!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 3.605565096523896e-01 1.05486e-10 9.69692e-11 2 -5.251217466400691e-02 -5.251217469545878e-02 3.14519e-11 1.78472e-10 3 -4.185755648434410e-01 -4.185755647592941e-01 8.41469e-11 2.70801e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.848068085059370e-01 -5.848068086185230e-01 1.12586e-10 2.91615e-11 2 3.299962547871352e-01 3.299962547864235e-01 7.11764e-13 2.96854e-10 3 9.219258901951279e-01 9.219258902048031e-01 9.67515e-12 1.38622e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.455453993201445e+00 1.455453993217769e+00 1.63232e-11 1.60193e-08 * 2 2.390684151641953e-01 2.390684151637481e-01 4.47170e-13 5.16861e-10 3 -1.418158935592065e+00 -1.418158935612161e+00 2.00961e-11 3.16083e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.591937296356217e-01 6.591937296542533e-01 1.86315e-11 1.29281e-10 2 3.477510574601759e-01 3.477510574397510e-01 2.04248e-11 3.23646e-10 3 5.346519353652516e-01 5.346519354065420e-01 4.12904e-11 3.57396e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 9.583721530916987e-02 9.583721536246476e-02 5.32949e-11 2.92045e-10 2 2.981737567568553e-01 2.981737567552764e-01 1.57890e-12 1.18584e-10 3 6.515382111153076e-01 6.515382111049003e-01 1.04073e-11 1.68254e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.841188404721965e-01 -7.841188404718219e-01 3.74589e-13 1.45382e-10 2 5.580859282320410e-01 5.580859282194554e-01 1.25856e-11 2.28889e-10 3 4.862243491162534e-01 4.862243490821928e-01 3.40606e-11 1.44657e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 4.215223134005134e-01 4.215223133950635e-01 5.44997e-12 5.67254e-10 2 -2.492701083925867e+00 -2.492701083941082e+00 1.52158e-11 4.27267e-11 3 -2.740352950099295e+00 -2.740352950099459e+00 1.64313e-13 2.48451e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.829420260416214e+00 -1.829420260364980e+00 5.12332e-11 1.23485e-08 * 2 -2.189356892541623e+00 -2.189356892505978e+00 3.56448e-11 6.39107e-10 3 -8.916608121328964e-01 -8.916608121543906e-01 2.14943e-11 1.10056e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.906240463273637e-01 1.906240463030074e-01 2.43563e-11 3.14721e-10 2 -1.667627145628084e+00 -1.667627145555750e+00 7.23346e-11 1.23237e-09 3 -1.468850589898598e+00 -1.468850589880871e+00 1.77265e-11 1.31353e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.353616415891610e+00 -1.353616415897948e+00 6.33760e-12 1.53839e-09 2 1.084616358187516e+00 1.084616358214941e+00 2.74245e-11 4.33252e-10 3 -1.486886855699967e+00 -1.486886855619019e+00 8.09479e-11 5.95153e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -8.589261059321988e-01 -8.589261058920872e-01 4.01116e-11 8.93781e-11 2 -1.392420884030786e+00 -1.392420884145765e+00 1.14979e-10 1.06840e-09 3 1.268570248848372e+00 1.268570248873464e+00 2.50926e-11 1.28053e-08 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.246646633761584e-01 4.246646633625734e-01 1.35850e-11 1.63209e-10 2 1.557589322558504e+00 1.557589322640270e+00 8.17661e-11 1.63999e-10 3 1.157023420683108e+00 1.157023420741153e+00 5.80449e-11 1.97742e-09 * ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.031471956698021e+00 -1.031471956668035e+00 2.99862e-11 4.99965e-10 2 -2.238060165713909e+00 -2.238060165703422e+00 1.04867e-11 4.87748e-11 3 -3.168660359908114e+00 -3.168660359883611e+00 2.45035e-11 4.21259e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 3.934934593453962e-01 3.934934593228258e-01 2.25704e-11 2.37513e-10 2 6.177594577810908e-01 6.177594578206543e-01 3.95636e-11 6.88213e-11 3 1.645737887388684e-01 1.645737886258591e-01 1.13009e-10 9.82128e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.131262574115241e+00 3.131262574067017e+00 4.82236e-11 1.96404e-10 2 2.852998560905395e-01 2.852998560818842e-01 8.65535e-12 4.47905e-10 3 1.080787433290424e+00 1.080787433343354e+00 5.29301e-11 3.89463e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.279256254427384e+00 1.279256254417321e+00 1.00635e-11 2.74179e-10 2 2.095066614751360e+00 2.095066614757437e+00 6.07692e-12 3.29353e-10 3 1.396268793850125e+00 1.396268793802847e+00 4.72782e-11 2.22102e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.067441300856477e+00 -2.067441300941462e+00 8.49849e-11 8.03460e-11 2 -5.579894166018795e-01 -5.579894166256716e-01 2.37921e-11 2.83809e-10 3 3.625332621409308e-01 3.625332621932988e-01 5.23680e-11 6.55027e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.605345152715979e+00 1.605345152696247e+00 1.97320e-11 2.19259e-09 * 2 1.556784044591724e+00 1.556784044569634e+00 2.20903e-11 2.84729e-10 3 5.378713789220061e-01 5.378713788833422e-01 3.86638e-11 4.24473e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 4.481153291858679e-01 4.481153291885308e-01 2.66281e-12 6.81472e-10 2 6.526801808944079e-02 6.526801809043209e-02 9.91304e-13 3.19830e-10 3 9.255514987481421e-02 9.255514985384215e-02 2.09721e-11 2.65068e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.715571132018773e-01 6.715571132116970e-01 9.81970e-12 2.60401e-10 2 4.707268292754717e-01 4.707268293072717e-01 3.18000e-11 5.11974e-09 * 3 -4.760086306928830e-01 -4.760086306840414e-01 8.84159e-12 2.20093e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.071355921355640e+00 -1.071355921361957e+00 6.31717e-12 2.12955e-09 * 2 4.583815598646940e-01 4.583815598225874e-01 4.21065e-11 2.65238e-10 3 7.811767716253177e-01 7.811767716349276e-01 9.60987e-12 3.85731e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.534528585535936e-01 1.534528585382776e-01 1.53160e-11 5.13449e-10 2 2.405370016482884e+00 2.405370016465069e+00 1.78146e-11 1.38058e-10 3 2.723853107315407e+00 2.723853107221847e+00 9.35603e-11 4.78901e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.272652100285239e-01 -6.272652100184621e-01 1.00617e-11 1.49525e-11 2 6.519283188411483e-01 6.519283188507109e-01 9.56257e-12 1.50314e-10 3 -4.603577780430228e-01 -4.603577780149165e-01 2.81063e-11 2.04698e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.754765835823801e-01 3.754765836230484e-01 4.06684e-11 2.89116e-10 2 4.738696793487941e-01 4.738696793602759e-01 1.14817e-11 3.18634e-10 3 -8.731204525923939e-01 -8.731204526167383e-01 2.43444e-11 1.28132e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.964379209639017e-01 -3.964379209554594e-01 8.44230e-12 2.64573e-10 2 -7.151461852468661e-01 -7.151461852559556e-01 9.08951e-12 8.80880e-11 3 7.433521414592237e-01 7.433521414718157e-01 1.25920e-11 5.76082e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.468469793920032e+00 -1.468469793900509e+00 1.95230e-11 1.03940e-10 2 7.105156537943915e-01 7.105156537795875e-01 1.48040e-11 6.45995e-10 3 -1.173601794369697e+00 -1.173601794320861e+00 4.88365e-11 5.16232e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.495477737640010e+00 1.495477737661049e+00 2.10387e-11 1.64096e-10 2 -3.139751329446602e+00 -3.139751329452146e+00 5.54445e-12 2.33524e-10 3 4.315219965625262e-02 4.315219963224548e-02 2.40071e-11 1.74494e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.544662030182580e+00 -1.544662030181194e+00 1.38667e-12 1.82643e-10 2 1.437343641352877e+00 1.437343641360685e+00 7.80753e-12 1.36091e-09 3 -3.876698293470214e-01 -3.876698293041305e-01 4.28909e-11 1.04757e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.779532567691532e-01 -3.779532567497194e-01 1.94338e-11 6.67386e-11 2 -8.702665536798356e-01 -8.702665536932587e-01 1.34230e-11 8.47200e-11 3 1.428620985620916e+00 1.428620985611789e+00 9.12714e-12 3.49622e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.378851830423581e-01 -5.378851830275537e-01 1.48044e-11 6.52023e-11 2 5.582702851748544e-02 5.582702863899414e-02 1.21509e-10 4.86772e-10 3 -4.543697324171287e-02 -4.543697327251537e-02 3.08025e-11 5.04917e-09 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 8.192339379220839e-02 8.192339381820103e-02 2.59926e-11 1.97721e-10 2 -9.845969156393330e-01 -9.845969156568917e-01 1.75586e-11 8.42715e-11 3 -7.912754767428118e-02 -7.912754769996158e-02 2.56804e-11 2.99391e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.290618077466755e+00 1.290618077394987e+00 7.17679e-11 1.34181e-10 2 6.010069351904674e-01 6.010069352248902e-01 3.44228e-11 2.08993e-10 3 7.137900063176809e-01 7.137900063295045e-01 1.18237e-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 -1.600366638676220e+00 1.26157e-11 3.03396e-10 2 -8.548662221077609e-01 -8.548662221129824e-01 5.22149e-12 1.89577e-10 3 -5.888961687545314e-01 -5.888961687551056e-01 5.74207e-13 7.64134e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.065340364103996e+00 3.065340364079910e+00 2.40861e-11 4.14881e-10 2 2.055106746054502e+00 2.055106746047276e+00 7.22533e-12 3.16251e-10 3 -2.283180613305039e+00 -2.283180613301877e+00 3.16147e-12 1.65540e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.761267727576352e+00 1.761267727652063e+00 7.57110e-11 1.73721e-10 2 -1.942719928255894e+00 -1.942719928282157e+00 2.62628e-11 8.07037e-10 3 2.990945490965058e+00 2.990945490939885e+00 2.51728e-11 1.12719e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.292161718377977e+00 -1.292161718371410e+00 6.56764e-12 1.87890e-10 2 1.808261838222469e-01 1.808261837837024e-01 3.85446e-11 7.96310e-11 3 3.143473421289528e+00 3.143473421310570e+00 2.10418e-11 1.11238e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -1.408928750891191e+00 -1.408928750899247e+00 8.05556e-12 2.33314e-10 2 6.112809726050241e-01 6.112809726159744e-01 1.09502e-11 2.36380e-10 3 -5.730724285396057e-01 -5.730724285259051e-01 1.37006e-11 4.06718e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -5.646346234415137e-01 -5.646346234514410e-01 9.92728e-12 1.93574e-10 2 6.189555607781466e-01 6.189555607533694e-01 2.47772e-11 2.94328e-10 3 8.847980552485151e-01 8.847980552684095e-01 1.98944e-11 2.85959e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.162641275869032e-01 1.162641275770285e-01 9.87471e-12 4.84274e-12 2 8.560009022732147e-01 8.560009022713333e-01 1.88138e-12 7.30371e-11 3 1.403773433641587e+00 1.403773433620590e+00 2.09968e-11 2.83652e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.974414722686105e+00 1.974414722665814e+00 2.02913e-11 3.61029e-10 2 -1.435003958902115e+00 -1.435003958934143e+00 3.20282e-11 5.52756e-10 3 5.862620198832487e-01 5.862620198720658e-01 1.11828e-11 2.33811e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.016710595847483e-01 -3.016710595836044e-01 1.14392e-12 1.09948e-09 2 1.734377444918827e+00 1.734377444911074e+00 7.75247e-12 7.49578e-11 3 -1.045184061272947e+00 -1.045184061270447e+00 2.50000e-12 5.79476e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 8.552201812410836e-01 8.552201812305859e-01 1.04977e-11 3.60487e-10 2 1.210426006118311e+00 1.210426006083279e+00 3.50320e-11 4.71343e-11 3 -1.494046166370138e+00 -1.494046166365366e+00 4.77218e-12 6.55027e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.367523426115649e+00 -2.367523426119842e+00 4.19309e-12 1.86918e-10 2 -4.356220926111138e+00 -4.356220926265261e+00 1.54123e-10 4.21599e-10 3 1.682752797490467e+00 1.682752797494979e+00 4.51172e-12 1.85735e-09 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.411217674834927e+00 -1.411217674837773e+00 2.84595e-12 9.29696e-11 2 8.462314883735104e-01 8.462314883809402e-01 7.42983e-12 2.30215e-09 * 3 -1.914831818231056e-01 -1.914831818280213e-01 4.91565e-12 1.30455e-08 * ----------------------------------------------------------------------------------------------------- 13 Ni 1 -3.783663544702512e+00 -3.783663544774429e+00 7.19171e-11 1.10790e-10 2 -4.275940356700069e+00 -4.275940356694279e+00 5.79004e-12 1.09370e-10 3 -1.440097621333984e+00 -1.440097621309163e+00 2.48210e-11 1.51534e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 3.577144284161629e+00 3.577144284167025e+00 5.39568e-12 4.26006e-11 2 5.289631759158736e+00 5.289631759182879e+00 2.41434e-11 8.97291e-11 3 -1.653139402493184e+00 -1.653139402494460e+00 1.27609e-12 1.66670e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.494467356624963e-01 -1.494467357203000e-01 5.78038e-11 1.13868e-10 2 -2.619164889448759e+00 -2.619164889462330e+00 1.35709e-11 4.23081e-10 3 2.229128134882785e+00 2.229128134859843e+00 2.29425e-11 1.74711e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 3.353693468820018e+00 3.353693468852744e+00 3.27258e-11 1.64449e-09 2 2.097541906046118e+00 2.097541906060179e+00 1.40603e-11 1.92877e-10 3 -3.332517236300355e+00 -3.332517236266219e+00 3.41362e-11 1.12709e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 7.252032116595793e-01 7.252032116478968e-01 1.16825e-11 6.30716e-10 2 1.902077319035951e-01 1.902077318974454e-01 6.14964e-12 2.09733e-10 3 -2.001652631140295e-01 -2.001652631274111e-01 1.33815e-11 6.87001e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -6.793501683973767e+00 -6.793501683962546e+00 1.12212e-11 8.58779e-10 2 -3.204165305094191e-01 -3.204165304963999e-01 1.30192e-11 2.12415e-11 3 -8.475599141109752e+00 -8.475599141211434e+00 1.01682e-10 3.74204e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.886800808080666e+00 -1.886800808046307e+00 3.43585e-11 4.44669e-10 2 4.913824499439675e-01 4.913824498940705e-01 4.98970e-11 5.05546e-10 3 1.188528106740988e+00 1.188528106753931e+00 1.29428e-11 3.56464e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -6.584836532640919e-01 -6.584836532921062e-01 2.80144e-11 7.06708e-10 2 -1.845163496605578e+00 -1.845163496627800e+00 2.22224e-11 5.23503e-10 3 1.720863353665628e+00 1.720863353712567e+00 4.69385e-11 2.94099e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 7.376514002036230e-01 7.376514001950111e-01 8.61189e-12 9.27558e-11 2 -1.299420976394521e-01 -1.299420975968436e-01 4.26085e-11 1.26124e-10 3 -3.372385185643407e+00 -3.372385185638857e+00 4.55058e-12 1.91460e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 9.066873823854905e-01 9.066873823548323e-01 3.06583e-11 1.17494e-10 2 -5.405171776856368e-01 -5.405171777649904e-01 7.93536e-11 2.81051e-10 3 -4.376588723425696e+00 -4.376588723397833e+00 2.78630e-11 1.89663e-08 * ----------------------------------------------------------------------------------------------------- 23 Ni 1 8.008133922801728e-01 8.008133922362468e-01 4.39260e-11 8.50233e-11 2 -1.857699896582265e+00 -1.857699896593378e+00 1.11131e-11 1.37433e-10 3 1.662281169494120e+00 1.662281169472392e+00 2.17277e-11 6.05005e-09 * ----------------------------------------------------------------------------------------------------- 24 Ni 1 4.427557298127752e+00 4.427557298095568e+00 3.21840e-11 4.45828e-10 2 -2.556123573120452e+00 -2.556123573116464e+00 3.98837e-12 8.89369e-11 3 8.096930212878251e+00 8.096930212973461e+00 9.52110e-11 3.61550e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.680347921342146e+00 -1.680347921338238e+00 3.90799e-12 3.19534e-10 2 -3.236655653876174e+00 -3.236655653903768e+00 2.75944e-11 1.02347e-10 3 -6.464310780166109e+00 -6.464310780160261e+00 5.84777e-12 7.81507e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.221910857587871e+00 -2.221910857586928e+00 9.43245e-13 1.44551e-10 2 7.505776561368150e-01 7.505776561454680e-01 8.65297e-12 3.68737e-11 3 2.760376112352978e+00 2.760376112396135e+00 4.31566e-11 1.35636e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 5.097427970609535e+00 5.097427970630566e+00 2.10312e-11 1.86321e-10 2 -1.902231907588548e+00 -1.902231907635771e+00 4.72236e-11 2.13015e-10 3 2.370506330550601e+00 2.370506330551148e+00 5.47118e-13 9.68474e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.520060878189577e+00 -2.520060878183797e+00 5.77938e-12 2.03584e-10 2 6.191569402234964e+00 6.191569402157444e+00 7.75202e-11 2.44410e-10 3 3.817517384918108e+00 3.817517384891633e+00 2.64748e-11 2.61511e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.505373769588605e+00 -3.505373769599558e+00 1.09535e-11 1.40794e-09 2 1.151024317251959e+00 1.151024317268235e+00 1.62768e-11 2.40793e-09 * 3 -4.727992923346003e+00 -4.727992923368010e+00 2.20073e-11 3.62699e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.799832916959416e+00 1.799832916927849e+00 3.15672e-11 4.36482e-10 2 7.435803688133239e-01 7.435803688881579e-01 7.48340e-11 1.57380e-10 3 8.387096136878759e-01 8.387096137217206e-01 3.38447e-11 1.42338e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 3.991825694624707e+00 3.991825694608636e+00 1.60707e-11 1.46299e-09 2 1.902910643719090e+00 1.902910643529053e+00 1.90037e-10 3.88387e-10 3 4.569156580646030e+00 4.569156580581304e+00 6.47260e-11 5.30067e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.044250398725021e+00 -1.044250398756147e+00 3.11267e-11 3.92095e-09 * 2 9.510350749809087e-01 9.510350750409301e-01 6.00214e-11 1.35538e-10 3 2.726566786621205e-01 2.726566787209491e-01 5.88287e-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 = ----------------------- = 3.86785e-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 -4.167754568901990e-01 2.04745e-11 8.12669e-11 2 6.816675890664041e-01 6.816675890694751e-01 3.07099e-12 6.62401e-11 3 -4.547864109096265e-01 -4.547864109051558e-01 4.47065e-12 4.29089e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.458162124586376e-01 -1.458162124619227e-01 3.28509e-12 2.47440e-10 2 -3.863331199319960e-01 -3.863331198572793e-01 7.47167e-11 1.25426e-10 3 1.016775442365859e+00 1.016775442351392e+00 1.44675e-11 4.11146e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 6.598004178708957e-01 6.598004178715157e-01 6.19949e-13 2.44113e-10 2 6.093467290606043e-01 6.093467290875882e-01 2.69840e-11 7.81759e-11 3 8.409220002954415e-02 8.409220012030467e-02 9.07605e-11 2.69344e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.047248135808776e+00 1.047248135825959e+00 1.71829e-11 8.70206e-11 2 -1.455912147686669e+00 -1.455912147685585e+00 1.08313e-12 2.62453e-10 3 1.008411026839573e+00 1.008411026857875e+00 1.83027e-11 2.46546e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -7.016042841462402e-01 -7.016042841588001e-01 1.25598e-11 2.51467e-10 2 7.696830858918016e-01 7.696830858536557e-01 3.81458e-11 9.01734e-10 3 -1.515576236192279e-01 -1.515576236114803e-01 7.74764e-12 8.20410e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.007360716866257e+00 -1.007360716860368e+00 5.88951e-12 2.10097e-10 2 -1.397977528153721e-01 -1.397977527715153e-01 4.38568e-11 4.33696e-11 3 9.604629017537339e-01 9.604629017317935e-01 2.19404e-11 2.10498e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.907132285929181e-01 -1.907132285870444e-01 5.87372e-12 3.70561e-10 2 7.199613360192342e-01 7.199613360392415e-01 2.00073e-11 1.18472e-09 3 4.793209270800357e-01 4.793209270934785e-01 1.34428e-11 2.73249e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 7.543686165073087e-01 7.543686164023061e-01 1.05003e-10 3.12533e-10 2 4.300626821438778e-01 4.300626821342947e-01 9.58311e-12 1.64667e-10 3 7.446308921762655e-01 7.446308922532666e-01 7.70011e-11 3.54648e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.129305668430995e-01 6.129305668665859e-01 2.34863e-11 3.35556e-11 2 1.253750289835886e+00 1.253750289820958e+00 1.49281e-11 4.39575e-10 3 -6.360870894915492e-01 -6.360870894813019e-01 1.02474e-11 2.21367e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 4.440784122475688e-01 4.440784122498520e-01 2.28312e-12 7.14587e-11 2 -7.220471403611807e-01 -7.220471403580622e-01 3.11851e-12 7.93154e-12 3 -3.540138597230810e-01 -3.540138597030540e-01 2.00269e-11 1.22059e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -9.840615508191726e-01 -9.840615508302168e-01 1.10443e-11 1.43656e-10 2 -1.429709978404502e+00 -1.429709978378503e+00 2.59992e-11 7.16485e-11 3 -2.546123213498782e+00 -2.546123213509024e+00 1.02420e-11 3.12193e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -8.920381589505486e-01 -8.920381590003996e-01 4.98510e-11 1.28889e-10 2 -3.839000451817391e-01 -3.839000451887130e-01 6.97381e-12 2.07109e-10 3 9.874507220842880e-01 9.874507221147442e-01 3.04562e-11 1.28708e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.197348858913605e+00 -1.197348858912114e+00 1.49147e-12 3.09095e-11 2 1.528841168994094e-01 1.528841168717416e-01 2.76677e-11 4.62723e-11 3 -4.928508220159520e-01 -4.928508220547053e-01 3.87533e-11 1.81303e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -2.617508198682549e-02 -2.617508199527794e-02 8.45245e-12 4.08703e-11 2 7.156314395581013e-01 7.156314395669479e-01 8.84659e-12 3.12869e-11 3 -5.739038039616173e-01 -5.739038039742220e-01 1.26047e-11 7.96505e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.304903006091714e-01 2.304903005763347e-01 3.28367e-11 5.86046e-10 2 -7.025492446381165e-01 -7.025492446568334e-01 1.87169e-11 4.33174e-10 3 1.813815294309509e+00 1.813815294317628e+00 8.11906e-12 4.50758e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.608245625539970e+00 1.608245625521854e+00 1.81160e-11 1.36409e-10 2 -3.063211652818447e-01 -3.063211652554120e-01 2.64326e-11 1.97519e-09 * 3 -5.708547317264137e-01 -5.708547317593325e-01 3.29189e-11 1.25406e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -8.586846142689565e-01 -8.586846142377483e-01 3.12081e-11 1.35142e-10 2 -9.036214547485365e-01 -9.036214547473896e-01 1.14686e-12 2.91634e-10 3 -1.078235141825721e+00 -1.078235141824888e+00 8.32445e-13 1.70352e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.600593499292080e+00 1.600593499470230e+00 1.78150e-10 3.99619e-10 2 -1.212293276357140e-01 -1.212293276192502e-01 1.64638e-11 6.78057e-09 * 3 -2.512015010478634e-01 -2.512015010342619e-01 1.36015e-11 4.94652e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.724888307085416e+00 -1.724888307194643e+00 1.09228e-10 2.33817e-10 2 -2.473556694561130e+00 -2.473556694558344e+00 2.78533e-12 2.42552e-09 * 3 3.073401888917306e-01 3.073401887541460e-01 1.37585e-10 3.62768e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.558299618326972e+00 -1.558299618309650e+00 1.73217e-11 2.66225e-11 2 1.268219338910654e-01 1.268219338682583e-01 2.28072e-11 2.52980e-09 * 3 1.201942413900147e+00 1.201942413911427e+00 1.12799e-11 6.51993e-09 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.129693102313037e+00 1.129693102319992e+00 6.95510e-12 1.18649e-10 2 9.188960939830653e-01 9.188960939468938e-01 3.61715e-11 1.00874e-10 3 4.108409540021905e-01 4.108409540079009e-01 5.71043e-12 1.01676e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -1.097148092552075e+00 -1.097148092520514e+00 3.15610e-11 3.73241e-10 2 -2.747666439903433e-01 -2.747666440089448e-01 1.86016e-11 2.63708e-10 3 4.283744872146262e-01 4.283744872624567e-01 4.78305e-11 1.40628e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -8.970873313188777e-01 -8.970873312893435e-01 2.95343e-11 1.54695e-10 2 7.971333834482314e-01 7.971333834588856e-01 1.06543e-11 1.65164e-10 3 -8.921462180214087e-01 -8.921462180491417e-01 2.77330e-11 1.08425e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 2.754372911716854e+00 2.754372911737829e+00 2.09752e-11 4.30430e-10 2 2.157396715476665e+00 2.157396715477438e+00 7.73603e-13 4.08156e-09 * 3 -5.505058959645748e-01 -5.505058959845247e-01 1.99499e-11 1.39281e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 6.310094345707150e-01 6.310094345789025e-01 8.18745e-12 8.96103e-10 2 1.340829360054766e+00 1.340829360064324e+00 9.55724e-12 5.81992e-10 3 -5.637663580104659e-01 -5.637663580500256e-01 3.95597e-11 2.30190e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.962411313721732e+00 -1.962411313755724e+00 3.39921e-11 2.99156e-10 2 1.131292245153550e+00 1.131292245154721e+00 1.17173e-12 3.85718e-11 3 1.528170038052741e+00 1.528170037989292e+00 6.34486e-11 4.47293e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.056838823927490e+00 1.056838823951096e+00 2.36060e-11 2.30093e-09 * 2 1.178560325946215e+00 1.178560325974696e+00 2.84812e-11 2.44669e-10 3 -8.169436622412051e-01 -8.169436622368053e-01 4.39981e-12 1.90377e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 4.006089144934545e-01 4.006089144965135e-01 3.05905e-12 1.61605e-10 2 -7.389615660408057e-01 -7.389615660467466e-01 5.94091e-12 5.97563e-10 3 -4.903012376006290e-01 -4.903012376080070e-01 7.37799e-12 7.03576e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 2.633268346105487e+00 2.633268346070559e+00 3.49276e-11 2.26871e-09 * 2 -9.889229656003180e-01 -9.889229655562755e-01 4.40425e-11 2.76899e-11 3 1.111797535153023e+00 1.111797535198974e+00 4.59517e-11 3.45253e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -8.301716236492351e-01 -8.301716236832634e-01 3.40282e-11 5.96881e-11 2 -6.634427398970620e-01 -6.634427399134593e-01 1.63972e-11 1.48053e-10 3 -5.915843723199206e-01 -5.915843723649112e-01 4.49907e-11 1.43654e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.295926022987367e-01 -6.295926022782096e-01 2.05271e-11 5.52123e-10 2 -5.982106973121896e-01 -5.982106972730445e-01 3.91450e-11 1.64842e-10 3 -4.392359273847610e-01 -4.392359274234040e-01 3.86430e-11 3.94941e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -4.433700550199779e-01 -4.433700550037293e-01 1.62486e-11 2.44815e-10 2 -6.946346423413592e-01 -6.946346423329697e-01 8.38951e-12 5.23829e-11 3 -6.293271544904669e-01 -6.293271544967798e-01 6.31284e-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.