!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 Supported species : Nb 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 = Nb | a0 = 4.315001964569092 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 9.388673643788484e-01 9.388673644522325e-01 7.33841e-11 2.36889e-09 * 2 5.863091234120987e-01 5.863091234193627e-01 7.26397e-12 2.32412e-10 3 6.068985140569214e-01 6.068985140045933e-01 5.23281e-11 1.93517e-10 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -4.114517207314874e-01 -4.114517207706619e-01 3.91745e-11 3.77117e-10 2 3.777422306581806e-01 3.777422306154942e-01 4.26864e-11 2.68268e-10 3 1.064042153498027e+00 1.064042153475012e+00 2.30147e-11 2.48712e-09 * ----------------------------------------------------------------------------------------------------- 3 Nb 1 5.998584523339096e-01 5.998584522926563e-01 4.12532e-11 6.10322e-11 2 1.128695639557701e+00 1.128695639592092e+00 3.43914e-11 1.36489e-10 3 -1.008794006209368e-01 -1.008794006821852e-01 6.12484e-11 2.59854e-10 ----------------------------------------------------------------------------------------------------- 4 Nb 1 1.166387921514503e+00 1.166387921355331e+00 1.59172e-10 1.31233e-10 2 2.220864237148408e-01 2.220864235820753e-01 1.32766e-10 3.41919e-11 3 3.887221119909309e-01 3.887221119600152e-01 3.09157e-11 1.56974e-10 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -1.464061539704393e-01 -1.464061540721490e-01 1.01710e-10 4.11133e-10 2 4.866170335500642e-01 4.866170335583402e-01 8.27599e-12 1.70146e-10 3 5.214165178124458e-01 5.214165178213281e-01 8.88234e-12 7.90580e-11 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.074257310925132e+00 -1.074257310888565e+00 3.65665e-11 2.45698e-09 * 2 6.516978596565409e-01 6.516978595006011e-01 1.55940e-10 3.50795e-10 3 1.090034271568239e+00 1.090034271566328e+00 1.91003e-12 4.57483e-11 ----------------------------------------------------------------------------------------------------- 7 Nb 1 5.471903252882135e-01 5.471903254433579e-01 1.55144e-10 2.04810e-11 2 -7.691016040531087e-01 -7.691016041152495e-01 6.21408e-11 7.50471e-10 3 -1.280342503967477e+00 -1.280342503634153e+00 3.33323e-10 2.86077e-10 ----------------------------------------------------------------------------------------------------- 8 Nb 1 -1.642735965557429e+00 -1.642735965452489e+00 1.04940e-10 1.95262e-10 2 -7.592039944232351e-01 -7.592039943291932e-01 9.40419e-11 2.85971e-10 3 -3.219889825061135e-01 -3.219889822387926e-01 2.67321e-10 3.04537e-09 * ----------------------------------------------------------------------------------------------------- 9 Nb 1 2.896435799511324e-01 2.896435800156470e-01 6.45146e-11 2.47654e-10 2 -7.629459771982386e-01 -7.629459771878323e-01 1.04063e-11 2.09519e-10 3 3.057528260815857e-01 3.057528259522087e-01 1.29377e-10 2.07588e-10 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -1.504190623119346e-01 -1.504190624187905e-01 1.06856e-10 1.39076e-10 2 3.919892956022124e-02 3.919892945317405e-02 1.07047e-10 9.77369e-11 3 -1.617268793297345e-02 -1.617268774570254e-02 1.87271e-10 3.84108e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -6.919920159649836e-01 -6.919920160043278e-01 3.93442e-11 3.69732e-10 2 -8.246194944858414e-01 -8.246194940456095e-01 4.40232e-10 1.83597e-10 3 1.549382190057609e+00 1.549382190290346e+00 2.32736e-10 1.45939e-10 ----------------------------------------------------------------------------------------------------- 12 Nb 1 9.203367850053815e-01 9.203367849379830e-01 6.73985e-11 4.64258e-10 2 -3.583632059668119e-01 -3.583632059121907e-01 5.46212e-11 1.60121e-10 3 4.190425612003930e-01 4.190425612105185e-01 1.01256e-11 6.02031e-11 ----------------------------------------------------------------------------------------------------- 13 Nb 1 -2.208170397469496e-01 -2.208170397217979e-01 2.51517e-11 1.04791e-09 2 -1.087285637364236e+00 -1.087285637344724e+00 1.95117e-11 6.73256e-10 3 -1.403946851457085e+00 -1.403946851452585e+00 4.50018e-12 3.13509e-10 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -7.683205416592387e-01 -7.683205417147472e-01 5.55085e-11 5.47814e-11 2 -4.815090932105007e-01 -4.815090932871010e-01 7.66003e-11 1.31890e-10 3 7.587469446528086e-01 7.587469446396221e-01 1.31865e-11 1.67593e-10 ----------------------------------------------------------------------------------------------------- 15 Nb 1 1.341557480180200e+00 1.341557480161968e+00 1.82316e-11 9.22842e-10 2 -4.126221599311674e-01 -4.126221598347731e-01 9.63943e-11 3.50581e-10 3 4.246923739630745e-01 4.246923741060350e-01 1.42961e-10 2.27024e-09 * ----------------------------------------------------------------------------------------------------- 16 Nb 1 6.054448704991486e-01 6.054448705309395e-01 3.17909e-11 7.00703e-10 2 9.493326563050067e-01 9.493326561533462e-01 1.51661e-10 2.02288e-10 3 5.169405684427927e-01 5.169405684460707e-01 3.27804e-12 2.09702e-10 ----------------------------------------------------------------------------------------------------- 17 Nb 1 1.038520429958232e-01 1.038520432538258e-01 2.58003e-10 4.52208e-10 2 3.766510552647843e-01 3.766510554920434e-01 2.27259e-10 6.52736e-11 3 -4.880780441223600e-01 -4.880780440780649e-01 4.42951e-11 5.56011e-10 ----------------------------------------------------------------------------------------------------- 18 Nb 1 1.277997319479710e+00 1.277997319549601e+00 6.98908e-11 6.90858e-09 * 2 1.341440277655434e+00 1.341440277602470e+00 5.29636e-11 1.36661e-09 3 -1.352342150143178e+00 -1.352342150156241e+00 1.30624e-11 1.26190e-10 ----------------------------------------------------------------------------------------------------- 19 Nb 1 5.277585212671652e-01 5.277585212115228e-01 5.56424e-11 6.41318e-11 2 2.217296821881061e-01 2.217296821054423e-01 8.26638e-11 7.13813e-10 3 -2.549259718187024e-01 -2.549259719111979e-01 9.24956e-11 2.22969e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 4.562214430311824e-01 4.562214431525873e-01 1.21405e-10 4.68330e-10 2 8.281694673834850e-01 8.281694676725285e-01 2.89044e-10 9.36706e-11 3 -4.907008019361923e-01 -4.907008020941060e-01 1.57914e-10 6.04375e-11 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -1.492118248837982e+00 -1.492118248705543e+00 1.32439e-10 2.14545e-10 2 6.201520616421364e-01 6.201520617018065e-01 5.96700e-11 1.88318e-09 3 7.675410600829603e-01 7.675410599627747e-01 1.20186e-10 1.08331e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -4.647624086075908e-01 -4.647624087148184e-01 1.07228e-10 3.14868e-10 2 1.513138500905118e+00 1.513138500904221e+00 8.97060e-13 6.63900e-10 3 1.333476917626514e+00 1.333476917726460e+00 9.99456e-11 1.24221e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -8.999083602818048e-01 -8.999083602849588e-01 3.15403e-12 9.28299e-11 2 7.743881185265388e-01 7.743881184799499e-01 4.65888e-11 1.23952e-10 3 -7.287486880279446e-01 -7.287486879506491e-01 7.72955e-11 8.26739e-11 ----------------------------------------------------------------------------------------------------- 24 Nb 1 3.353937016313263e-01 3.353937015149727e-01 1.16354e-10 3.95522e-09 * 2 3.844020581151240e-01 3.844020581280646e-01 1.29406e-11 4.25752e-10 3 -1.229898332572708e+00 -1.229898332660957e+00 8.82499e-11 1.02954e-09 ----------------------------------------------------------------------------------------------------- 25 Nb 1 5.924111610489647e-01 5.924111608797255e-01 1.69239e-10 1.51445e-10 2 -7.162641308926840e-01 -7.162641309519250e-01 5.92409e-11 1.96733e-10 3 9.984757772639015e-02 9.984757776565852e-02 3.92684e-11 5.64802e-10 ----------------------------------------------------------------------------------------------------- 26 Nb 1 -8.612928447813339e-01 -8.612928446965591e-01 8.47749e-11 4.14454e-10 2 -6.400742507442315e-02 -6.400742532519822e-02 2.50775e-10 1.11247e-10 3 -7.318651680958647e-01 -7.318651679856344e-01 1.10230e-10 1.55723e-09 ----------------------------------------------------------------------------------------------------- 27 Nb 1 3.253123151951425e-01 3.253123158026879e-01 6.07545e-10 1.53428e-09 2 -2.234901172041408e+00 -2.234901171795447e+00 2.45962e-10 4.92051e-11 3 -3.825649045196163e-01 -3.825649045554502e-01 3.58339e-11 8.40881e-10 ----------------------------------------------------------------------------------------------------- 28 Nb 1 -4.690426140298198e-02 -4.690426152698424e-02 1.24002e-10 2.08804e-10 2 1.699902687419479e-01 1.699902687136818e-01 2.82662e-11 1.95546e-10 3 -6.628227297928816e-01 -6.628227296987564e-01 9.41252e-11 2.09128e-10 ----------------------------------------------------------------------------------------------------- 29 Nb 1 -6.291543478797975e-01 -6.291543478320543e-01 4.77433e-11 2.04957e-10 2 -1.146935205767983e+00 -1.146935205602842e+00 1.65141e-10 1.40950e-10 3 4.537722609215228e-01 4.537722607899423e-01 1.31581e-10 3.62721e-09 * ----------------------------------------------------------------------------------------------------- 30 Nb 1 -9.781871668168010e-01 -9.781871668427110e-01 2.59101e-11 1.17887e-10 2 -3.444080833905503e-01 -3.444080836215039e-01 2.30954e-10 5.45196e-11 3 -3.154059913874441e-01 -3.154059914096047e-01 2.21606e-11 1.22682e-10 ----------------------------------------------------------------------------------------------------- 31 Nb 1 4.430329130597216e-02 4.430329122595465e-02 8.00175e-11 7.74551e-10 2 -1.139216511198216e+00 -1.139216511415311e+00 2.17095e-10 2.52027e-09 * 3 -4.384407687710851e-01 -4.384407690094549e-01 2.38370e-10 7.71926e-10 ----------------------------------------------------------------------------------------------------- 32 Nb 1 4.061908743692635e-01 4.061908742249377e-01 1.44326e-10 5.79267e-10 2 4.296423081610770e-01 4.296423082653343e-01 1.04257e-10 6.70791e-10 3 -1.011848720096521e-01 -1.011848721359240e-01 1.26272e-10 3.78890e-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 = 10, direction = 3: |F_model - F_numer| error = ----------------------- = 1.15795e-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 = 3.516232490539551 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.848186407170093e+00 -1.848186407155239e+00 1.48541e-11 1.57080e-09 2 -1.657323557787858e+01 -1.657323557803798e+01 1.59396e-10 1.33685e-09 3 -1.312853958945220e+01 -1.312853958924148e+01 2.10713e-10 1.10532e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 4.414294871034405e+00 4.414294870880185e+00 1.54221e-10 1.18251e-09 2 2.103912287716988e+00 2.103912286982321e+00 7.34667e-10 7.35735e-10 3 -2.673898448047896e+00 -2.673898447963824e+00 8.40719e-11 1.57364e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -5.701464851331933e+00 -5.701464850976887e+00 3.55047e-10 6.07552e-10 2 -5.650443034334176e+00 -5.650443034135291e+00 1.98885e-10 2.79729e-09 3 -1.421860403976561e+00 -1.421860404059178e+00 8.26172e-11 1.30928e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.437399116790216e+00 -1.437399116868222e+00 7.80058e-11 5.22933e-10 2 1.572001085456952e+01 1.572001085383530e+01 7.34216e-10 5.79394e-11 3 1.651781266405782e+01 1.651781266379058e+01 2.67242e-10 2.77865e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 4.998558618767439e-01 4.998558618973954e-01 2.06516e-11 1.13252e-10 2 -1.544312504296241e+00 -1.544312503887312e+00 4.08929e-10 5.79139e-10 3 -3.118292134179471e+00 -3.118292133811622e+00 3.67849e-10 3.03507e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -4.504926772506093e-01 -4.504926772465974e-01 4.01190e-12 2.12400e-10 2 -1.394636172180933e-01 -1.394636173807366e-01 1.62643e-10 2.26272e-09 3 -7.332709601764726e-01 -7.332709600048669e-01 1.71606e-10 3.79954e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 7.170184390032136e-01 7.170184391659077e-01 1.62694e-10 4.52527e-10 2 -1.025718769090292e+00 -1.025718769148273e+00 5.79807e-11 2.04256e-10 3 9.248067809111667e-01 9.248067810685131e-01 1.57346e-10 2.31377e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.672088965119946e+00 2.672088966364540e+00 1.24459e-09 1.73529e-09 2 8.548915064499019e+00 8.548915064498223e+00 7.95808e-13 4.88301e-10 3 -3.057024148896159e-01 -3.057024148909173e-01 1.30140e-12 1.73044e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -5.008025941508089e-01 -5.008025942413346e-01 9.05257e-11 1.86928e-10 2 1.280209536312027e+00 1.280209536006584e+00 3.05443e-10 3.34628e-11 3 3.723574992898350e-01 3.723574992563251e-01 3.35100e-11 2.48168e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.931547710684688e-01 5.931547712371369e-01 1.68668e-10 3.79696e-10 2 1.355600844245642e-01 1.355600846281368e-01 2.03573e-10 1.01623e-09 3 -1.897285270436486e+00 -1.897285270436308e+00 1.77858e-13 2.45795e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.909816533872453e+00 2.909816533506121e+00 3.66332e-10 7.04046e-10 2 -3.009459197854357e+00 -3.009459197969059e+00 1.14702e-10 1.25891e-09 3 4.506860622135050e-01 4.506860623458376e-01 1.32333e-10 9.66560e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.441778273662646e+00 -1.441778273670775e+00 8.12883e-12 1.37103e-09 2 5.296701046252614e-01 5.296701045616561e-01 6.36053e-11 3.55313e-09 3 1.114665390296163e+00 1.114665390472100e+00 1.75937e-10 5.16764e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.394395365372727e+00 -2.394395365669070e+00 2.96343e-10 3.92918e-10 2 -7.743970885193511e-01 -7.743970886012802e-01 8.19291e-11 4.87864e-10 3 -4.466708383034734e-01 -4.466708384927634e-01 1.89290e-10 8.58009e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.909613567938734e-01 -1.909613569547211e-01 1.60848e-10 2.32253e-10 2 -1.746530058004204e-01 -1.746530057612808e-01 3.91396e-11 3.54366e-10 3 2.514524374288480e-01 2.514524375196174e-01 9.07694e-11 5.79475e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.457951292247735e+00 3.457951292791479e+00 5.43744e-10 1.42641e-09 2 1.527406476750462e-02 1.527406444981042e-02 3.17694e-10 2.20404e-09 3 -1.106371615689383e+00 -1.106371616360698e+00 6.71315e-10 9.04492e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -5.226957425413533e-01 -5.226957428047937e-01 2.63440e-10 2.32505e-10 2 1.633427999629064e+00 1.633427999801339e+00 1.72275e-10 2.45838e-10 3 6.055952499460516e-01 6.055952497592475e-01 1.86804e-10 6.20644e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.045613265231490e+00 -1.045613264967269e+00 2.64221e-10 3.05556e-09 2 -1.552408797358160e+01 -1.552408797307962e+01 5.01974e-10 3.14215e-09 3 -1.136552167509804e+01 -1.136552167512559e+01 2.75460e-11 3.68065e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.423124538347364e+00 4.423124538064844e+00 2.82520e-10 2.41440e-09 2 4.261461036983853e+00 4.261461036545846e+00 4.38007e-10 9.88293e-10 3 -9.406120539231648e-01 -9.406120539026399e-01 2.05249e-11 6.89937e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -3.515182752039443e-02 -3.515182747534939e-02 4.50450e-11 8.71535e-11 2 1.278777080884560e+00 1.278777080882487e+00 2.07256e-12 3.29580e-10 3 -1.212502977519027e+00 -1.212502977535433e+00 1.64067e-11 1.21666e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.268901677569553e+00 -2.268901677406441e+00 1.63112e-10 4.33275e-10 2 1.177404506546728e+01 1.177404506535499e+01 1.12285e-10 2.60213e-10 3 1.249204339711386e+01 1.249204339714716e+01 3.32943e-11 3.85662e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 2.447109168222072e+00 2.447109168021056e+00 2.01016e-10 1.63159e-09 2 -2.144539007354344e+00 -2.144539007318239e+00 3.61049e-11 2.43792e-09 3 5.300957432319806e+00 5.300957432032114e+00 2.87693e-10 7.15565e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.895212525787124e+00 4.895212525818801e+00 3.16769e-11 7.33658e-10 2 -3.644301031967831e+00 -3.644301031167680e+00 8.00151e-10 2.09132e-09 3 1.510291419221999e+00 1.510291419189618e+00 3.23812e-11 2.54972e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.542454558425133e+00 -1.542454558479790e+00 5.46572e-11 1.72653e-10 2 1.376602780601875e+00 1.376602780583079e+00 1.87967e-11 2.09230e-10 3 -1.167273947117474e+00 -1.167273947065622e+00 5.18521e-11 1.02755e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 2.736434072700847e-01 2.736434072355417e-01 3.45430e-11 1.80990e-10 2 -2.445266897502676e+00 -2.445266897536699e+00 3.40235e-11 1.08116e-10 3 -7.261044780669221e-01 -7.261044780800963e-01 1.31741e-11 2.13818e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.587294433782887e+00 -1.587294433799200e+00 1.63130e-11 5.09178e-10 2 5.273380007294688e-01 5.273380008976463e-01 1.68177e-10 3.72673e-10 3 -1.042542619606605e+00 -1.042542619558700e+00 4.79055e-11 3.74767e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.375070891756918e-01 -2.375070891433270e-01 3.23647e-11 4.08501e-09 2 -1.603911765787711e+00 -1.603911765777337e+00 1.03735e-11 3.23851e-09 3 -1.329488134010552e+00 -1.329488133929216e+00 8.13360e-11 1.71598e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.424607017324145e+00 1.424607017401536e+00 7.73916e-11 2.60812e-09 2 1.694342395463997e+00 1.694342395417783e+00 4.62137e-11 5.89472e-10 3 4.707560912739177e-01 4.707560912476101e-01 2.63076e-11 2.30033e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.964518149391518e-02 -2.964518146157771e-02 3.23375e-11 8.32543e-11 2 1.188332810756590e-01 1.188332811053821e-01 2.97232e-11 3.22275e-10 3 6.671058871906142e-02 6.671058868242898e-02 3.66324e-11 2.25394e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -9.341381080792173e+00 -9.341381079929620e+00 8.62553e-10 1.20465e-09 2 1.967894697504934e+00 1.967894697417842e+00 8.70926e-11 1.98736e-09 3 2.659331815029166e+00 2.659331814993680e+00 3.54858e-11 3.27442e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 3.202645557766608e+00 3.202645557920945e+00 1.54337e-10 1.52420e-09 2 1.726538722562482e+00 1.726538722473121e+00 8.93601e-11 4.53174e-10 3 -3.186756634959247e+00 -3.186756634612541e+00 3.46707e-10 1.00610e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 3.965078610202152e+00 3.965078610172586e+00 2.95657e-11 8.26134e-10 2 -4.652902525563594e+00 -4.652902525379383e+00 1.84211e-10 1.83892e-09 3 1.037426293628219e+00 1.037426293803691e+00 1.75472e-10 1.34638e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -5.319476060087019e+00 -5.319476060482327e+00 3.95308e-10 2.05537e-09 2 4.213878938931221e+00 4.213878938685595e+00 2.45626e-10 1.12251e-09 3 2.027801074003160e+00 2.027801073295607e+00 7.07553e-10 1.19908e-09 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 15, direction = 2: |F_model - F_numer| error = ----------------------- = 2.07996e-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. MIXED STRUCTURE -- Species = Nb Ni | a0 = 3.8559137140678557 | (Configuration in file "config-NbNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.184449637039270e-01 1.184449637239629e-01 2.00358e-11 2.35887e-10 2 -1.369057302305659e-01 -1.369057301920744e-01 3.84915e-11 4.63303e-11 3 1.460850890766300e-01 1.460850889665221e-01 1.10108e-10 8.54583e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -7.899933195060797e-02 -7.899933168234730e-02 2.68261e-10 6.84812e-10 2 1.773652357226852e+00 1.773652357268202e+00 4.13507e-11 5.66072e-10 3 -5.866760840993835e-02 -5.866760843879430e-02 2.88560e-11 2.67344e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -1.912651678685437e+00 -1.912651678753198e+00 6.77614e-11 8.51984e-10 2 -4.248407836281695e-01 -4.248407836762581e-01 4.80886e-11 3.75937e-09 * 3 2.363561969776419e+00 2.363561969936697e+00 1.60279e-10 2.41302e-09 ----------------------------------------------------------------------------------------------------- 4 Nb 1 -1.021713244092982e-03 -1.021713330994772e-03 8.69018e-11 1.53872e-10 2 -1.231115571490232e+00 -1.231115571711389e+00 2.21157e-10 6.10194e-10 3 5.391559027563394e-01 5.391559023636411e-01 3.92698e-10 7.49312e-10 ----------------------------------------------------------------------------------------------------- 5 Nb 1 1.177607770504617e+00 1.177607770356330e+00 1.48287e-10 8.70457e-10 2 -3.174413070673698e+00 -3.174413070803995e+00 1.30296e-10 1.00171e-09 3 -4.658249395591602e+00 -4.658249395709695e+00 1.18093e-10 2.24717e-09 ----------------------------------------------------------------------------------------------------- 6 Nb 1 3.274452001075693e+00 3.274452001077436e+00 1.74305e-12 7.87873e-10 2 -1.157662442220184e+00 -1.157662442295470e+00 7.52856e-11 2.74185e-09 3 -1.597368176048849e+00 -1.597368175697931e+00 3.50918e-10 4.35587e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 2.372213188452045e-01 2.372213189737715e-01 1.28567e-10 1.07592e-10 2 -2.651288347304341e-01 -2.651288346467667e-01 8.36674e-11 3.87482e-10 3 3.428337373233643e-01 3.428337372949373e-01 2.84269e-11 1.14543e-10 ----------------------------------------------------------------------------------------------------- 8 Nb 1 -2.934312916907558e+00 -2.934312916985619e+00 7.80611e-11 1.90623e-10 2 2.978185541139903e+00 2.978185541075680e+00 6.42237e-11 1.93729e-09 3 4.897006999442914e+00 4.897006999822477e+00 3.79563e-10 8.11770e-10 ----------------------------------------------------------------------------------------------------- 9 Nb 1 8.785143413506267e-01 8.785143413653989e-01 1.47722e-11 2.90351e-11 2 4.860166533914776e-01 4.860166532664644e-01 1.25013e-10 3.06174e-10 3 1.709788936840398e-01 1.709788937037232e-01 1.96834e-11 2.96683e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.686846612265664e-01 2.686846612485109e-01 2.19445e-11 2.56482e-10 2 -1.170981227704423e+00 -1.170981227613896e+00 9.05269e-11 1.06864e-10 3 1.154656970798926e+00 1.154656970816510e+00 1.75839e-11 1.89285e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 1.134567050721635e+00 1.134567050735716e+00 1.40814e-11 4.82808e-10 2 6.801561144634299e-01 6.801561145414740e-01 7.80440e-11 1.21869e-10 3 -3.549644706204650e-01 -3.549644707981090e-01 1.77644e-10 3.67885e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 7.756496358879675e-01 7.756496357791267e-01 1.08841e-10 2.04626e-09 2 -1.012617122593950e+00 -1.012617122511229e+00 8.27207e-11 2.49928e-10 3 2.942429689952978e-01 2.942429689584553e-01 3.68425e-11 6.00732e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.322743329251540e+00 -2.322743329262565e+00 1.10250e-11 7.59029e-10 2 2.075026335695825e+00 2.075026335890199e+00 1.94374e-10 6.85519e-10 3 9.395297351577292e-01 9.395297351751384e-01 1.74092e-11 8.58290e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -7.509955563363161e-01 -7.509955562640446e-01 7.22715e-11 1.98647e-10 2 -1.198764816784625e+00 -1.198764816809124e+00 2.44995e-11 4.38941e-10 3 9.134446860291628e-01 9.134446859652696e-01 6.38932e-11 3.73723e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.385896288868466e-01 1.385896287865480e-01 1.00299e-10 2.94501e-10 2 1.717380913892371e+00 1.717380913837124e+00 5.52469e-11 1.58458e-10 3 -7.693330908264581e-02 -7.693330906072271e-02 2.19231e-11 5.36889e-11 ----------------------------------------------------------------------------------------------------- 16 Nb 1 -2.648993152575953e+00 -2.648993152825345e+00 2.49392e-10 5.53836e-10 2 -1.576912760785257e-01 -1.576912761324977e-01 5.39720e-11 3.25763e-10 3 -4.470389438489285e+00 -4.470389438142147e+00 3.47137e-10 4.41047e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 7.184423319718874e-01 7.184423319420475e-01 2.98399e-11 3.80145e-09 * 2 1.036911771552838e+00 1.036911771476950e+00 7.58875e-11 1.44019e-10 3 5.911670182396825e-01 5.911670183219258e-01 8.22432e-11 2.49122e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 5.879120339499017e-02 5.879120343595672e-02 4.09665e-11 3.28762e-10 2 8.448384673353116e-01 8.448384672184328e-01 1.16879e-10 5.54746e-09 * 3 5.912588337306101e-01 5.912588337779021e-01 4.72921e-11 4.16191e-09 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.944684912980802e+00 1.944684912943792e+00 3.70102e-11 1.29872e-09 2 -9.885020526144633e-01 -9.885020526242645e-01 9.80116e-12 4.04576e-10 3 -1.119497426073614e+00 -1.119497426323826e+00 2.50212e-10 7.50236e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 -5.236544730789180e-01 -5.236544729767174e-01 1.02201e-10 1.99639e-09 2 1.654945170853258e+00 1.654945170928280e+00 7.50218e-11 1.30246e-09 3 -1.527980059116828e+00 -1.527980059118120e+00 1.29163e-12 5.57312e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -3.783793740822339e-01 -3.783793741147826e-01 3.25486e-11 7.58759e-11 2 5.682897071059457e-01 5.682897068203444e-01 2.85601e-10 3.40588e-10 3 -2.913263856962484e-01 -2.913263856772458e-01 1.90025e-11 1.80392e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 6.446714813493192e-01 6.446714814857463e-01 1.36427e-10 4.39259e-10 2 2.235627266417816e+00 2.235627266689906e+00 2.72090e-10 3.80924e-10 3 -1.719240443158871e+00 -1.719240443385544e+00 2.26673e-10 3.47122e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 1.619566614192494e-01 1.619566613589772e-01 6.02722e-11 1.50579e-10 2 -2.358311778288887e+00 -2.358311778197579e+00 9.13083e-11 5.82183e-10 3 1.863310475143012e+00 1.863310475648600e+00 5.05588e-10 2.75404e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.437297963061316e+00 -1.437297963046936e+00 1.43796e-11 1.11347e-09 2 4.579647742470112e-01 4.579647741745362e-01 7.24749e-11 4.50555e-10 3 -2.954527400776740e-01 -2.954527400909404e-01 1.32664e-11 9.73792e-10 ----------------------------------------------------------------------------------------------------- 25 Nb 1 9.981376707138483e-01 9.981376706611829e-01 5.26654e-11 7.62170e-11 2 1.075474760833031e+00 1.075474760844237e+00 1.12059e-11 1.27911e-10 3 8.452912396634091e-01 8.452912396962824e-01 3.28733e-11 1.06812e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -9.823570580649447e-01 -9.823570577818624e-01 2.83082e-10 2.61454e-09 2 -7.214371470796003e-01 -7.214371470326594e-01 4.69409e-11 3.02432e-10 3 6.347429890395471e-01 6.347429889387052e-01 1.00842e-10 5.02758e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.918889370943076e+00 -1.918889370783365e+00 1.59711e-10 6.43065e-10 2 -8.749096110246205e-01 -8.749096110809015e-01 5.62810e-11 2.77537e-10 3 -1.112059972593798e-01 -1.112059979706098e-01 7.11230e-10 6.90495e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.096147722595120e+00 1.096147722530080e+00 6.50402e-11 9.68288e-11 2 -9.489951611483651e-01 -9.489951610332296e-01 1.15136e-10 1.74216e-10 3 -9.826635403675505e-01 -9.826635402237213e-01 1.43829e-10 1.21266e-10 ----------------------------------------------------------------------------------------------------- 29 Nb 1 -1.189356378218664e+00 -1.189356378545876e+00 3.27212e-10 7.69654e-10 2 -5.056180649884118e+00 -5.056180650014228e+00 1.30109e-10 5.94036e-09 * 3 -4.832572252698144e+00 -4.832572252436008e+00 2.62136e-10 3.40989e-09 * ----------------------------------------------------------------------------------------------------- 30 Nb 1 3.547527449884276e+00 3.547527449985740e+00 1.01464e-10 3.77058e-10 2 7.909343102736398e-01 7.909343103625576e-01 8.89178e-11 3.41865e-10 3 1.713465163494428e+00 1.713465163235811e+00 2.58616e-10 3.61531e-09 * ----------------------------------------------------------------------------------------------------- 31 Nb 1 1.682713468440168e+00 1.682713468579592e+00 1.39424e-10 3.68370e-10 2 -1.821973954376640e+00 -1.821973954340022e+00 3.66180e-11 6.18336e-09 * 3 1.136775778305170e+00 1.136775778321735e+00 1.65650e-11 9.78608e-11 ----------------------------------------------------------------------------------------------------- 32 Nb 1 -1.777151978552086e+00 -1.777151978826887e+00 2.74802e-10 7.73290e-11 2 4.325027086122792e+00 4.325027087057747e+00 9.34955e-10 3.07321e-09 * 3 2.959002792034413e+00 2.959002790484775e+00 1.54964e-09 2.46931e-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 = 4, direction = 1: |F_model - F_numer| error = ----------------------- = 8.50550e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.50550e-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 8.50550e-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.