------------------------------------------------------------- 22 I 1 9.369198072037260e+01 9.369198072052446e+01 1.51857e-10 3.42260e-09 2 2.595264574685189e+00 2.595264573839010e+00 8.46179e-10 6.08845e-10 3 4.238573295288724e+01 4.238573295413480e+01 1.24756e-09 5.65323e-09 ----------------------------------------------------------------------------------------------------- 23 I 1 6.308115295547266e+01 6.308115295543395e+01 3.87104e-11 1.73431e-09 2 -3.936228782299253e+01 -3.936228782287470e+01 1.17836e-10 3.11935e-09 3 6.371101185213857e+01 6.371101185165536e+01 4.83205e-10 2.20940e-09 ----------------------------------------------------------------------------------------------------- 24 I 1 6.007014353800466e+01 6.007014354037636e+01 2.37170e-09 1.94504e-09 2 -6.392567427161492e+01 -6.392567427240376e+01 7.88845e-10 1.61079e-09 3 1.021952508710702e+02 1.021952508707129e+02 3.57261e-10 1.15747e-09 ----------------------------------------------------------------------------------------------------- 25 I 1 -9.605211001570805e+01 -9.605211001477807e+01 9.29987e-10 5.93261e-09 2 -2.936544178663205e+01 -2.936544178660789e+01 2.41656e-11 8.03035e-09 3 5.579895956913820e+01 5.579895957050083e+01 1.36263e-09 5.38518e-09 ----------------------------------------------------------------------------------------------------- 26 I 1 2.556727034764803e+01 2.556727034953280e+01 1.88477e-09 9.86264e-09 2 9.780569981370947e+01 9.780569981515241e+01 1.44294e-09 2.63128e-09 3 -2.222202203773548e+00 -2.222202203744732e+00 2.88161e-11 6.69617e-09 ----------------------------------------------------------------------------------------------------- 27 I 1 -6.387395262649422e+01 -6.387395262658743e+01 9.32161e-11 9.68832e-10 2 5.121885120316655e+01 5.121885120401977e+01 8.53220e-10 2.17229e-09 3 1.070942223416895e+02 1.070942223418714e+02 1.81856e-10 2.83262e-09 ----------------------------------------------------------------------------------------------------- 28 I 1 -5.725017285030699e+01 -5.725017284948773e+01 8.19263e-10 1.63855e-09 2 4.497638634306453e+01 4.497638634293809e+01 1.26441e-10 2.28082e-08 * 3 7.710209951993613e+01 7.710209951974092e+01 1.95215e-10 5.97865e-09 ----------------------------------------------------------------------------------------------------- 29 I 1 3.386097356562757e+01 3.386097356555226e+01 7.53175e-11 6.62091e-09 2 2.248001432752830e+01 2.248001432798567e+01 4.57366e-10 9.86975e-09 3 -2.556464811584937e+01 -2.556464811658553e+01 7.36161e-10 1.59912e-09 ----------------------------------------------------------------------------------------------------- 30 I 1 9.852168410264090e+01 9.852168410177819e+01 8.62713e-10 2.06580e-09 2 6.881970865690532e+01 6.881970865458297e+01 2.32235e-09 2.60455e-09 3 2.545413190222791e+01 2.545413190410043e+01 1.87253e-09 4.45091e-09 ----------------------------------------------------------------------------------------------------- 31 I 1 8.217857743917757e+01 8.217857744042578e+01 1.24821e-09 4.46188e-09 2 -1.518574019489713e+01 -1.518574019500136e+01 1.04238e-10 3.10322e-09 3 4.948787702914630e+01 4.948787703034707e+01 1.20077e-09 2.03218e-09 ----------------------------------------------------------------------------------------------------- 32 I 1 -1.189464508504374e+01 -1.189464508515626e+01 1.12525e-10 2.45256e-09 2 7.985706376083408e+01 7.985706376013916e+01 6.94925e-10 1.56864e-09 3 6.473718492644363e+01 6.473718492676555e+01 3.21918e-10 4.52270e-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 discontinuities. Maximum error obtained for particle = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 5.50457e-10 max{|F_numer|, 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 = 6.462898254394531 | (Configuration in file "config-K.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 K 1 -2.024374154324889e-01 -2.024374154380634e-01 5.57457e-12 8.66451e-12 2 -2.526407286259502e-01 -2.526407286241593e-01 1.79085e-12 2.64871e-12 3 -3.270370482367004e-02 -3.270370482478742e-02 1.11738e-12 1.82564e-11 ----------------------------------------------------------------------------------------------------- 2 K 1 3.759600975389691e-01 3.759600975381341e-01 8.34999e-13 1.64866e-11 2 3.062355354749473e-01 3.062355354747684e-01 1.78857e-13 2.62844e-11 3 5.324712021507351e-02 5.324712021799865e-02 2.92514e-12 1.17696e-11 ----------------------------------------------------------------------------------------------------- 3 K 1 -1.692815241764167e-01 -1.692815241712948e-01 5.12188e-12 1.25275e-11 2 -1.939654890414360e-01 -1.939654890421739e-01 7.37882e-13 1.16489e-11 3 -2.209117675299407e-01 -2.209117675329810e-01 3.04026e-12 3.34136e-11 ----------------------------------------------------------------------------------------------------- 4 K 1 9.328297856032544e-02 9.328297856249425e-02 2.16881e-12 2.50229e-12 2 -9.763471539301230e-02 -9.763471539980405e-02 6.79175e-12 5.25924e-12 3 2.143045585685541e-01 2.143045585912348e-01 2.26807e-11 7.56943e-11 ----------------------------------------------------------------------------------------------------- 5 K 1 1.204408043761703e-01 1.204408043722962e-01 3.87403e-12 1.83733e-11 2 4.438207366857716e-02 4.438207366390672e-02 4.67044e-12 5.24253e-12 3 2.238280270255441e-02 2.238280272505327e-02 2.24989e-11 4.36191e-12 ----------------------------------------------------------------------------------------------------- 6 K 1 -1.180584409525978e-01 -1.180584409509490e-01 1.64879e-12 3.98696e-12 2 -1.416770336545063e-01 -1.416770336530700e-01 1.43635e-12 1.49567e-11 3 1.153914421669405e-01 1.153914421631574e-01 3.78306e-12 5.82176e-12 ----------------------------------------------------------------------------------------------------- 7 K 1 -8.038618346551468e-02 -8.038618345727858e-02 8.23611e-12 9.66535e-12 2 5.919344300593624e-02 5.919344299957210e-02 6.36415e-12 1.45250e-11 3 -1.644990874369961e-01 -1.644990874424205e-01 5.42438e-12 1.63267e-11 ----------------------------------------------------------------------------------------------------- 8 K 1 3.505614864350493e-01 3.505614864227379e-01 1.23113e-11 4.50050e-11 2 4.052097030130094e-01 4.052097029978916e-01 1.51179e-11 4.72379e-11 3 -3.197954565285275e-01 -3.197954565226675e-01 5.85998e-12 2.12093e-10 * ----------------------------------------------------------------------------------------------------- 9 K 1 -1.550455085186917e-01 -1.550455085204507e-01 1.75904e-12 2.73086e-11 2 7.898878819605008e-02 7.898878819827962e-02 2.22954e-12 1.26094e-11 3 -1.692205078154724e-01 -1.692205078196266e-01 4.15420e-12 6.73409e-12 ----------------------------------------------------------------------------------------------------- 10 K 1 -7.032513164099718e-02 -7.032513164047693e-02 5.20251e-13 2.34428e-11 2 1.506833008530505e-01 1.506833008503062e-01 2.74430e-12 1.56952e-11 3 -7.082625095858722e-02 -7.082625095889371e-02 3.06491e-13 1.16322e-11 ----------------------------------------------------------------------------------------------------- 11 K 1 2.892850428196223e-01 2.892850428080807e-01 1.15416e-11 2.52064e-11 2 -3.908325289076350e-01 -3.908325288983052e-01 9.32981e-12 1.39897e-11 3 3.167673039943815e-01 3.167673039905579e-01 3.82361e-12 9.01207e-12 ----------------------------------------------------------------------------------------------------- 12 K 1 -6.888437921270113e-02 -6.888437921040548e-02 2.29565e-12 9.82442e-12 2 1.058036295596086e-01 1.058036295537459e-01 5.86271e-12 1.85562e-11 3 -1.463672896381007e-01 -1.463672896350250e-01 3.07571e-12 5.37988e-11 ----------------------------------------------------------------------------------------------------- 13 K 1 -2.709809956386273e-01 -2.709809956290245e-01 9.60276e-12 1.40375e-11 2 -5.274479970155942e-01 -5.274479970304399e-01 1.48457e-11 6.40679e-11 3 -1.589826678379103e-01 -1.589826678412918e-01 3.38152e-12 1.15329e-11 ----------------------------------------------------------------------------------------------------- 14 K 1 1.803060252728504e-01 1.803060252729618e-01 1.11383e-13 2.00152e-11 2 1.857720995007434e-01 1.857720995001892e-01 5.54196e-13 1.08544e-11 3 -1.639423102303701e-01 -1.639423102284180e-01 1.95213e-12 1.71831e-11 ----------------------------------------------------------------------------------------------------- 15 K 1 6.071881553656990e-02 6.071881553618649e-02 3.83409e-13 1.34822e-11 2 -2.437820325062506e-01 -2.437820325016557e-01 4.59482e-12 2.93242e-11 3 2.338463581970369e-01 2.338463581849826e-01 1.20544e-11 3.33901e-11 ----------------------------------------------------------------------------------------------------- 16 K 1 -2.026825328588713e-01 -2.026825328588562e-01 1.50713e-14 2.07297e-11 2 3.172034771775239e-01 3.172034771823674e-01 4.84351e-12 1.70435e-11 3 3.941637062394135e-01 3.941637062335651e-01 5.84843e-12 5.85775e-11 ----------------------------------------------------------------------------------------------------- 17 K 1 -2.764446345141868e-01 -2.764446345124138e-01 1.77303e-12 6.12813e-11 2 -1.222999898953830e-01 -1.222999898935416e-01 1.84142e-12 7.90788e-12 3 -5.538078792040825e-02 -5.538078791731282e-02 3.09543e-12 2.62050e-11 ----------------------------------------------------------------------------------------------------- 18 K 1 9.455321514983263e-02 9.455321514973693e-02 9.57012e-14 9.39174e-11 2 5.812980408002459e-01 5.812980408008136e-01 5.67657e-13 3.48112e-11 3 -2.300062083035267e-01 -2.300062082996959e-01 3.83082e-12 9.52499e-12 ----------------------------------------------------------------------------------------------------- 19 K 1 1.795253265851242e-01 1.795253265816596e-01 3.46459e-12 4.45477e-11 2 -3.062503482692709e-01 -3.062503482672416e-01 2.02932e-12 4.46683e-11 3 2.379052270111406e-01 2.379052270135181e-01 2.37749e-12 1.59715e-10 * ----------------------------------------------------------------------------------------------------- 20 K 1 -3.562768248214490e-01 -3.562768248227380e-01 1.28902e-12 4.08885e-11 2 1.462354869568052e-01 1.462354869540372e-01 2.76801e-12 2.08387e-11 3 1.515709219979645e-01 1.515709220101780e-01 1.22135e-11 3.66923e-11 ----------------------------------------------------------------------------------------------------- 21 K 1 1.330338799203368e-01 1.330338799197792e-01 5.57637e-13 1.56846e-11 2 -1.172366361665303e-01 -1.172366361614408e-01 5.08948e-12 4.95311e-11 3 1.972467936881723e-01 1.972467936849291e-01 3.24324e-12 1.12265e-10 ----------------------------------------------------------------------------------------------------- 22 K 1 8.073739550382164e-02 8.073739550355664e-02 2.64996e-13 3.75601e-12 2 1.254633572680442e-01 1.254633573069409e-01 3.88967e-11 8.81137e-12 3 -2.128450151156057e-01 -2.128450151119989e-01 3.60673e-12 2.52685e-11 ----------------------------------------------------------------------------------------------------- 23 K 1 6.154937147303401e-02 6.154937146858003e-02 4.45399e-12 5.68020e-11 2 -1.246987199295054e-01 -1.246987199253383e-01 4.16712e-12 3.19706e-11 3 -4.403389375517627e-02 -4.403389375589309e-02 7.16822e-13 9.36613e-12 ----------------------------------------------------------------------------------------------------- 24 K 1 -3.058522867515483e-01 -3.058522867464467e-01 5.10164e-12 6.17317e-12 2 1.520979872378804e-01 1.520979872272339e-01 1.06465e-11 1.55859e-11 3 -2.331476259362521e-02 -2.331476258923420e-02 4.39100e-12 3.85232e-11 ----------------------------------------------------------------------------------------------------- 25 K 1 6.302218918552219e-02 6.302218919076082e-02 5.23863e-12 2.19288e-11 2 -1.597706909243677e-01 -1.597706909337538e-01 9.38605e-12 3.97312e-11 3 1.355326993261417e-02 1.355326993457457e-02 1.96039e-12 9.65586e-12 ----------------------------------------------------------------------------------------------------- 26 K 1 3.066308297390771e-01 3.066308297402025e-01 1.12538e-12 4.59189e-11 2 3.150318273399976e-02 3.150318273329178e-02 7.07982e-13 4.51064e-12 3 -1.376495288173752e-01 -1.376495288008460e-01 1.65292e-11 2.63356e-11 ----------------------------------------------------------------------------------------------------- 27 K 1 2.338608067742643e-01 2.338608067722310e-01 2.03323e-12 1.39634e-11 2 9.956388908379052e-02 9.956388908859154e-02 4.80102e-12 2.40621e-12 3 5.722337385024073e-02 5.722337385054126e-02 3.00523e-13 2.04231e-11 ----------------------------------------------------------------------------------------------------- 28 K 1 -1.549573761174300e-01 -1.549573761133794e-01 4.05059e-12 4.71367e-11 2 5.597654231269752e-02 5.597654231742621e-02 4.72869e-12 1.11194e-11 3 1.554545588173858e-01 1.554545588137273e-01 3.65846e-12 4.13447e-11 ----------------------------------------------------------------------------------------------------- 29 K 1 -3.326988650554875e-02 -3.326988650085484e-02 4.69392e-12 2.71895e-11 2 -5.993405668487736e-02 -5.993405668310164e-02 1.77572e-12 1.54064e-10 * 3 1.224175387098025e-01 1.224175387064828e-01 3.31968e-12 1.16343e-11 ----------------------------------------------------------------------------------------------------- 30 K 1 -5.517025924865563e-02 -5.517025923621058e-02 1.24451e-11 1.99248e-11 2 -7.195902950437595e-02 -7.195902950797441e-02 3.59845e-12 2.61294e-11 3 4.376901911619668e-02 4.376901911511975e-02 1.07694e-12 4.24744e-11 ----------------------------------------------------------------------------------------------------- 31 K 1 -1.965475448930066e-02 -1.965475448752430e-02 1.77636e-12 1.65750e-11 2 1.550127125655372e-01 1.550127125642313e-01 1.30584e-12 1.37743e-11 3 -3.066266214052178e-02 -3.066266212678445e-02 1.37373e-11 1.22255e-10 * ----------------------------------------------------------------------------------------------------- 32 K 1 -8.376013052554385e-02 -8.376013052569961e-02 1.55764e-13 3.25230e-12 2 -1.904932528897518e-01 -1.904932528944787e-01 4.72691e-12 2.06191e-11 3 -1.481020937616574e-01 -1.481020937548982e-01 6.75926e-12 3.49280e-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 discontinuities. Maximum error obtained for particle = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 1.00519e-09 max{|F_numer|, 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 = 4.85992431640625 | (Configuration in file "config-Li.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 -1.430869762276949e-01 -1.430869762224635e-01 5.23140e-12 6.62058e-10 * 2 1.073761943949681e-01 1.073761943897570e-01 5.21105e-12 3.84956e-10 * 3 -2.407609076975469e-01 -2.407609077004334e-01 2.88655e-12 4.46766e-11 ----------------------------------------------------------------------------------------------------- 2 Li 1 -3.365066692255981e-01 -3.365066692206062e-01 4.99190e-12 1.90524e-11 2 6.040498241108530e-01 6.040498241672062e-01 5.63533e-11 4.94143e-11 3 -3.228871700301060e-01 -3.228871700406020e-01 1.04960e-11 5.36217e-11 ----------------------------------------------------------------------------------------------------- 3 Li 1 4.717840970475597e-01 4.717840970507913e-01 3.23164e-12 2.21502e-11 2 -2.363119019733315e-01 -2.363119019702255e-01 3.10599e-12 2.19648e-11 3 6.691772607430636e-01 6.691772607390675e-01 3.99614e-12 2.59927e-11 ----------------------------------------------------------------------------------------------------- 4 Li 1 -1.072149142443149e-01 -1.072149142450254e-01 7.10543e-13 1.07184e-11 2 7.315629756423964e-01 7.315629756413409e-01 1.05549e-12 2.88005e-10 3 -4.900685264458582e-01 -4.900685264367326e-01 9.12564e-12 1.50522e-11 ----------------------------------------------------------------------------------------------------- 5 Li 1 2.638163556456830e-01 2.638163556440956e-01 1.58745e-12 6.99146e-12 2 -2.943588847529787e-01 -2.943588847458949e-01 7.08383e-12 2.34412e-12 3 -1.589118479649909e-02 -1.589118479381224e-02 2.68685e-12 1.53569e-11 ----------------------------------------------------------------------------------------------------- 6 Li 1 3.031746470512021e-01 3.031746470495278e-01 1.67427e-12 3.58158e-11 2 -1.175368910552355e-01 -1.175368910472332e-01 8.00238e-12 2.29067e-12 3 -3.570996048642914e-01 -3.570996048552859e-01 9.00552e-12 5.21834e-11 ----------------------------------------------------------------------------------------------------- 7 Li 1 1.526597855289917e-01 1.526597855211067e-01 7.88500e-12 3.24021e-11 2 -1.662671299958869e-01 -1.662671299916930e-01 4.19387e-12 1.36373e-10 3 1.592968085605863e-01 1.592968085685065e-01 7.92019e-12 6.95996e-11 ----------------------------------------------------------------------------------------------------- 8 Li 1 -1.547610353729185e-01 -1.547610353922631e-01 1.93446e-11 1.03624e-11 2 8.390290949219191e-01 8.390290949177002e-01 4.21896e-12 5.52534e-11 3 5.464094576412096e-01 5.464094576321012e-01 9.10838e-12 6.92586e-11 ----------------------------------------------------------------------------------------------------- 9 Li 1 -1.115241947754010e-01 -1.115241947773213e-01 1.92027e-12 3.68432e-11 2 -4.560653412492595e-01 -4.560653412489148e-01 3.44669e-13 1.47959e-10 3 -1.280531938806453e-01 -1.280531938828880e-01 2.24268e-12 2.62027e-11 ----------------------------------------------------------------------------------------------------- 10 Li 1 1.482569065667236e-01 1.482569065629891e-01 3.73446e-12 1.88275e-11 2 1.405790560413328e-01 1.405790560428234e-01 1.49053e-12 1.20220e-10 3 -2.996530135832881e-01 -2.996530135786765e-01 4.61159e-12 5.69653e-11 ----------------------------------------------------------------------------------------------------- 11 Li 1 3.485001757072346e-01 3.485001757213913e-01 1.41567e-11 1.84972e-10 2 -6.353937246506910e-01 -6.353937246925609e-01 4.18700e-11 1.28033e-10 3 -2.349046637037720e-01 -2.349046637040134e-01 2.41335e-13 1.81218e-11 ----------------------------------------------------------------------------------------------------- 12 Li 1 -5.033077501352655e-01 -5.033077501326189e-01 2.64666e-12 2.03587e-10 2 4.145451631617796e-01 4.145451631540139e-01 7.76579e-12 7.60596e-11 3 3.399035496249997e-02 3.399035495425867e-02 8.24130e-12 1.07967e-11 ----------------------------------------------------------------------------------------------------- 13 Li 1 -6.369940655310934e-01 -6.369940655619228e-01 3.08295e-11 4.05738e-11 2 -3.809955703392900e-01 -3.809955703638131e-01 2.45231e-11 8.41503e-11 3 -2.043152497538462e-01 -2.043152497473448e-01 6.50138e-12 4.27325e-12 ----------------------------------------------------------------------------------------------------- 14 Li 1 2.805267965958543e-01 2.805267965501184e-01 4.57359e-11 8.35442e-11 2 2.621908239799025e-01 2.621908239814980e-01 1.59556e-12 1.35095e-11 3 -2.146734174361238e-01 -2.146734174293776e-01 6.74621e-12 3.18648e-11 ----------------------------------------------------------------------------------------------------- 15 Li 1 2.815018698606072e-01 2.815018698621283e-01 1.52112e-12 4.07348e-11 2 -6.856324720335047e-01 -6.856324720121653e-01 2.13395e-11 8.05100e-12 3 1.895649474568653e-01 1.895649474623070e-01 5.44167e-12 2.70472e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 -2.000240655592692e-01 -2.000240655681002e-01 8.83102e-12 1.29264e-10 2 4.566599803041784e-01 4.566599802933877e-01 1.07907e-11 4.60796e-11 3 4.392401852453338e-01 4.392401852220707e-01 2.32631e-11 1.05837e-10 ----------------------------------------------------------------------------------------------------- 17 Li 1 -1.904815127758367e-01 -1.904815127715177e-01 4.31893e-12 6.65410e-11 2 -7.401106522876302e-01 -7.401106522762059e-01 1.14243e-11 1.16662e-11 3 2.298303391930501e-01 2.298303391958695e-01 2.81938e-12 6.00216e-11 ----------------------------------------------------------------------------------------------------- 18 Li 1 7.199043474960433e-01 7.199043474950171e-01 1.02618e-12 2.72633e-10 2 4.714120882347931e-01 4.714120882441319e-01 9.33886e-12 1.06615e-10 3 -8.151119155445472e-01 -8.151119155750083e-01 3.04611e-11 9.96684e-11 ----------------------------------------------------------------------------------------------------- 19 Li 1 2.152003087150656e-01 2.152003086909796e-01 2.40860e-11 4.14704e-10 * 2 -2.123041433598073e-01 -2.123041433493938e-01 1.04135e-11 1.75809e-11 3 1.642830672869768e-01 1.642830672753008e-01 1.16760e-11 1.72809e-10 ----------------------------------------------------------------------------------------------------- 20 Li 1 -3.826217902331673e-01 -3.826217902418481e-01 8.68072e-12 1.42769e-11 2 2.939317971118972e-01 2.939317971287957e-01 1.68985e-11 5.12211e-11 3 1.477667006429394e-01 1.477667006372766e-01 5.66278e-12 6.53338e-11 ----------------------------------------------------------------------------------------------------- 21 Li 1 -2.674678551596443e-01 -2.674678551705995e-01 1.09551e-11 6.45426e-11 2 -4.037049261874859e-01 -4.037049261842001e-01 3.28582e-12 3.34231e-10 3 3.813890001654560e-01 3.813890001693691e-01 3.91309e-12 1.14712e-10 ----------------------------------------------------------------------------------------------------- 22 Li 1 5.514367851000255e-01 5.514367851169196e-01 1.68942e-11 7.84292e-11 2 4.436363366728628e-01 4.436363366706834e-01 2.17942e-12 5.79964e-11 3 -1.287246546452478e+00 -1.287246546455028e+00 2.55063e-12 2.26690e-10 ----------------------------------------------------------------------------------------------------- 23 Li 1 -6.969313584121657e-02 -6.969313584110440e-02 1.12174e-13 4.41601e-11 2 -3.043037869013940e-01 -3.043037868709560e-01 3.04380e-11 1.00399e-10 3 2.176321293317772e-01 2.176321293289531e-01 2.82407e-12 2.99077e-11 ----------------------------------------------------------------------------------------------------- 24 Li 1 -5.387213289943502e-01 -5.387213289532810e-01 4.10693e-11 6.11867e-11 2 -4.470974254171468e-01 -4.470974254304926e-01 1.33458e-11 3.17465e-11 3 4.680218124928150e-01 4.680218124462544e-01 4.65606e-11 6.99525e-11 ----------------------------------------------------------------------------------------------------- 25 Li 1 -3.303020650288427e-01 -3.303020650288010e-01 4.17444e-14 3.82683e-12 2 -7.327768291059498e-01 -7.327768290539162e-01 5.20336e-11 2.19622e-10 3 5.053849275894284e-02 5.053849273843677e-02 2.05061e-11 8.30833e-12 ----------------------------------------------------------------------------------------------------- 26 Li 1 7.137089576777280e-01 7.137089576843966e-01 6.66855e-12 1.21714e-10 2 3.741380671401190e-01 3.741380671666050e-01 2.64860e-11 4.67707e-11 3 4.950383955307192e-01 4.950383955235533e-01 7.16588e-12 3.84003e-11 ----------------------------------------------------------------------------------------------------- 27 Li 1 4.238302123650311e-02 4.238302134844239e-02 1.11939e-10 1.39352e-10 2 5.901584182977340e-01 5.901584182944505e-01 3.28348e-12 7.15177e-11 3 -3.443387028262092e-02 -3.443387027295454e-02 9.66638e-12 1.37853e-11 ----------------------------------------------------------------------------------------------------- 28 Li 1 1.123717773527795e-02 1.123717773606206e-02 7.84109e-13 3.07467e-11 2 1.320529445094266e-01 1.320529445211515e-01 1.17250e-11 2.73746e-11 3 3.413553319565735e-01 3.413553319473579e-01 9.21563e-12 8.51257e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 -1.028636518770287e+00 -1.028636518795326e+00 2.50393e-11 4.37069e-10 * 2 -8.227878234785260e-01 -8.227878234634413e-01 1.50847e-11 1.54697e-10 3 -1.309794033217825e-01 -1.309794033196856e-01 2.09693e-12 1.02726e-11 ----------------------------------------------------------------------------------------------------- 30 Li 1 4.476699676875630e-01 4.476699676945912e-01 7.02821e-12 3.72022e-11 2 7.111369908047070e-01 7.111369908022864e-01 2.42062e-12 2.01349e-11 3 1.408929348646008e-01 1.408929348764449e-01 1.18441e-11 8.18109e-11 ----------------------------------------------------------------------------------------------------- 31 Li 1 2.739635556556818e-01 2.739635556395192e-01 1.61626e-11 7.94328e-11 2 2.281310299377195e-01 2.281310299393972e-01 1.67769e-12 3.84974e-10 * 3 2.282358738730482e-01 2.282358738697209e-01 3.32731e-12 1.47177e-11 ----------------------------------------------------------------------------------------------------- 32 Li 1 -2.243808774328445e-01 -2.243808774363404e-01 3.49593e-12 5.17981e-11 2 -1.649432824784714e-01 -1.649432824770184e-01 1.45298e-12 2.68975e-11 3 -1.265844249130528e-01 -1.265844249117684e-01 1.28439e-12 2.03372e-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 discontinuities. Maximum error obtained for particle = 27, direction = 1: |F_model - F_numer| error = ----------------------- = 2.64114e-09 max{|F_numer|, 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 = 5.499006271362305 | (Configuration in file "config-Na.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Na 1 1.206512312513089e-01 1.206512312552321e-01 3.92320e-12 1.32332e-11 2 1.084843574504450e-01 1.084843574503623e-01 8.26839e-14 1.11873e-11 3 8.441738306525561e-02 8.441738306388465e-02 1.37096e-12 2.36242e-12 ----------------------------------------------------------------------------------------------------- 2 Na 1 -2.748186961489213e-01 -2.748186961530538e-01 4.13247e-12 7.48979e-12 2 -8.342105181672115e-02 -8.342105181569148e-02 1.02966e-12 8.90919e-12 3 -5.379428699332482e-01 -5.379428699373631e-01 4.11482e-12 9.51084e-12 ----------------------------------------------------------------------------------------------------- 3 Na 1 5.929099052235264e-01 5.929099052241175e-01 5.91083e-13 2.03286e-11 2 -3.810500508204473e-01 -3.810500508204883e-01 4.10227e-14 1.66986e-11 3 -1.394131954780856e-01 -1.394131954813723e-01 3.28676e-12 7.96903e-11 ----------------------------------------------------------------------------------------------------- 4 Na 1 -4.423634437548715e-01 -4.423634437599192e-01 5.04768e-12 5.38728e-11 2 5.573568229395653e-01 5.573568229394283e-01 1.37002e-13 2.69325e-11 3 -3.932195681246308e-01 -3.932195681175458e-01 7.08505e-12 2.98162e-11 ----------------------------------------------------------------------------------------------------- 5 Na 1 1.347550767600685e-01 1.347550767613640e-01 1.29552e-12 1.42811e-10 2 -1.996054896409536e-01 -1.996054896289646e-01 1.19890e-11 4.09798e-11 3 -4.139186497055623e-02 -4.139186497950106e-02 8.94483e-12 1.46407e-11 ----------------------------------------------------------------------------------------------------- 6 Na 1 -5.506982763464974e-02 -5.506982764087835e-02 6.22861e-12 2.40922e-11 2 7.588389960107390e-03 7.588389955895172e-03 4.21222e-12 8.47362e-12 3 6.132942726447697e-02 6.132942726630265e-02 1.82567e-12 2.03040e-11 ----------------------------------------------------------------------------------------------------- 7 Na 1 1.981672221306808e-01 1.981672221300763e-01 6.04516e-13 1.95695e-11 2 -1.149729467647444e-01 -1.149729467562400e-01 8.50442e-12 7.37932e-12 3 -2.379282866478186e-01 -2.379282866519595e-01 4.14085e-12 1.17880e-11 ----------------------------------------------------------------------------------------------------- 8 Na 1 1.871565464524334e-01 1.871565464548310e-01 2.39764e-12 1.04097e-10 2 4.478538828127280e-01 4.478538828044925e-01 8.23552e-12 7.45330e-11 3 1.313611860663024e-01 1.313611860711983e-01 4.89583e-12 2.04911e-11 ----------------------------------------------------------------------------------------------------- 9 Na 1 -2.785075431871117e-01 -2.785075431829445e-01 4.16717e-12 2.68144e-11 2 -3.024833336542883e-01 -3.024833336533915e-01 8.96838e-13 4.26031e-11 3 7.499689401621039e-02 7.499689401932147e-02 3.11108e-12 8.79478e-12 ----------------------------------------------------------------------------------------------------- 10 Na 1 2.883095320694546e-01 2.883095320536964e-01 1.57582e-11 3.89557e-11 2 3.820558574393179e-01 3.820558574475753e-01 8.25739e-12 2.66356e-11 3 -1.041446342293777e-01 -1.041446342339365e-01 4.55881e-12 3.76333e-11 ----------------------------------------------------------------------------------------------------- 11 Na 1 -7.149613118859645e-02 -7.149613118115217e-02 7.44428e-12 9.71741e-12 2 2.247151787353829e-01 2.247151787333367e-01 2.04620e-12 6.62259e-11 3 7.033638067409878e-01 7.033638067492204e-01 8.23264e-12 8.26016e-11 ----------------------------------------------------------------------------------------------------- 12 Na 1 1.397023979350913e-02 1.397023979355225e-02 4.31183e-14 4.11034e-11 2 3.661153708671136e-01 3.661153708709872e-01 3.87362e-12 1.80182e-11 3 -3.721878363920222e-01 -3.721878364028514e-01 1.08292e-11 3.40818e-11 ----------------------------------------------------------------------------------------------------- 13 Na 1 -3.214165965607447e-01 -3.214165965574610e-01 3.28371e-12 2.68524e-11 2 -1.791550201479817e-01 -1.791550201460733e-01 1.90839e-12 1.71607e-10 * 3 -2.446425467754430e-01 -2.446425467697151e-01 5.72795e-12 1.50570e-11 ----------------------------------------------------------------------------------------------------- 14 Na 1 2.133545020912098e-01 2.133545020921725e-01 9.62619e-13 4.79520e-11 2 1.911566812057104e-01 1.911566812023933e-01 3.31704e-12 1.41274e-11 3 -1.680026146139537e-01 -1.680026146151903e-01 1.23657e-12 8.47708e-12 ----------------------------------------------------------------------------------------------------- 15 Na 1 8.840362320690910e-02 8.840362321131356e-02 4.40446e-12 1.40371e-11 2 -1.883323710409897e-02 -1.883323710617059e-02 2.07162e-12 7.16397e-11 3 3.012153478525000e-01 3.012153478504178e-01 2.08228e-12 1.41709e-12 ----------------------------------------------------------------------------------------------------- 16 Na 1 -5.113550960352223e-01 -5.113550960350312e-01 1.91180e-13 3.01640e-11 2 -2.191397089536576e-02 -2.191397089161344e-02 3.75232e-12 2.53772e-11 3 7.798436846601722e-02 7.798436847203925e-02 6.02203e-12 1.59673e-11 ----------------------------------------------------------------------------------------------------- 17 Na 1 -2.886250304372715e-01 -2.886250304422405e-01 4.96903e-12 1.26669e-11 2 -2.672045010737881e-01 -2.672045010745133e-01 7.25142e-13 1.75755e-10 * 3 4.155012920820681e-01 4.155012920877785e-01 5.71043e-12 3.43853e-10 * ----------------------------------------------------------------------------------------------------- 18 Na 1 5.832508036455251e-01 5.832508036461309e-01 6.05849e-13 4.28987e-11 2 1.437953862598024e-01 1.437953862643328e-01 4.53040e-12 8.59483e-11 3 -2.816496737948048e-01 -2.816496737919892e-01 2.81553e-12 2.90242e-11 ----------------------------------------------------------------------------------------------------- 19 Na 1 8.252134281083612e-04 8.252134157386716e-04 1.23697e-11 3.15880e-11 2 -1.611099417721483e-01 -1.611099417682351e-01 3.91326e-12 3.27836e-11 3 -9.171236331240029e-02 -9.171236331243493e-02 3.46390e-14 2.10554e-11 ----------------------------------------------------------------------------------------------------- 20 Na 1 -1.979614990251751e-01 -1.979614990321956e-01 7.02052e-12 1.38639e-10 2 1.124967948561106e-01 1.124967948626911e-01 6.58046e-12 3.57583e-11 3 1.212157986139980e-01 1.212157986093710e-01 4.62705e-12 1.28320e-11 ----------------------------------------------------------------------------------------------------- 21 Na 1 -5.076992240764292e-01 -5.076992240787610e-01 2.33180e-12 5.29432e-12 2 -2.834024215273123e-01 -2.834024215456440e-01 1.83317e-11 3.39679e-11 3 3.056430994717704e-01 3.056430994644877e-01 7.28267e-12 2.72718e-11 ----------------------------------------------------------------------------------------------------- 22 Na 1 -2.786604835231512e-02 -2.786604834975201e-02 2.56311e-12 3.48380e-11 2 2.638459626654030e-03 2.638459622882156e-03 3.77187e-12 8.77736e-12 3 2.120217325401172e-01 2.120217325343681e-01 5.74910e-12 3.77179e-11 ----------------------------------------------------------------------------------------------------- 23 Na 1 1.009490567458328e-01 1.009490567457564e-01 7.63833e-14 3.34980e-11 2 -1.024901013658609e-02 -1.024901013538810e-02 1.19799e-12 5.69968e-12 3 -4.784719090378758e-03 -4.784719085515030e-03 4.86373e-12 6.31637e-11 ----------------------------------------------------------------------------------------------------- 24 Na 1 3.230159443538559e-02 3.230159443246570e-02 2.91989e-12 1.12161e-10 2 2.923601744261828e-01 2.923601744194692e-01 6.71369e-12 8.39284e-11 3 -5.212167384274781e-03 -5.212167394222352e-03 9.94757e-12 4.55136e-10 * ----------------------------------------------------------------------------------------------------- 25 Na 1 6.515490371902070e-02 6.515490371795257e-02 1.06813e-12 4.94433e-11 2 -4.237074735528627e-01 -4.237074735573639e-01 4.50118e-12 1.34693e-10 3 3.793650658716126e-01 3.793650658709489e-01 6.63747e-13 1.10061e-11 ----------------------------------------------------------------------------------------------------- 26 Na 1 1.730204239696281e-01 1.730204239507001e-01 1.89280e-11 9.72319e-11 2 9.955771439194019e-02 9.955771439511812e-02 3.17793e-12 3.08923e-11 3 -4.194753190192335e-01 -4.194753190175379e-01 1.69553e-12 3.86797e-11 ----------------------------------------------------------------------------------------------------- 27 Na 1 9.341633418883231e-02 9.341633418893371e-02 1.01391e-13 4.13994e-11 2 -1.943548916883499e-01 -1.943548916935074e-01 5.15754e-12 3.22486e-12 3 1.595317760346319e-01 1.595317760271733e-01 7.45859e-12 2.50719e-10 * ----------------------------------------------------------------------------------------------------- 28 Na 1 -2.568989776585948e-01 -2.568989776663289e-01 7.73415e-12 2.40354e-11 2 1.014881487790279e-01 1.014881487731662e-01 5.86178e-12 3.27744e-11 3 1.078163565516283e-01 1.078163565496451e-01 1.98323e-12 3.55053e-11 ----------------------------------------------------------------------------------------------------- 29 Na 1 2.246226272671040e-02 2.246226273646289e-02 9.75249e-12 3.94643e-11 2 -4.313002953623020e-01 -4.313002953973716e-01 3.50696e-11 4.72117e-11 3 -4.486504686374707e-01 -4.486504686282937e-01 9.17694e-12 5.72258e-11 ----------------------------------------------------------------------------------------------------- 30 Na 1 2.384680300735404e-01 2.384680300712060e-01 2.33435e-12 1.73295e-11 2 -4.984712451225849e-02 -4.984712451537068e-02 3.11220e-12 2.17277e-11 3 1.711807728314158e-02 1.711807728406217e-02 9.20590e-13 3.68264e-11 ----------------------------------------------------------------------------------------------------- 31 Na 1 1.841936095246605e-01 1.841936095136408e-01 1.10197e-11 4.67867e-11 2 -4.631028542054121e-02 -4.631028541763510e-02 2.90611e-12 4.68887e-11 3 1.572560419809539e-01 1.572560419713779e-01 9.57601e-12 5.75122e-11 ----------------------------------------------------------------------------------------------------- 32 Na 1 -9.764199737644141e-02 -9.764199739416618e-02 1.77248e-11 5.81808e-12 2 1.312578261406620e-01 1.312578261499033e-01 9.24127e-12 1.67136e-11 3 1.802204745020260e-01 1.802204744998347e-01 2.19133e-12 1.18031e-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 discontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 1.49897e-08 max{|F_numer|, 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 = 6.984698295593262 | (Configuration in file "config-Rb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rb 1 -3.775313044285308e+01 -3.775313044320190e+01 3.48820e-10 3.74826e-10 2 -5.434726994372667e+01 -5.434726994504796e+01 1.32129e-09 3.77281e-09 3 -4.021037266067087e+01 -4.021037266085689e+01 1.86020e-10 4.56268e-10 ----------------------------------------------------------------------------------------------------- 2 Rb 1 7.155841732364661e+01 7.155841732375124e+01 1.04635e-10 6.71817e-09 2 -1.204647997371246e+02 -1.204647997370709e+02 5.36602e-11 3.50673e-09 3 -1.822876520618469e+02 -1.822876520608280e+02 1.01892e-09 3.62147e-09 ----------------------------------------------------------------------------------------------------- 3 Rb 1 -4.411514499221310e+01 -4.411514499145122e+01 7.61879e-10 9.49122e-09 2 -9.324270434326486e+01 -9.324270434142274e+01 1.84212e-09 4.44915e-09 3 -3.795387046447826e+01 -3.795387046295679e+01 1.52147e-09 3.66736e-09 ----------------------------------------------------------------------------------------------------- 4 Rb 1 -1.627708817363573e+02 -1.627708817355612e+02 7.96149e-10 2.55227e-09 2 -1.134946649416732e+02 -1.134946649414486e+02 2.24560e-10 1.84800e-08 3 6.727868877890859e+01 6.727868877967386e+01 7.65269e-10 2.89319e-09 ----------------------------------------------------------------------------------------------------- 5 Rb 1 -2.674149053815381e+01 -2.674149053919173e+01 1.03792e-09 1.49588e-09 2 -9.094020691478514e+01 -9.094020691439893e+01 3.86208e-10 4.47555e-09 3 -8.781714838709989e+01 -8.781714838661946e+01 4.80426e-10 2.83404e-09 ----------------------------------------------------------------------------------------------------- 6 Rb 1 1.038856480781971e+02 1.038856480774518e+02 7.45345e-10 7.52394e-09 2 1.933487167967427e+00 1.933487169047807e+00 1.08038e-09 1.82749e-09 3 -7.764132951876688e+01 -7.764132951799265e+01 7.74236e-10 3.16462e-09 ----------------------------------------------------------------------------------------------------- 7 Rb 1 9.626477070855321e+01 9.626477070753815e+01 1.01507e-09 4.85348e-09 2 -8.689307029028673e+01 -8.689307029114511e+01 8.58378e-10 7.78955e-09 3 -3.257570985402552e+01 -3.257570984966443e+01 4.36109e-09 3.50419e-09 ----------------------------------------------------------------------------------------------------- 8 Rb 1 2.437046020518590e+01 2.437046020488192e+01 3.03988e-10 9.61400e-10 2 -8.132451628747678e+01 -8.132451628739848e+01 7.83018e-11 6.80870e-10 3 4.951119712023476e+01 4.951119712066237e+01 4.27612e-10 3.84761e-09 ----------------------------------------------------------------------------------------------------- 9 Rb 1 -1.756173861041079e+02 -1.756173861043586e+02 2.50708e-10 8.72487e-09 2 1.167893401453393e+02 1.167893401454596e+02 1.20309e-10 2.42775e-09 3 -1.714113704112923e+02 -1.714113704094384e+02 1.85386e-09 1.21621e-08 ----------------------------------------------------------------------------------------------------- 10 Rb 1 -6.676191147219882e+00 -6.676191147810122e+00 5.90240e-10 2.69994e-09 2 7.491409913725593e+01 7.491409913693830e+01 3.17627e-10 3.72836e-09 3 -8.766737250170142e+01 -8.766737250146313e+01 2.38288e-10 2.09504e-09 ----------------------------------------------------------------------------------------------------- 11 Rb 1 8.283678452154143e+01 8.283678452301967e+01 1.47824e-09 7.12565e-09 2 1.027673135929465e+02 1.027673135927921e+02 1.54301e-10 1.80084e-09 3 6.884338175548655e+01 6.884338175651197e+01 1.02543e-09 1.48607e-09 ----------------------------------------------------------------------------------------------------- 12 Rb 1 -8.230905215612160e+01 -8.230905215601715e+01 1.04450e-10 3.46809e-09 2 6.597845797930962e+01 6.597845798022219e+01 9.12564e-10 3.46138e-09 3 6.255518772905200e+00 6.255518772675457e+00 2.29742e-10 1.55561e-09 ----------------------------------------------------------------------------------------------------- 13 Rb 1 1.578392909665536e+01 1.578392909815848e+01 1.50312e-09 5.52561e-09 2 6.684263418249321e+01 6.684263417781267e+01 4.68054e-09 5.24120e-08 * 3 -1.535684870200737e+02 -1.535684870311883e+02 1.11146e-08 5.59547e-09 ----------------------------------------------------------------------------------------------------- 14 Rb 1 4.464469137549703e+01 4.464469137613620e+01 6.39176e-10 7.32967e-10 2 4.271953304242476e+01 4.271953304314382e+01 7.19055e-10 3.55612e-08 * 3 -4.427663913178106e+01 -4.427663913062173e+01 1.15933e-09 3.34211e-09 ----------------------------------------------------------------------------------------------------- 15 Rb 1 1.335851927992000e+02 1.335851928009927e+02 1.79273e-09 1.94575e-09 2 -9.086451901456993e+00 -9.086451900793888e+00 6.63105e-10 3.38007e-09 3 -4.744896123011804e+01 -4.744896122898496e+01 1.13308e-09 3.25183e-09 ----------------------------------------------------------------------------------------------------- 16 Rb 1 8.005137954413057e+00 8.005137955177352e+00 7.64295e-10 2.27030e-08 * 2 1.028216426911003e+02 1.028216426912588e+02 1.58508e-10 5.50837e-09 3 2.482830934461114e+01 2.482830934534342e+01 7.32289e-10 7.24001e-09 ----------------------------------------------------------------------------------------------------- 17 Rb 1 -1.298591710429582e+02 -1.298591710440985e+02 1.14034e-09 9.23691e-09 2 -1.107253121439564e+02 -1.107253121437459e+02 2.10576e-10 9.50614e-09 3 -9.174895078967045e+01 -9.174895078922508e+01 4.45368e-10 6.68098e-09 ----------------------------------------------------------------------------------------------------- 18 Rb 1 4.828171341312982e+01 4.828171341063778e+01 2.49204e-09 3.18477e-09 2 -2.437852199830407e+01 -2.437852199768302e+01 6.21053e-10 4.50760e-09 3 -3.794050022560626e+01 -3.794050022325698e+01 2.34928e-09 9.11072e-09 ----------------------------------------------------------------------------------------------------- 19 Rb 1 6.665395997320637e+01 6.665395997365471e+01 4.48338e-10 1.29702e-09 2 -1.177500465371446e+02 -1.177500465382292e+02 1.08459e-09 1.69048e-09 3 1.444051373870881e+02 1.444051373873266e+02 2.38487e-10 2.56838e-09 ----------------------------------------------------------------------------------------------------- 20 Rb 1 -1.184822562370594e+02 -1.184822562349405e+02 2.11882e-09 3.55215e-09 2 4.469259105939305e+01 4.469259105951506e+01 1.22014e-10 9.57831e-09 3 1.049079395561865e+02 1.049079395541460e+02 2.04048e-09 3.11023e-09 ----------------------------------------------------------------------------------------------------- 21 Rb 1 -1.630373390067251e+01 -1.630373390191210e+01 1.23960e-09 8.93710e-09 2 -8.466976993595041e+01 -8.466976993477334e+01 1.17707e-09 2.92805e-09 3 4.385866493605988e+01 4.385866493686835e+01 8.08470e-10 1.37824e-08 ----------------------------------------------------------------------------------------------------- 22 Rb 1 1.166677651585357e+02 1.166677651587720e+02 2.36341e-10 3.26735e-09 2 1.290300893905981e+01 1.290300893914206e+01 8.22453e-11 2.19380e-09 3 -1.718148308684350e+01 -1.718148308766997e+01 8.26468e-10 4.57590e-09 ----------------------------------------------------------------------------------------------------- 23 Rb 1 7.543750462640593e+01 7.543750462408994e+01 2.31599e-09 5.58532e-09 2 -8.408812351334700e+01 -8.408812351363930e+01 2.92303e-10 4.24089e-09 3 6.642076294249475e+01 6.642076294234364e+01 1.51104e-10 1.06033e-09 ----------------------------------------------------------------------------------------------------- 24 Rb 1 -2.908131430396286e+01 -2.908131430439100e+01 4.28141e-10 5.55630e-09 2 1.947253076245417e+01 1.947253076480759e+01 2.35342e-09 4.59758e-09 3 1.132750396399824e+02 1.132750396400237e+02 4.13110e-11 3.61766e-09 ----------------------------------------------------------------------------------------------------- 25 Rb 1 -1.722906211177715e+02 -1.722906211173432e+02 4.28287e-10 5.91314e-10 2 1.022986221552042e+01 1.022986221450855e+01 1.01187e-09 4.84269e-09 3 7.145086316813279e+00 7.145086316927182e+00 1.13904e-10 7.71179e-09 ----------------------------------------------------------------------------------------------------- 26 Rb 1 5.297597917687472e+01 5.297597917728299e+01 4.08278e-10 2.25123e-09 2 1.381253599183117e+02 1.381253599170495e+02 1.26215e-09 1.50396e-08 3 -1.937121052154015e+01 -1.937121052227823e+01 7.38083e-10 6.51536e-09 ----------------------------------------------------------------------------------------------------- 27 Rb 1 5.006340219916968e+01 5.006340220086877e+01 1.69909e-09 4.01571e-09 2 3.115593502625326e+01 3.115593502583530e+01 4.17966e-10 7.45084e-09 3 1.651116099726645e+02 1.651116099708685e+02 1.79600e-09 5.67550e-09 ----------------------------------------------------------------------------------------------------- 28 Rb 1 -6.751487637518767e+01 -6.751487637797389e+01 2.78622e-09 1.48502e-09 2 5.178467376400186e+01 5.178467376456825e+01 5.66388e-10 1.58975e-09 3 6.398814854670079e+01 6.398814854759567e+01 8.94879e-10 2.78096e-09 ----------------------------------------------------------------------------------------------------- 29 Rb 1 -4.916780466308062e+01 -4.916780466301871e+01 6.19025e-11 5.87804e-09 2 2.789089888745081e+01 2.789089888839434e+01 9.43533e-10 2.94028e-09 3 6.111819158022354e+01 6.111819157846568e+01 1.75785e-09 4.24718e-09 ----------------------------------------------------------------------------------------------------- 30 Rb 1 7.709294013104596e+01 7.709294013060014e+01 4.45823e-10 7.64055e-09 2 9.698781505440716e+01 9.698781505304696e+01 1.36021e-09 5.48089e-09 3 2.801952622167075e+01 2.801952622214027e+01 4.69520e-10 7.30124e-09 ----------------------------------------------------------------------------------------------------- 31 Rb 1 6.417597946709147e+01 6.417597946776816e+01 6.76692e-10 3.27228e-09 2 1.241606802873429e+01 1.241606802869088e+01 4.34106e-11 1.12461e-08 3 7.045022420748153e+01 7.045022420931868e+01 1.83715e-09 7.69283e-09 ----------------------------------------------------------------------------------------------------- 32 Rb 1 -1.360122145062999e+01 -1.360122145139304e+01 7.63050e-10 7.18879e-10 2 5.098020689407383e+01 5.098020689497476e+01 9.00933e-10 3.01475e-09 3 4.368363078600299e+01 4.368363078564446e+01 3.58526e-10 1.14044e-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 discontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 5.58773e-10 max{|F_numer|, 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 = Br Cl Cs F I K Li Na Rb | a0 = 5.561439456866021 | (Configuration in file "config-BrClCsFIKLiNaRb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rb 1 -1.267446111650502e+00 -1.267446111657166e+00 6.66422e-12 2.47342e-11 2 -5.807712866861354e-01 -5.807712866755909e-01 1.05446e-11 1.62190e-11 3 5.748897973298781e-02 5.748897973494233e-02 1.95452e-12 2.25480e-11 ----------------------------------------------------------------------------------------------------- 2 Rb 1 -6.267241466559897e-02 -6.267241467575928e-02 1.01603e-11 7.02271e-11 2 1.159215096278756e+00 1.159215096272386e+00 6.37046e-12 1.82467e-11 3 -6.228788047730359e-01 -6.228788047679280e-01 5.10791e-12 1.39288e-10 ----------------------------------------------------------------------------------------------------- 3 Li 1 1.302970098525374e-01 1.302970098613334e-01 8.79594e-12 7.28542e-11 2 -2.325475380596203e-03 -2.325475384104942e-03 3.50874e-12 3.10445e-12 3 7.345348824835466e-01 7.345348824485031e-01 3.50435e-11 6.67165e-11 ----------------------------------------------------------------------------------------------------- 4 I 1 -4.161505843854865e-01 -4.161505843769744e-01 8.51202e-12 1.27810e-10 2 -1.683683521697110e+00 -1.683683521693538e+00 3.57270e-12 6.07674e-11 3 4.353825669028000e-01 4.353825668699951e-01 3.28049e-11 1.59103e-10 ----------------------------------------------------------------------------------------------------- 5 F 1 -6.700522490386562e-01 -6.700522490347126e-01 3.94362e-12 5.22826e-11 2 -8.663724503699437e-02 -8.663724503317659e-02 3.81778e-12 3.04369e-11 3 3.597776493457972e-02 3.597776493829018e-02 3.71046e-12 2.39696e-11 ----------------------------------------------------------------------------------------------------- 6 Cl 1 -4.681185726777239e-01 -4.681185726791067e-01 1.38284e-12 5.31594e-11 2 1.388497068565252e+00 1.388497068562522e+00 2.73048e-12 1.14042e-10 3 8.306141030106755e-01 8.306141030297244e-01 1.90489e-11 4.48096e-11 ----------------------------------------------------------------------------------------------------- 7 F 1 -8.559291491897514e-01 -8.559291491922187e-01 2.46736e-12 5.37818e-11 2 -4.656777484651496e-01 -4.656777484643080e-01 8.41660e-13 1.83484e-11 3 2.247045941414792e-01 2.247045941424512e-01 9.72028e-13 4.13970e-11 ----------------------------------------------------------------------------------------------------- 8 K 1 8.415618571390066e-01 8.415618571273547e-01 1.16519e-11 1.47769e-09 * 2 -2.634090110292865e+00 -2.634090110296239e+00 3.37375e-12 7.09433e-11 3 -2.184403145374626e+00 -2.184403145356049e+00 1.85771e-11 2.03238e-10 ----------------------------------------------------------------------------------------------------- 9 Cl 1 2.638327227400687e-02 2.638327227420327e-02 1.96402e-13 5.38804e-12 2 6.905145919242943e-01 6.905145919264968e-01 2.20246e-12 3.61717e-11 3 -1.409736279577253e+00 -1.409736279580297e+00 3.04445e-12 1.94733e-11 ----------------------------------------------------------------------------------------------------- 10 Br 1 -7.593825737885038e-01 -7.593825737872792e-01 1.22458e-12 6.09604e-10 * 2 -4.041937502206707e-01 -4.041937502255314e-01 4.86072e-12 3.69378e-11 3 -5.229884878902874e-01 -5.229884878922240e-01 1.93656e-12 4.42835e-12 ----------------------------------------------------------------------------------------------------- 11 Li 1 -2.626582253607368e-01 -2.626582253634942e-01 2.75741e-12 1.09964e-11 2 7.846549552177382e-01 7.846549552200212e-01 2.28295e-12 3.30370e-11 3 1.031362126355027e-01 1.031362126339443e-01 1.55835e-12 1.63321e-11 ----------------------------------------------------------------------------------------------------- 12 Na 1 5.190099757605550e-01 5.190099757519007e-01 8.65430e-12 2.05252e-10 2 2.760751375484022e-02 2.760751374629627e-02 8.54395e-12 1.01889e-11 3 -2.345143457365641e-01 -2.345143457381849e-01 1.62076e-12 1.15570e-11 ----------------------------------------------------------------------------------------------------- 13 K 1 -1.596902028810453e+00 -1.596902028827099e+00 1.66458e-11 3.26268e-11 2 -8.582456797321466e-01 -8.582456797429506e-01 1.08040e-11 1.66773e-11 3 -8.691281613916968e-02 -8.691281613776054e-02 1.40914e-12 2.52273e-11 ----------------------------------------------------------------------------------------------------- 14 K 1 1.239525769832537e+00 1.239525769840754e+00 8.21698e-12 4.51159e-10 2 1.914029441021351e+00 1.914029441016065e+00 5.28533e-12 2.66230e-10 3 3.505850719404560e-01 3.505850719481466e-01 7.69068e-12 2.91766e-11 ----------------------------------------------------------------------------------------------------- 15 Na 1 5.799558497623623e-01 5.799558497672317e-01 4.86944e-12 9.63674e-12 2 1.810193337550811e-01 1.810193337506191e-01 4.46207e-12 2.40672e-11 3 6.300895830669128e-01 6.300895830597855e-01 7.12730e-12 1.48704e-10 ----------------------------------------------------------------------------------------------------- 16 I 1 -2.246538801718986e-01 -2.246538801680580e-01 3.84054e-12 4.42864e-11 2 -1.287854956808656e+00 -1.287854956797261e+00 1.13949e-11 1.22870e-10 3 -2.834723722963145e+00 -2.834723723002201e+00 3.90559e-11 1.68708e-10 ----------------------------------------------------------------------------------------------------- 17 Cs 1 5.878079051810167e-01 5.878079051784847e-01 2.53197e-12 3.97863e-11 2 1.000300580998446e+00 1.000300580994403e+00 4.04321e-12 4.17606e-11 3 4.094476815424788e-02 4.094476813966173e-02 1.45861e-11 9.86989e-11 ----------------------------------------------------------------------------------------------------- 18 Br 1 1.935422306550350e+00 1.935422306552159e+00 1.80966e-12 8.05661e-10 * 2 8.242501120165452e-01 8.242501120193597e-01 2.81453e-12 1.34788e-10 3 -1.231499463345284e+00 -1.231499463375910e+00 3.06257e-11 2.38328e-10 ----------------------------------------------------------------------------------------------------- 19 I 1 6.253126752729982e-01 6.253126752649831e-01 8.01503e-12 7.41585e-11 2 -1.135270697324891e+00 -1.135270697325621e+00 7.29417e-13 4.06606e-11 3 4.022560534210928e-01 4.022560534260241e-01 4.93128e-12 1.06467e-10 ----------------------------------------------------------------------------------------------------- 20 Br 1 -8.160411353065954e-01 -8.160411353027052e-01 3.89022e-12 4.33561e-11 2 7.472681917913193e-01 7.472681918077696e-01 1.64503e-11 2.46690e-10 3 -2.776241360322450e-01 -2.776241360394140e-01 7.16899e-12 2.31578e-11 ----------------------------------------------------------------------------------------------------- 21 Cs 1 5.824861475001853e-01 5.824861474992254e-01 9.59899e-13 9.57340e-11 2 -8.793257647777606e-01 -8.793257647928628e-01 1.51023e-11 8.89688e-11 3 4.636975416932642e-01 4.636975417122670e-01 1.90027e-11 8.51326e-11 ----------------------------------------------------------------------------------------------------- 22 Br 1 -1.893065565246729e+00 -1.893065565253165e+00 6.43618e-12 2.23256e-10 2 1.830552983819529e+00 1.830552983771506e+00 4.80225e-11 1.05148e-10 3 -5.400466720967673e-02 -5.400466721161247e-02 1.93574e-12 6.94367e-11 ----------------------------------------------------------------------------------------------------- 23 F 1 -6.415388051064644e-01 -6.415388050945136e-01 1.19509e-11 1.62391e-11 2 -2.756670776289786e-02 -2.756670776548752e-02 2.58966e-12 1.02487e-11 3 -2.048319857308545e-02 -2.048319856899223e-02 4.09322e-12 4.13009e-12 ----------------------------------------------------------------------------------------------------- 24 Cs 1 6.381418093743236e-01 6.381418093634050e-01 1.09186e-11 3.16435e-10 2 -1.706847950000878e+00 -1.706847949994895e+00 5.98277e-12 1.02147e-10 3 2.080112069130883e+00 2.080112069100307e+00 3.05755e-11 4.44219e-10 ----------------------------------------------------------------------------------------------------- 25 Na 1 6.150947057359707e-01 6.150947057311097e-01 4.86100e-12 3.27152e-11 2 -8.686779206125097e-01 -8.686779206122246e-01 2.85105e-13 1.74165e-10 3 3.047875782716358e-01 3.047875782681766e-01 3.45923e-12 2.41554e-11 ----------------------------------------------------------------------------------------------------- 26 Cl 1 -2.556954540057693e-01 -2.556954539968498e-01 8.91948e-12 1.31847e-10 2 -7.118020831026752e-01 -7.118020830847263e-01 1.79490e-11 5.16982e-11 3 -5.421344991343475e-01 -5.421344990946607e-01 3.96868e-11 6.62966e-11 ----------------------------------------------------------------------------------------------------- 27 Li 1 -1.595465348911436e-01 -1.595465349076855e-01 1.65419e-11 4.11826e-11 2 4.550124905724111e-01 4.550124905667991e-01 5.61201e-12 2.18395e-11 3 -3.109356326759024e-01 -3.109356326716097e-01 4.29262e-12 4.99119e-11 ----------------------------------------------------------------------------------------------------- 28 Cl 1 -4.013365193109684e-01 -4.013365193143861e-01 3.41777e-12 6.74069e-11 2 -6.147066106430006e-01 -6.147066106516983e-01 8.69771e-12 4.56600e-11 3 3.641800465943050e-01 3.641800466070748e-01 1.27698e-11 1.47489e-11 ----------------------------------------------------------------------------------------------------- 29 Cs 1 -9.334755780753413e-01 -9.334755780681254e-01 7.21589e-12 1.09819e-10 2 4.431608587716616e+00 4.431608587677825e+00 3.87912e-11 4.29718e-10 3 1.103280673619506e+00 1.103280673625683e+00 6.17661e-12 3.78216e-10 ----------------------------------------------------------------------------------------------------- 30 I 1 2.998371880973392e+00 2.998371881025088e+00 5.16960e-11 3.99314e-10 2 -8.470527210453774e-01 -8.470527210565665e-01 1.11890e-11 4.33694e-10 3 1.830378912302428e+00 1.830378912321775e+00 1.93474e-11 1.66368e-10 ----------------------------------------------------------------------------------------------------- 31 Rb 1 4.629027061782697e-01 4.629027061722091e-01 6.06060e-12 2.85661e-11 2 1.383767349439063e-01 1.383767349462951e-01 2.38881e-12 1.10639e-10 3 7.039870841820649e-02 7.039870841719759e-02 1.00890e-12 1.34589e-10 ----------------------------------------------------------------------------------------------------- 32 F 1 -9.760848970518839e-02 -9.760848970316843e-02 2.01995e-12 1.20934e-10 2 -7.781774527857704e-01 -7.781774527880969e-01 2.32647e-12 1.95694e-10 3 2.702890889701143e-01 2.702890889704742e-01 3.59934e-13 2.13384e-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 discontinuities. Maximum error obtained for particle = 3, direction = 2: |F_model - F_numer| error = ----------------------- = 1.50883e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.76193e-08 Machine precision = 2.22045e-16 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. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.76193e-08 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.