!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 Supported species : Al N Ti 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 = Al | a0 = 4.046999931335449 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -6.323164066346066e-01 -6.323164066182403e-01 1.63664e-11 9.14476e-11 2 -9.461336504105974e-01 -9.461336504170319e-01 6.43452e-12 1.58688e-10 3 -1.282704257813520e+00 -1.282704257818132e+00 4.61253e-12 7.40488e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 4.487028714736670e-01 4.487028715064947e-01 3.28277e-11 2.28297e-10 2 1.026810687495849e+00 1.026810687488888e+00 6.96110e-12 2.25889e-10 3 -9.936656777647120e-01 -9.936656778452437e-01 8.05317e-11 6.94040e-09 * ----------------------------------------------------------------------------------------------------- 3 Al 1 5.973852508540678e-01 5.973852508310844e-01 2.29834e-11 7.50701e-11 2 -9.735873022892332e-01 -9.735873022660554e-01 2.31778e-11 3.36672e-10 3 1.210733544031018e+00 1.210733544165026e+00 1.34008e-10 2.77115e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -7.850070689375989e-01 -7.850070689458957e-01 8.29681e-12 6.53263e-11 2 1.497379284698658e+00 1.497379284706883e+00 8.22498e-12 3.62884e-09 * 3 1.248659303125757e+00 1.248659303137096e+00 1.13392e-11 1.26810e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.479895796756310e-02 3.479895800683751e-02 3.92744e-11 1.98229e-10 2 -3.573224731217169e-01 -3.573224731308122e-01 9.09522e-12 1.77669e-10 3 -5.523323202834622e-01 -5.523323203397300e-01 5.62678e-11 5.78287e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.805339637599749e-01 2.805339637523637e-01 7.61119e-12 8.46551e-10 2 5.483951982243571e-01 5.483951982228661e-01 1.49103e-12 1.15604e-10 3 -3.282191125372530e-01 -3.282191125158797e-01 2.13733e-11 9.60786e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.186841198310420e+00 1.186841198295368e+00 1.50522e-11 1.70732e-11 2 -2.477384542793968e+00 -2.477384542814772e+00 2.08047e-11 1.69480e-10 3 -1.986624067005753e+00 -1.986624066997866e+00 7.88702e-12 3.98803e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.348154844790248e+00 -2.348154844788470e+00 1.77858e-12 5.79532e-11 2 -1.385037727170021e-01 -1.385037725769872e-01 1.40015e-10 1.82822e-10 3 -1.200873568130572e+00 -1.200873568143512e+00 1.29396e-11 1.92926e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -5.059381842047463e-01 -5.059381842050364e-01 2.90101e-13 1.00463e-10 2 -8.419686840483702e-01 -8.419686840471549e-01 1.21536e-12 1.39382e-10 3 -6.974706633029640e-01 -6.974706633167573e-01 1.37933e-11 1.65100e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.872325446532651e-01 -3.872325446465805e-01 6.68454e-12 1.41147e-10 2 1.215476830859780e+00 1.215476830861121e+00 1.34137e-12 6.66756e-12 3 -1.374008836502296e+00 -1.374008836504806e+00 2.50999e-12 2.16641e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -6.471483717562414e-01 -6.471483717369906e-01 1.92508e-11 5.46707e-10 2 -1.888180119561798e+00 -1.888180119485770e+00 7.60279e-11 1.11743e-09 3 8.522998586934230e-01 8.522998587114186e-01 1.79956e-11 2.10363e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -5.953827045216223e-01 -5.953827045764418e-01 5.48195e-11 1.21347e-09 2 7.199650455999913e-01 7.199650456133858e-01 1.33945e-11 5.74347e-10 3 5.931806849105721e-01 5.931806849210183e-01 1.04462e-11 1.80601e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -7.504019847092138e-01 -7.504019848692696e-01 1.60056e-10 3.05081e-10 2 -2.046491580268890e+00 -2.046491580222145e+00 4.67457e-11 3.88598e-10 3 -3.401590813067075e+00 -3.401590813204860e+00 1.37785e-10 9.49862e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 6.425392958626289e-01 6.425392958757654e-01 1.31365e-11 6.53038e-11 2 6.546108140115779e-01 6.546108140209674e-01 9.38949e-12 1.07030e-10 3 -4.977231395481981e-01 -4.977231395456448e-01 2.55335e-12 6.06490e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.269764717746370e+00 3.269764717884345e+00 1.37975e-10 1.70119e-10 2 -3.153516908125596e-01 -3.153516908428138e-01 3.02542e-11 2.10835e-10 3 1.120393926141716e+00 1.120393926274576e+00 1.32860e-10 2.61039e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.346176658779522e-01 2.346176658892372e-01 1.12851e-11 3.91269e-09 * 2 3.203091006657325e+00 3.203091006670178e+00 1.28537e-11 3.38336e-10 3 1.502409263680767e+00 1.502409263662892e+00 1.78755e-11 3.65610e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -6.047579656592511e-01 -6.047579657186595e-01 5.94084e-11 5.92198e-10 2 -3.959412202453513e-01 -3.959412202432318e-01 2.11947e-12 1.41862e-10 3 -5.001655373784977e-01 -5.001655373526497e-01 2.58480e-11 1.07782e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.283480609938468e-01 5.283480609578749e-01 3.59719e-11 1.30207e-10 2 9.971428342791764e-01 9.971428342719617e-01 7.21467e-12 2.04353e-10 3 -3.086553704015249e-01 -3.086553703902489e-01 1.12760e-11 1.39271e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.008220054026215e-01 7.008220054026820e-01 6.05072e-14 3.15759e-09 * 2 -3.835526890987982e-01 -3.835526890974147e-01 1.38345e-12 4.95848e-11 3 6.295413737278488e-01 6.295413737259016e-01 1.94722e-12 3.44368e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.287155548126257e-02 -2.287155549129229e-02 1.00297e-11 5.75015e-11 2 6.740371927299846e-01 6.740371927308864e-01 9.01723e-13 1.00644e-09 3 1.123602089134866e-01 1.123602089284638e-01 1.49771e-11 2.76032e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.642339221788545e+00 -1.642339221798069e+00 9.52460e-12 2.43371e-10 2 -1.201279283550088e+00 -1.201279283530507e+00 1.95810e-11 1.67871e-09 3 8.111927647942003e-01 8.111927648222994e-01 2.80991e-11 4.49742e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.139286894915990e+00 2.139286894916572e+00 5.82201e-13 1.89587e-10 2 2.045107345915293e+00 2.045107345881060e+00 3.42331e-11 1.43959e-09 3 2.225435710735630e+00 2.225435710688352e+00 4.72773e-11 1.76800e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.907429821808377e-02 2.907429821913240e-02 1.04863e-12 1.00330e-09 2 1.611910061245974e-01 1.611910061249430e-01 3.45612e-13 1.39386e-09 3 1.868647073138320e-01 1.868647072710776e-01 4.27544e-11 9.36781e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.226654988560362e-01 -2.226654988566495e-01 6.13343e-13 5.01843e-12 2 -1.535386648619244e-01 -1.535386648715082e-01 9.58383e-12 1.25455e-09 3 4.062491732309137e-01 4.062491732417652e-01 1.08515e-11 6.87539e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 -9.165902247735520e-01 -9.165902248016558e-01 2.81037e-11 8.00729e-11 2 -8.229554091349804e-01 -8.229554091670553e-01 3.20749e-11 2.60378e-09 * 3 -4.805031858281943e-01 -4.805031858050535e-01 2.31409e-11 9.63807e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.545559488607571e-01 -6.545559488351833e-01 2.55738e-11 1.71266e-09 2 1.840113156163278e+00 1.840113156306385e+00 1.43106e-10 5.21952e-10 3 -1.423019163396434e+00 -1.423019163432270e+00 3.58358e-11 1.30236e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.018670363087424e-01 9.018670363842459e-01 7.55035e-11 2.29643e-10 2 -2.988671098057625e+00 -2.988671098086186e+00 2.85612e-11 7.50164e-11 3 1.367069362004171e+00 1.367069362001230e+00 2.94076e-12 7.39047e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.726643981502102e+00 -1.726643981506526e+00 4.42379e-12 1.49900e-11 2 1.480068982469648e+00 1.480068982514719e+00 4.50706e-11 7.04516e-11 3 4.205374720709434e-01 4.205374720821169e-01 1.11736e-11 2.73288e-09 * ----------------------------------------------------------------------------------------------------- 29 Al 1 -7.259663599656200e-01 -7.259663600006127e-01 3.49927e-11 5.92709e-10 2 -1.157539462385789e+00 -1.157539462414533e+00 2.87448e-11 6.95835e-11 3 6.041115829585000e-01 6.041115829563948e-01 2.10520e-12 1.24436e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 6.556465821441290e-01 6.556465821736491e-01 2.95202e-11 1.77305e-10 2 7.933887708162723e-01 7.933887708157858e-01 4.86500e-13 2.49314e-10 3 -7.503942249228572e-01 -7.503942249175454e-01 5.31186e-12 4.26200e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 7.962809564802610e-01 7.962809564879572e-01 7.69618e-12 6.75642e-11 2 -1.071761133811387e+00 -1.071761133785277e+00 2.61102e-11 1.74998e-10 3 1.112860162341031e+00 1.112860162296463e+00 4.45681e-11 4.11659e-09 * ----------------------------------------------------------------------------------------------------- 32 Al 1 7.214631107783501e-01 7.214631107481286e-01 3.02215e-11 2.37406e-10 2 1.303384621124291e+00 1.303384621158757e+00 3.44662e-11 4.08697e-09 * 3 1.374050839209502e+00 1.374050839210414e+00 9.11937e-13 9.19077e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 1.12861e-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 = N | a0 = 8.375 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -5.938367016903734e-02 -5.938367016876567e-02 2.71665e-13 2.21212e-10 2 -5.610663681098869e-02 -5.610663681050413e-02 4.84557e-13 1.07863e-10 3 -8.039112326924304e-02 -8.039112327016049e-02 9.17447e-13 6.64432e-12 ----------------------------------------------------------------------------------------------------- 2 N 1 -3.574774825613056e-02 -3.574774825632657e-02 1.96017e-13 1.29689e-11 2 -6.905472597365060e-02 -6.905472597481509e-02 1.16449e-12 2.30415e-11 3 -1.960707797851597e-01 -1.960707797849213e-01 2.38393e-13 4.51128e-12 ----------------------------------------------------------------------------------------------------- 3 N 1 6.453692758796450e-03 6.453692757771481e-03 1.02497e-12 3.12947e-11 2 -1.902321032669690e-01 -1.902321032658527e-01 1.11636e-12 7.41640e-12 3 -2.608717058605473e-02 -2.608717058409085e-02 1.96388e-12 4.34384e-12 ----------------------------------------------------------------------------------------------------- 4 N 1 -1.484581315867859e-01 -1.484581315875825e-01 7.96557e-13 4.45285e-12 2 2.042693500887435e-02 2.042693500991710e-02 1.04275e-12 7.93476e-11 3 -2.961091517112735e-02 -2.961091517103656e-02 9.07954e-14 1.45970e-10 ----------------------------------------------------------------------------------------------------- 5 N 1 -5.654837673740270e-02 -5.654837673901738e-02 1.61468e-12 1.29523e-11 2 -9.656931583350106e-02 -9.656931583117591e-02 2.32515e-12 4.24746e-12 3 -9.600713812603691e-02 -9.600713812559918e-02 4.37733e-13 1.66749e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 1.140062196464710e-01 1.140062196446970e-01 1.77404e-12 1.74783e-10 2 9.462519938399300e-03 9.462519937444343e-03 9.54957e-13 1.94654e-12 3 -1.579003161759174e-01 -1.579003161743175e-01 1.59991e-12 1.10007e-11 ----------------------------------------------------------------------------------------------------- 7 N 1 9.401987165908915e-02 9.401987165981250e-02 7.23352e-13 1.89144e-11 2 -1.032033851574538e-01 -1.032033851578206e-01 3.66776e-13 8.23482e-12 3 -2.932852692612299e-02 -2.932852692607820e-02 4.47906e-14 2.89018e-12 ----------------------------------------------------------------------------------------------------- 8 N 1 1.134584947662958e-01 1.134584947656369e-01 6.58903e-13 1.60329e-11 2 -1.666460538850767e-01 -1.666460538818224e-01 3.25429e-12 1.46548e-11 3 5.378182212022851e-02 5.378182212252655e-02 2.29804e-12 2.62464e-12 ----------------------------------------------------------------------------------------------------- 9 N 1 -1.249057255174813e-01 -1.249057255147710e-01 2.71033e-12 4.59101e-12 2 1.338632536773335e-02 1.338632536899134e-02 1.25799e-12 9.06212e-12 3 -1.216325774528141e-01 -1.216325774525692e-01 2.44929e-13 2.20483e-10 ----------------------------------------------------------------------------------------------------- 10 N 1 -6.119592807681361e-02 -6.119592807664555e-02 1.68053e-13 1.32980e-12 2 1.019230377333026e-01 1.019230377323856e-01 9.17003e-13 5.29687e-11 3 -1.186422897354566e-01 -1.186422897362755e-01 8.18928e-13 1.63045e-10 ----------------------------------------------------------------------------------------------------- 11 N 1 -7.347905709501944e-02 -7.347905709207811e-02 2.94133e-12 8.93850e-12 2 8.717234135920043e-02 8.717234135940370e-02 2.03268e-13 1.67172e-11 3 6.801978969611591e-02 6.801978969547783e-02 6.38087e-13 6.82861e-12 ----------------------------------------------------------------------------------------------------- 12 N 1 -1.154469392555641e-01 -1.154469392561994e-01 6.35311e-13 4.18102e-12 2 9.683890171464796e-02 9.683890171440096e-02 2.46997e-13 2.33799e-12 3 -4.312988295557912e-02 -4.312988295606136e-02 4.82239e-13 1.56320e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 1.241812368146449e-01 1.241812368157255e-01 1.08069e-12 1.69066e-11 2 -3.189233088223471e-02 -3.189233088124496e-02 9.89743e-13 2.52033e-12 3 -1.148137901282571e-01 -1.148137901272625e-01 9.94524e-13 9.98464e-11 ----------------------------------------------------------------------------------------------------- 14 N 1 1.193104753452398e-01 1.193104753446719e-01 5.67851e-13 5.74265e-11 2 6.702802416341606e-02 6.702802416276808e-02 6.47982e-13 2.43745e-12 3 -1.099710253978220e-01 -1.099710253989415e-01 1.11952e-12 3.93041e-12 ----------------------------------------------------------------------------------------------------- 15 N 1 8.792480413094297e-02 8.792480413047217e-02 4.70804e-13 2.02072e-12 2 8.488507167670267e-02 8.488507167890821e-02 2.20554e-12 7.01789e-12 3 -1.149455799458524e-01 -1.149455799462812e-01 4.28796e-13 2.75351e-10 * ----------------------------------------------------------------------------------------------------- 16 N 1 3.469412919780193e-02 3.469412919651959e-02 1.28234e-12 2.29194e-10 * 2 1.050234514998539e-01 1.050234514981987e-01 1.65526e-12 5.75028e-12 3 4.169563851826003e-03 4.169563851879034e-03 5.30305e-14 6.98147e-12 ----------------------------------------------------------------------------------------------------- 17 N 1 -1.007892375116869e-01 -1.007892375104563e-01 1.23057e-12 7.12784e-12 2 -1.520576160191741e-01 -1.520576160177274e-01 1.44670e-12 3.75963e-12 3 -3.018095619506283e-02 -3.018095619617986e-02 1.11703e-12 3.08860e-12 ----------------------------------------------------------------------------------------------------- 18 N 1 3.986175712891009e-02 3.986175712946758e-02 5.57492e-13 6.00001e-12 2 4.003565601616513e-02 4.003565601550263e-02 6.62505e-13 9.51891e-13 3 2.802698702005166e-02 2.802698702009082e-02 3.91527e-14 1.26655e-12 ----------------------------------------------------------------------------------------------------- 19 N 1 4.796742306252575e-02 4.796742306281715e-02 2.91399e-13 2.78628e-10 * 2 -1.140543877597037e-01 -1.140543877599665e-01 2.62790e-13 1.43520e-11 3 1.103424512111869e-01 1.103424512107760e-01 4.10894e-13 4.78560e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 -1.165841103539955e-01 -1.165841103560030e-01 2.00748e-12 2.19479e-11 2 8.441764537700519e-02 8.441764537744988e-02 4.44686e-13 1.10229e-10 3 1.480199609276872e-01 1.480199609279262e-01 2.38976e-13 6.07972e-12 ----------------------------------------------------------------------------------------------------- 21 N 1 -3.667223221483158e-02 -3.667223221570396e-02 8.72379e-13 2.27442e-11 2 -1.568298755909832e-01 -1.568298755885808e-01 2.40244e-12 6.55431e-11 3 -4.043924964856400e-03 -4.043924967379771e-03 2.52337e-12 1.39579e-11 ----------------------------------------------------------------------------------------------------- 22 N 1 1.594712632438920e-01 1.594712632441447e-01 2.52687e-13 3.53106e-12 2 -3.058865012388923e-03 -3.058865011959483e-03 4.29440e-13 2.75859e-10 * 3 9.800310466549077e-03 9.800310469012686e-03 2.46361e-12 1.13414e-10 ----------------------------------------------------------------------------------------------------- 23 N 1 7.799588424448799e-02 7.799588424387849e-02 6.09499e-13 1.18102e-11 2 -6.675762282985555e-02 -6.675762282989221e-02 3.66651e-14 1.37554e-10 3 5.927380915427163e-02 5.927380915400289e-02 2.68743e-13 1.96262e-11 ----------------------------------------------------------------------------------------------------- 24 N 1 -5.711667616288754e-02 -5.711667616300248e-02 1.14943e-13 2.21927e-10 2 -3.949682018081244e-02 -3.949682018097521e-02 1.62773e-13 1.69861e-11 3 1.511471554099881e-01 1.511471554104011e-01 4.12920e-13 3.73904e-12 ----------------------------------------------------------------------------------------------------- 25 N 1 -1.784562468897616e-01 -1.784562468859110e-01 3.85053e-12 6.67194e-12 2 -1.160331913775226e-02 -1.160331913866951e-02 9.17249e-13 2.32813e-10 * 3 4.023988672410150e-02 4.023988672314589e-02 9.55611e-13 3.24581e-12 ----------------------------------------------------------------------------------------------------- 26 N 1 3.500650212627007e-02 3.500650212813302e-02 1.86295e-12 4.12681e-12 2 1.504550507174727e-01 1.504550507174166e-01 5.60663e-14 3.17687e-11 3 3.472285685717466e-02 3.472285685965366e-02 2.47900e-12 5.88416e-12 ----------------------------------------------------------------------------------------------------- 27 N 1 -2.922614781093323e-02 -2.922614780966797e-02 1.26526e-12 1.69698e-10 2 -5.751795930901868e-02 -5.751795931136992e-02 2.35124e-12 1.26284e-11 3 1.663232035842747e-01 1.663232035829071e-01 1.36760e-12 8.49440e-11 ----------------------------------------------------------------------------------------------------- 28 N 1 -8.580287829254746e-02 -8.580287829248884e-02 5.86198e-14 5.16848e-11 2 7.820366820284140e-02 7.820366820294014e-02 9.87405e-14 3.82623e-11 3 6.029240459308245e-02 6.029240459230885e-02 7.73603e-13 1.86481e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 1.237996281627162e-02 1.237996281591775e-02 3.53871e-13 3.12837e-12 2 1.111699946030849e-01 1.111699946035843e-01 4.99448e-13 4.13456e-11 3 9.229857276967618e-02 9.229857276712886e-02 2.54732e-12 1.98620e-11 ----------------------------------------------------------------------------------------------------- 30 N 1 1.150940270280692e-01 1.150940270274855e-01 5.83741e-13 1.95422e-11 2 1.469049229530807e-01 1.469049229533425e-01 2.61735e-13 8.48079e-11 3 2.716064650893341e-02 2.716064650824029e-02 6.93123e-13 3.21073e-11 ----------------------------------------------------------------------------------------------------- 31 N 1 1.109350997001478e-01 1.109350996984665e-01 1.68132e-12 5.86799e-11 2 -4.389432137896397e-02 -4.389432138084550e-02 1.88153e-12 4.57660e-12 3 1.018696340476539e-01 1.018696340478172e-01 1.63300e-13 7.19356e-11 ----------------------------------------------------------------------------------------------------- 32 N 1 -1.294773773897790e-02 -1.294773774099350e-02 2.01560e-12 7.96093e-12 2 1.616417926967467e-01 1.616417926991410e-01 2.39431e-12 6.61607e-12 3 1.172669418725608e-01 1.172669418736080e-01 1.04722e-12 3.92418e-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 = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 6.23990e-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 = Ti | a0 = 4.1226959228515625 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 3.589085716940097e-01 3.589085716945269e-01 5.17142e-13 6.38319e-11 2 2.900376390583319e-01 2.900376390555234e-01 2.80848e-12 5.83229e-11 3 4.737595784586643e-01 4.737595784589309e-01 2.66509e-13 1.13212e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 1.572268927476568e+00 1.572268927472451e+00 4.11648e-12 3.47966e-10 2 -1.104324227239153e+00 -1.104324227257012e+00 1.78590e-11 2.00285e-10 3 4.253088918602263e-01 4.253088918433408e-01 1.68855e-11 1.25931e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 -1.305280318060554e+00 -1.305280318012708e+00 4.78464e-11 1.95994e-10 2 3.587204290148200e-01 3.587204290009092e-01 1.39108e-11 1.33047e-10 3 7.332658917800720e-01 7.332658917823938e-01 2.32181e-12 1.02600e-09 * ----------------------------------------------------------------------------------------------------- 4 Ti 1 -7.755442004083954e-01 -7.755442004158459e-01 7.45048e-12 1.12972e-10 2 3.089163921940208e-01 3.089163921902058e-01 3.81495e-12 5.99577e-10 3 -1.257814608406105e+00 -1.257814608408440e+00 2.33524e-12 1.88939e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 8.781430359823502e-01 8.781430360225345e-01 4.01843e-11 4.35391e-11 2 2.456302049185523e-01 2.456302049096253e-01 8.92703e-12 1.35873e-10 3 -9.619315753582518e-01 -9.619315753454077e-01 1.28441e-11 8.54106e-12 ----------------------------------------------------------------------------------------------------- 6 Ti 1 1.010139258901826e+00 1.010139258871267e+00 3.05591e-11 4.37806e-09 * 2 -1.197371465115517e+00 -1.197371465101322e+00 1.41955e-11 5.08202e-11 3 1.191520986053739e-01 1.191520986080828e-01 2.70896e-12 5.49363e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -7.945809163959806e-01 -7.945809164128838e-01 1.69031e-11 2.36736e-10 2 9.732656423299735e-01 9.732656423289847e-01 9.88765e-13 3.84481e-11 3 2.990657273457923e-01 2.990657273655224e-01 1.97302e-11 6.45053e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 4.288770077073839e-01 4.288770076976622e-01 9.72167e-12 3.23693e-10 2 -9.021986880537085e-01 -9.021986879919754e-01 6.17331e-11 5.50173e-10 3 1.083223606047275e+00 1.083223605974005e+00 7.32705e-11 3.01968e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -9.555629144437057e-01 -9.555629145245245e-01 8.08188e-11 1.00381e-10 2 8.993346124250157e-01 8.993346124149231e-01 1.00926e-11 3.02335e-10 3 7.064405989100744e-01 7.064405988909054e-01 1.91690e-11 4.69328e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -1.080762004294938e-01 -1.080762004292367e-01 2.57044e-13 1.10328e-10 2 2.736935048331104e-02 2.736935047257997e-02 1.07311e-11 1.95523e-10 3 1.450173869135843e-01 1.450173868935792e-01 2.00052e-11 4.72741e-10 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -1.805192898635495e+00 -1.805192898585241e+00 5.02538e-11 1.06577e-10 2 8.582068543910613e-01 8.582068543421447e-01 4.89165e-11 7.37543e-10 3 -1.209898040905848e+00 -1.209898040941103e+00 3.52551e-11 1.75091e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 9.208398570870707e-01 9.208398571052334e-01 1.81627e-11 2.48884e-10 2 -9.382802598959479e-01 -9.382802598921890e-01 3.75888e-12 5.36752e-11 3 -1.549187677012217e-01 -1.549187677046614e-01 3.43972e-12 2.87666e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -9.336715669868639e-01 -9.336715669998022e-01 1.29383e-11 7.77642e-11 2 1.162524799051788e+00 1.162524799019273e+00 3.25151e-11 5.34929e-10 3 3.324837577673992e-01 3.324837577473433e-01 2.00559e-11 6.74898e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -1.539023092529894e-01 -1.539023092656180e-01 1.26286e-11 1.73542e-10 2 -3.099665578620373e-01 -3.099665578718266e-01 9.78934e-12 1.62771e-10 3 6.327704622331477e-01 6.327704622413078e-01 8.16014e-12 7.63213e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -4.523102035831384e-01 -4.523102035829781e-01 1.60372e-13 3.83831e-09 * 2 -2.973100342133731e-01 -2.973100342715708e-01 5.81977e-11 1.74136e-10 3 -1.786509168249527e+00 -1.786509168279890e+00 3.03633e-11 6.50777e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 8.080667434266202e-01 8.080667434149238e-01 1.16964e-11 2.05693e-10 2 -1.674986799902070e-01 -1.674986799530026e-01 3.72044e-11 2.11690e-10 3 -4.327792446682231e-01 -4.327792445723377e-01 9.58854e-11 8.73702e-10 ----------------------------------------------------------------------------------------------------- 17 Ti 1 5.553593727692251e-01 5.553593727614339e-01 7.79121e-12 1.17499e-09 * 2 -1.558561246056606e-01 -1.558561246225886e-01 1.69280e-11 2.26089e-10 3 3.145851092380820e-01 3.145851092514235e-01 1.33414e-11 2.55053e-09 * ----------------------------------------------------------------------------------------------------- 18 Ti 1 2.374413997134872e+00 2.374413997136736e+00 1.86429e-12 5.64477e-11 2 -7.822690609631774e-01 -7.822690609911472e-01 2.79698e-11 2.30494e-10 3 -3.591497640360349e-01 -3.591497640256775e-01 1.03574e-11 6.72365e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -7.063859715912141e-01 -7.063859715905131e-01 7.00995e-13 8.67751e-10 2 -2.017491701773894e-01 -2.017491701833368e-01 5.94735e-12 6.77242e-09 * 3 -6.532950847442232e-01 -6.532950847760478e-01 3.18247e-11 8.08568e-11 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -1.015872872683488e+00 -1.015872872675173e+00 8.31446e-12 2.74264e-10 2 -4.829985958399088e-01 -4.829985958303287e-01 9.58017e-12 4.24595e-11 3 1.219766011943289e+00 1.219766011956090e+00 1.28009e-11 1.76234e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 -1.107655356943463e-01 -1.107655356495128e-01 4.48335e-11 1.96299e-10 2 -3.134196298195022e-01 -3.134196298671493e-01 4.76471e-11 4.72960e-11 3 -1.102324635287718e+00 -1.102324635274776e+00 1.29423e-11 2.33756e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -4.399227284231011e-01 -4.399227284573249e-01 3.42238e-11 1.20841e-10 2 -2.008853879430183e+00 -2.008853879415792e+00 1.43903e-11 8.55995e-11 3 -7.788320345910846e-01 -7.788320346082082e-01 1.71235e-11 1.25027e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 3.247800519333812e-01 3.247800519362466e-01 2.86549e-12 2.54512e-10 2 5.379632340694759e-01 5.379632340378232e-01 3.16527e-11 2.31176e-10 3 -1.756561015421224e-01 -1.756561016105289e-01 6.84064e-11 2.87823e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.985142116931806e-01 1.985142117132727e-01 2.00921e-11 3.09771e-10 2 1.806451790180953e+00 1.806451790222781e+00 4.18279e-11 3.43815e-10 3 5.092351470094068e-01 5.092351470193123e-01 9.90552e-12 7.40870e-11 ----------------------------------------------------------------------------------------------------- 25 Ti 1 2.794692894256160e-01 2.794692894323610e-01 6.74505e-12 4.19612e-10 2 -5.102358317984750e-01 -5.102358318452658e-01 4.67908e-11 2.68748e-10 3 -1.919868118132818e+00 -1.919868118070891e+00 6.19274e-11 1.58408e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -2.723696276657547e+00 -2.723696276506057e+00 1.51490e-10 4.81981e-10 2 1.914780984013165e+00 1.914780984132813e+00 1.19648e-10 4.53668e-10 3 -3.755498140581481e-01 -3.755498140986409e-01 4.04927e-11 2.65088e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -1.081328414311534e+00 -1.081328414336014e+00 2.44795e-11 1.10774e-10 2 -1.118063429338537e+00 -1.118063429363075e+00 2.45379e-11 1.64985e-10 3 9.514150439613138e-01 9.514150438360598e-01 1.25254e-10 1.39319e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 2.399738794722601e-01 2.399738794834725e-01 1.12124e-11 4.72433e-10 2 9.510938010334921e-01 9.510938010639817e-01 3.04896e-11 1.87505e-10 3 8.864077745666470e-01 8.864077745823893e-01 1.57423e-11 1.16758e-10 ----------------------------------------------------------------------------------------------------- 29 Ti 1 2.433949772770882e+00 2.433949772706195e+00 6.46869e-11 3.14908e-10 2 -2.210309866587442e+00 -2.210309866583315e+00 4.12692e-12 4.66400e-11 3 1.076957042014447e-01 1.076957042158503e-01 1.44056e-11 1.91859e-09 * ----------------------------------------------------------------------------------------------------- 30 Ti 1 -7.002063788724255e-01 -7.002063788555672e-01 1.68583e-11 8.38692e-11 2 3.742484164428893e-01 3.742484164046295e-01 3.82598e-11 4.47636e-10 3 6.390421437884001e-01 6.390421437859516e-01 2.44849e-12 4.05375e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -5.306603287715566e-01 -5.306603287604886e-01 1.10679e-11 1.45164e-10 2 8.421802859023956e-01 8.421802859027567e-01 3.61156e-13 7.28582e-11 3 7.049692877773304e-01 7.049692877756569e-01 1.67344e-12 1.82110e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 2.209256057726583e+00 2.209256057730017e+00 3.43459e-12 1.24599e-10 2 1.149981065420975e+00 1.149981065411880e+00 9.09495e-12 7.78522e-11 3 8.849227352738019e-01 8.849227352557444e-01 1.80576e-11 5.55480e-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 = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 4.04760e-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 = Al N Ti | a0 = 3.813416680389464 | (Configuration in file "config-AlNTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.679124788560747e+00 2.679124788557819e+00 2.92832e-12 2.48849e-10 2 -1.655709993094157e+00 -1.655709993091066e+00 3.09064e-12 3.37685e-09 * 3 1.517259537164692e+00 1.517259537165619e+00 9.26814e-13 2.60425e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 2.617829360975060e+00 2.617829360967022e+00 8.03801e-12 8.28089e-11 2 -3.325512529107625e-01 -3.325512529067017e-01 4.06086e-12 1.91007e-10 3 -8.717156862704344e-01 -8.717156862210007e-01 4.94337e-11 1.84157e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -1.562737331036070e-01 -1.562737330832751e-01 2.03319e-11 7.17644e-10 2 -6.880195837714952e-01 -6.880195837577939e-01 1.37013e-11 1.63965e-10 3 -3.514222353829293e+00 -3.514222353845878e+00 1.65850e-11 9.86624e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -3.555788959187893e+00 -3.555788959180061e+00 7.83240e-12 1.29752e-10 2 3.028392735849189e+00 3.028392735846972e+00 2.21689e-12 3.36899e-04 * 3 2.740999836948992e-01 2.740999836834949e-01 1.14043e-11 2.12169e-08 * ----------------------------------------------------------------------------------------------------- 5 Ti 1 1.850083016784832e+00 1.850083016797678e+00 1.28457e-11 5.83031e-11 2 2.442088139005417e+00 2.442088139008252e+00 2.83462e-12 7.70815e-11 3 3.876418918330449e+00 3.876418918330372e+00 7.63833e-14 1.58613e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 1.282100382046339e+00 1.282100382112305e+00 6.59661e-11 1.34740e-10 2 -3.390042044770674e+00 -3.390042044741154e+00 2.95204e-11 1.69520e-10 3 -3.504760615781671e+00 -3.504760615727955e+00 5.37157e-11 8.40923e-11 ----------------------------------------------------------------------------------------------------- 7 N 1 -9.865952985760837e-01 -9.865952985802171e-01 4.13336e-12 1.02006e-10 2 -2.335618785979387e+00 -2.335618785957088e+00 2.22991e-11 1.45805e-10 3 2.116526014215376e+00 2.116526014236435e+00 2.10592e-11 1.72804e-10 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.562346196012438e+00 -1.562346196004946e+00 7.49201e-12 2.00743e-10 2 -2.650432627510623e+00 -2.650432627522319e+00 1.16960e-11 2.13300e-10 3 -9.773194435569952e-01 -9.773194435082412e-01 4.87540e-11 4.32928e-10 ----------------------------------------------------------------------------------------------------- 9 N 1 1.543361504940896e+00 1.543361504944250e+00 3.35421e-12 1.18863e-11 2 3.300995837824375e-02 3.300995837488792e-02 3.35583e-12 3.20233e-11 3 5.641410169389614e+00 5.641410169357458e+00 3.21556e-11 1.57956e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 4.025101802055953e+00 4.025101802060361e+00 4.40892e-12 7.84093e-11 2 2.656259068396882e+00 2.656259068408380e+00 1.14984e-11 1.54804e-10 3 -4.246714043247943e+00 -4.246714043239377e+00 8.56559e-12 1.28339e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -1.907298554352249e+00 -1.907298554383283e+00 3.10341e-11 4.92224e-10 2 -4.541557539899547e+00 -4.541557539922445e+00 2.28981e-11 7.49782e-11 3 6.497474574097578e-01 6.497474574126314e-01 2.87359e-12 6.48570e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.763126423225277e+00 -1.763126423209094e+00 1.61833e-11 4.56077e-11 2 -2.614401786953698e+00 -2.614401786934028e+00 1.96700e-11 1.49155e-10 3 -1.127178137697701e-01 -1.127178137869321e-01 1.71620e-11 6.57588e-11 ----------------------------------------------------------------------------------------------------- 13 N 1 -6.576728224477844e+00 -6.576728224449677e+00 2.81677e-11 1.10427e-10 2 4.392364027945707e+00 4.392364027900282e+00 4.54250e-11 2.39372e-10 3 -1.870418906617699e+00 -1.870418906558707e+00 5.89915e-11 1.41347e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 -5.179250008533538e-01 -5.179250008711387e-01 1.77849e-11 9.73954e-12 2 1.968901105265940e+00 1.968901105257653e+00 8.28759e-12 1.03698e-10 3 4.622613976824349e-01 4.622613976819057e-01 5.29188e-13 6.64648e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 1.699376768038781e+00 1.699376768144307e+00 1.05526e-10 3.73195e-10 2 1.087135778893009e+00 1.087135778902464e+00 9.45510e-12 1.12117e-10 3 5.667277248977904e+00 5.667277249027294e+00 4.93898e-11 2.01132e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 2.676559852696823e+00 2.676559852704720e+00 7.89724e-12 8.99227e-11 2 -9.190194910799787e-01 -9.190194910804410e-01 4.62297e-13 9.50046e-11 3 -9.714148168175631e-01 -9.714148169087334e-01 9.11703e-11 2.69123e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -7.050834864500528e-01 -7.050834864419514e-01 8.10141e-12 4.09983e-11 2 1.825529198901024e+00 1.825529198901221e+00 1.96954e-13 1.73666e-11 3 2.357844975857912e+00 2.357844975875044e+00 1.71325e-11 1.75719e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 4.523866473257899e+00 4.523866473217279e+00 4.06208e-11 2.87206e-10 2 -3.627785152307012e+00 -3.627785152306975e+00 3.64153e-14 2.55407e-10 3 -1.426135384933553e+00 -1.426135384954189e+00 2.06357e-11 1.02548e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 -2.089310474135438e-01 -2.089310474168423e-01 3.29850e-12 1.60473e-10 2 4.446593600093030e-01 4.446593599749773e-01 3.43257e-11 1.08407e-10 3 -1.647661000419296e+00 -1.647661000408180e+00 1.11158e-11 7.95102e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.294239394200630e+00 -1.294239394190556e+00 1.00733e-11 6.45930e-11 2 -2.438567559651558e+00 -2.438567559677506e+00 2.59481e-11 1.01730e-10 3 2.124012822865363e+00 2.124012822834604e+00 3.07590e-11 4.23658e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 -1.573630649303557e+00 -1.573630649327969e+00 2.44120e-11 6.12686e-10 2 9.937421211635651e-01 9.937421211614720e-01 2.09310e-12 3.48954e-10 3 -4.536367673408797e+00 -4.536367673358031e+00 5.07656e-11 4.56360e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -7.510656667956204e-01 -7.510656667914488e-01 4.17155e-12 2.34502e-10 2 1.741375437778050e+00 1.741375437777747e+00 3.03535e-13 1.52067e-10 3 -4.152630191800796e+00 -4.152630191837845e+00 3.70495e-11 9.47450e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.105934196920412e+00 2.105934196945685e+00 2.52731e-11 7.52423e-10 2 -2.660245817107921e+00 -2.660245817117913e+00 9.99245e-12 1.75768e-10 3 9.785698353143001e-01 9.785698352316077e-01 8.26924e-11 7.69119e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.703343631340009e+00 -2.703343631269358e+00 7.06510e-11 1.30289e-09 * 2 2.528197767140496e+00 2.528197767195671e+00 5.51745e-11 1.16374e-08 * 3 2.080643935326069e+00 2.080643935396906e+00 7.08367e-11 5.18014e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.539808166153096e+00 -1.539808166169911e+00 1.68152e-11 5.09703e-11 2 2.715173508952762e-01 2.715173508751108e-01 2.01654e-11 2.01246e-09 * 3 -2.643486951380305e+00 -2.643486951453275e+00 7.29701e-11 2.89363e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 4.023643725805283e+00 4.023643725752626e+00 5.26574e-11 2.88257e-09 * 2 8.478770294463996e-01 8.478770294503203e-01 3.92064e-12 4.42099e-11 3 -2.209569425789278e+00 -2.209569425778541e+00 1.07367e-11 1.28941e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 3.389972319796643e+00 3.389972319791226e+00 5.41700e-12 2.84417e-10 2 6.877875815262762e-01 6.877875815517257e-01 2.54495e-11 1.83854e-08 * 3 1.632300239988884e+00 1.632300239996232e+00 7.34746e-12 1.11257e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.805180838489151e+00 -1.805180838483223e+00 5.92792e-12 9.52436e-11 2 1.492742956903244e+00 1.492742956903375e+00 1.30340e-13 4.64121e-09 * 3 2.321698428101257e+00 2.321698428111252e+00 9.99512e-12 5.33658e-09 * ----------------------------------------------------------------------------------------------------- 29 N 1 -1.764970929902017e+00 -1.764970929844323e+00 5.76941e-11 4.98725e-10 2 2.756307562131047e+00 2.756307562111026e+00 2.00204e-11 1.04810e-09 3 1.225828778659239e+00 1.225828778658533e+00 7.05436e-13 1.49528e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 -1.448064493961988e+00 -1.448064493954244e+00 7.74469e-12 1.62186e-10 2 -2.747830244033330e+00 -2.747830243999402e+00 3.39284e-11 1.64152e-10 3 -1.081834671345672e-02 -1.081834676009875e-02 4.66420e-11 6.21438e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -1.272762732656466e+00 -1.272762732659575e+00 3.10885e-12 1.06831e-10 2 1.794695927769268e+00 1.794695927802876e+00 3.36082e-11 1.24732e-10 3 -8.436473998217444e-01 -8.436473998354169e-01 1.36725e-11 1.39261e-10 ----------------------------------------------------------------------------------------------------- 32 N 1 -3.237907654247887e-01 -3.237907654261237e-01 1.33504e-12 1.67412e-10 2 -3.908012283281933e-01 -3.908012283290504e-01 8.57092e-13 9.53485e-11 3 6.137003111804472e-01 6.137003111624260e-01 1.80213e-11 9.98974e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 4.31138e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.31138e-09 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 4.31138e-09 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.