!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mendelev_Han_VFe__MO_249706810527_004 Supported species : Fe V 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 = 3.65840435028 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.826104780545250e-01 1.826104780941329e-01 3.96079e-11 1.42324e-09 2 -8.042880552193542e-02 -8.042880578822453e-02 2.66289e-10 2.14316e-09 3 -3.536362843713624e-01 -3.536362844861248e-01 1.14762e-10 1.60835e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.371004047813113e-01 -5.371004043461889e-01 4.35122e-10 7.10156e-09 2 6.470094154311458e-01 6.470094149776904e-01 4.53455e-10 2.57590e-07 * 3 6.417780678023850e-01 6.417780675828602e-01 2.19525e-10 1.80393e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.328796352204825e-01 5.328796362618183e-01 1.04134e-09 2.53645e-09 2 4.344962036333769e-01 4.344962044365737e-01 8.03197e-10 4.84878e-09 3 6.481550712598412e-01 6.481550708157744e-01 4.44067e-10 3.47884e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.826576749904977e-01 6.826576769323882e-01 1.94189e-09 1.61206e-09 2 3.911240620475821e-01 3.911240621935083e-01 1.45926e-10 8.18737e-09 3 6.467893798333658e-01 6.467893792351799e-01 5.98186e-10 2.68752e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.916510617256980e-01 2.916510615372913e-01 1.88407e-10 5.68757e-09 2 1.825788889419952e-01 1.825788884109716e-01 5.31024e-10 5.07694e-09 3 -6.997792768855475e-02 -6.997792790953389e-02 2.20979e-10 4.43916e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.259771869333830e-01 -7.259771873525211e-01 4.19138e-10 3.63323e-09 2 3.689657058484012e-01 3.689657047402848e-01 1.10812e-09 3.16019e-09 3 7.088686705623887e-01 7.088686696709807e-01 8.91408e-10 1.60034e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.329219491539582e+00 1.329219489453084e+00 2.08650e-09 7.31100e-09 2 -2.187314722031029e+00 -2.187314721464944e+00 5.66085e-10 3.53760e-09 3 -2.985605928286298e+00 -2.985605927662659e+00 6.23639e-10 3.89755e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.529087171684231e+00 -1.529087171644195e+00 4.00353e-11 4.86268e-09 2 -3.024563013609406e-01 -3.024563017323456e-01 3.71405e-10 1.93155e-09 3 -1.094381114016467e+00 -1.094381114572876e+00 5.56409e-10 6.93337e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.724773054307988e-01 1.724773051357021e-01 2.95097e-10 1.97299e-09 2 -1.972738714242954e+00 -1.972738713798521e+00 4.44433e-10 2.30597e-09 3 -1.603913338422096e+00 -1.603913338629071e+00 2.06975e-10 1.40831e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -9.661965013235545e-01 -9.661965023074705e-01 9.83916e-10 3.78743e-09 2 9.608081376909496e-01 9.608081378957786e-01 2.04829e-10 3.76061e-09 3 -1.214408248530685e+00 -1.214408249703182e+00 1.17250e-09 1.90713e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.657536886926118e-01 -4.657536897217823e-01 1.02917e-09 2.22803e-09 2 -1.408357432082301e+00 -1.408357432724357e+00 6.42056e-10 7.22328e-09 3 1.056085891561899e+00 1.056085892894052e+00 1.33215e-09 1.70177e-08 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.772449015879062e-01 2.772449001156410e-01 1.47227e-09 3.43706e-09 2 1.788638117077387e+00 1.788638117132187e+00 5.47995e-11 5.78807e-09 3 1.671736165443948e+00 1.671736165719553e+00 2.75605e-10 3.36769e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.995725211580189e-01 -8.995725222932078e-01 1.13519e-09 1.75508e-09 2 -1.881293862404985e+00 -1.881293863784541e+00 1.37956e-09 7.48476e-09 3 -2.703835024995103e+00 -2.703835026695723e+00 1.70062e-09 9.59118e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.026585369775156e-01 1.026585387575458e-01 1.78003e-09 3.29490e-10 2 5.370183636945072e-01 5.370183640530959e-01 3.58589e-10 4.72366e-09 3 -2.471958641358321e-02 -2.471958802674567e-02 1.61316e-09 2.54161e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.513751552447018e+00 2.513751549906969e+00 2.54005e-09 2.83511e-09 2 -1.048434013830343e+00 -1.048434014400471e+00 5.70129e-10 2.25220e-09 3 8.851394992207198e-01 8.851394995919216e-01 3.71202e-10 1.04916e-08 ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.489830661418512e-01 8.489830659989824e-01 1.42869e-10 7.96811e-09 2 1.761315943801153e+00 1.761315943642736e+00 1.58417e-10 1.69883e-09 3 1.083981625474235e+00 1.083981624013437e+00 1.46080e-09 1.38838e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 6.754500679493756e-01 6.754500678721700e-01 7.72056e-11 1.05222e-09 2 6.219272037989076e-01 6.219272037789093e-01 1.99983e-11 3.80429e-09 3 -1.010583009596077e-01 -1.010582994411863e-01 1.51842e-09 8.52784e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -8.778874877031014e-01 -8.778874879558427e-01 2.52741e-10 2.64255e-09 2 3.344050290589113e-01 3.344050296833908e-01 6.24480e-10 6.80320e-09 3 1.212820097143303e+00 1.212820096093456e+00 1.04985e-09 5.74948e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.153999730289411e-01 2.153999730190974e-01 9.84371e-12 1.26567e-09 2 6.599320963750355e-01 6.599320964670667e-01 9.20313e-11 2.20545e-07 * 3 -7.656415278260955e-01 -7.656415273947348e-01 4.31361e-10 6.61418e-09 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.915627801583942e-01 7.915627807226636e-01 5.64269e-10 4.50811e-09 2 4.584930213087457e-01 4.584930203778038e-01 9.30942e-10 1.53538e-08 3 -9.780117422397229e-01 -9.780117419346359e-01 3.05087e-10 1.43033e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.875037652625827e+00 -1.875037650801668e+00 1.82416e-09 1.99844e-09 2 -2.688235926611575e-02 -2.688235909490711e-02 1.71209e-10 2.77105e-09 3 1.670291683489732e+00 1.670291684009217e+00 5.19485e-10 8.15321e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 3.011126294972724e-01 3.011126300533448e-01 5.56072e-10 2.51157e-09 2 2.224866817784692e+00 2.224866817546017e+00 2.38676e-10 6.59453e-10 3 2.434879325548303e+00 2.434879327129626e+00 1.58132e-09 1.15779e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -5.790017118751832e-01 -5.790017120262715e-01 1.51088e-10 2.81198e-09 2 4.599657728047267e-01 4.599657729569501e-01 1.52223e-10 2.83570e-09 3 -3.828575553581785e-01 -3.828575557398969e-01 3.81718e-10 2.08538e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.462679953115781e-01 3.462679926748723e-01 2.63671e-09 1.99047e-09 2 -2.088295541933763e-02 -2.088295543607445e-02 1.67368e-11 7.45579e-09 3 -1.040151282636899e+00 -1.040151282031856e+00 6.05043e-10 7.44627e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.949283084408103e-01 -2.949283085400206e-01 9.92103e-11 4.25461e-09 2 -1.093409620359336e+00 -1.093409619888937e+00 4.70400e-10 1.02857e-08 3 1.904546074062804e-01 1.904546055243492e-01 1.88193e-09 3.66934e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.053270795297465e+00 -1.053270796067844e+00 7.70379e-10 1.51804e-09 2 9.167948121833938e-01 9.167948093049169e-01 2.87848e-09 3.83010e-09 3 -1.342925667263470e+00 -1.342925665150497e+00 2.11297e-09 6.82814e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.276881111279595e+00 1.276881111550377e+00 2.70783e-10 9.88483e-09 2 -3.354198571688698e+00 -3.354198571836183e+00 1.47485e-10 8.34815e-09 3 3.823720160083714e-01 3.823720168662200e-01 8.57849e-10 9.19538e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.257046644181274e+00 -1.257046644782967e+00 6.01692e-10 1.26467e-09 2 1.355323428390579e+00 1.355323428349639e+00 4.09399e-11 3.19864e-09 3 -1.982536987834139e-01 -1.982536988325357e-01 4.91219e-11 6.23240e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.273244063286358e-01 -4.273244067405353e-01 4.11900e-10 8.22130e-09 2 -1.149880768312820e+00 -1.149880768909478e+00 5.96658e-10 2.22861e-09 3 8.133539425087177e-01 8.133539434415692e-01 9.32851e-10 2.62329e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 5.383312214768857e-03 5.383311848903228e-03 3.65866e-10 2.95736e-09 2 7.736531118649755e-01 7.736531109807075e-01 8.84268e-10 1.91372e-09 3 2.951895973406374e-01 2.951895972604557e-01 8.01818e-11 3.76898e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.533023486593281e-01 1.533023489131080e-01 2.53780e-10 2.77681e-09 2 -9.559197815268690e-01 -9.559197815047124e-01 2.21566e-11 1.71413e-09 3 -2.037352886773898e-01 -2.037352887360502e-01 5.86604e-11 4.89040e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 7.886905588102793e-01 7.886905589635755e-01 1.53296e-10 6.79446e-09 2 6.048817763111960e-01 6.048817767495613e-01 4.38365e-10 1.74264e-09 3 7.212168758647972e-01 7.212168748452836e-01 1.01951e-09 5.06962e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = --------------------------------- = 6.79629e-08 max{(|F_model|+|F_numer|)/2, 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 = V | a0 = 3.86302185059 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 6.023070680657532e-01 6.023070681621827e-01 9.64295e-11 1.24154e-09 2 7.558906962263685e-01 7.558906972208607e-01 9.94492e-10 3.92233e-09 3 9.708207815031177e-01 9.708207811403871e-01 3.62731e-10 1.99975e-09 ----------------------------------------------------------------------------------------------------- 2 V 1 -4.484877948341041e-01 -4.484877949500518e-01 1.15948e-10 7.42427e-09 2 -4.717136317158953e-01 -4.717136332934351e-01 1.57754e-09 7.86845e-09 3 1.052666369688673e+00 1.052666368951058e+00 7.37614e-10 9.76030e-09 ----------------------------------------------------------------------------------------------------- 3 V 1 -3.212101313050703e-01 -3.212101316698215e-01 3.64751e-10 8.44488e-09 2 1.876882790811411e+00 1.876882790485999e+00 3.25411e-10 4.99317e-09 3 -4.674394064577644e-01 -4.674394071965146e-01 7.38750e-10 1.50050e-09 ----------------------------------------------------------------------------------------------------- 4 V 1 1.414839787198886e+00 1.414839787047272e+00 1.51614e-10 1.06186e-09 2 -6.911251936450179e-01 -6.911251933633242e-01 2.81694e-10 2.97436e-09 3 3.928721784711862e-01 3.928721781273814e-01 3.43805e-10 4.59903e-09 ----------------------------------------------------------------------------------------------------- 5 V 1 -2.155884045575784e-01 -2.155884049207865e-01 3.63208e-10 5.29022e-09 2 1.624602313587640e+00 1.624602314058536e+00 4.70896e-10 5.89263e-10 3 1.651707165084372e+00 1.651707163457025e+00 1.62735e-09 1.40536e-09 ----------------------------------------------------------------------------------------------------- 6 V 1 -1.019842850455252e+00 -1.019842850125788e+00 3.29464e-10 2.78518e-09 2 -9.761740144074410e-01 -9.761740136578456e-01 7.49595e-10 3.73626e-10 3 5.161567948015443e-01 5.161567949784076e-01 1.76863e-10 1.24673e-08 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.930655109322858e-01 -5.930655148036511e-01 3.87137e-09 1.41272e-08 2 1.097773123129142e+00 1.097773123890924e+00 7.61781e-10 5.52543e-09 3 -3.309607586601395e-01 -3.309607588738701e-01 2.13731e-10 1.29058e-09 ----------------------------------------------------------------------------------------------------- 8 V 1 -7.109243093445915e-01 -7.109243092429496e-01 1.01642e-10 6.57806e-09 2 8.459546537662083e-01 8.459546513265023e-01 2.43971e-09 4.77027e-09 3 -2.189671366978779e+00 -2.189671364680713e+00 2.29807e-09 9.19368e-09 ----------------------------------------------------------------------------------------------------- 9 V 1 1.542185256621200e+00 1.542185256699966e+00 7.87659e-11 3.06014e-09 2 1.096184250025319e-01 1.096184245138085e-01 4.88723e-10 2.32234e-09 3 1.224776866661676e+00 1.224776866902980e+00 2.41304e-10 2.40924e-09 ----------------------------------------------------------------------------------------------------- 10 V 1 -1.819657345056684e-01 -1.819657346187143e-01 1.13046e-10 4.00835e-09 2 -1.656493514925259e+00 -1.656493514958807e+00 3.35483e-11 8.99655e-09 3 1.552562872458165e+00 1.552562872566736e+00 1.08571e-10 6.94013e-09 ----------------------------------------------------------------------------------------------------- 11 V 1 2.095433585297441e-01 2.095433579727399e-01 5.57004e-10 5.06736e-07 * 2 4.996716707590074e-01 4.996716695462860e-01 1.21272e-09 6.40663e-09 3 3.323583327915934e-01 3.323583343447831e-01 1.55319e-09 7.68264e-09 ----------------------------------------------------------------------------------------------------- 12 V 1 1.079152582660246e+00 1.079152581346982e+00 1.31326e-09 1.22333e-09 2 -1.443487372658026e+00 -1.443487372549550e+00 1.08475e-10 3.76099e-09 3 -1.005400446118247e-01 -1.005400444141988e-01 1.97626e-10 6.79088e-09 ----------------------------------------------------------------------------------------------------- 13 V 1 -2.433874982415050e+00 -2.433874982423860e+00 8.81073e-12 1.62322e-08 2 5.676035804660492e-01 5.676035817452353e-01 1.27919e-09 1.16558e-08 3 -1.969761701860177e+00 -1.969761701947490e+00 8.73135e-11 1.64678e-08 ----------------------------------------------------------------------------------------------------- 14 V 1 -9.194731154407809e-01 -9.194731154930962e-01 5.23153e-11 3.07655e-09 2 -1.069856994047636e+00 -1.069856994308071e+00 2.60435e-10 6.33123e-09 3 1.435758027079818e+00 1.435758027948208e+00 8.68390e-10 2.01486e-09 ----------------------------------------------------------------------------------------------------- 15 V 1 2.719864730119958e+00 2.719864730177787e+00 5.78293e-11 3.98227e-09 2 1.018661741566055e+00 1.018661741468714e+00 9.73408e-11 7.26002e-09 3 1.860280981931065e+00 1.860280981672054e+00 2.59011e-10 5.52825e-09 ----------------------------------------------------------------------------------------------------- 16 V 1 -4.456402072468725e-01 -4.456402068276180e-01 4.19255e-10 5.56347e-09 2 6.247327317130638e-01 6.247327316540296e-01 5.90341e-11 1.41866e-08 3 -1.333281274090475e-01 -1.333281268552331e-01 5.53814e-10 7.96862e-09 ----------------------------------------------------------------------------------------------------- 17 V 1 1.286727404160035e+00 1.286727404233687e+00 7.36518e-11 4.28960e-09 2 1.537160970410212e+00 1.537160969738758e+00 6.71454e-10 2.78349e-09 3 9.650299518530729e-02 9.650299594263728e-02 7.57330e-10 3.75753e-09 ----------------------------------------------------------------------------------------------------- 18 V 1 -1.030751703620420e+00 -1.030751704129991e+00 5.09571e-10 1.34447e-09 2 -1.377324310004068e+00 -1.377324312886520e+00 2.88245e-09 8.98396e-07 * 3 -1.292329412623888e+00 -1.292329409873396e+00 2.75049e-09 3.13897e-09 ----------------------------------------------------------------------------------------------------- 19 V 1 -3.955987521207801e-01 -3.955987508572630e-01 1.26352e-09 6.59166e-09 2 1.027950416127697e+00 1.027950418608034e+00 2.48034e-09 1.84838e-08 3 -1.227790756435781e+00 -1.227790756545412e+00 1.09631e-10 4.34873e-09 ----------------------------------------------------------------------------------------------------- 20 V 1 1.255873807093969e+00 1.255873807369396e+00 2.75427e-10 9.53659e-09 2 -5.168441329620563e-01 -5.168441332032156e-01 2.41159e-10 9.98472e-09 3 -1.144751897783701e+00 -1.144751897569535e+00 2.14166e-10 1.01613e-08 ----------------------------------------------------------------------------------------------------- 21 V 1 -6.051449754384586e-01 -6.051449754722961e-01 3.38375e-11 2.37708e-09 2 -1.627564560934484e+00 -1.627564564425184e+00 3.49070e-09 1.33193e-08 3 2.176973039993640e+00 2.176973042420845e+00 2.42721e-09 4.02688e-09 ----------------------------------------------------------------------------------------------------- 22 V 1 1.849319788190800e+00 1.849319788120194e+00 7.06062e-11 7.17112e-09 2 -9.572618140957736e-01 -9.572618132797251e-01 8.16048e-10 4.25329e-10 3 4.339349768302843e-01 4.339349770144913e-01 1.84207e-10 1.75401e-08 ----------------------------------------------------------------------------------------------------- 23 V 1 -1.589403027686247e+00 -1.589403027385615e+00 3.00633e-10 1.34922e-09 2 1.135019335557291e+00 1.135019335418785e+00 1.38506e-10 1.60044e-09 3 -1.255174086721763e+00 -1.255174087171822e+00 4.50060e-10 1.28147e-09 ----------------------------------------------------------------------------------------------------- 24 V 1 6.528576663700983e-01 6.528576666561003e-01 2.86002e-10 2.84974e-09 2 -2.484479734760429e-01 -2.484479736614475e-01 1.85405e-10 6.62656e-09 3 3.685121768426411e-01 3.685121769592377e-01 1.16597e-10 1.19792e-08 ----------------------------------------------------------------------------------------------------- 25 V 1 1.808709834805349e+00 1.808709833233297e+00 1.57205e-09 8.03269e-09 2 8.374754165597530e-01 8.374754173852427e-01 8.25490e-10 1.37084e-08 3 4.500047991394067e-01 4.500047999557559e-01 8.16349e-10 3.32091e-09 ----------------------------------------------------------------------------------------------------- 26 V 1 -2.319692428489213e+00 -2.319692427689296e+00 7.99917e-10 1.66675e-08 2 -1.465542746228174e+00 -1.465542745637924e+00 5.90249e-10 8.81014e-10 3 -2.070821095218630e+00 -2.070821095109060e+00 1.09570e-10 1.17240e-09 ----------------------------------------------------------------------------------------------------- 27 V 1 -1.118119382132431e+00 -1.118119382503297e+00 3.70865e-10 5.92377e-07 * 2 3.411260337243210e-01 3.411260333361072e-01 3.88214e-10 2.29104e-09 3 -5.138501018826783e-01 -5.138501012435855e-01 6.39093e-10 2.62674e-09 ----------------------------------------------------------------------------------------------------- 28 V 1 1.607008668559073e+00 1.607008668199811e+00 3.59261e-10 5.51644e-09 2 -9.203408608849748e-01 -9.203408608729383e-01 1.20365e-11 2.86268e-09 3 -1.076907494584633e+00 -1.076907494566200e+00 1.84333e-11 3.48658e-09 ----------------------------------------------------------------------------------------------------- 29 V 1 -7.575482667968045e-01 -7.575482755594748e-01 8.76267e-09 1.13194e-08 2 1.293256865437937e+00 1.293256864942330e+00 4.95607e-10 1.02019e-08 3 -4.387793107532756e-01 -4.387793103307980e-01 4.22478e-10 1.50108e-08 ----------------------------------------------------------------------------------------------------- 30 V 1 -1.528619847183453e+00 -1.528619846968857e+00 2.14596e-10 2.53951e-09 2 -1.653300144397965e+00 -1.653300144360575e+00 3.73903e-11 4.68247e-09 3 4.843780750432500e-02 4.843780847656307e-02 9.72238e-10 3.46699e-09 ----------------------------------------------------------------------------------------------------- 31 V 1 -1.057714280497722e+00 -1.057714280255609e+00 2.42112e-10 3.52228e-08 * 2 3.523262953429518e-01 3.523262953804027e-01 3.74509e-11 4.49952e-09 3 -8.328092085897716e-01 -8.328092040758978e-01 4.51387e-09 8.21471e-09 ----------------------------------------------------------------------------------------------------- 32 V 1 1.664275752627673e+00 1.664275752494493e+00 1.33180e-10 5.67167e-09 2 -4.702297958048292e-01 -4.702297958786003e-01 7.37712e-11 2.14120e-08 3 4.805886046050369e-01 4.805886051983854e-01 5.93348e-10 4.05073e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.00719e-08 max{(|F_model|+|F_numer|)/2, 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 V | a0 = 3.49870956232 | (Configuration in file "config-FeV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.518168679620418e+00 1.518168680486442e+00 8.66023e-10 6.29551e-09 2 1.296276841069300e+00 1.296276840882274e+00 1.87027e-10 2.27853e-09 3 1.687636834245037e+00 1.687636834245056e+00 1.88738e-14 1.49454e-08 ----------------------------------------------------------------------------------------------------- 2 V 1 -8.627877337938951e-01 -8.627877346428440e-01 8.48949e-10 9.43371e-09 2 1.475032149931945e-01 1.475032160692701e-01 1.07608e-09 5.16653e-09 3 -1.513442139313324e+00 -1.513442139173700e+00 1.39624e-10 1.56311e-08 ----------------------------------------------------------------------------------------------------- 3 V 1 -2.346100916057996e+00 -2.346100915113829e+00 9.44168e-10 6.81067e-09 2 -2.155620577359408e+00 -2.155620577988937e+00 6.29529e-10 8.09976e-07 * 3 -6.713733069942291e+00 -6.713733068512773e+00 1.42952e-09 1.64067e-08 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -2.350185344352197e+00 -2.350185343894390e+00 4.57807e-10 2.42872e-08 2 -1.530497016514422e-02 -1.530497127844240e-02 1.11330e-09 2.03915e-08 3 -3.300533043277468e+00 -3.300533044805337e+00 1.52787e-09 2.32827e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.534479392248854e+00 -1.534479390907148e+00 1.34171e-09 4.02707e-09 2 -1.467931758873000e+00 -1.467931757793342e+00 1.07966e-09 9.93916e-09 3 1.035079781296211e-01 1.035079775791679e-01 5.50453e-10 5.47711e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 7.154516345648536e-01 7.154516349919899e-01 4.27136e-10 1.00542e-09 2 1.455247246500958e+00 1.455247243927581e+00 2.57338e-09 6.76062e-10 3 7.947509176671534e-01 7.947509186055497e-01 9.38396e-10 9.44610e-09 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.222714055226105e-01 -5.222714052245668e-01 2.98044e-10 1.51567e-09 2 -1.600417387083949e-01 -1.600417396200485e-01 9.11654e-10 1.77688e-09 3 6.379176946538073e-01 6.379176958753587e-01 1.22155e-09 9.21803e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 -1.014648592819948e+00 -1.014648592617623e+00 2.02325e-10 1.10378e-08 2 1.094332915954244e+00 1.094332915713067e+00 2.41177e-10 6.30301e-09 3 -1.848403411345863e+00 -1.848403409690275e+00 1.65559e-09 1.51560e-09 ----------------------------------------------------------------------------------------------------- 9 V 1 -1.232802921386370e+00 -1.232802922719677e+00 1.33331e-09 6.94844e-09 2 -1.384570249610712e+00 -1.384570244140724e+00 5.46999e-09 8.97286e-09 3 4.865258966838094e-02 4.865259009231539e-02 4.23934e-10 6.86127e-09 ----------------------------------------------------------------------------------------------------- 10 V 1 2.017488801253995e+00 2.017488804224934e+00 2.97094e-09 1.74279e-08 2 1.047852679078601e+00 1.047852679045269e+00 3.33316e-11 1.58673e-08 3 -1.221242278957580e+00 -1.221242279142539e+00 1.84959e-10 3.54841e-08 * ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.690936447449603e+00 2.690936450998779e+00 3.54918e-09 6.57940e-08 * 2 -2.725879502194817e+00 -2.725879503381500e+00 1.18668e-09 8.37572e-09 3 -1.153438885531965e+00 -1.153438882338937e+00 3.19303e-09 9.39953e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -2.759086569041554e+00 -2.759086570106903e+00 1.06535e-09 1.36420e-08 2 2.347579751185801e+00 2.347579748184727e+00 3.00107e-09 1.07751e-08 3 -1.316858137825629e-01 -1.316858134887336e-01 2.93829e-10 9.97554e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.287942573341183e+00 -2.287942572608940e+00 7.32243e-10 1.36391e-08 2 -2.290873954561180e+00 -2.290873951865139e+00 2.69604e-09 1.06722e-08 3 3.937959901043881e-01 3.937959970851271e-01 6.98074e-09 6.14506e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.774806678317520e+00 1.774806678432122e+00 1.14603e-10 7.36057e-07 * 2 1.428094750661255e+00 1.428094750828333e+00 1.67078e-10 6.40419e-09 3 7.073457243311290e-02 7.073457181122944e-02 6.21883e-10 9.01700e-09 ----------------------------------------------------------------------------------------------------- 15 V 1 1.467596584355068e+00 1.467596582320940e+00 2.03413e-09 2.59897e-08 2 -2.443198902827931e+00 -2.443198903662546e+00 8.34615e-10 7.09746e-09 3 -3.545892299342770e+00 -3.545892298362728e+00 9.80043e-10 1.43698e-08 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.660533385767355e+00 -1.660533383182666e+00 2.58469e-09 1.37677e-08 2 1.057129138194432e+00 1.057129140969077e+00 2.77464e-09 1.26871e-08 3 9.780156658627002e-01 9.780156657977440e-01 6.49562e-11 4.58755e-09 ----------------------------------------------------------------------------------------------------- 17 V 1 -2.803864722201582e+00 -2.803864722269203e+00 6.76215e-11 7.14797e-09 2 -2.066669391823250e+00 -2.066669387649295e+00 4.17395e-09 6.12343e-09 3 1.854811844396874e+00 1.854811843441049e+00 9.55825e-10 2.13870e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.408154761549013e+00 3.408154761679322e+00 1.30309e-10 2.56200e-08 2 3.536529224894863e+00 3.536529223676667e+00 1.21820e-09 7.20903e-09 3 3.009404162713293e+00 3.009404162842575e+00 1.29283e-10 1.47891e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.503344379281039e+00 -1.503344379914507e+00 6.33468e-10 1.15644e-08 2 -7.321226189341115e-01 -7.321226194291114e-01 4.95000e-10 6.58482e-09 3 -5.067590658355298e-01 -5.067590655087427e-01 3.26787e-10 7.37078e-09 ----------------------------------------------------------------------------------------------------- 20 V 1 2.004896247326372e+00 2.004896248633635e+00 1.30726e-09 7.75637e-09 2 7.060582422807432e-02 7.060582379996871e-02 4.28106e-10 4.13718e-09 3 -9.588198482694840e-01 -9.588198494147675e-01 1.14528e-09 8.43838e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 4.163034832387254e+00 4.163034831565827e+00 8.21427e-10 6.77515e-09 2 -1.140609221266079e+00 -1.140609218806957e+00 2.45912e-09 9.63201e-09 3 3.759713567301345e+00 3.759713567586425e+00 2.85080e-10 4.99637e-09 ----------------------------------------------------------------------------------------------------- 22 V 1 1.616078799356396e+00 1.616078799455150e+00 9.87541e-11 4.76677e-09 2 -3.666641936793440e-01 -3.666641936530403e-01 2.63037e-11 2.87187e-09 3 3.004554823946527e+00 3.004554822338805e+00 1.60772e-09 4.12419e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.056728316898076e+00 -1.056728315714572e+00 1.18350e-09 4.90199e-09 2 7.776558239026327e-01 7.776558223666694e-01 1.53596e-09 3.38112e-09 3 -6.671827235612321e-01 -6.671827253587855e-01 1.79755e-09 4.13401e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.896917314181468e+00 1.896917314573742e+00 3.92274e-10 3.65135e-09 2 1.865589197166951e+00 1.865589196916596e+00 2.50355e-10 4.67266e-09 3 -8.697411267801547e-01 -8.697411254816538e-01 1.29850e-09 3.02207e-09 ----------------------------------------------------------------------------------------------------- 25 V 1 -1.081786570782907e+00 -1.081786570541002e+00 2.41905e-10 2.46743e-08 2 -4.446771482850546e-01 -4.446771496984772e-01 1.41342e-09 2.52632e-08 3 1.709940220725443e+00 1.709940218413441e+00 2.31200e-09 1.01271e-08 ----------------------------------------------------------------------------------------------------- 26 V 1 -2.707491246252174e+00 -2.707491245600732e+00 6.51442e-10 1.40686e-09 2 1.749088132869326e+00 1.749088133493213e+00 6.23887e-10 3.73003e-09 3 -1.523305803989331e+00 -1.523305803910680e+00 7.86502e-11 1.60399e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 6.024671257515020e-01 6.024671253767381e-01 3.74764e-10 4.97858e-10 2 3.411418616271819e-01 3.411418605550999e-01 1.07208e-09 3.38329e-09 3 -2.200057139481138e-01 -2.200057137459663e-01 2.02148e-10 3.49163e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 9.750827460990605e-01 9.750827474612934e-01 1.36223e-09 4.99040e-09 2 -1.964013912865242e-01 -1.964013918765123e-01 5.89988e-10 3.69768e-09 3 -6.557620306093596e-01 -6.557620306184215e-01 9.06197e-12 2.24049e-09 ----------------------------------------------------------------------------------------------------- 29 V 1 -1.075926361493401e+00 -1.075926359341401e+00 2.15200e-09 1.26307e-08 2 -3.636328393729693e+00 -3.636328392306398e+00 1.42329e-09 1.11287e-08 3 1.176653829043765e+00 1.176653825081306e+00 3.96246e-09 4.12365e-09 ----------------------------------------------------------------------------------------------------- 30 V 1 1.505194832875150e+00 1.505194831067199e+00 1.80795e-09 2.27673e-09 2 2.897997381813243e+00 2.897997381563920e+00 2.49323e-10 3.14138e-09 3 1.874966955304032e+00 1.874966955633625e+00 3.29593e-10 7.11030e-09 ----------------------------------------------------------------------------------------------------- 31 V 1 -2.048745031353572e-01 -2.048745008288913e-01 2.30647e-09 7.97603e-09 2 -7.246196572885131e-01 -7.246196583655261e-01 1.07701e-09 5.10882e-09 3 -3.915723602585354e-01 -3.915723596891483e-01 5.69387e-10 5.77106e-09 ----------------------------------------------------------------------------------------------------- 32 V 1 6.485794492888254e-01 6.485794471719183e-01 2.11691e-09 1.54336e-08 2 8.388896864530989e-01 8.388896862614735e-01 1.91625e-10 1.53715e-08 3 4.116461968550088e+00 4.116461967954034e+00 5.96054e-10 1.81528e-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 dicontinuities. Maximum error obtained for particle = 4, direction = 2: |F_model - F_numer| error = --------------------------------- = 7.27410e-08 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.27410e-08 Machine precision = 2.22045e-16 Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 7.27410e-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. 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.