!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 Supported species : Co Cr Cu Fe Ni 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 = Co | a0 = 3.5500001907348646 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 5.899209128186619e-01 5.899209120571545e-01 7.61507e-10 2.75341e-09 2 -9.259097720431603e-01 -9.259097725655253e-01 5.22365e-10 9.21802e-10 3 -8.249417958191463e-01 -8.249417961325511e-01 3.13405e-10 2.32221e-09 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.776062506015420e+00 -1.776062506193474e+00 1.78054e-10 2.19111e-09 2 2.663435173259935e+00 2.663435173007989e+00 2.51946e-10 3.39484e-09 3 1.431730917100946e+00 1.431730917508075e+00 4.07129e-10 1.01470e-09 ----------------------------------------------------------------------------------------------------- 3 Co 1 1.128795700442578e+00 1.128795700224675e+00 2.17903e-10 2.73084e-09 2 -6.315097879594046e-01 -6.315097871096604e-01 8.49744e-10 7.13814e-10 3 -1.476821502249106e+00 -1.476821502223107e+00 2.59990e-11 6.61429e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.235014219566346e+00 1.235014219541053e+00 2.52938e-11 2.30530e-09 2 1.292521886408415e+00 1.292521886248116e+00 1.60299e-10 1.93613e-09 3 1.337407798905085e+00 1.337407798858684e+00 4.64004e-11 7.35943e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 1.201285527460168e+00 1.201285527481654e+00 2.14866e-11 6.37151e-10 2 -1.331826259221684e+00 -1.331826259145092e+00 7.65916e-11 1.52293e-09 3 9.004950781349709e-01 9.004950780996023e-01 3.53686e-11 5.18502e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 -1.042555892819254e+00 -1.042555892748610e+00 7.06442e-11 6.03042e-09 2 1.123139550856562e+00 1.123139550841648e+00 1.49143e-11 1.48236e-09 3 1.016898941055724e+00 1.016898941132769e+00 7.70444e-11 4.16116e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 2.066318893833376e+00 2.066318893805151e+00 2.82254e-11 2.66353e-09 2 -4.902011920869045e+00 -4.902011920709486e+00 1.59559e-10 7.69937e-10 3 -5.807989940479705e+00 -5.807989940320914e+00 1.58791e-10 1.63658e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 -3.762287815274702e+00 -3.762287815368747e+00 9.40452e-11 4.94160e-09 2 -2.206318161832857e+00 -2.206318161302601e+00 5.30256e-10 2.36747e-09 3 -1.951656270720223e+00 -1.951656271313343e+00 5.93120e-10 8.06975e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 6.210858573878144e-01 6.210858565671916e-01 8.20623e-10 7.39132e-08 * 2 -1.883528730388566e+00 -1.883528731341777e+00 9.53211e-10 3.48465e-09 3 -4.098474354088096e-01 -4.098474356832909e-01 2.74481e-10 8.86705e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -5.514959997366178e-01 -5.514959998372622e-01 1.00644e-10 4.54537e-09 2 1.122580412469401e+00 1.122580412565091e+00 9.56892e-11 1.02096e-09 3 -4.263994635577523e+00 -4.263994634881580e+00 6.95943e-10 2.76491e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 1.809821335091162e+00 1.809821335116395e+00 2.52327e-11 2.02828e-09 2 -3.442438217534903e+00 -3.442438217962951e+00 4.28048e-10 2.47575e-09 3 -6.491677639965620e-01 -6.491677642478538e-01 2.51292e-10 1.87305e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.559870216442783e+00 -1.559870215923710e+00 5.19073e-10 1.73114e-09 2 3.909823004292293e+00 3.909823003853978e+00 4.38315e-10 5.63743e-09 3 6.162679529977809e-01 6.162679531067623e-01 1.08981e-10 7.25345e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 -3.679305267863725e+00 -3.679305268051917e+00 1.88193e-10 4.36739e-09 2 -5.393130921393719e+00 -5.393130921423745e+00 3.00258e-11 1.11775e-06 * 3 -6.698363760088473e+00 -6.698363759557534e+00 5.30939e-10 1.16566e-09 ----------------------------------------------------------------------------------------------------- 14 Co 1 9.446349033790923e-01 9.446349030246867e-01 3.54406e-10 2.90684e-09 2 1.777310425114603e+00 1.777310425134829e+00 2.02265e-11 1.32932e-09 3 2.286504568467071e-01 2.286504567762094e-01 7.04977e-11 7.42957e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 6.484506065695842e+00 6.484506066416032e+00 7.20190e-10 1.30840e-09 2 -1.692694368977544e+00 -1.692694369234553e+00 2.57010e-10 1.03989e-09 3 1.551466750085625e+00 1.551466750248391e+00 1.62766e-10 4.44541e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.844029492668638e+00 1.844029494479749e+00 1.81111e-09 5.20051e-09 2 4.781818819653166e+00 4.781818819420552e+00 2.32614e-10 3.23730e-09 3 4.156867115941412e+00 4.156867116285568e+00 3.44156e-10 2.18552e-08 * ----------------------------------------------------------------------------------------------------- 17 Co 1 -2.552512337964117e+00 -2.552512338056906e+00 9.27893e-11 2.47834e-09 2 4.005651896096759e-01 4.005651875089909e-01 2.10068e-09 4.20667e-09 3 -2.381457924773374e+00 -2.381457927808140e+00 3.03477e-09 1.38329e-08 * ----------------------------------------------------------------------------------------------------- 18 Co 1 -2.641067584576689e-01 -2.641067588000474e-01 3.42378e-10 4.87240e-10 2 5.040518974387460e+00 5.040518973833673e+00 5.53787e-10 1.07772e-09 3 2.159280706513815e-01 2.159280709013674e-01 2.49986e-10 1.02062e-09 ----------------------------------------------------------------------------------------------------- 19 Co 1 2.559702984112464e+00 2.559702983887406e+00 2.25057e-10 1.93179e-09 2 -2.152132213972263e+00 -2.152132213794995e+00 1.77268e-10 2.80299e-09 3 3.081936893716112e+00 3.081936893750061e+00 3.39493e-11 2.26259e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 8.813326687027606e-01 8.813326687794110e-01 7.66504e-11 1.49505e-09 2 1.541075393017054e+00 1.541075392893421e+00 1.23633e-10 2.00436e-09 3 -8.104511034417324e-01 -8.104511036641193e-01 2.22387e-10 1.92458e-09 ----------------------------------------------------------------------------------------------------- 21 Co 1 -4.377021471480937e+00 -4.377021470804872e+00 6.76065e-10 1.30027e-09 2 -1.286486549964155e+00 -1.286486550193363e+00 2.29208e-10 2.80687e-09 3 2.092610192269468e+00 2.092610192459219e+00 1.89751e-10 1.40416e-08 * ----------------------------------------------------------------------------------------------------- 22 Co 1 2.351501043951483e+00 2.351501043725526e+00 2.25957e-10 2.62371e-09 2 6.287111496941096e+00 6.287111497217000e+00 2.75905e-10 1.35610e-08 * 3 4.155430770704301e+00 4.155430770406916e+00 2.97385e-10 2.23279e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.344759396196187e-01 -6.344759395524543e-01 6.71644e-11 8.44245e-11 2 7.515697786705119e-01 7.515697787309069e-01 6.03950e-11 1.59057e-09 3 -4.803782468272452e-01 -4.803782467613740e-01 6.58711e-11 1.39075e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 6.038873374200577e-01 6.038873377263876e-01 3.06330e-10 1.38035e-09 2 1.335070964856011e+00 1.335070964774956e+00 8.10549e-11 1.47954e-09 3 -1.276180116586617e+00 -1.276180116257614e+00 3.29003e-10 1.18376e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.798066522615509e+00 -1.798066523904805e+00 1.28930e-09 7.70132e-09 2 -2.740016383041371e+00 -2.740016382242515e+00 7.98856e-10 7.22602e-09 3 5.172247806666320e+00 5.172247805643435e+00 1.02288e-09 1.09110e-09 ----------------------------------------------------------------------------------------------------- 26 Co 1 -2.208947132047113e+00 -2.208947132150628e+00 1.03515e-10 7.31390e-09 2 1.855955836473996e+00 1.855955836620808e+00 1.46813e-10 1.24501e-08 * 3 -2.734753053038796e+00 -2.734753053667162e+00 6.28367e-10 2.15125e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.958404752197296e+00 1.958404752113376e+00 8.39204e-11 7.39750e-10 2 -7.591490085197648e+00 -7.591490085201052e+00 3.40350e-12 1.08452e-09 3 -1.874294439474615e-01 -1.874294439535416e-01 6.08003e-12 1.92765e-09 ----------------------------------------------------------------------------------------------------- 28 Co 1 -3.060927999328835e+00 -3.060927999279053e+00 4.97815e-11 4.94779e-10 2 3.026101707105802e+00 3.026101706121089e+00 9.84713e-10 4.31289e-09 3 -5.496630880870297e-01 -5.496630868584857e-01 1.22854e-09 1.39885e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -2.240208906012925e+00 -2.240208905566678e+00 4.46247e-10 2.20667e-09 2 -1.884955284657475e+00 -1.884955284203528e+00 4.53947e-10 1.02503e-09 3 1.559042916689781e+00 1.559042916892984e+00 2.03203e-10 2.32225e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.379832471311591e-01 -7.379832469507231e-01 1.80436e-10 1.72711e-08 * 2 1.416731524440543e+00 1.416731524627124e+00 1.86581e-10 7.71267e-10 3 1.047218271265537e+00 1.047218271284632e+00 1.90952e-11 1.24655e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 2.073594700959427e+00 2.073594700446234e+00 5.13193e-10 6.88129e-10 2 -2.384649617606484e+00 -2.384649616888093e+00 7.18391e-10 2.34914e-09 3 7.541325486772559e-01 7.541325483693962e-01 3.07860e-10 3.25584e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.891991617123217e+00 1.891991618022277e+00 8.99060e-10 4.16062e-09 2 2.123768137103754e+00 2.123768136784712e+00 3.19043e-10 5.96475e-10 3 1.184763599333393e+00 1.184763599142630e+00 1.90763e-10 2.52123e-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 = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 5.24430e-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 = Cr | a0 = 3.5299999237060566 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 4.856385654959327e-01 4.856385656413564e-01 1.45424e-10 9.81931e-10 2 -4.549824362196982e-01 -4.549824354937470e-01 7.25951e-10 1.56321e-09 3 -5.920187961518582e-01 -5.920187962189850e-01 6.71269e-11 3.03398e-09 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -4.450000444343555e+00 -4.450000444719866e+00 3.76311e-10 2.76222e-09 2 -3.092811093084053e-02 -3.092811128524536e-02 3.54405e-10 7.82976e-10 3 5.393472732020638e-01 5.393472740637498e-01 8.61686e-10 1.14874e-09 ----------------------------------------------------------------------------------------------------- 3 Cr 1 1.597387761688245e+00 1.597387761753220e+00 6.49749e-11 2.22057e-09 2 1.032006595368681e+00 1.032006596105420e+00 7.36739e-10 1.03034e-09 3 -1.131378689990215e+00 -1.131378690085193e+00 9.49778e-11 1.45201e-09 ----------------------------------------------------------------------------------------------------- 4 Cr 1 7.168651397079608e-01 7.168651394169154e-01 2.91045e-10 2.83826e-09 2 1.103709801277338e+00 1.103709801213218e+00 6.41192e-11 3.31914e-09 3 1.315561247221662e+00 1.315561245922017e+00 1.29964e-09 1.59758e-09 ----------------------------------------------------------------------------------------------------- 5 Cr 1 3.186168328436314e-02 3.186168343559655e-02 1.51233e-10 1.13990e-09 2 -2.009553242572641e+00 -2.009553242526272e+00 4.63696e-11 7.65250e-10 3 5.855584770720823e-01 5.855584754788299e-01 1.59325e-09 7.56934e-09 ----------------------------------------------------------------------------------------------------- 6 Cr 1 9.196411074488688e-01 9.196411082314878e-01 7.82619e-10 1.64035e-09 2 2.585596809002230e+00 2.585596809043259e+00 4.10285e-11 7.25811e-10 3 -1.798428346642139e+00 -1.798428347150660e+00 5.08521e-10 3.23986e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -4.952736001122713e-01 -4.952736001040113e-01 8.26006e-12 1.22398e-09 2 -1.609784080552507e+00 -1.609784080654433e+00 1.01926e-10 2.75444e-09 3 2.394404532280230e+00 2.394404532218436e+00 6.17941e-11 2.37107e-09 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -1.159370953800789e+00 -1.159370954238819e+00 4.38031e-10 2.24013e-09 2 1.451213958683088e+00 1.451213958438633e+00 2.44455e-10 4.97046e-09 3 -3.275679448263524e+00 -3.275679447753640e+00 5.09884e-10 3.02375e-09 ----------------------------------------------------------------------------------------------------- 9 Cr 1 5.286566456630948e-01 5.286566458466312e-01 1.83536e-10 6.11534e-10 2 -1.022901507390030e+00 -1.022901507350053e+00 3.99774e-11 5.43427e-10 3 6.432661253415022e-01 6.432661252952093e-01 4.62929e-11 1.09972e-09 ----------------------------------------------------------------------------------------------------- 10 Cr 1 2.722822808780888e+00 2.722822808459296e+00 3.21592e-10 2.38548e-09 2 -5.063936285674612e-01 -5.063936289006230e-01 3.33162e-10 1.33179e-09 3 -1.393049697399997e+00 -1.393049698356506e+00 9.56509e-10 1.61171e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 5.395508510784174e-01 5.395508508395598e-01 2.38858e-10 2.63385e-09 2 -2.293862226297563e-01 -2.293862254004624e-01 2.77071e-09 2.61867e-09 3 1.117154498786352e+00 1.117154499282388e+00 4.96036e-10 1.70687e-09 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -8.747413263920111e-01 -8.747413262574649e-01 1.34546e-10 3.69457e-10 2 -7.204697564380066e-02 -7.204697547738124e-02 1.66419e-10 1.99109e-09 3 2.253311353581995e+00 2.253311353541986e+00 4.00093e-11 1.85010e-09 ----------------------------------------------------------------------------------------------------- 13 Cr 1 8.634297710279178e-02 8.634297700873164e-02 9.40601e-11 1.45171e-09 2 2.633802215985567e+00 2.633802216208718e+00 2.23150e-10 5.04937e-09 3 -1.723083358743904e+00 -1.723083357713534e+00 1.03037e-09 9.59796e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -9.934220145293780e-01 -9.934220143820607e-01 1.47317e-10 9.44685e-10 2 -1.470006300219810e+00 -1.470006300012024e+00 2.07786e-10 2.65582e-09 3 9.976587188818037e-01 9.976587189134291e-01 3.16254e-11 8.22259e-09 * ----------------------------------------------------------------------------------------------------- 15 Cr 1 4.103258297084925e+00 4.103258297260493e+00 1.75568e-10 2.86389e-09 2 -2.068658314271878e-01 -2.068658315197476e-01 9.25598e-11 7.30964e-10 3 1.782835057219448e+00 1.782835057127282e+00 9.21665e-11 1.91665e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 -2.473594517338572e+00 -2.473594517292080e+00 4.64917e-11 3.21103e-09 2 1.846410445428996e+00 1.846410445201963e+00 2.27033e-10 2.30950e-09 3 3.153212910203365e-01 3.153212911611011e-01 1.40765e-10 2.64555e-09 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -1.991201290087866e-01 -1.991201287501834e-01 2.58603e-10 2.94838e-09 2 6.588142615648881e-01 6.588142616726098e-01 1.07722e-10 1.45715e-09 3 1.064118876427019e+00 1.064118876508138e+00 8.11182e-11 2.59881e-09 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.125242689144267e+00 2.125242689095328e+00 4.89386e-11 3.48152e-09 2 -2.858286029558958e-01 -2.858286028962094e-01 5.96865e-11 1.09313e-09 3 -2.382771704918260e+00 -2.382771705175750e+00 2.57490e-10 4.06994e-09 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -2.072851005569952e+00 -2.072851005573644e+00 3.69171e-12 1.74657e-09 2 -1.051864237238920e+00 -1.051864238043553e+00 8.04633e-10 2.70789e-09 3 -9.159925988717210e-01 -9.159925989308799e-01 5.91589e-11 9.33704e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -6.212265688970738e-01 -6.212265682213757e-01 6.75698e-10 2.53406e-09 2 1.254157527306370e-01 1.254157527884995e-01 5.78625e-11 4.12584e-09 3 9.949264896016159e-01 9.949264899773438e-01 3.75728e-10 1.67593e-09 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.789300307627596e+00 -1.789300306564290e+00 1.06331e-09 5.78115e-09 2 -5.622119320598866e+00 -5.622119319063030e+00 1.53584e-09 5.89754e-10 3 1.051175599647844e+00 1.051175600583448e+00 9.35604e-10 4.46014e-09 ----------------------------------------------------------------------------------------------------- 22 Cr 1 5.968159692747686e+00 5.968159692048290e+00 6.99396e-10 2.28883e-09 2 -1.951773329823075e+00 -1.951773329964113e+00 1.41038e-10 1.84346e-09 3 -2.367940585935044e+00 -2.367940585782572e+00 1.52473e-10 2.10395e-09 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -1.297668610238535e+00 -1.297668611302984e+00 1.06445e-09 5.30893e-09 2 9.475089741086343e-01 9.475089740921266e-01 1.65077e-11 1.03999e-09 3 -1.150287713140614e+00 -1.150287713060667e+00 7.99465e-11 9.33340e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 4.734880237369889e-02 4.734880238681011e-02 1.31112e-11 4.75061e-09 2 3.172960048163912e+00 3.172960048420896e+00 2.56984e-10 1.39766e-09 3 2.501571660759815e+00 2.501571660440895e+00 3.18920e-10 1.23740e-09 ----------------------------------------------------------------------------------------------------- 25 Cr 1 9.660658316642050e-01 9.660658315607713e-01 1.03434e-10 6.85105e-10 2 -7.559419736688062e-01 -7.559419734993159e-01 1.69490e-10 5.71447e-09 3 1.092499995521803e-01 1.092499996728750e-01 1.20695e-10 3.40718e-09 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -9.000434019474657e-01 -9.000434016726735e-01 2.74792e-10 2.47242e-09 2 -5.364558006351128e-01 -5.364558008038328e-01 1.68720e-10 1.36664e-10 3 -5.274611825697027e+00 -5.274611825767575e+00 7.05480e-11 1.03867e-09 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -2.018426659324984e+00 -2.018426659157379e+00 1.67605e-10 7.60168e-10 2 -1.832069543510777e+00 -1.832069543371537e+00 1.39240e-10 1.91520e-10 3 -3.355639608478197e-01 -3.355639607647408e-01 8.30789e-11 1.50981e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -7.098582935434369e-01 -7.098582939069648e-01 3.63528e-10 1.24331e-10 2 -7.361574695327645e-01 -7.361574694136090e-01 1.19155e-10 3.91589e-09 3 1.225766283065918e+00 1.225766282951629e+00 1.14289e-10 1.17379e-09 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -3.888265706880099e+00 -3.888265706766257e+00 1.13842e-10 6.58719e-10 2 3.188733279272293e+00 3.188733279596467e+00 3.24174e-10 2.43436e-09 3 1.481018914814756e-01 1.481018916140596e-01 1.32584e-10 1.09894e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -1.238963960448153e+00 -1.238963960086319e+00 3.61834e-10 3.47215e-09 2 -1.570009390097100e-01 -1.570009398205736e-01 8.10864e-10 3.59679e-10 3 -9.833336260762380e-01 -9.833336261833409e-01 1.07103e-10 2.53807e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 1.921404418012285e-02 1.921404436748831e-02 1.87365e-10 2.45519e-09 2 7.663517743583264e-01 7.663517741742142e-01 1.84112e-10 1.98807e-09 3 2.723796502854733e+00 2.723796502933070e+00 7.83369e-11 2.30746e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 4.324070602557193e+00 4.324070602550957e+00 6.23590e-12 3.34371e-09 2 1.029535637183072e+00 1.029535636712642e+00 4.70430e-10 1.89100e-09 3 1.561014474680284e+00 1.561014474283053e+00 3.97231e-10 1.73374e-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 = 11, direction = 2: |F_model - F_numer| error = ----------------------- = 1.20788e-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 = Cu | a0 = 3.6200002670288094 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -1.177305497244429e+00 -1.177305496532498e+00 7.11931e-10 3.67047e-09 2 -1.926427519655948e-01 -1.926427517271748e-01 2.38420e-10 1.57374e-09 3 -3.418550460495856e-01 -3.418550437210207e-01 2.32856e-09 3.62888e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.814255657986769e+00 -2.814255657906203e+00 8.05658e-11 7.95641e-10 2 5.642636562425438e+00 5.642636562778016e+00 3.52578e-10 2.83433e-09 3 -3.522563720831228e+00 -3.522563720738651e+00 9.25771e-11 2.04343e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -2.622830941136097e+00 -2.622830941087410e+00 4.86873e-11 2.08380e-09 2 -3.882216779074236e+00 -3.882216778813643e+00 2.60593e-10 5.67244e-10 3 4.584757745865277e+00 4.584757745936893e+00 7.16165e-11 2.34682e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.965395155474786e-01 8.965395156296415e-01 8.21629e-11 2.31128e-09 2 8.245636784812643e-01 8.245636784846938e-01 3.42948e-12 2.13077e-09 3 -7.575507522216173e-01 -7.575507520055562e-01 2.16061e-10 1.04736e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.925523797369325e+00 1.925523797434692e+00 6.53666e-11 1.29479e-09 2 -3.553356613776978e+00 -3.553356613744738e+00 3.22404e-11 7.48032e-10 3 -1.027087971058070e+00 -1.027087970454531e+00 6.03540e-10 2.29835e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.037645931666777e+00 1.037645931447095e+00 2.19681e-10 2.15422e-09 2 1.227453083812363e+00 1.227453083627627e+00 1.84736e-10 1.49830e-09 3 6.395482588915781e-02 6.395482591617038e-02 2.70126e-11 3.25430e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.239877286836450e-01 -1.239877287448652e-01 6.12202e-11 1.67884e-09 2 -1.762392065437297e-01 -1.762392066533206e-01 1.09591e-10 1.58915e-09 3 6.259255663594149e-01 6.259255662631029e-01 9.63120e-11 3.48749e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 3.117263323053916e+00 3.117263322984296e+00 6.96199e-11 1.22615e-09 2 2.468151178857739e+00 2.468151178098295e+00 7.59445e-10 3.56450e-09 3 1.384894761242478e+00 1.384894761353080e+00 1.10603e-10 4.45581e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -2.276618277219948e-01 -2.276618278117139e-01 8.97191e-11 2.85440e-09 2 -1.731966512819685e+00 -1.731966512655121e+00 1.64564e-10 5.53384e-10 3 2.557824237359532e-01 2.557824236754494e-01 6.05038e-11 6.58871e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 3.008310839333020e+00 3.008310839355378e+00 2.23581e-11 2.36139e-09 2 8.112834750442408e-01 8.112834749414389e-01 1.02802e-10 2.39534e-09 3 -1.495441310573934e+00 -1.495441309692832e+00 8.81101e-10 1.90812e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.775811615460257e+00 -1.775811615370638e+00 8.96190e-11 1.24432e-09 2 -1.806782739598779e+00 -1.806782739479661e+00 1.19119e-10 7.53538e-10 3 -1.539787628157873e+00 -1.539787628344090e+00 1.86217e-10 7.13179e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -2.900390523891687e+00 -2.900390523156069e+00 7.35618e-10 2.66823e-09 2 -2.978377726729623e-01 -2.978377731799631e-01 5.07001e-10 2.26466e-09 3 1.075509193819723e+00 1.075509193178319e+00 6.41404e-10 1.49816e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 2.049010555641590e-01 2.049010554646593e-01 9.94997e-11 2.74912e-09 2 1.053767527705974e+00 1.053767527211416e+00 4.94558e-10 6.47303e-10 3 3.628570751381324e-01 3.628570756574509e-01 5.19319e-10 1.09211e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -4.187000355630083e-02 -4.187000351582014e-02 4.04807e-11 1.26868e-09 2 1.772238268631573e-01 1.772238271115297e-01 2.48372e-10 9.07075e-10 3 -5.421530595491726e-01 -5.421530595386161e-01 1.05564e-11 1.27453e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.439161397319241e+00 1.439161397089776e+00 2.29466e-10 6.09942e-09 2 -2.099167889062615e+00 -2.099167889638402e+00 5.75787e-10 2.89026e-09 3 -1.233120871814255e+00 -1.233120872404326e+00 5.90072e-10 3.70153e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -4.427166917854822e+00 -4.427166918108198e+00 2.53376e-10 3.59960e-10 2 1.235920059196675e+00 1.235920058615406e+00 5.81269e-10 1.36693e-09 3 -2.928651452820520e+00 -2.928651453089207e+00 2.68688e-10 4.29814e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 8.528882603778745e-01 8.528882607091237e-01 3.31249e-10 1.05085e-08 * 2 -5.111402659604184e-01 -5.111402662844927e-01 3.24074e-10 1.33686e-09 3 5.006882728726920e-02 5.006882720908130e-02 7.81879e-11 4.92336e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -4.630346341580838e+00 -4.630346341922821e+00 3.41983e-10 2.47167e-09 2 3.139793647186555e+00 3.139793647326004e+00 1.39448e-10 5.18319e-09 3 -4.561414851880699e+00 -4.561414851365259e+00 5.15440e-10 2.19247e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -2.670961046688106e+00 -2.670961046894008e+00 2.05902e-10 9.91362e-09 * 2 -2.967728206819350e+00 -2.967728206930770e+00 1.11421e-10 5.03106e-10 3 2.174571188796125e+00 2.174571188790475e+00 5.64970e-12 2.84801e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.062494844122381e-01 -3.062494849007009e-01 4.88463e-10 1.08372e-09 2 -2.159108375758990e+00 -2.159108375702193e+00 5.67963e-11 1.47636e-10 3 2.719283932840932e+00 2.719283933001936e+00 1.61004e-10 9.52300e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 2.343712406537795e+00 2.343712406088627e+00 4.49168e-10 5.72163e-10 2 -3.299783485590934e+00 -3.299783485506915e+00 8.40190e-11 2.33088e-09 3 -2.796867556808364e+00 -2.796867556142068e+00 6.66295e-10 2.71061e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -1.774948341496326e-02 -1.774948336804172e-02 4.69215e-11 1.08967e-09 2 -1.533278470450584e+00 -1.533278470519529e+00 6.89457e-11 9.08835e-10 3 7.509697648398518e-01 7.509697652197939e-01 3.79942e-10 6.40290e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 4.161392399621975e-01 4.161392402830802e-01 3.20883e-10 3.85868e-10 2 2.275350088910233e-01 2.275350090804959e-01 1.89473e-10 1.12090e-09 3 -2.141172986264255e-01 -2.141172990240538e-01 3.97628e-10 1.50286e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.187752013602035e+00 4.187752013598512e+00 3.52252e-12 9.43228e-09 * 2 4.390047195104652e+00 4.390047195129553e+00 2.49001e-11 1.09671e-09 3 3.532637432945567e+00 3.532637432812362e+00 1.33205e-10 4.13831e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.151279993995958e+00 -1.151279993830280e+00 1.65679e-10 9.55168e-10 2 2.046752941626528e-01 2.046752941819280e-01 1.92752e-11 2.11936e-09 3 -5.559594697477343e+00 -5.559594697478097e+00 7.54063e-13 2.08489e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.751878655109193e+00 1.751878654965172e+00 1.44021e-10 3.90847e-09 2 1.247579656663120e+00 1.247579656704358e+00 4.12379e-11 1.77858e-09 3 1.102968069358790e+00 1.102968069328775e+00 3.00144e-11 1.34598e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 3.456456960455667e+00 3.456456960376559e+00 7.91083e-11 1.03797e-09 2 -1.356211066638861e+00 -1.356211066510895e+00 1.27967e-10 7.21678e-10 3 1.902679272861770e+00 1.902679272481171e+00 3.80599e-10 2.83537e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.099809251218053e+00 -1.099809251355984e+00 1.37931e-10 1.40499e-09 2 2.708351858599691e+00 2.708351858709217e+00 1.09526e-10 1.62635e-10 3 1.606344519518493e+00 1.606344519430132e+00 8.83607e-11 1.77647e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 2.296302908055263e-01 2.296302907116543e-01 9.38720e-11 1.51055e-09 2 5.039562806458806e-01 5.039562799394218e-01 7.06459e-10 1.20163e-09 3 2.552682652564866e+00 2.552682652840003e+00 2.75137e-10 1.52038e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 2.376334378337858e+00 2.376334378538607e+00 2.00749e-10 2.18425e-09 2 4.434150570302168e-01 4.434150572515121e-01 2.21295e-10 2.51475e-09 3 3.413493782997502e+00 3.413493783188812e+00 1.91311e-10 2.31585e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -7.859605858361252e-01 -7.859605859960812e-01 1.59956e-10 1.38234e-09 2 -2.651175518119757e-02 -2.651175497998534e-02 2.01212e-10 5.76281e-10 3 -8.019250419190094e-01 -8.019250418966619e-01 2.23475e-11 7.10107e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -4.705011643597825e-01 -4.705011643220042e-01 3.77783e-11 5.75403e-10 2 -7.123814987557300e-01 -7.123814984974133e-01 2.58317e-10 1.16754e-09 3 -8.372497762732073e-01 -8.372497764961324e-01 2.22925e-10 3.37330e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 7.58955e-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 = Fe | a0 = 3.5600000381469727 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.455461372390582e+00 5.455461372338563e+00 5.20188e-11 1.54883e-09 2 3.217599394912019e+00 3.217599394890667e+00 2.13518e-11 9.84185e-10 3 2.601000290005766e+00 2.601000289968006e+00 3.77600e-11 9.26554e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 5.102841133919005e+00 5.102841133791188e+00 1.27818e-10 4.42065e-10 2 -2.615146900233981e+00 -2.615146900326519e+00 9.25380e-11 9.96412e-10 3 -3.222034360619199e+00 -3.222034360298931e+00 3.20268e-10 1.99368e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.923370795794474e+00 1.923370795818307e+00 2.38327e-11 1.05897e-09 2 -3.530947530505625e+00 -3.530947531435725e+00 9.30100e-10 2.47218e-09 3 -4.885148069985352e+00 -4.885148070236309e+00 2.50957e-10 1.19526e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -4.274135007327494e+00 -4.274135007261271e+00 6.62235e-11 3.41216e-09 2 -1.939418524183355e-01 -1.939418520757011e-01 3.42634e-10 1.76305e-09 3 4.335074853317579e+00 4.335074853292733e+00 2.48459e-11 3.81340e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.394873786000479e+00 -1.394873787130294e+00 1.12982e-09 3.09108e-09 2 3.805585493455861e+00 3.805585494510386e+00 1.05452e-09 3.07512e-09 3 3.365954715073963e+00 3.365954713708439e+00 1.36552e-09 4.63693e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -3.078119127569146e+00 -3.078119127102820e+00 4.66326e-10 1.84468e-09 2 9.633064556302823e-01 9.633064554405363e-01 1.89746e-10 1.41961e-09 3 4.405068123932801e+00 4.405068123084098e+00 8.48702e-10 1.36085e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -2.330255352777952e+00 -2.330255352372908e+00 4.05044e-10 1.69295e-09 2 1.333606720463567e+00 1.333606720292060e+00 1.71507e-10 3.97220e-09 3 -4.935454272624036e-01 -4.935454272043768e-01 5.80269e-11 2.48824e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 4.387980206512109e+00 4.387980206755788e+00 2.43680e-10 5.38557e-10 2 -2.915080329573075e+00 -2.915080329259770e+00 3.13304e-10 1.75937e-08 * 3 -2.468251656655837e+00 -2.468251656807668e+00 1.51831e-10 8.60291e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -3.920995160273402e-01 -3.920995164256913e-01 3.98351e-10 6.92095e-09 2 -1.126058761562596e+00 -1.126058762481022e+00 9.18426e-10 2.52334e-09 3 -2.936148987785607e+00 -2.936148987883693e+00 9.80860e-11 2.90840e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 1.305793914883783e+00 1.305793914782170e+00 1.01614e-10 1.01534e-08 * 2 -4.405509877565488e-01 -4.405509879589872e-01 2.02438e-10 1.53347e-09 3 -2.624286188348070e-02 -2.624286231252062e-02 4.29040e-10 8.21034e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.849162188165883e+00 -4.849162188427399e+00 2.61516e-10 1.32980e-09 2 -3.088291194914576e+00 -3.088291194947178e+00 3.26015e-11 1.38624e-09 3 9.792578639855555e-01 9.792578633826016e-01 6.02954e-10 2.81499e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -3.172499504000550e+00 -3.172499503982791e+00 1.77587e-11 1.74943e-09 2 1.830444747971048e+00 1.830444748166448e+00 1.95400e-10 2.12507e-09 3 4.671985420583429e-01 4.671985423516393e-01 2.93296e-10 1.74445e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.421744534889336e+00 1.421744534583849e+00 3.05487e-10 7.49025e-10 2 3.461986084558242e-01 3.461986080775380e-01 3.78286e-10 2.37295e-09 3 6.084532907484853e-02 6.084532896772033e-02 1.07128e-10 2.44072e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -5.064809150197231e+00 -5.064809151173664e+00 9.76433e-10 4.34950e-09 2 -4.595340894273886e+00 -4.595340893829854e+00 4.44032e-10 3.48776e-10 3 4.784158003283968e+00 4.784158003546378e+00 2.62410e-10 1.35350e-08 * ----------------------------------------------------------------------------------------------------- 15 Fe 1 -9.198667641902728e-01 -9.198667641636447e-01 2.66281e-11 7.48497e-10 2 -1.127873089335390e+00 -1.127873089349871e+00 1.44817e-11 1.31889e-09 3 -4.382965254410052e+00 -4.382965254300390e+00 1.09662e-10 1.36816e-08 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 6.374463102178200e+00 6.374463101601462e+00 5.76738e-10 8.41272e-10 2 2.953011651742653e+00 2.953011651853399e+00 1.10746e-10 4.32379e-10 3 -2.883618076421230e+00 -2.883618076813696e+00 3.92466e-10 9.94113e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -4.248667389829397e+00 -4.248667390260568e+00 4.31172e-10 7.55190e-10 2 -4.438711656276759e+00 -4.438711656170369e+00 1.06390e-10 1.09811e-09 3 -6.233895599381508e+00 -6.233895599457930e+00 7.64215e-11 1.50832e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.990374446295935e+00 1.990374446198030e+00 9.79046e-11 8.91865e-10 2 3.049905750351830e+00 3.049905750325106e+00 2.67244e-11 1.41979e-09 3 3.029127668726142e+00 3.029127668759631e+00 3.34883e-11 1.32725e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 6.942518815112207e+00 6.942518814930810e+00 1.81397e-10 7.63000e-10 2 -2.616484268776535e+00 -2.616484267863161e+00 9.13373e-10 1.93255e-09 3 2.013656281711649e+00 2.013656280689527e+00 1.02212e-09 2.44650e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -2.611803827137763e+00 -2.611803827543395e+00 4.05632e-10 9.64045e-10 2 7.695875531540411e+00 7.695875531475102e+00 6.53086e-11 3.09691e-10 3 5.195371178116216e+00 5.195371178168269e+00 5.20535e-11 1.29774e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.454504071650087e+00 -2.454504071791194e+00 1.41107e-10 1.21315e-09 2 -7.675309666453235e-01 -7.675309670097690e-01 3.64445e-10 5.55601e-10 3 -3.252995732829472e+00 -3.252995732847537e+00 1.80651e-11 4.52868e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.919514120635455e+00 2.919514118575231e+00 2.06022e-09 3.10197e-09 2 -5.322396702525962e+00 -5.322396702893761e+00 3.67799e-10 1.32228e-09 3 -3.890820833672425e-01 -3.890820859839930e-01 2.61675e-09 6.63871e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.566796113948675e+00 -1.566796113899273e+00 4.94023e-11 9.11025e-11 2 4.344445863344928e+00 4.344445863391612e+00 4.66835e-11 6.57381e-10 3 -3.485450912229646e+00 -3.485450912270319e+00 4.06732e-11 6.72844e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.679845732741261e+00 -1.679845732422957e+00 3.18304e-10 1.37215e-09 2 -2.357912278066121e+00 -2.357912277984112e+00 8.20091e-11 1.09557e-09 3 3.521919954914567e+00 3.521919954859177e+00 5.53899e-11 2.10082e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.288686080466520e+00 -1.288686080446932e+00 1.95879e-11 1.57421e-09 2 2.220896569713715e+00 2.220896569818578e+00 1.04863e-10 9.38132e-10 3 -1.320777276323822e+00 -1.320777276385838e+00 6.20159e-11 9.00221e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 8.774299387122746e-01 8.774299388042724e-01 9.19979e-11 1.80815e-09 2 9.889579197123757e-02 9.889579177539655e-02 1.95841e-10 2.06000e-09 3 5.941200505123487e+00 5.941200505237305e+00 1.13817e-10 5.12313e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.274952357097670e-01 -1.274952357348550e-01 2.50880e-11 5.95515e-10 2 -6.091714971924961e+00 -6.091714973425995e+00 1.50103e-09 2.27881e-09 3 2.049580501196842e-01 2.049580509015509e-01 7.81867e-10 2.91420e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.861103500295164e+00 1.861103499922222e+00 3.72943e-10 3.19929e-09 2 -3.745413729583306e-01 -3.745413726877614e-01 2.70569e-10 6.50501e-10 3 -2.900016584449292e+00 -2.900016584740198e+00 2.90906e-10 1.82561e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -6.740185813389494e+00 -6.740185813408133e+00 1.86393e-11 3.58138e-10 2 2.808027836110704e+00 2.808027834854021e+00 1.25668e-09 1.15098e-08 * 3 -5.721707757365432e+00 -5.721707758285545e+00 9.20113e-10 4.32732e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 3.091488675786428e-01 3.091488678164616e-01 2.37819e-10 5.00129e-09 2 2.554002368104303e+00 2.554002368041536e+00 6.27667e-11 4.05903e-09 3 -6.848539499495938e-01 -6.848539499374250e-01 1.21688e-11 1.39121e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 4.626017553909760e+00 4.626017553741124e+00 1.68636e-10 3.83520e-09 2 2.172679666888246e+00 2.172679667510928e+00 6.22682e-10 2.26441e-10 3 4.939821460355152e+00 4.939821459760524e+00 5.94628e-10 4.24411e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 6.960423580223858e-01 6.960423577342231e-01 2.88163e-10 6.53294e-10 2 2.208041307091377e+00 2.208041307233088e+00 1.41711e-10 1.71595e-09 3 -5.578782288805557e-01 -5.578782288001994e-01 8.03563e-11 1.94092e-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 = 10, direction = 3: |F_model - F_numer| error = ----------------------- = 1.63488e-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 = Ni | a0 = 3.520000648498536 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -2.257072669621553e+00 -2.257072669150600e+00 4.70953e-10 1.35909e-09 2 -1.052901573797759e+00 -1.052901574051536e+00 2.53776e-10 2.04090e-09 3 -1.678494521025079e+00 -1.678494520926446e+00 9.86331e-11 1.19672e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -2.207202969285225e+00 -2.207202969274569e+00 1.06559e-11 6.89351e-10 2 4.118036253857504e+00 4.118036253549269e+00 3.08235e-10 3.11835e-09 3 -3.523653382756097e+00 -3.523653382857021e+00 1.00924e-10 2.34624e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 8.300545312736873e-01 8.300545312820280e-01 8.34066e-12 3.92564e-09 2 -9.864259782740994e-01 -9.864259777150269e-01 5.59072e-10 3.24363e-09 3 3.001245911263033e+00 3.001245910951762e+00 3.11271e-10 7.22363e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.114009148534357e+00 1.114009148581088e+00 4.67306e-11 1.09502e-09 2 -1.876598949638976e-01 -1.876598944036080e-01 5.60290e-10 3.00743e-09 3 1.451011456047175e-01 1.451011455875714e-01 1.71461e-11 1.64893e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.230997178341517e+00 1.230997178470564e+00 1.29047e-10 2.38363e-09 2 -6.622813082406310e-01 -6.622813081215784e-01 1.19053e-10 3.37221e-09 3 5.297871975737376e-01 5.297871976555678e-01 8.18302e-11 7.60819e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -7.443095117336357e-01 -7.443095100982240e-01 1.63541e-09 6.26654e-09 2 -2.099718698912713e+00 -2.099718698765864e+00 1.46849e-10 1.69375e-09 3 -2.223472075288818e+00 -2.223472074911920e+00 3.76898e-10 1.86690e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -6.429199405942058e-01 -6.429199408139850e-01 2.19779e-10 4.73605e-09 2 1.755284566950257e+00 1.755284566987274e+00 3.70171e-11 1.24067e-09 3 1.212700837243075e-01 1.212700836738396e-01 5.04679e-11 2.03170e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.039954956241073e+00 1.039954955438290e+00 8.02783e-10 7.72433e-10 2 -2.914622759926727e+00 -2.914622759917494e+00 9.23350e-12 2.54285e-09 3 3.487209592252732e+00 3.487209592200337e+00 5.23950e-11 5.65323e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.126000019484679e+00 1.126000020141932e+00 6.57253e-10 1.35284e-09 2 -1.235495458202826e+00 -1.235495457858054e+00 3.44772e-10 2.61299e-09 3 1.197685369004516e+00 1.197685368249796e+00 7.54720e-10 1.90437e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -3.485120195100908e+00 -3.485120195132184e+00 3.12763e-11 9.22296e-10 2 3.241253475963801e+00 3.241253476123867e+00 1.60066e-10 4.24574e-10 3 -7.182498717250904e-01 -7.182498713666146e-01 3.58476e-10 1.06797e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.190594810114654e+00 -2.190594809925872e+00 1.88782e-10 2.29497e-09 2 7.726882531490723e-01 7.726882533609806e-01 2.11908e-10 2.92962e-09 3 2.941308260809882e+00 2.941308260789854e+00 2.00284e-11 2.00652e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.000695257340648e+00 1.000695257352872e+00 1.22236e-11 8.57468e-10 2 -1.665058521771032e+00 -1.665058522041459e+00 2.70427e-10 3.06314e-09 3 9.167224039888889e-01 9.167224039555726e-01 3.33163e-11 2.31360e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 4.203344242730060e+00 4.203344242795429e+00 6.53690e-11 1.22706e-09 2 -3.743256716355495e+00 -3.743256716799633e+00 4.44139e-10 1.52678e-09 3 -3.328028465981700e+00 -3.328028466018611e+00 3.69114e-11 1.32780e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 8.249518508108605e-01 8.249518509515118e-01 1.40651e-10 1.33393e-09 2 -1.305399078286885e+00 -1.305399078333171e+00 4.62859e-11 1.01395e-09 3 -1.054484259922487e+00 -1.054484259913022e+00 9.46510e-12 3.51345e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.863733538824482e+00 1.863733538749037e+00 7.54443e-11 2.80470e-09 2 4.975439060459893e+00 4.975439059193016e+00 1.26688e-09 1.94963e-09 3 3.428858554834647e+00 3.428858554643244e+00 1.91403e-10 3.71334e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.202949186025943e+00 -1.202949185890677e+00 1.35266e-10 2.23480e-09 2 8.162899245655977e-01 8.162899257157085e-01 1.15011e-09 2.14291e-09 3 5.021039563155157e+00 5.021039562921525e+00 2.33633e-10 2.36727e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -3.973564088503013e-01 -3.973564087630198e-01 8.72815e-11 5.38725e-10 2 1.209953386569804e+00 1.209953386000334e+00 5.69471e-10 1.37008e-09 3 -1.587750404711642e+00 -1.587750404265464e+00 4.46179e-10 2.83448e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -2.604512957716018e+00 -2.604512957672082e+00 4.39360e-11 9.63026e-10 2 -3.423548738053083e+00 -3.423548738536561e+00 4.83478e-10 2.16364e-09 3 -6.314901236830059e+00 -6.314901235904907e+00 9.25152e-10 1.50724e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.942393092491568e+00 1.942393092287811e+00 2.03757e-10 4.45052e-10 2 1.040342730718510e+00 1.040342730127648e+00 5.90863e-10 1.65182e-09 3 3.600725169965625e-01 3.600725172249445e-01 2.28382e-10 7.09409e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -7.712819592459587e-01 -7.712819593722730e-01 1.26314e-10 1.42244e-09 2 -1.900628350306130e+00 -1.900628350402181e+00 9.60509e-11 2.74953e-09 3 9.524457026932788e-01 9.524457046876871e-01 1.99441e-09 1.81182e-06 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 -4.089159477696747e-01 -4.089159482394319e-01 4.69757e-10 2.66325e-09 2 -3.848216910842011e-01 -3.848216911789482e-01 9.47471e-11 7.67182e-09 3 1.191838234497486e+00 1.191838234433599e+00 6.38865e-11 2.67987e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -6.706103400899688e-01 -6.706103398651332e-01 2.24836e-10 3.18560e-09 2 -1.854056354331276e+00 -1.854056354758788e+00 4.27512e-10 2.02535e-09 3 -4.777472407700854e+00 -4.777472407579808e+00 1.21046e-10 3.48733e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.368860953705792e+00 -1.368860953296126e+00 4.09666e-10 1.60473e-09 2 6.059825342438399e-01 6.059825343194366e-01 7.55968e-11 1.13736e-09 3 -1.837859415400937e-01 -1.837859416815332e-01 1.41439e-10 7.46525e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 4.933900329452568e+00 4.933900329904028e+00 4.51460e-10 2.19559e-09 2 -2.998339605420445e+00 -2.998339605415705e+00 4.74021e-12 1.83812e-09 3 2.906078296355429e+00 2.906078296474438e+00 1.19009e-10 1.16733e-06 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -5.940304734956052e-01 -5.940304730878833e-01 4.07722e-10 2.19284e-09 2 8.588065160520785e-01 8.588065162085958e-01 1.56517e-10 6.67581e-10 3 -4.077582731697262e+00 -4.077582733092753e+00 1.39549e-09 6.23326e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.169221995933133e+00 -2.169221995866676e+00 6.64571e-11 1.38842e-09 2 2.394142766481497e+00 2.394142766427886e+00 5.36118e-11 8.76403e-09 * 3 -4.747398935631884e+00 -4.747398936082030e+00 4.50147e-10 1.20535e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -7.831910863029518e-02 -7.831910857072212e-02 5.95731e-11 8.27934e-11 2 4.274389497351025e+00 4.274389498529025e+00 1.17800e-09 4.66842e-09 3 4.250899586501030e+00 4.250899585258384e+00 1.24265e-09 1.44974e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.388542212921907e+00 -2.388542212980185e+00 5.82778e-11 3.41977e-09 2 2.062640963183094e+00 2.062640963170171e+00 1.29226e-11 5.64093e-09 3 2.542569006253210e+00 2.542569006192076e+00 6.11342e-11 1.57803e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 2.808856009847070e+00 2.808856009771295e+00 7.57745e-11 3.99485e-09 2 -4.509384920833973e+00 -4.509384920797912e+00 3.60609e-11 3.28844e-09 3 -3.126123716144545e+00 -3.126123716480343e+00 3.35798e-10 2.33660e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 8.287238677301473e-01 8.287238676759329e-01 5.42144e-11 1.97314e-09 2 -5.652507697031702e-01 -5.652507695280904e-01 1.75080e-10 6.74227e-09 3 -1.782079322612578e+00 -1.782079322283354e+00 3.29223e-10 2.72927e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -4.254576802130650e-01 -4.254576803904369e-01 1.77372e-10 5.35727e-09 2 2.735992435827783e+00 2.735992435804291e+00 2.34919e-11 7.59864e-10 3 2.517922775284939e+00 2.517922775498022e+00 2.13083e-10 1.14424e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 8.596652979451249e-01 8.596652977240796e-01 2.21045e-10 1.51246e-09 2 6.276080530905829e-01 6.276080531420668e-01 5.14839e-11 2.12983e-09 3 3.611423072774638e+00 3.611423072206003e+00 5.68634e-10 5.76927e-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 = 4, direction = 2: |F_model - F_numer| error = ----------------------- = 2.98567e-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. MIXED STRUCTURE -- Species = Co Cr Cu Fe Ni | a0 = 3.548661513841362 | (Configuration in file "config-CoCrCuFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 7.182300737514945e-01 7.182300737848152e-01 3.33207e-11 1.38093e-09 2 6.236099235788546e-01 6.236099237572024e-01 1.78348e-10 1.26842e-09 3 1.170558549670945e+00 1.170558549850662e+00 1.79718e-10 1.55568e-09 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -1.068795591555360e+00 -1.068795591594318e+00 3.89582e-11 3.06915e-09 2 3.063394029231592e+00 3.063394029283700e+00 5.21081e-11 3.69694e-10 3 1.206973265597519e-01 1.206973268417050e-01 2.81953e-10 3.54295e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -3.962023030324939e+00 -3.962023030322472e+00 2.46692e-12 4.48146e-10 2 -3.980001521937976e+00 -3.980001522060623e+00 1.22648e-10 8.04851e-10 3 -1.758754730179827e+00 -1.758754729960840e+00 2.18987e-10 1.39463e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -8.113477374980890e-02 -8.113477345992887e-02 2.89880e-10 4.00591e-10 2 -6.286920063249939e-01 -6.286920068352235e-01 5.10230e-10 1.69423e-09 3 -2.884119757409411e+00 -2.884119757142368e+00 2.67042e-10 2.38484e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 9.134914798316132e-01 9.134914800013249e-01 1.69712e-10 6.23000e-10 2 -6.134480915799855e-01 -6.134480916153735e-01 3.53880e-11 1.33672e-06 * 3 1.126610415940961e-01 1.126610414666816e-01 1.27415e-10 1.35029e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.957073367745984e-01 -1.957073367621325e-01 1.24659e-11 7.53387e-10 2 -1.806089709598392e-02 -1.806089689576646e-02 2.00217e-10 2.10625e-09 3 4.564651119530597e-01 4.564651119873758e-01 3.43161e-11 4.97115e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.181473449376400e-01 -1.181473449529982e-01 1.53582e-11 1.58701e-09 2 -1.511088290353281e+00 -1.511088290324090e+00 2.91915e-11 4.14489e-10 3 -1.526740327840938e+00 -1.526740326620754e+00 1.22018e-09 2.63010e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 3.657328480372677e+00 3.657328479493810e+00 8.78867e-10 1.83588e-09 2 4.030975535725004e+00 4.030975536001255e+00 2.76251e-10 3.62370e-09 3 -5.007485887065347e+00 -5.007485887360149e+00 2.94802e-10 1.40413e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.950487065894987e+00 1.950487065908488e+00 1.35010e-11 6.29768e-09 2 -1.112875562123767e+00 -1.112875563040828e+00 9.17061e-10 2.27627e-09 3 1.501633219851784e+00 1.501633220150372e+00 2.98589e-10 3.68636e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.516054758068487e+00 -1.516054758901576e+00 8.33089e-10 3.63236e-09 2 -7.720018165540982e-01 -7.720018165982202e-01 4.41220e-11 1.11202e-09 3 6.797098971932387e-01 6.797098972108736e-01 1.76349e-11 1.22096e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -1.105285128669298e+00 -1.105285128849459e+00 1.80161e-10 1.47691e-09 2 -3.290591187251847e+00 -3.290591187275092e+00 2.32450e-11 6.60414e-10 3 -4.951104871239605e+00 -4.951104871032896e+00 2.06708e-10 1.86948e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.507654560271307e+00 -1.507654560472832e+00 2.01525e-10 2.81116e-09 2 1.674964397753864e+00 1.674964397917115e+00 1.63251e-10 1.57081e-09 3 -2.986999919750805e+00 -2.986999919245166e+00 5.05639e-10 1.75878e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -3.005937577013344e+00 -3.005937577488659e+00 4.75315e-10 3.23969e-09 2 -4.904127645782464e+00 -4.904127646301464e+00 5.19000e-10 7.49129e-10 3 -1.605791223393663e+00 -1.605791223368343e+00 2.53200e-11 2.36334e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.332607443514977e+00 1.332607443455164e+00 5.98128e-11 1.18994e-09 2 1.701833541928679e+00 1.701833541714395e+00 2.14284e-10 6.76686e-09 3 -1.527312305424355e-01 -1.527312297800256e-01 7.62410e-10 2.71387e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -7.427780747575988e-02 -7.427780667252053e-02 8.03239e-10 4.93918e-09 2 3.976989710120161e-01 3.976989707680652e-01 2.43951e-10 1.71447e-09 3 1.163241342276879e+00 1.163241342492746e+00 2.15866e-10 9.04559e-08 * ----------------------------------------------------------------------------------------------------- 16 Co 1 9.185185300443218e-01 9.185185296739559e-01 3.70366e-10 2.95401e-09 2 1.845853207000773e+00 1.845853206755407e+00 2.45366e-10 7.18979e-10 3 3.339173528505351e+00 3.339173528462300e+00 4.30513e-11 7.64484e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.536875610482697e+00 -1.536875610422609e+00 6.00886e-11 4.38929e-10 2 -1.485766920397619e+00 -1.485766920330317e+00 6.73024e-11 1.05899e-09 3 5.227247148217853e-01 5.227247148059710e-01 1.58142e-11 1.11294e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.025679879022196e+00 -1.025679879144715e+00 1.22519e-10 3.81646e-10 2 3.501597025312332e+00 3.501597025882244e+00 5.69913e-10 2.09067e-09 3 2.126183381106971e+00 2.126183381041913e+00 6.50577e-11 7.58697e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -9.094614030319730e-01 -9.094614034488939e-01 4.16921e-10 2.74891e-09 2 -2.438497956327752e+00 -2.438497956300881e+00 2.68718e-11 1.34663e-09 3 1.454465857324197e+00 1.454465857497306e+00 1.73108e-10 5.41521e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.340841737859620e+00 -1.340841738106383e+00 2.46763e-10 2.09777e-09 2 -5.886423395351615e-01 -5.886423396168861e-01 8.17245e-11 4.07063e-09 3 -8.022797950105460e-01 -8.022797952849642e-01 2.74418e-10 3.16682e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.552241782621779e+00 1.552241782726421e+00 1.04643e-10 9.12129e-10 2 -1.388118061015338e+00 -1.388118061049615e+00 3.42768e-11 1.75205e-09 3 1.624561924089198e+00 1.624561924117137e+00 2.79388e-11 1.48959e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.791384539959959e+00 1.791384539834226e+00 1.25733e-10 1.17094e-09 2 2.318522430666004e+00 2.318522430368828e+00 2.97176e-10 2.16042e-09 3 1.832423464396865e+00 1.832423464051684e+00 3.45181e-10 3.59284e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -9.937748155851820e-01 -9.937748156120312e-01 2.68492e-11 1.47479e-09 2 -9.315186575565960e-02 -9.315186565584679e-02 9.98128e-11 3.12756e-09 3 1.706816953879102e-02 1.706817016368393e-02 6.24893e-10 2.18366e-09 ----------------------------------------------------------------------------------------------------- 24 Cr 1 2.057675721561778e+00 2.057675721319140e+00 2.42638e-10 1.28784e-09 2 8.639418769938030e-01 8.639418785365987e-01 1.54280e-09 2.34900e-09 3 1.037593808676727e+00 1.037593808822291e+00 1.45564e-10 3.78707e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 3.737520352390972e-01 3.737520351474130e-01 9.16842e-11 1.44006e-09 2 -1.326562072301877e+00 -1.326562072622432e+00 3.20555e-10 1.96457e-09 3 2.536736593180223e+00 2.536736593277021e+00 9.67986e-11 3.25879e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 2.157097935697196e+00 2.157097936419720e+00 7.22524e-10 1.50430e-09 2 2.471946345354712e+00 2.471946346401881e+00 1.04717e-09 1.98806e-09 3 5.062983546224220e+00 5.062983546259539e+00 3.53193e-11 1.84878e-09 ----------------------------------------------------------------------------------------------------- 27 Cr 1 1.112541519104086e+00 1.112541519046666e+00 5.74194e-11 2.99765e-10 2 2.518899222347857e+00 2.518899222178481e+00 1.69376e-10 8.91079e-10 3 -7.689454841761877e-01 -7.689454847062764e-01 5.30089e-10 1.68637e-08 * ----------------------------------------------------------------------------------------------------- 28 Cr 1 1.247422455091557e+00 1.247422454684199e+00 4.07358e-10 8.63295e-10 2 -8.137915398455693e-01 -8.137915399082882e-01 6.27189e-11 7.88261e-10 3 -1.023248400400067e+00 -1.023248400967937e+00 5.67870e-10 5.44333e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.446315747737354e+00 1.446315747772809e+00 3.54559e-11 3.02012e-09 2 2.880031466734788e+00 2.880031468153960e+00 1.41917e-09 1.90642e-09 3 2.144701323097083e+00 2.144701322263053e+00 8.34031e-10 1.87882e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -1.376887804668825e+00 -1.376887804902460e+00 2.33636e-10 1.71570e-09 2 -1.354113345907940e+00 -1.354113345863940e+00 4.39995e-11 7.33035e-09 3 -6.891021821003293e-01 -6.891021815885532e-01 5.11776e-10 6.37910e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -8.422036012849148e-01 -8.422036014465135e-01 1.61599e-10 2.40203e-09 2 -3.189464639757489e-01 -3.189464639746276e-01 1.12133e-12 3.45494e-10 3 -1.096899945791767e+00 -1.096899945705083e+00 8.66840e-11 2.81294e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -5.683520496469283e-01 -5.683520498149249e-01 1.67997e-10 9.88657e-10 2 -1.254790389573214e+00 -1.254790389437171e+00 1.36043e-10 4.87099e-10 3 -1.649379045160238e+00 -1.649379045079995e+00 8.02431e-11 2.09142e-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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 3.66116e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.66116e-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 3.66116e-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.