!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimSeolJi_2017_PtNi__MO_020840179467_002 Supported species : Ni Pt 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 = Ni | a0 = 3.9173717498779297 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 5.353105871571957e-01 5.353105871629160e-01 5.72031e-12 5.68610e-09 * 2 -1.914936184023914e+00 -1.914936184026811e+00 2.89724e-12 9.45013e-11 3 -2.090951325447232e+00 -2.090951325472440e+00 2.52083e-11 9.82734e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.317809089047019e+00 -1.317809089045535e+00 1.48459e-12 4.87959e-11 2 1.372427312858504e+00 1.372427312845030e+00 1.34748e-11 6.97404e-11 3 7.859588412739473e-01 7.859588413702600e-01 9.63126e-11 7.61064e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.134601728933774e+00 1.134601728903988e+00 2.97857e-11 2.68252e-09 * 2 8.262152321369406e-01 8.262152321257713e-01 1.11693e-11 5.59170e-10 3 -4.711254445971094e-01 -4.711254445900208e-01 7.08855e-12 3.25871e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.147032210164489e+00 1.147032210164534e+00 4.57412e-14 1.47014e-09 2 3.102949987379018e+00 3.102949987361634e+00 1.73848e-11 2.02701e-10 3 2.572092399388177e+00 2.572092399376721e+00 1.14557e-11 1.62421e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 3.318991139346387e-01 3.318991139698618e-01 3.52231e-11 9.23984e-09 * 2 -6.265098237387662e-01 -6.265098237411360e-01 2.36977e-12 1.75500e-10 3 8.640333866010539e-01 8.640333865639404e-01 3.71135e-11 1.72367e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 4.512373288875958e-01 4.512373289048554e-01 1.72595e-11 2.53789e-10 2 1.346871844693832e+00 1.346871844695578e+00 1.74638e-12 5.95016e-10 3 7.466190311919214e-01 7.466190311894593e-01 2.46214e-12 3.29796e-09 * ----------------------------------------------------------------------------------------------------- 7 Ni 1 8.556811715156196e-01 8.556811715013698e-01 1.42498e-11 3.37143e-10 2 -4.122076164386740e+00 -4.122076164369264e+00 1.74758e-11 1.44297e-10 3 -4.857123406726621e+00 -4.857123406685619e+00 4.10019e-11 3.53614e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -3.967285769994591e+00 -3.967285769993102e+00 1.48903e-12 3.29549e-10 2 -2.540902587738673e+00 -2.540902587756010e+00 1.73364e-11 1.85147e-10 3 -1.264215974926818e+00 -1.264215974871794e+00 5.50240e-11 3.20775e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.255440008095589e-01 1.255440007965446e-01 1.30143e-11 5.88456e-10 2 -2.885891638726607e+00 -2.885891638604234e+00 1.22373e-10 5.17050e-10 3 -2.650514901773550e+00 -2.650514901761279e+00 1.22715e-11 3.16977e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.785758642517642e+00 -1.785758642510407e+00 7.23510e-12 9.76758e-10 2 8.859466429207546e-01 8.859466428841668e-01 3.65878e-11 1.01745e-09 3 -2.030377215266239e+00 -2.030377215268172e+00 1.93312e-12 4.52593e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -9.781935789048087e-01 -9.781935789078441e-01 3.03535e-12 1.24149e-08 * 2 -1.454534614741392e+00 -1.454534614725185e+00 1.62066e-11 9.37766e-10 3 3.942116543977456e+00 3.942116544027987e+00 5.05307e-11 4.57917e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.058529431989511e+00 1.058529432008040e+00 1.85287e-11 1.37485e-10 2 2.416362166288851e+00 2.416362166318255e+00 2.94040e-11 1.49716e-10 3 2.317325354258828e+00 2.317325354200219e+00 5.86096e-11 5.02684e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.880018090918199e+00 -1.880018090951480e+00 3.32803e-11 3.11295e-10 2 -2.860769816917113e+00 -2.860769816932579e+00 1.54654e-11 4.62025e-10 3 -5.225401142699089e+00 -5.225401142741434e+00 4.23457e-11 8.86571e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.972937703090384e-01 -6.972937703092008e-01 1.62426e-13 7.63308e-11 2 6.566231451940561e-01 6.566231452129283e-01 1.88722e-11 4.55226e-11 3 6.709951437868626e-01 6.709951437642999e-01 2.25627e-11 1.68057e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.886188461937039e+00 4.886188461965840e+00 2.88001e-11 1.11997e-10 2 -2.454645892222047e+00 -2.454645892232770e+00 1.07234e-11 1.06981e-10 3 1.150534758718712e+00 1.150534758756765e+00 3.80529e-11 1.86124e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 2.843953952413641e+00 2.843953952412020e+00 1.62093e-12 2.05668e-10 2 3.713280658635607e+00 3.713280658657615e+00 2.20077e-11 6.10783e-10 3 1.528453708824398e+00 1.528453708679191e+00 1.45208e-10 1.26138e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -3.691277442926677e-01 -3.691277442842181e-01 8.44957e-12 5.32030e-10 2 -2.798835307565161e-01 -2.798835307865612e-01 3.00451e-11 3.20232e-10 3 -1.295343933159840e-01 -1.295343933331110e-01 1.71270e-11 1.64254e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.627836019700226e+00 1.627836019662574e+00 3.76523e-11 3.84155e-10 2 1.441649695110675e+00 1.441649695158964e+00 4.82887e-11 2.49269e-10 3 -1.141915781221799e+00 -1.141915781222071e+00 2.72449e-13 7.73723e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 9.287359971550979e-01 9.287359971698470e-01 1.47491e-11 5.69600e-10 2 1.520255285569522e-01 1.520255285827816e-01 2.58293e-11 5.76982e-10 3 -2.624024566537770e-01 -2.624024566644083e-01 1.06313e-11 2.93316e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.782814933690728e-01 -1.782814933961114e-01 2.70386e-11 8.50732e-11 2 1.465983254439297e+00 1.465983254451282e+00 1.19846e-11 1.77726e-10 3 -1.955941701224845e-01 -1.955941701206607e-01 1.82382e-12 2.44327e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -3.172610953658607e+00 -3.172610953605781e+00 5.28262e-11 1.32308e-10 2 1.003863529879470e-01 1.003863529927372e-01 4.79017e-12 2.07101e-10 3 1.186168748090060e+00 1.186168748201234e+00 1.11175e-10 5.51953e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.316427183325757e+00 1.316427183351576e+00 2.58189e-11 8.00959e-11 2 5.121668299150096e+00 5.121668299125382e+00 2.47145e-11 2.25804e-10 3 4.604734205036564e+00 4.604734205061232e+00 2.46674e-11 1.25044e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -6.875063431512871e-02 -6.875063429647865e-02 1.86501e-11 9.14026e-10 2 9.223027388264701e-01 9.223027388481404e-01 2.16703e-11 2.51175e-10 3 -4.235532996594245e-01 -4.235532996418007e-01 1.76238e-11 1.60926e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -6.346486520613870e-01 -6.346486521550004e-01 9.36135e-11 1.11710e-09 2 -6.314415410429275e-01 -6.314415410296721e-01 1.32554e-11 6.82321e-11 3 -1.427519487754403e+00 -1.427519487779219e+00 2.48159e-11 2.42444e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.026521085818211e+00 -1.026521085807012e+00 1.11986e-11 4.60813e-10 2 -2.192363759566057e+00 -2.192363759560038e+00 6.01963e-12 1.82862e-08 * 3 8.315274781550873e-01 8.315274781229974e-01 3.20899e-11 3.97826e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.994600124283494e+00 -1.994600124288704e+00 5.20961e-12 3.58227e-10 2 1.721626943300203e+00 1.721626943444104e+00 1.43901e-10 6.77596e-10 3 -1.752610345855189e+00 -1.752610345840158e+00 1.50309e-11 2.30868e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.890680735714823e+00 2.890680735845727e+00 1.30904e-10 4.25561e-10 2 -6.082548423824726e+00 -6.082548423743589e+00 8.11369e-11 3.18901e-10 3 6.517079363765604e-01 6.517079363464977e-01 3.00627e-11 7.03865e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.394687127409900e+00 -2.394687127435160e+00 2.52598e-11 1.85330e-09 2 2.986002233009247e+00 2.986002232976846e+00 3.24007e-11 2.67001e-10 3 -8.549595817598231e-01 -8.549595817102017e-01 4.96214e-11 1.86683e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.393797734520546e+00 -1.393797734577110e+00 5.65632e-11 7.97424e-10 2 -1.376095554883689e+00 -1.376095554291408e+00 5.92281e-10 2.36286e-09 * 3 1.680518344269914e+00 1.680518344332012e+00 6.20974e-11 2.27813e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -5.344155901188338e-01 -5.344155901131995e-01 5.63427e-12 4.98500e-09 * 2 8.135146813528975e-01 8.135146814235099e-01 7.06124e-11 1.22026e-10 3 6.553277397312401e-01 6.553277397356816e-01 4.44145e-12 3.87147e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.441435779353027e+00 1.441435779417403e+00 6.43765e-11 2.98837e-10 2 -8.772757024051712e-01 -8.772757024682700e-01 6.30989e-11 3.17474e-10 3 3.468548218411976e-01 3.468548219021511e-01 6.09535e-11 7.02602e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 8.187063785471558e-01 8.187063784995063e-01 4.76494e-11 9.88628e-10 2 1.254038518132988e+00 1.254038518231850e+00 9.88618e-11 3.90670e-11 3 2.428304862575628e-01 2.428304862684335e-01 1.08708e-11 4.37425e-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 = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 2.71271e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pt | a0 = 3.5213918685913086 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 -1.635457770182547e+00 -1.635457770205191e+00 2.26441e-11 2.88555e-10 2 7.389660301253934e-01 7.389660299926577e-01 1.32736e-10 1.57635e-10 3 -1.432534497823096e+00 -1.432534497827129e+00 4.03366e-12 1.55027e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -4.717933886801058e-01 -4.717933887625805e-01 8.24747e-11 4.34076e-10 2 -2.305869944209214e+00 -2.305869944206551e+00 2.66320e-12 4.87857e-10 3 -2.687562663508489e+00 -2.687562663498712e+00 9.77751e-12 3.30736e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 5.421718337233203e+00 5.421718337246141e+00 1.29372e-11 1.41073e-10 2 -2.875489109120920e+00 -2.875489109127693e+00 6.77280e-12 4.71405e-11 3 1.387636294221068e+00 1.387636294202477e+00 1.85916e-11 3.78182e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -3.558702050133840e+00 -3.558702050094248e+00 3.95914e-11 2.81520e-10 2 4.435248350277334e+00 4.435248350215979e+00 6.13545e-11 3.86803e-10 3 -3.810100888645831e+00 -3.810100888662949e+00 1.71188e-11 2.00172e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -8.754928718934371e-01 -8.754928718635148e-01 2.99223e-11 8.93787e-11 2 1.003994907303657e+00 1.003994907288312e+00 1.53453e-11 9.44103e-11 3 -2.134917574732083e-01 -2.134917574565796e-01 1.66286e-11 1.11886e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 2.183794288624212e-01 2.183794288847072e-01 2.22860e-11 7.34633e-11 2 3.169509347033241e-02 3.169509347256960e-02 2.23720e-12 3.17879e-10 3 -2.072517341511727e-01 -2.072517341390827e-01 1.20900e-11 1.23736e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 1.519960274534460e-01 1.519960274631929e-01 9.74690e-12 1.08854e-08 * 2 1.015518713665094e+00 1.015518713661346e+00 3.74833e-12 1.12624e-10 3 5.833112283182387e-01 5.833112283544787e-01 3.62400e-11 6.88964e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 2.455319650365462e+00 2.455319650264359e+00 1.01103e-10 2.34353e-10 2 -1.537273449753256e+00 -1.537273449622240e+00 1.31015e-10 6.83455e-10 3 3.022112770368110e+00 3.022112770361011e+00 7.09877e-12 6.98918e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -1.371206894028333e+00 -1.371206894025611e+00 2.72160e-12 1.88454e-11 2 1.521993599182351e+00 1.521993599201990e+00 1.96398e-11 1.06456e-10 3 7.767252574653073e-01 7.767252574129465e-01 5.23608e-11 2.69243e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -1.439754554258096e+00 -1.439754554274133e+00 1.60378e-11 2.99314e-10 2 1.167426530433937e+00 1.167426530444178e+00 1.02407e-11 9.58358e-09 * 3 3.182689960190041e-01 3.182689959742698e-01 4.47343e-11 2.13889e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 4.721270923021702e+00 4.721270923227517e+00 2.05815e-10 4.51707e-09 * 2 1.528468528562865e+00 1.528468528496519e+00 6.63465e-11 9.97599e-10 3 -5.808824869819698e+00 -5.808824869695344e+00 1.24355e-10 1.27099e-09 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -7.338658296812202e-01 -7.338658296874609e-01 6.24079e-12 2.04175e-10 2 7.059784730187578e-01 7.059784729841968e-01 3.45610e-11 2.90363e-10 3 -5.887633872094107e-01 -5.887633871727288e-01 3.66819e-11 1.21487e-09 ----------------------------------------------------------------------------------------------------- 13 Pt 1 2.736751947673184e+00 2.736751947753810e+00 8.06257e-11 2.23541e-10 2 5.096364949925111e-02 5.096364946999311e-02 2.92580e-11 4.73146e-10 3 -4.250920665462308e-02 -4.250920666669047e-02 1.20674e-11 3.83949e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.494194055201334e+00 -1.494194055201160e+00 1.73861e-13 1.96789e-11 2 -1.354532979293398e+00 -1.354532979292432e+00 9.66338e-13 5.43574e-11 3 1.175982232916581e+00 1.175982232917727e+00 1.14686e-12 1.11079e-09 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -4.189577794036044e-01 -4.189577793818580e-01 2.17464e-11 1.04604e-10 2 1.906461462982617e+00 1.906461463000227e+00 1.76101e-11 2.58316e-10 3 -1.405782817828306e+00 -1.405782817829006e+00 7.00107e-13 1.21227e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.367675295991324e+00 1.367675295986715e+00 4.60898e-12 1.51110e-11 2 -7.353605608438535e-01 -7.353605607431886e-01 1.00665e-10 2.25088e-10 3 -1.366087035840255e+00 -1.366087035856414e+00 1.61584e-11 7.33897e-08 * ----------------------------------------------------------------------------------------------------- 17 Pt 1 -4.447378225826433e-01 -4.447378225437866e-01 3.88567e-11 1.71244e-09 2 -3.102490560050746e+00 -3.102490560042913e+00 7.83240e-12 6.64917e-11 3 2.859180089019661e+00 2.859180088999824e+00 1.98370e-11 1.86368e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -6.247339666242705e+00 -6.247339666193373e+00 4.93321e-11 6.41583e-10 2 8.737717240310795e-01 8.737717241027280e-01 7.16485e-11 8.43006e-10 3 -8.004250863684039e+00 -8.004250863785957e+00 1.01918e-10 1.04970e-09 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -1.406550052011193e+00 -1.406550051943209e+00 6.79838e-11 3.47317e-10 2 -8.740123443672454e+00 -8.740123443623654e+00 4.88001e-11 2.13584e-07 * 3 2.627866834396277e+00 2.627866834427313e+00 3.10361e-11 3.21148e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -3.339626798377541e+00 -3.339626798442708e+00 6.51679e-11 2.69019e-10 2 1.639074568106146e+00 1.639074568088067e+00 1.80800e-11 1.48539e-10 3 1.361438612631117e+00 1.361438612626175e+00 4.94138e-12 1.04681e-09 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.364043279429330e+00 -1.364043279398585e+00 3.07445e-11 2.52888e-10 2 -8.574362405301592e-01 -8.574362405019059e-01 2.82533e-11 1.27780e-10 3 -1.960467608396528e+00 -1.960467608325573e+00 7.09546e-11 2.16687e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -1.331657061622832e-02 -1.331657067643356e-02 6.02052e-11 1.37286e-10 2 -4.113893242559379e+00 -4.113893242552753e+00 6.62581e-12 1.24697e-09 3 -3.784623406934692e+00 -3.784623406940773e+00 6.08136e-12 9.66910e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 2.180540770916004e+00 2.180540770801143e+00 1.14861e-10 1.16354e-10 2 -5.164870101533531e-01 -5.164870101622629e-01 8.90987e-12 1.01471e-10 3 2.295567396845019e+00 2.295567396742494e+00 1.02525e-10 1.93634e-09 ----------------------------------------------------------------------------------------------------- 24 Pt 1 9.320218553645576e+00 9.320218553665377e+00 1.98010e-11 1.11374e-10 2 1.780880893329325e+00 1.780880893334068e+00 4.74243e-12 6.98037e-10 3 7.018855265632932e+00 7.018855265654873e+00 2.19407e-11 3.24400e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -6.429179045920476e+00 -6.429179045663696e+00 2.56779e-10 8.31265e-10 2 9.571034195796707e-01 9.571034196046659e-01 2.49952e-11 3.35270e-10 3 4.566713204650512e+00 4.566713204555141e+00 9.53708e-11 9.08566e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -5.827081707249079e-01 -5.827081706879793e-01 3.69286e-11 1.28084e-09 2 2.613567612908108e-02 2.613567615557054e-02 2.64895e-11 6.96446e-10 3 1.104929333440628e+00 1.104929333373533e+00 6.70957e-11 4.90935e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 3.144470173336089e+00 3.144470173350766e+00 1.46771e-11 3.91398e-10 2 -3.318691129310761e+00 -3.318691129229940e+00 8.08211e-11 2.81133e-10 3 7.404131626326981e-01 7.404131625751730e-01 5.75251e-11 1.34683e-09 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -2.494612209338190e+00 -2.494612209326447e+00 1.17431e-11 6.07132e-11 2 3.627146207146493e+00 3.627146207259312e+00 1.12818e-10 1.71891e-08 * 3 -7.160213128750613e-01 -7.160213128701767e-01 4.88465e-12 9.14151e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 3.726043938843137e+00 3.726043938787828e+00 5.53091e-11 1.71330e-10 2 4.511047692514884e+00 4.511047692487419e+00 2.74651e-11 2.33144e-10 3 -2.806861381517068e-01 -2.806861381940072e-01 4.23004e-11 3.23993e-09 * ----------------------------------------------------------------------------------------------------- 30 Pt 1 -3.369412092949338e-01 -3.369412091941656e-01 1.00768e-10 2.20161e-10 2 -8.875499134856570e-01 -8.875499134923401e-01 6.68310e-12 1.24919e-10 3 -5.717654149844904e-01 -5.717654149550954e-01 2.93950e-11 5.68752e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -2.928205841823123e-01 -2.928205841748508e-01 7.46153e-12 7.12879e-11 2 3.328487135840577e+00 3.328487135834980e+00 5.59686e-12 8.22529e-11 3 3.250385475644911e+00 3.250385475608664e+00 3.62470e-11 7.59979e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -4.930844451585747e-01 -4.930844451495378e-01 9.03699e-12 1.95333e-10 2 -5.051650722156971e-01 -5.051650722549734e-01 3.92764e-11 3.78984e-10 3 -2.086625502214577e-01 -2.086625502376404e-01 1.61827e-11 5.57183e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 4.52108e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ni Pt | a0 = 3.770158953166537 | (Configuration in file "config-NiPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.497256094899196e+00 1.497256094883051e+00 1.61451e-11 4.31533e-10 2 7.933671509678171e-01 7.933671508937388e-01 7.40783e-11 1.00730e-10 3 -7.864666814885597e-01 -7.864666815124369e-01 2.38772e-11 1.55970e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 7.499349002200519e-01 7.499349002122563e-01 7.79565e-12 3.23939e-10 2 -5.736504839998011e+00 -5.736504839944139e+00 5.38716e-11 3.32806e-10 3 -2.321140380619415e-01 -2.321140380617522e-01 1.89321e-13 1.12588e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -9.856249628065074e-01 -9.856249628062452e-01 2.62124e-13 1.84839e-10 2 7.340964607850763e-01 7.340964607774488e-01 7.62745e-12 1.58855e-10 3 -5.376044571998780e-01 -5.376044572457090e-01 4.58310e-11 7.64117e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -9.883754032302161e-02 -9.883754031516558e-02 7.85604e-12 1.70325e-09 * 2 7.642732672272915e-01 7.642732672616603e-01 3.43688e-11 2.70773e-11 3 1.164107039114900e+00 1.164107039128672e+00 1.37721e-11 3.94098e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 3.254900846638702e-01 3.254900846691996e-01 5.32940e-12 2.17129e-10 2 7.859463713184192e-01 7.859463713190515e-01 6.32383e-13 1.35342e-10 3 6.199195607130362e-01 6.199195607240496e-01 1.10134e-11 3.39459e-09 * ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.170343521636409e+00 -1.170343521636331e+00 7.79377e-14 3.61313e-09 * 2 1.541379874191960e-01 1.541379874222644e-01 3.06841e-12 3.52756e-10 3 9.554788064592742e-01 9.554788064809843e-01 2.17101e-11 7.14353e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -9.635365500946604e-01 -9.635365501817816e-01 8.71212e-11 2.40000e-10 2 1.171723116098875e+00 1.171723116102755e+00 3.88001e-12 9.21461e-11 3 5.604335862070351e-01 5.604335862064862e-01 5.48894e-13 1.17456e-09 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -2.131921973968315e-01 -2.131921973814921e-01 1.53394e-11 6.97465e-11 2 -1.901829814811024e+00 -1.901829814829635e+00 1.86111e-11 3.94738e-10 3 -1.632601187931607e+00 -1.632601187940493e+00 8.88578e-12 2.78471e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.307644585574415e+00 -2.307644585566413e+00 8.00204e-12 9.47824e-11 2 2.441251360859631e+00 2.441251360860915e+00 1.28386e-12 4.01585e-11 3 4.230582411990115e-01 4.230582412053904e-01 6.37890e-12 4.04438e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 1.227912455694277e-01 1.227912455818016e-01 1.23739e-11 1.41154e-10 2 -8.146018263189847e-01 -8.146018263361660e-01 1.71813e-11 5.00884e-10 3 6.272481929859495e-01 6.272481929827118e-01 3.23763e-12 1.07440e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -3.154992812286823e-01 -3.154992811716441e-01 5.70382e-11 4.18121e-10 2 7.741242066907666e-01 7.741242066645228e-01 2.62439e-11 3.37564e-09 * 3 -1.575044594407093e+00 -1.575044594425337e+00 1.82436e-11 1.52937e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -3.401032890655476e+00 -3.401032890655689e+00 2.12719e-13 9.79568e-11 2 -1.590104150217006e-01 -1.590104150262183e-01 4.51769e-12 2.32893e-11 3 -3.601884741574654e+00 -3.601884741593504e+00 1.88507e-11 4.12532e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.188764091506603e+00 1.188764091507688e+00 1.08558e-12 1.02195e-09 2 8.234757954855562e-01 8.234757954705646e-01 1.49916e-11 1.79181e-06 * 3 9.385691519377481e-01 9.385691519803198e-01 4.25716e-11 1.33701e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.063670360936269e+00 1.063670360927197e+00 9.07141e-12 4.19444e-11 2 3.520790280072834e+00 3.520790280077676e+00 4.84235e-12 1.56356e-10 3 -3.008049137598766e+00 -3.008049137577929e+00 2.08371e-11 3.59957e-09 * ----------------------------------------------------------------------------------------------------- 15 Ni 1 5.054705557717352e+00 5.054705557697032e+00 2.03197e-11 1.05877e-10 2 -4.370009355043447e+00 -4.370009355091246e+00 4.77991e-11 1.64448e-09 * 3 -3.704366089531467e+00 -3.704366089507213e+00 2.42544e-11 1.32821e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -2.274043717579977e+00 -2.274043717625575e+00 4.55977e-11 3.69932e-10 2 1.363360905081379e+00 1.363360905082852e+00 1.47349e-12 3.50399e-09 * 3 -1.799238780162068e+00 -1.799238780279740e+00 1.17672e-10 3.85233e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 3.458237927695267e-01 3.458237927855103e-01 1.59836e-11 5.92601e-11 2 -9.911854057337236e-01 -9.911854057417135e-01 7.98994e-12 2.99514e-10 3 -1.605235105960336e+00 -1.605235105968594e+00 8.25806e-12 2.64815e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -8.719429076998653e-01 -8.719429077167361e-01 1.68708e-11 8.15573e-11 2 -1.687252237885640e+00 -1.687252237887833e+00 2.19358e-12 3.32166e-10 3 1.470395175490989e+00 1.470395175538581e+00 4.75928e-11 1.44931e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 4.759138235044656e+00 4.759138235054774e+00 1.01181e-11 1.66529e-10 2 -3.717610944460819e+00 -3.717610944526023e+00 6.52043e-11 2.43342e-10 3 -3.274603498600385e-03 -3.274603496451175e-03 2.14921e-12 6.20111e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -4.025601468125543e+00 -4.025601468154354e+00 2.88116e-11 9.09059e-11 2 5.881202892577359e+00 5.881202892613009e+00 3.56506e-11 1.43657e-08 * 3 1.494481024276756e+00 1.494481024277787e+00 1.03162e-12 2.41911e-09 * ----------------------------------------------------------------------------------------------------- 21 Pt 1 1.587182932643239e+00 1.587182932643507e+00 2.68230e-13 8.88556e-11 2 -1.303521257560667e-01 -1.303521257249800e-01 3.10867e-11 2.28083e-10 3 8.513429278207750e-01 8.513429278437028e-01 2.29278e-11 8.09047e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -4.130307767579274e-01 -4.130307768043132e-01 4.63858e-11 1.50246e-10 2 -9.642643702060401e-01 -9.642643702285872e-01 2.25472e-11 7.39894e-10 3 8.649277609110897e-01 8.649277609250663e-01 1.39766e-11 1.77957e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -5.867399680753259e-01 -5.867399680778940e-01 2.56806e-12 1.35173e-10 2 1.459071636981687e+00 1.459071636982844e+00 1.15730e-12 5.35174e-11 3 -1.501206419092444e+00 -1.501206419081464e+00 1.09799e-11 7.84108e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -1.244456422084937e+00 -1.244456422044448e+00 4.04887e-11 2.79939e-10 2 -1.675661779354682e+00 -1.675661779384367e+00 2.96851e-11 1.57050e-10 3 -2.415727303015610e-01 -2.415727303019562e-01 3.95239e-13 2.43224e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 6.564951118269059e-01 6.564951119037635e-01 7.68576e-11 9.33241e-10 2 9.337267591407667e-01 9.337267590929413e-01 4.78254e-11 3.72556e-11 3 -4.129196855277137e-01 -4.129196856273016e-01 9.95879e-11 6.88162e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 3.567334119301857e+00 3.567334119348079e+00 4.62226e-11 1.07439e-10 2 5.064590903908760e-01 5.064590903805518e-01 1.03242e-11 1.52804e-10 3 3.765272062425096e+00 3.765272062404701e+00 2.03952e-11 7.42006e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -8.740771101476611e-01 -8.740771101167978e-01 3.08633e-11 4.11971e-10 2 -1.182596109563745e+00 -1.182596109544163e+00 1.95828e-11 3.15636e-09 * 3 -4.533367643806214e-01 -4.533367643523614e-01 2.82601e-11 3.40245e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 7.629654570004278e-01 7.629654569821084e-01 1.83195e-11 2.70852e-11 2 -8.868046285336986e-01 -8.868046285287091e-01 4.98945e-12 1.85472e-10 3 -7.282214404999277e-01 -7.282214404414162e-01 5.85114e-11 4.15125e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -5.916251527397237e+00 -5.916251527385439e+00 1.17977e-11 2.86191e-10 2 -2.184025954434625e+00 -2.184025954463223e+00 2.85980e-11 2.19438e-10 3 4.843629633659296e+00 4.843629633493887e+00 1.65409e-10 1.61010e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 2.942516893055892e+00 2.942516893066170e+00 1.02784e-11 4.11500e-10 2 2.856194065810023e+00 2.856194065826282e+00 1.62590e-11 4.16517e-10 3 1.658169781570246e+00 1.658169781524581e+00 4.56646e-11 1.63783e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 1.424122662158920e+00 1.424122662182456e+00 2.35356e-11 2.16276e-10 2 2.495155771729382e-01 2.495155771612796e-01 1.16586e-11 2.02650e-10 3 -1.766661434968411e-01 -1.766661435278241e-01 3.09830e-11 1.71986e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -3.863361117297160e-01 -3.863361118036955e-01 7.39794e-11 8.22568e-11 2 1.188992883041715e+00 1.188992883045667e+00 3.95151e-12 8.10138e-09 * 3 1.762769655942879e+00 1.762769655945232e+00 2.35301e-12 5.49250e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 6.56327e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.52108e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 4.52108e-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.