!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WuLeeSu_2017_NiFe__MO_321233176498_001 Supported species : 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 = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 3.605565097578760e-01 3.605565096523897e-01 1.05486e-10 9.69693e-11 2 -5.251217466400691e-02 -5.251217469545885e-02 3.14519e-11 1.78472e-10 3 -4.185755648434410e-01 -4.185755647592944e-01 8.41466e-11 2.70801e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.848068085059370e-01 -5.848068086185231e-01 1.12586e-10 2.91618e-11 2 3.299962547871352e-01 3.299962547864236e-01 7.11597e-13 2.96854e-10 3 9.219258901951279e-01 9.219258902048038e-01 9.67582e-12 1.38621e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.455453993201445e+00 1.455453993217768e+00 1.63225e-11 1.60193e-08 * 2 2.390684151641953e-01 2.390684151637482e-01 4.47031e-13 5.16861e-10 3 -1.418158935592065e+00 -1.418158935612162e+00 2.00973e-11 3.16083e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.591937296356217e-01 6.591937296542537e-01 1.86320e-11 1.29281e-10 2 3.477510574601759e-01 3.477510574397512e-01 2.04247e-11 3.23646e-10 3 5.346519353652516e-01 5.346519354065424e-01 4.12909e-11 3.57396e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 9.583721530916987e-02 9.583721536246484e-02 5.32950e-11 2.92045e-10 2 2.981737567568553e-01 2.981737567552765e-01 1.57879e-12 1.18583e-10 3 6.515382111153076e-01 6.515382111049000e-01 1.04077e-11 1.68254e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.841188404721965e-01 -7.841188404718223e-01 3.74145e-13 1.45381e-10 2 5.580859282320410e-01 5.580859282194548e-01 1.25862e-11 2.28891e-10 3 4.862243491162534e-01 4.862243490821931e-01 3.40603e-11 1.44657e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 4.215223134005134e-01 4.215223133950637e-01 5.44975e-12 5.67254e-10 2 -2.492701083925867e+00 -2.492701083941083e+00 1.52163e-11 4.27289e-11 3 -2.740352950099295e+00 -2.740352950099461e+00 1.65645e-13 2.48454e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.829420260416214e+00 -1.829420260364979e+00 5.12341e-11 1.23485e-08 * 2 -2.189356892541623e+00 -2.189356892505979e+00 3.56439e-11 6.39103e-10 3 -8.916608121328964e-01 -8.916608121543915e-01 2.14951e-11 1.10056e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.906240463273637e-01 1.906240463030075e-01 2.43562e-11 3.14720e-10 2 -1.667627145628084e+00 -1.667627145555750e+00 7.23339e-11 1.23237e-09 3 -1.468850589898598e+00 -1.468850589880871e+00 1.77265e-11 1.31353e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.353616415891610e+00 -1.353616415897949e+00 6.33849e-12 1.53839e-09 2 1.084616358187516e+00 1.084616358214942e+00 2.74254e-11 4.33252e-10 3 -1.486886855699967e+00 -1.486886855619020e+00 8.09468e-11 5.95151e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -8.589261059321988e-01 -8.589261058920878e-01 4.01109e-11 8.93779e-11 2 -1.392420884030786e+00 -1.392420884145766e+00 1.14980e-10 1.06841e-09 3 1.268570248848372e+00 1.268570248873464e+00 2.50919e-11 1.28053e-08 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.246646633761584e-01 4.246646633625738e-01 1.35846e-11 1.63209e-10 2 1.557589322558504e+00 1.557589322640271e+00 8.17666e-11 1.63999e-10 3 1.157023420683108e+00 1.157023420741154e+00 5.80456e-11 1.97742e-09 * ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.031471956698021e+00 -1.031471956668036e+00 2.99856e-11 4.99965e-10 2 -2.238060165713909e+00 -2.238060165703425e+00 1.04841e-11 4.87765e-11 3 -3.168660359908114e+00 -3.168660359883613e+00 2.45013e-11 4.21259e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 3.934934593453962e-01 3.934934593228261e-01 2.25701e-11 2.37513e-10 2 6.177594577810908e-01 6.177594578206544e-01 3.95637e-11 6.88209e-11 3 1.645737887388684e-01 1.645737886258591e-01 1.13009e-10 9.82127e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.131262574115241e+00 3.131262574067020e+00 4.82214e-11 1.96409e-10 2 2.852998560905395e-01 2.852998560818825e-01 8.65702e-12 4.47907e-10 3 1.080787433290424e+00 1.080787433343355e+00 5.29314e-11 3.89462e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.279256254427384e+00 1.279256254417321e+00 1.00628e-11 2.74180e-10 2 2.095066614751360e+00 2.095066614757438e+00 6.07825e-12 3.29356e-10 3 1.396268793850125e+00 1.396268793802848e+00 4.72771e-11 2.22087e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.067441300856477e+00 -2.067441300941464e+00 8.49867e-11 8.03437e-11 2 -5.579894166018795e-01 -5.579894166256720e-01 2.37925e-11 2.83810e-10 3 3.625332621409308e-01 3.625332621932991e-01 5.23683e-11 6.55027e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.605345152715979e+00 1.605345152696246e+00 1.97329e-11 2.19259e-09 * 2 1.556784044591724e+00 1.556784044569635e+00 2.20892e-11 2.84729e-10 3 5.378713789220061e-01 5.378713788833427e-01 3.86634e-11 4.24473e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 4.481153291858679e-01 4.481153291885311e-01 2.66315e-12 6.81472e-10 2 6.526801808944079e-02 6.526801809043212e-02 9.91332e-13 3.19830e-10 3 9.255514987481421e-02 9.255514985384222e-02 2.09720e-11 2.65069e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.715571132018773e-01 6.715571132116974e-01 9.82014e-12 2.60401e-10 2 4.707268292754717e-01 4.707268293072714e-01 3.17997e-11 5.11974e-09 * 3 -4.760086306928830e-01 -4.760086306840418e-01 8.84126e-12 2.20093e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.071355921355640e+00 -1.071355921361957e+00 6.31650e-12 2.12955e-09 * 2 4.583815598646940e-01 4.583815598225879e-01 4.21060e-11 2.65237e-10 3 7.811767716253177e-01 7.811767716349282e-01 9.61042e-12 3.85731e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.534528585535936e-01 1.534528585382777e-01 1.53159e-11 5.13449e-10 2 2.405370016482884e+00 2.405370016465071e+00 1.78124e-11 1.38058e-10 3 2.723853107315407e+00 2.723853107221850e+00 9.35576e-11 4.78906e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.272652100285239e-01 -6.272652100184627e-01 1.00612e-11 1.49524e-11 2 6.519283188411483e-01 6.519283188507115e-01 9.56313e-12 1.50314e-10 3 -4.603577780430228e-01 -4.603577780149168e-01 2.81060e-11 2.04698e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.754765835823801e-01 3.754765836230486e-01 4.06686e-11 2.89116e-10 2 4.738696793487941e-01 4.738696793602761e-01 1.14820e-11 3.18634e-10 3 -8.731204525923939e-01 -8.731204526167390e-01 2.43451e-11 1.28132e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.964379209639017e-01 -3.964379209554597e-01 8.44208e-12 2.64572e-10 2 -7.151461852468661e-01 -7.151461852559561e-01 9.08995e-12 8.80879e-11 3 7.433521414592237e-01 7.433521414718162e-01 1.25925e-11 5.76083e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.468469793920032e+00 -1.468469793900510e+00 1.95219e-11 1.03940e-10 2 7.105156537943915e-01 7.105156537795877e-01 1.48038e-11 6.45994e-10 3 -1.173601794369697e+00 -1.173601794320861e+00 4.88358e-11 5.16240e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.495477737640010e+00 1.495477737661050e+00 2.10398e-11 1.64094e-10 2 -3.139751329446602e+00 -3.139751329452148e+00 5.54667e-12 2.33526e-10 3 4.315219965625262e-02 4.315219963224551e-02 2.40071e-11 1.74494e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.544662030182580e+00 -1.544662030181194e+00 1.38578e-12 1.82643e-10 2 1.437343641352877e+00 1.437343641360684e+00 7.80642e-12 1.36091e-09 3 -3.876698293470214e-01 -3.876698293041307e-01 4.28906e-11 1.04757e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.779532567691532e-01 -3.779532567497196e-01 1.94336e-11 6.67381e-11 2 -8.702665536798356e-01 -8.702665536932594e-01 1.34238e-11 8.47201e-11 3 1.428620985620916e+00 1.428620985611790e+00 9.12603e-12 3.49622e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.378851830423581e-01 -5.378851830275541e-01 1.48040e-11 6.52023e-11 2 5.582702851748544e-02 5.582702863899421e-02 1.21509e-10 4.86772e-10 3 -4.543697324171287e-02 -4.543697327251536e-02 3.08025e-11 5.04917e-09 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 8.192339379220839e-02 8.192339381820110e-02 2.59927e-11 1.97721e-10 2 -9.845969156393330e-01 -9.845969156568923e-01 1.75593e-11 8.42715e-11 3 -7.912754767428118e-02 -7.912754769996164e-02 2.56805e-11 2.99391e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.290618077466755e+00 1.290618077394988e+00 7.17670e-11 1.34181e-10 2 6.010069351904674e-01 6.010069352248910e-01 3.44236e-11 2.08994e-10 3 7.137900063176809e-01 7.137900063295043e-01 1.18234e-11 9.06870e-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 = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 2.17652e-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 = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.600366638663604e+00 -1.600366638676221e+00 1.26166e-11 3.03396e-10 2 -8.548662221077609e-01 -8.548662221129828e-01 5.22193e-12 1.89577e-10 3 -5.888961687545314e-01 -5.888961687551059e-01 5.74429e-13 7.64133e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.065340364103996e+00 3.065340364079912e+00 2.40847e-11 4.14884e-10 2 2.055106746054502e+00 2.055106746047278e+00 7.22400e-12 3.16251e-10 3 -2.283180613305039e+00 -2.283180613301879e+00 3.15969e-12 1.65542e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.761267727576352e+00 1.761267727652064e+00 7.57121e-11 1.73721e-10 2 -1.942719928255894e+00 -1.942719928282159e+00 2.62641e-11 8.07036e-10 3 2.990945490965058e+00 2.990945490939887e+00 2.51705e-11 1.12719e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.292161718377977e+00 -1.292161718371410e+00 6.56697e-12 1.87891e-10 2 1.808261838222469e-01 1.808261837837025e-01 3.85444e-11 7.96311e-11 3 3.143473421289528e+00 3.143473421310572e+00 2.10445e-11 1.11241e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.408928750891191e+00 -1.408928750899248e+00 8.05667e-12 2.33314e-10 2 6.112809726050241e-01 6.112809726159749e-01 1.09508e-11 2.36379e-10 3 -5.730724285396057e-01 -5.730724285259056e-01 1.37002e-11 4.06714e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -5.646346234415137e-01 -5.646346234514413e-01 9.92761e-12 1.93575e-10 2 6.189555607781466e-01 6.189555607533697e-01 2.47770e-11 2.94329e-10 3 8.847980552485151e-01 8.847980552684100e-01 1.98950e-11 2.85955e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.162641275869032e-01 1.162641275770286e-01 9.87463e-12 4.84268e-12 2 8.560009022732147e-01 8.560009022713339e-01 1.88083e-12 7.30375e-11 3 1.403773433641587e+00 1.403773433620590e+00 2.09961e-11 2.83650e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.974414722686105e+00 1.974414722665815e+00 2.02900e-11 3.61029e-10 2 -1.435003958902115e+00 -1.435003958934144e+00 3.20290e-11 5.52755e-10 3 5.862620198832487e-01 5.862620198720664e-01 1.11823e-11 2.33810e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.016710595847488e-01 -3.016710595836043e-01 1.14447e-12 1.09948e-09 2 1.734377444918826e+00 1.734377444911076e+00 7.75069e-12 7.49576e-11 3 -1.045184061272947e+00 -1.045184061270448e+00 2.49911e-12 5.79483e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 8.552201812410839e-01 8.552201812305866e-01 1.04973e-11 3.60487e-10 2 1.210426006118312e+00 1.210426006083281e+00 3.50311e-11 4.71343e-11 3 -1.494046166370138e+00 -1.494046166365367e+00 4.77107e-12 6.55020e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.367523426115650e+00 -2.367523426119844e+00 4.19398e-12 1.86918e-10 2 -4.356220926111158e+00 -4.356220926265264e+00 1.54106e-10 4.21598e-10 3 1.682752797490440e+00 1.682752797494978e+00 4.53793e-12 1.85735e-09 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.411217674834927e+00 -1.411217674837774e+00 2.84772e-12 9.29690e-11 2 8.462314883735104e-01 8.462314883809399e-01 7.42950e-12 2.30215e-09 * 3 -1.914831818231051e-01 -1.914831818280212e-01 4.91607e-12 1.30455e-08 * ----------------------------------------------------------------------------------------------------- 13 Ni 1 -3.783663544702509e+00 -3.783663544774432e+00 7.19234e-11 1.10790e-10 2 -4.275940356700069e+00 -4.275940356694282e+00 5.78737e-12 1.09370e-10 3 -1.440097621333982e+00 -1.440097621309164e+00 2.48175e-11 1.51534e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 3.577144284161629e+00 3.577144284167027e+00 5.39790e-12 4.26006e-11 2 5.289631759158736e+00 5.289631759182881e+00 2.41451e-11 8.97327e-11 3 -1.653139402493184e+00 -1.653139402494462e+00 1.27742e-12 1.66670e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.494467356624999e-01 -1.494467357203002e-01 5.78003e-11 1.13868e-10 2 -2.619164889448758e+00 -2.619164889462331e+00 1.35731e-11 4.23081e-10 3 2.229128134882783e+00 2.229128134859844e+00 2.29399e-11 1.74710e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 3.353693468820018e+00 3.353693468843097e+00 2.30793e-11 1.67811e-09 2 2.097541906046118e+00 2.097541906060180e+00 1.40616e-11 1.92873e-10 3 -3.332517236300355e+00 -3.332517236266221e+00 3.41340e-11 1.12709e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 7.252032116595798e-01 7.252032116478973e-01 1.16825e-11 6.30716e-10 2 1.902077319035971e-01 1.902077318974456e-01 6.15152e-12 2.09733e-10 3 -2.001652631140275e-01 -2.001652631274112e-01 1.33837e-11 6.87001e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -6.793501683973767e+00 -6.793501683962551e+00 1.12159e-11 8.58785e-10 2 -3.204165305094191e-01 -3.204165304964001e-01 1.30190e-11 2.12413e-11 3 -8.475599141109752e+00 -8.475599141211443e+00 1.01691e-10 3.74211e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.886800808080666e+00 -1.886800808046309e+00 3.43572e-11 4.44669e-10 2 4.913824499439675e-01 4.913824498940708e-01 4.98966e-11 5.05546e-10 3 1.188528106740988e+00 1.188528106753932e+00 1.29436e-11 3.56465e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -6.584836532640922e-01 -6.584836532921068e-01 2.80146e-11 7.06707e-10 2 -1.845163496605580e+00 -1.845163496627802e+00 2.22222e-11 5.23503e-10 3 1.720863353665626e+00 1.720863353712568e+00 4.69418e-11 2.94099e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 7.376514002036230e-01 7.376514001950117e-01 8.61122e-12 9.27550e-11 2 -1.299420976394521e-01 -1.299420975968437e-01 4.26084e-11 1.26124e-10 3 -3.372385185643407e+00 -3.372385185638859e+00 4.54792e-12 1.91474e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 9.066873823854905e-01 9.066873823548329e-01 3.06576e-11 1.17495e-10 2 -5.405171776856368e-01 -5.405171777649909e-01 7.93541e-11 2.81050e-10 3 -4.376588723425696e+00 -4.376588723397831e+00 2.78648e-11 1.89663e-08 * ----------------------------------------------------------------------------------------------------- 23 Ni 1 8.008133922801728e-01 8.008133922362474e-01 4.39254e-11 8.50235e-11 2 -1.857699896582265e+00 -1.857699896593379e+00 1.11144e-11 1.37432e-10 3 1.662281169494120e+00 1.662281169472391e+00 2.17286e-11 6.05005e-09 * ----------------------------------------------------------------------------------------------------- 24 Ni 1 4.427557298127752e+00 4.427557298095568e+00 3.21840e-11 4.45831e-10 2 -2.556123573120452e+00 -2.556123573116465e+00 3.98659e-12 8.89369e-11 3 8.096930212878251e+00 8.096930212973467e+00 9.52163e-11 3.61550e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.680347921342146e+00 -1.680347921338239e+00 3.90687e-12 3.19534e-10 2 -3.236655653876174e+00 -3.236655653903771e+00 2.75966e-11 1.02346e-10 3 -6.464310780166109e+00 -6.464310780160266e+00 5.84244e-12 7.81513e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.221910857587870e+00 -2.221910857586929e+00 9.41025e-13 1.44551e-10 2 7.505776561368348e-01 7.505776561454688e-01 8.63398e-12 3.68738e-11 3 2.760376112353005e+00 2.760376112396140e+00 4.31353e-11 1.35639e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 5.097427970609535e+00 5.097427970630569e+00 2.10338e-11 1.86322e-10 2 -1.902231907588548e+00 -1.902231907635773e+00 4.72253e-11 2.13015e-10 3 2.370506330550601e+00 2.370506330551151e+00 5.49338e-13 9.68472e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.520060878189577e+00 -2.520060878183805e+00 5.77138e-12 2.03590e-10 2 6.191569402234964e+00 6.191569402157448e+00 7.75158e-11 2.44411e-10 3 3.817517384918108e+00 3.817517384891636e+00 2.64722e-11 2.61511e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.505373769588605e+00 -3.505373769599561e+00 1.09561e-11 1.40795e-09 2 1.151024317251959e+00 1.151024317268236e+00 1.62776e-11 2.40793e-09 * 3 -4.727992923346003e+00 -4.727992923368014e+00 2.20117e-11 3.62692e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.799832916959416e+00 1.799832916927850e+00 3.15659e-11 4.36482e-10 2 7.435803688133230e-01 7.435803688881584e-01 7.48354e-11 1.57380e-10 3 8.387096136878750e-01 8.387096137217223e-01 3.38473e-11 1.42339e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 3.991825694624707e+00 3.991825694608639e+00 1.60680e-11 1.46299e-09 2 1.902910643719090e+00 1.902910643529054e+00 1.90036e-10 3.88388e-10 3 4.569156580646030e+00 4.569156580581308e+00 6.47224e-11 5.30061e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.044250398725021e+00 -1.044250398756147e+00 3.11262e-11 3.92095e-09 * 2 9.510350749809087e-01 9.510350750409305e-01 6.00219e-11 1.35538e-10 3 2.726566786621205e-01 2.726566787209494e-01 5.88289e-11 1.62493e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 3.86762e-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 = Fe Ni | a0 = 3.5808450478318266 | (Configuration in file "config-FeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -4.167754568697244e-01 -4.167754568901992e-01 2.04748e-11 8.12668e-11 2 6.816675890664041e-01 6.816675890694757e-01 3.07154e-12 6.62398e-11 3 -4.547864109096265e-01 -4.547864109051561e-01 4.47037e-12 4.29089e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.458162124586376e-01 -1.458162124619229e-01 3.28523e-12 2.47440e-10 2 -3.863331199319960e-01 -3.863331198572792e-01 7.47168e-11 1.25426e-10 3 1.016775442365859e+00 1.016775442351391e+00 1.44682e-11 4.11146e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 6.598004178708957e-01 6.598004178715162e-01 6.20504e-13 2.44112e-10 2 6.093467290606043e-01 6.093467290875889e-01 2.69846e-11 7.81764e-11 3 8.409220002954415e-02 8.409220012030473e-02 9.07606e-11 2.69344e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.047248135808776e+00 1.047248135825960e+00 1.71843e-11 8.70217e-11 2 -1.455912147686669e+00 -1.455912147685586e+00 1.08225e-12 2.62453e-10 3 1.008411026839573e+00 1.008411026857876e+00 1.83034e-11 2.46546e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -7.016042841462402e-01 -7.016042841588006e-01 1.25604e-11 2.51466e-10 2 7.696830858918016e-01 7.696830858536563e-01 3.81453e-11 9.01734e-10 3 -1.515576236192279e-01 -1.515576236114804e-01 7.74750e-12 8.20409e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.007360716866257e+00 -1.007360716860368e+00 5.88884e-12 2.10097e-10 2 -1.397977528153721e-01 -1.397977527715154e-01 4.38567e-11 4.33698e-11 3 9.604629017537339e-01 9.604629017317940e-01 2.19399e-11 2.10498e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.907132285929181e-01 -1.907132285870443e-01 5.87380e-12 3.70561e-10 2 7.199613360192342e-01 7.199613360392411e-01 2.00069e-11 1.18472e-09 3 4.793209270800357e-01 4.793209270934791e-01 1.34434e-11 2.73251e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 7.543686165073087e-01 7.543686164023065e-01 1.05002e-10 3.12532e-10 2 4.300626821438778e-01 4.300626821342949e-01 9.58289e-12 1.64667e-10 3 7.446308921762655e-01 7.446308922532671e-01 7.70015e-11 3.54648e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.129305668430995e-01 6.129305668665861e-01 2.34865e-11 3.35556e-11 2 1.253750289835886e+00 1.253750289820958e+00 1.49272e-11 4.39577e-10 3 -6.360870894915492e-01 -6.360870894813021e-01 1.02471e-11 2.21367e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 4.440784122475688e-01 4.440784122498523e-01 2.28345e-12 7.14586e-11 2 -7.220471403611807e-01 -7.220471403580628e-01 3.11784e-12 7.93154e-12 3 -3.540138597230810e-01 -3.540138597030543e-01 2.00266e-11 1.22059e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -9.840615508191761e-01 -9.840615508302175e-01 1.10414e-11 1.43656e-10 2 -1.429709978404506e+00 -1.429709978378504e+00 2.60021e-11 7.16485e-11 3 -2.546123213498781e+00 -2.546123213509026e+00 1.02442e-11 3.12197e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -8.920381589505486e-01 -8.920381590004002e-01 4.98516e-11 1.28889e-10 2 -3.839000451817391e-01 -3.839000451887133e-01 6.97420e-12 2.07109e-10 3 9.874507220842880e-01 9.874507221147448e-01 3.04569e-11 1.28708e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.197348858913605e+00 -1.197348858912114e+00 1.49103e-12 3.09084e-11 2 1.528841168994094e-01 1.528841168717417e-01 2.76676e-11 4.62721e-11 3 -4.928508220159520e-01 -4.928508220547057e-01 3.87537e-11 1.81303e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -2.617508198682549e-02 -2.617508199527795e-02 8.45246e-12 4.08703e-11 2 7.156314395581013e-01 7.156314395669483e-01 8.84703e-12 3.12876e-11 3 -5.739038039616173e-01 -5.739038039742222e-01 1.26049e-11 7.96500e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.304903006091714e-01 2.304903005763349e-01 3.28366e-11 5.86045e-10 2 -7.025492446381165e-01 -7.025492446568339e-01 1.87174e-11 4.33174e-10 3 1.813815294309509e+00 1.813815294317629e+00 8.12039e-12 4.50757e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.608245625539973e+00 1.608245625521854e+00 1.81195e-11 1.36408e-10 2 -3.063211652818408e-01 -3.063211652554119e-01 2.64290e-11 1.97519e-09 * 3 -5.708547317264139e-01 -5.708547317593330e-01 3.29191e-11 1.25405e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -8.586846142689565e-01 -8.586846142377489e-01 3.12076e-11 1.35142e-10 2 -9.036214547485365e-01 -9.036214547473902e-01 1.14631e-12 2.91634e-10 3 -1.078235141825721e+00 -1.078235141824889e+00 8.32001e-13 1.70352e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.600593499292100e+00 1.600593499470231e+00 1.78131e-10 3.99619e-10 2 -1.212293276357311e-01 -1.212293276192502e-01 1.64810e-11 6.78057e-09 * 3 -2.512015010478671e-01 -2.512015010342620e-01 1.36051e-11 4.94652e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.724888307085416e+00 -1.724888307194644e+00 1.09229e-10 2.33817e-10 2 -2.473556694561130e+00 -2.473556694558343e+00 2.78666e-12 2.42552e-09 * 3 3.073401888917306e-01 3.073401887541463e-01 1.37584e-10 3.62768e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.558299618326972e+00 -1.558299618309652e+00 1.73206e-11 2.66225e-11 2 1.268219338910654e-01 1.268219338682582e-01 2.28073e-11 2.52980e-09 * 3 1.201942413900147e+00 1.201942413911427e+00 1.12794e-11 6.51993e-09 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.129693102313037e+00 1.129693102319993e+00 6.95577e-12 1.18649e-10 2 9.188960939830653e-01 9.188960939468943e-01 3.61710e-11 1.00874e-10 3 4.108409540021905e-01 4.108409540079013e-01 5.71082e-12 1.01676e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -1.097148092552075e+00 -1.097148092520514e+00 3.15603e-11 3.73242e-10 2 -2.747666439903433e-01 -2.747666440089450e-01 1.86017e-11 2.63708e-10 3 4.283744872146262e-01 4.283744872624570e-01 4.78308e-11 1.40628e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -8.970873313188777e-01 -8.970873312893440e-01 2.95337e-11 1.54696e-10 2 7.971333834482314e-01 7.971333834588862e-01 1.06548e-11 1.65163e-10 3 -8.921462180214087e-01 -8.921462180491424e-01 2.77337e-11 1.08424e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 2.754372911716854e+00 2.754372911737830e+00 2.09766e-11 4.30431e-10 2 2.157396715476665e+00 2.157396715477438e+00 7.72715e-13 4.08156e-09 * 3 -5.505058959645748e-01 -5.505058959845249e-01 1.99502e-11 1.39281e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 6.310094345706948e-01 6.310094345789029e-01 8.20810e-12 8.96103e-10 2 1.340829360054783e+00 1.340829360064324e+00 9.54103e-12 5.81993e-10 3 -5.637663580104624e-01 -5.637663580500260e-01 3.95636e-11 2.30190e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.962411313721732e+00 -1.962411313755725e+00 3.39935e-11 2.99156e-10 2 1.131292245153550e+00 1.131292245154722e+00 1.17195e-12 3.85718e-11 3 1.528170038052741e+00 1.528170037989293e+00 6.34475e-11 4.47291e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.056838823927490e+00 1.056838823951096e+00 2.36069e-11 2.30093e-09 * 2 1.178560325946215e+00 1.178560325974697e+00 2.84821e-11 2.44669e-10 3 -8.169436622412051e-01 -8.169436622368060e-01 4.39904e-12 1.90378e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 4.006089144934545e-01 4.006089144965138e-01 3.05933e-12 1.61604e-10 2 -7.389615660408057e-01 -7.389615660467462e-01 5.94058e-12 5.97563e-10 3 -4.903012376006290e-01 -4.903012376080073e-01 7.37832e-12 7.03576e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 2.633268346105487e+00 2.633268346070562e+00 3.49250e-11 2.26871e-09 * 2 -9.889229656003180e-01 -9.889229655562761e-01 4.40419e-11 2.76899e-11 3 1.111797535153023e+00 1.111797535198976e+00 4.59528e-11 3.45254e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -8.301716236492351e-01 -8.301716236832639e-01 3.40288e-11 5.96881e-11 2 -6.634427398970620e-01 -6.634427399134597e-01 1.63977e-11 1.48053e-10 3 -5.915843723199206e-01 -5.915843723649128e-01 4.49922e-11 1.43656e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.295926022987367e-01 -6.295926022782101e-01 2.05266e-11 5.52123e-10 2 -5.982106973121896e-01 -5.982106972730450e-01 3.91446e-11 1.64842e-10 3 -4.392359273847610e-01 -4.392359274234042e-01 3.86432e-11 3.94941e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -4.433700550199779e-01 -4.433700550037296e-01 1.62483e-11 2.44815e-10 2 -6.946346423413592e-01 -6.946346423329701e-01 8.38907e-12 5.23831e-11 3 -6.293271544904669e-01 -6.293271544967802e-01 6.31328e-12 2.89030e-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 = 3, direction = 3: |F_model - F_numer| error = ----------------------- = 1.07930e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.17652e-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 2.17652e-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.