!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_000 Supported species : Cr Fe 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 = Cr | a0 = 3.67446231842041 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 2.293436726795145e-02 2.293436726769400e-02 2.57450e-13 1.33636e-09 2 -1.541116407333746e-01 -1.541116407421226e-01 8.74797e-12 7.48276e-11 3 -4.117810917447113e-01 -4.117810917315692e-01 1.31420e-11 9.04860e-11 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -5.147114841498381e-01 -5.147114842156983e-01 6.58602e-11 1.27646e-10 2 8.781511480264179e-01 8.781511480150429e-01 1.13750e-11 5.87150e-11 3 8.698055221467020e-01 8.698055221126229e-01 3.40792e-11 4.51499e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 7.419368618386878e-01 7.419368618599054e-01 2.12176e-11 1.18816e-10 2 6.383383232928286e-01 6.383383232747991e-01 1.80295e-11 7.73114e-10 3 8.165901881137172e-01 8.165901881513571e-01 3.76399e-11 1.54055e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.001719488886848e+00 1.001719488868049e+00 1.87990e-11 2.03447e-10 2 3.563733516986234e-01 3.563733516467386e-01 5.18848e-11 1.81612e-10 3 7.095948814680503e-01 7.095948814480354e-01 2.00149e-11 1.27701e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.157521479493797e-01 5.157521479287897e-01 2.05901e-11 1.16092e-10 2 -1.550589458043762e-02 -1.550589459338104e-02 1.29434e-11 1.27171e-10 3 1.685862744062417e-01 1.685862743862288e-01 2.00129e-11 2.64280e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -7.494544899894546e-01 -7.494544899614104e-01 2.80442e-11 7.60906e-11 2 7.289355776637527e-01 7.289355776604619e-01 3.29081e-12 4.00202e-10 3 7.160018367634231e-01 7.160018368014145e-01 3.79914e-11 2.15676e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 5.565388719271060e-01 5.565388719279368e-01 8.30780e-13 8.80771e-11 2 -1.348991923382280e+00 -1.348991923388070e+00 5.78981e-12 1.79873e-10 3 -1.547577898642596e+00 -1.547577898690665e+00 4.80691e-11 1.11766e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -1.291471826134109e+00 -1.291471826069817e+00 6.42926e-11 5.66474e-11 2 -1.331768620104764e+00 -1.331768620094897e+00 9.86677e-12 2.58588e-10 3 -1.192286676632995e+00 -1.192286676641426e+00 8.43015e-12 5.60281e-11 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -3.925476846328380e-01 -3.925476846310363e-01 1.80167e-12 9.66192e-10 2 -1.236139569698817e+00 -1.236139569688756e+00 1.00608e-11 2.26765e-10 3 -1.237424635068187e+00 -1.237424635095075e+00 2.68880e-11 1.67936e-09 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -3.694551478489713e-01 -3.694551477912604e-01 5.77109e-11 1.29997e-10 2 7.426390227475796e-01 7.426390227464948e-01 1.08480e-12 5.52260e-10 3 -9.647755513797899e-01 -9.647755514247879e-01 4.49980e-11 7.41218e-12 ----------------------------------------------------------------------------------------------------- 11 Cr 1 6.460662105173143e-02 6.460662109262361e-02 4.08922e-11 1.28191e-10 2 -1.109264131654662e+00 -1.109264131662475e+00 7.81264e-12 2.68874e-12 3 1.852638826488460e+00 1.852638826484198e+00 4.26237e-12 3.45211e-09 * ----------------------------------------------------------------------------------------------------- 12 Cr 1 3.055271067102076e-01 3.055271066862645e-01 2.39431e-11 1.51385e-10 2 9.665320245477510e-01 9.665320245801418e-01 3.23908e-11 2.47927e-10 3 1.111961428927186e+00 1.111961428932558e+00 5.37193e-12 4.63141e-11 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -9.302091214056103e-01 -9.302091214236818e-01 1.80715e-11 9.77168e-11 2 -1.993136304891156e+00 -1.993136304876880e+00 1.42755e-11 1.52359e-10 3 -2.096327618463133e+00 -2.096327618393509e+00 6.96239e-11 7.76754e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 4.751926409504868e-01 4.751926409398567e-01 1.06301e-11 2.33651e-10 2 1.147091532673308e+00 1.147091532750763e+00 7.74549e-11 7.19164e-10 3 -2.337413193483400e-01 -2.337413193351940e-01 1.31460e-11 6.35829e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.099624636792762e+00 2.099624636781818e+00 1.09446e-11 1.30788e-10 2 -1.144242218876024e+00 -1.144242218867902e+00 8.12239e-12 8.43932e-11 3 8.153837787722557e-01 8.153837787587079e-01 1.35477e-11 1.66292e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 7.816923409841728e-01 7.816923409826652e-01 1.50768e-12 1.00090e-09 2 1.445607772153941e+00 1.445607772117290e+00 3.66507e-11 1.80317e-10 3 1.038694133398852e+00 1.038694133405182e+00 6.33027e-12 2.51210e-09 * ----------------------------------------------------------------------------------------------------- 17 Cr 1 5.380390153481968e-01 5.380390153187539e-01 2.94429e-11 9.75043e-11 2 5.233075042828462e-01 5.233075043093077e-01 2.64615e-11 4.27871e-11 3 -4.744782842876920e-01 -4.744782843053625e-01 1.76705e-11 2.90388e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -1.203234505230351e+00 -1.203234505422148e+00 1.91797e-10 3.27129e-10 2 6.596191887011799e-01 6.596191887936351e-01 9.24553e-11 9.62298e-10 3 1.554874995917324e+00 1.554874995907702e+00 9.62141e-12 9.22404e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 4.347145027736987e-01 4.347145027514613e-01 2.22373e-11 8.41033e-11 2 4.183698084866657e-01 4.183698084913307e-01 4.66494e-12 8.33372e-12 3 -7.776007275080805e-01 -7.776007275004388e-01 7.64167e-12 2.63976e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 8.878753176431812e-01 8.878753176458258e-01 2.64466e-12 6.15914e-11 2 9.317647572834106e-01 9.317647572602490e-01 2.31616e-11 1.22519e-10 3 -9.811809986382427e-01 -9.811809986489448e-01 1.07021e-11 1.01981e-09 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.478534570464755e+00 -1.478534570495373e+00 3.06184e-11 8.47901e-10 2 2.258656134785645e-01 2.258656134802392e-01 1.67463e-12 4.50605e-10 3 3.879227969702227e-01 3.879227969650314e-01 5.19129e-12 2.80977e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -3.920556774803398e-01 -3.920556774796936e-01 6.46205e-13 2.64721e-10 2 2.136480251442459e+00 2.136480251445974e+00 3.51408e-12 1.79550e-10 3 2.054128448628752e+00 2.054128448640156e+00 1.14042e-11 5.44234e-09 * ----------------------------------------------------------------------------------------------------- 23 Cr 1 -3.588711038885523e-01 -3.588711038850426e-01 3.50969e-12 1.43918e-09 2 3.531031946679383e-01 3.531031946921909e-01 2.42527e-11 1.20124e-08 * 3 -2.503700035703494e-01 -2.503700035549578e-01 1.53916e-11 2.43345e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 3.191365888609899e-01 3.191365889256001e-01 6.46102e-11 1.95860e-09 * 2 4.499602310277916e-01 4.499602310723183e-01 4.45267e-11 1.81818e-09 3 -1.384099668891632e+00 -1.384099668855159e+00 3.64730e-11 5.33873e-11 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.572542148770791e-01 -1.572542148831921e-01 6.11300e-12 1.41103e-10 2 -1.724389644103230e+00 -1.724389644077458e+00 2.57712e-11 1.59107e-10 3 -4.397971998794769e-01 -4.397971999016493e-01 2.21724e-11 1.93594e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -9.117587741665081e-01 -9.117587741249978e-01 4.15102e-11 1.76365e-10 2 8.633681734423314e-01 8.633681734475550e-01 5.22360e-12 2.19718e-10 3 -1.840055529931466e+00 -1.840055529951450e+00 1.99845e-11 1.69117e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 8.951031440822881e-01 8.951031440344902e-01 4.77979e-11 1.27477e-09 2 -3.086643788089528e+00 -3.086643788068914e+00 2.06137e-11 8.77485e-11 3 3.802547898204077e-01 3.802547897648141e-01 5.55936e-11 2.85697e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -8.844105540837129e-01 -8.844105540650139e-01 1.86990e-11 1.53085e-10 2 1.185129969430215e+00 1.185129969424000e+00 6.21458e-12 2.07328e-10 3 3.920281953621123e-01 3.920281953646169e-01 2.50461e-12 2.80913e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -4.309059273870408e-01 -4.309059273995423e-01 1.25015e-11 1.29285e-09 2 -1.290251370481393e+00 -1.290251370504512e+00 2.31184e-11 1.32968e-09 3 7.259033253302645e-01 7.259033253350559e-01 4.79139e-12 5.84231e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -5.780946051411153e-01 -5.780946051228179e-01 1.82975e-11 8.84258e-11 2 9.788197302894260e-02 9.788197301532191e-02 1.36207e-11 1.58167e-10 3 1.137385919958720e-01 1.137385919824526e-01 1.34194e-11 6.29223e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 2.788044833132685e-01 2.788044833168439e-01 3.57547e-12 7.99336e-10 2 -9.707693987836949e-01 -9.707693988307214e-01 4.70265e-11 1.46985e-10 3 -4.156209936740242e-01 -4.156209937407512e-01 6.67270e-11 5.81822e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 7.237715504993172e-01 7.237715504735455e-01 2.57717e-11 1.20933e-10 2 6.566950873028130e-01 6.566950873104792e-01 7.66620e-12 1.16377e-10 3 5.390101831508736e-01 5.390101831092277e-01 4.16459e-11 1.53226e-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 = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 8.34742e-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 = Fe | a0 = 3.658365249633789 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 2.985937627513949e-01 2.985937627133221e-01 3.80728e-11 8.79136e-10 2 -7.704114501096863e-02 -7.704114500424779e-02 6.72085e-12 7.92572e-11 3 5.119636735709397e-02 5.119636737890407e-02 2.18101e-11 6.26379e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.615530975664798e+00 -1.615530975744623e+00 7.98244e-11 5.09499e-10 2 8.838663625212864e-02 8.838663619952697e-02 5.26017e-11 9.29766e-11 3 4.092219986470215e-01 4.092219986488491e-01 1.82759e-12 1.94565e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.500842546452034e-01 -6.500842546838147e-01 3.86113e-11 2.81864e-10 2 4.675477571961423e-01 4.675477572024610e-01 6.31867e-12 4.17817e-10 3 -1.045832274960739e-01 -1.045832275341268e-01 3.80529e-11 1.12610e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 9.050070520053085e-01 9.050070519974389e-01 7.86959e-12 5.58126e-10 2 2.676744059782603e-01 2.676744059923123e-01 1.40520e-11 7.40489e-10 3 5.728077140772049e-01 5.728077140517837e-01 2.54212e-11 1.95188e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.376065165322116e-01 2.376065165148195e-01 1.73921e-11 2.23038e-10 2 3.395658331749314e-01 3.395658331170692e-01 5.78622e-11 4.80730e-11 3 6.877569223702279e-01 6.877569222740763e-01 9.61516e-11 1.73416e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.714410552812755e-01 -1.714410552808458e-01 4.29712e-13 4.91681e-08 * 2 3.881603818688012e-01 3.881603818230168e-01 4.57844e-11 2.62454e-10 3 -9.128164174261846e-01 -9.128164174120568e-01 1.41278e-11 1.59785e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.937652504628914e-01 -4.937652504351733e-01 2.77181e-11 4.88219e-10 2 -3.518590914624718e-01 -3.518590914821842e-01 1.97124e-11 3.46661e-10 3 9.879795400372824e-01 9.879795400389126e-01 1.63025e-12 2.26901e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -7.157976020426474e-01 -7.157976020491343e-01 6.48692e-12 4.42636e-08 * 2 1.313343087003748e+00 1.313343086981842e+00 2.19060e-11 3.55085e-10 3 -2.279363698691124e+00 -2.279363698690507e+00 6.16840e-13 5.19744e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.917586565953335e-01 8.917586565394475e-01 5.58860e-11 3.75200e-10 2 -2.097293444957514e-01 -2.097293445443877e-01 4.86363e-11 3.54454e-10 3 5.666389480316332e-01 5.666389480628360e-01 3.12028e-11 1.35825e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 6.107045118582889e-01 6.107045119270464e-01 6.87576e-11 6.21226e-11 2 -7.904705272531560e-01 -7.904705271976706e-01 5.54854e-11 2.77297e-10 3 6.448120809262247e-01 6.448120809745784e-01 4.83538e-11 1.03297e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.384967558079601e-01 2.384967557902207e-01 1.77393e-11 8.23504e-10 2 3.724784520806232e-01 3.724784520509730e-01 2.96502e-11 5.41605e-11 3 5.523597372387629e-01 5.523597372538327e-01 1.50698e-11 3.95538e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.801621826838684e-01 1.801621826530237e-01 3.08447e-11 6.26987e-11 2 -6.100530067564937e-01 -6.100530068233123e-01 6.68187e-11 2.26607e-10 3 4.319953515125047e-01 4.319953515091766e-01 3.32812e-12 2.32732e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.322804878980034e-02 -2.322804885424240e-02 6.44421e-11 2.64983e-10 2 1.345098607829480e+00 1.345098607828950e+00 5.30687e-13 1.30295e-10 3 -6.911569114844411e-01 -6.911569117454546e-01 2.61013e-10 6.44421e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -6.992141563103740e-01 -6.992141562721043e-01 3.82697e-11 9.33731e-10 2 -1.078013520605117e+00 -1.078013520604650e+00 4.66738e-13 1.04852e-11 3 7.761032347067800e-01 7.761032347136718e-01 6.89182e-12 1.10432e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.504417554943152e+00 1.504417554911283e+00 3.18681e-11 1.04151e-09 2 8.946502374343189e-01 8.946502374430216e-01 8.70271e-12 8.05977e-10 3 6.592117107637401e-01 6.592117107074822e-01 5.62579e-11 2.46230e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -7.782103331734739e-01 -7.782103332017640e-01 2.82901e-11 2.24725e-10 2 2.725706370653054e-01 2.725706370620552e-01 3.25018e-12 1.68698e-10 3 -6.974426100658645e-01 -6.974426100649977e-01 8.66751e-13 3.04094e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.028099786512674e-01 9.028099786607851e-01 9.51761e-12 2.08717e-10 2 8.495726366872812e-01 8.495726366710021e-01 1.62791e-11 4.10459e-10 3 1.261038064245094e-01 1.261038064493379e-01 2.48284e-11 4.35960e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.037261024162288e-01 -7.037261024350224e-01 1.87936e-11 3.38585e-10 2 -3.081665722315156e-01 -3.081665722290449e-01 2.47069e-12 1.04253e-09 3 -7.229766358083370e-01 -7.229766359655042e-01 1.57167e-10 1.23152e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.047630198686685e+00 -1.047630198589274e+00 9.74112e-11 5.14478e-10 2 -3.622243383061745e-01 -3.622243383468435e-01 4.06691e-11 3.89294e-10 3 -7.386567374772010e-01 -7.386567374822229e-01 5.02198e-12 6.06233e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 5.488805419198797e-01 5.488805417444709e-01 1.75409e-10 1.73383e-10 2 2.071657580342253e-01 2.071657580203704e-01 1.38549e-11 4.03983e-10 3 -8.071097472272458e-01 -8.071097471964251e-01 3.08207e-11 1.17447e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.287253758026444e-01 -3.287253759229042e-01 1.20260e-10 2.23376e-10 2 -3.066424791464840e+00 -3.066424791546393e+00 8.15525e-11 9.23473e-10 3 1.850896830413609e+00 1.850896830410145e+00 3.46390e-12 8.63982e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.669118679184984e+00 2.669118679157813e+00 2.71716e-11 8.72769e-10 2 -5.759386819683339e-01 -5.759386819109741e-01 5.73598e-11 1.82227e-10 3 -2.742951904913966e-01 -2.742951904195700e-01 7.18265e-11 2.03870e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -8.106751014035976e-01 -8.106751014072329e-01 3.63531e-12 5.15047e-11 2 6.998214984832297e-01 6.998214984706473e-01 1.25824e-11 2.23946e-10 3 -8.218674520411402e-01 -8.218674520352889e-01 5.85132e-12 8.26640e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.180647664502510e-01 7.180647665213538e-01 7.11028e-11 2.26499e-09 * 2 1.136071574721680e+00 1.136071574854647e+00 1.32967e-10 3.45610e-09 * 3 1.037246835891642e+00 1.037246835894685e+00 3.04334e-12 5.02448e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 1.129868473959786e+00 1.129868473941960e+00 1.78255e-11 1.16668e-09 2 -5.234812364073456e-01 -5.234812364027009e-01 4.64462e-12 5.17694e-10 3 5.071544159387146e-01 5.071544160552325e-01 1.16518e-10 4.16514e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.119134898670501e+00 -1.119134898679563e+00 9.06186e-12 1.10141e-09 2 -4.569845076595398e-01 -4.569845076814684e-01 2.19286e-11 2.96031e-10 3 -2.586624537602878e+00 -2.586624537600666e+00 2.21201e-12 2.15687e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.946682508336897e+00 -1.946682508322950e+00 1.39475e-11 1.14766e-10 2 -1.319675095278762e+00 -1.319675095314803e+00 3.60416e-11 2.51621e-10 3 -3.541636198028266e-01 -3.541636197893313e-01 1.34953e-11 1.64566e-09 * ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.775984758921495e-01 2.775984759437063e-01 5.15568e-11 4.67649e-10 2 -5.921990682337970e-01 -5.921990682700118e-01 3.62148e-11 9.59965e-11 3 -1.358884734580567e-02 -1.358884730948530e-02 3.63204e-11 4.62830e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.445352541022208e+00 -1.445352541081308e+00 5.90994e-11 5.43272e-10 2 1.399825972055622e+00 1.399825972155777e+00 1.00155e-10 5.57856e-10 3 5.422660101254450e-01 5.422660101381189e-01 1.26740e-11 3.63819e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.714982659833245e-01 -7.714982659826428e-01 6.81677e-13 7.07416e-11 2 -7.847326040809989e-01 -7.847326041153017e-01 3.43028e-11 8.27226e-10 3 2.150422374528501e-01 2.150422374852954e-01 3.24453e-11 8.76502e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.438363177106846e-01 -6.438363177094120e-01 1.27265e-12 4.44035e-10 2 2.395540277696270e-01 2.395540277760476e-01 6.42061e-12 2.22740e-10 3 -3.021530995030266e-01 -3.021530995127706e-01 9.74398e-12 2.85090e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.851445077167400e+00 2.851445077206145e+00 3.87441e-11 3.00001e-10 2 8.255060275798614e-01 8.255060275166051e-01 6.32563e-11 3.55408e-10 3 6.880049905482977e-01 6.880049906011765e-01 5.28788e-11 1.59879e-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 = 13, direction = 1: |F_model - F_numer| error = ----------------------- = 2.77432e-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 = Cr Fe | a0 = 3.6622731521577414 | (Configuration in file "config-CrFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.949050951219345e-01 5.949050951148849e-01 7.04958e-12 4.26552e-10 2 6.399707615731665e-01 6.399707615576563e-01 1.55101e-11 3.09447e-11 3 6.076062304387037e-01 6.076062303701906e-01 6.85131e-11 7.55363e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.836015431002356e+00 1.836015431008953e+00 6.59783e-12 7.79884e-10 2 -2.876462642130187e+00 -2.876462642255398e+00 1.25211e-10 4.63720e-10 3 -4.775592352876391e-01 -4.775592351781985e-01 1.09441e-10 1.63054e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 4.962503933355810e-01 4.962503932439566e-01 9.16244e-11 7.76984e-10 2 5.893087855851562e-01 5.893087855533549e-01 3.18013e-11 1.91188e-10 3 2.734498597088987e-01 2.734498597012567e-01 7.64200e-12 8.00556e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -2.221672205500028e-01 -2.221672205702137e-01 2.02109e-11 4.91449e-10 2 7.222981565221186e-01 7.222981565469784e-01 2.48598e-11 1.98755e-10 3 -8.148737263810607e-01 -8.148737264324526e-01 5.13919e-11 4.60667e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -5.195282269782091e-01 -5.195282269751524e-01 3.05667e-12 1.60791e-10 2 6.310477986656017e-01 6.310477985274399e-01 1.38162e-10 3.48536e-10 3 7.350108002927166e-01 7.350108002568891e-01 3.58275e-11 2.36951e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.145179540127387e+00 1.145179540142605e+00 1.52180e-11 6.29483e-10 2 -1.700972706580786e+00 -1.700972706638112e+00 5.73259e-11 7.53400e-10 3 2.255254569349417e-01 2.255254569390237e-01 4.08193e-12 2.14980e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -8.911536269143785e-01 -8.911536268904902e-01 2.38883e-11 1.72017e-09 2 7.414486507848368e-01 7.414486507141556e-01 7.06812e-11 2.95399e-10 3 1.028537110606278e-01 1.028537110603705e-01 2.57322e-13 1.61875e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 4.985348002846480e-01 4.985348003423643e-01 5.77163e-11 1.11383e-09 2 -1.035522724178905e+00 -1.035522724278043e+00 9.91385e-11 7.82922e-10 3 -5.879065197512267e-02 -5.879065166347317e-02 3.11649e-10 3.21087e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.580072241269622e+00 -1.580072241376240e+00 1.06618e-10 1.45468e-10 2 1.724367432549464e+00 1.724367432671954e+00 1.22490e-10 6.72707e-10 3 1.337111426844608e-01 1.337111426625714e-01 2.18894e-11 8.25862e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.986983828340965e-02 -5.986983833270806e-02 4.92984e-11 1.73046e-10 2 -6.725745300740660e-01 -6.725745301220820e-01 4.80160e-11 3.55586e-10 3 5.111414244731866e-01 5.111414244525729e-01 2.06136e-11 1.64719e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 1.554626120563950e-01 1.554626119729503e-01 8.34447e-11 1.15374e-09 2 1.904243073621834e+00 1.904243073386704e+00 2.35130e-10 9.40246e-10 3 9.876166254056837e-01 9.876166254163219e-01 1.06382e-11 2.08729e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.119277677380733e+00 1.119277677441921e+00 6.11873e-11 4.46218e-10 2 6.779864222307866e-02 6.779864214576171e-02 7.73169e-11 2.56432e-10 3 -6.131779452038223e-01 -6.131779451566552e-01 4.71670e-11 1.15908e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.280059665023407e+00 -2.280059665290401e+00 2.66994e-10 2.78615e-09 2 1.052600745963859e+00 1.052600746010639e+00 4.67806e-11 9.81817e-10 3 -8.294836413725862e-01 -8.294836409158667e-01 4.56720e-10 2.18231e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.027562306544751e-01 -1.027562306603604e-01 5.88526e-12 9.39743e-10 2 7.745831978697468e-01 7.745831977924831e-01 7.72638e-11 2.74383e-09 3 -6.741714144250478e-01 -6.741714142429520e-01 1.82096e-10 1.01248e-09 ----------------------------------------------------------------------------------------------------- 15 Cr 1 9.387438894695269e-01 9.387438897903173e-01 3.20790e-10 7.08222e-09 * 2 -1.455139953325665e+00 -1.455139953379591e+00 5.39266e-11 1.59836e-10 3 1.252192247051721e+00 1.252192246505480e+00 5.46241e-10 2.40487e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 -7.492616396624203e-01 -7.492616396298246e-01 3.25957e-11 9.55161e-10 2 1.220492978586876e+00 1.220492978771630e+00 1.84754e-10 1.09179e-09 3 6.943382866661893e-03 6.943382852804270e-03 1.38576e-11 9.76905e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 2.804597279821506e-01 2.804597279692153e-01 1.29353e-11 8.47973e-10 2 -3.110225569251051e-01 -3.110225569072444e-01 1.78607e-11 1.89977e-10 3 6.586554196313263e-01 6.586554196252462e-01 6.08014e-12 6.21519e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 2.055997548285529e-01 2.055997545586964e-01 2.69857e-10 3.26503e-11 2 -7.309047184163202e-02 -7.309047264601834e-02 8.04386e-10 2.15829e-10 3 1.328795552053727e+00 1.328795551849173e+00 2.04554e-10 7.94423e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 7.845932945288990e-02 7.845932949232672e-02 3.94368e-11 9.98602e-10 2 3.165862467897761e-01 3.165862467415740e-01 4.82021e-11 4.85229e-10 3 -6.626331709792946e-01 -6.626331709727786e-01 6.51601e-12 2.69976e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 5.978198340373387e-01 5.978198340532411e-01 1.59024e-11 2.11588e-09 2 3.868806147289772e-01 3.868806147918971e-01 6.29199e-11 1.08889e-09 3 -9.914590600203916e-01 -9.914590600586984e-01 3.83068e-11 2.88434e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.162796178689939e+00 -1.162796178596524e+00 9.34159e-11 6.87763e-10 2 -6.144570063973899e-01 -6.144570065670207e-01 1.69631e-10 8.86637e-10 3 -1.728736810227810e+00 -1.728736810216051e+00 1.17599e-11 2.88286e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 7.198053574202498e-01 7.198053573668098e-01 5.34399e-11 6.92115e-11 2 9.615769337129126e-01 9.615769337552990e-01 4.23863e-11 4.01004e-10 3 -4.350751444305896e-01 -4.350751446154586e-01 1.84869e-10 3.35649e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 9.083421657519370e-01 9.083421656590257e-01 9.29113e-11 6.10775e-10 2 -4.107713056317955e-01 -4.107713056929629e-01 6.11675e-11 3.87062e-10 3 4.280921535576928e-01 4.280921535602167e-01 2.52393e-12 6.88770e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -1.219563147610716e+00 -1.219563147575660e+00 3.50568e-11 1.71765e-09 2 1.216970648018925e+00 1.216970647358785e+00 6.60140e-10 2.60661e-09 3 6.476481167532424e-01 6.476481166296427e-01 1.23600e-10 1.42951e-08 * ----------------------------------------------------------------------------------------------------- 25 Fe 1 2.658643558483850e-01 2.658643555043435e-01 3.44041e-10 1.79929e-09 2 -9.599473102560846e-01 -9.599473102861381e-01 3.00535e-11 6.75594e-10 3 1.394818758288039e+00 1.394818758287433e+00 6.05516e-13 5.30215e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -1.979091743889646e+00 -1.979091743922308e+00 3.26619e-11 1.99323e-10 2 2.344110620787808e+00 2.344110620781362e+00 6.44640e-12 7.04366e-10 3 -2.710184226644465e+00 -2.710184226617886e+00 2.65792e-11 6.88294e-11 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -2.032399177426715e+00 -2.032399177395214e+00 3.15006e-11 5.40747e-10 2 -3.400368435600662e+00 -3.400368435491400e+00 1.09262e-10 4.25209e-10 3 1.932892038512921e+00 1.932892038493524e+00 1.93969e-11 1.79205e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -8.957695962959217e-02 -8.957695962371612e-02 5.87605e-12 8.33209e-11 2 -1.696120739889529e-01 -1.696120739895267e-01 5.73819e-13 1.25985e-10 3 -3.314809608034262e-01 -3.314809608240955e-01 2.06694e-11 1.23232e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 1.493283719158364e+00 1.493283719306734e+00 1.48370e-10 6.48107e-10 2 -3.035676910398944e+00 -3.035676910396524e+00 2.42029e-12 9.63355e-10 3 -2.479832114119872e+00 -2.479832114082956e+00 3.69167e-11 1.56685e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 1.826668760194112e-01 1.826668758484749e-01 1.70936e-10 4.43016e-10 2 2.005706108998335e+00 2.005706108927694e+00 7.06404e-11 1.28046e-10 3 -1.722530393516105e+00 -1.722530393638427e+00 1.22322e-10 3.04265e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 3.854715288116835e-01 3.854715288154922e-01 3.80873e-12 1.64937e-09 2 -2.274054472771151e+00 -2.274054472423169e+00 3.47982e-10 1.25021e-09 3 2.030137102386317e+00 2.030137103001905e+00 6.15588e-10 1.40136e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 9.861538084930090e-01 9.861538084615564e-01 3.14526e-11 1.15634e-09 2 1.689681703118852e+00 1.689681703083004e+00 3.58482e-11 3.37600e-10 3 1.272898473286366e+00 1.272898473286421e+00 5.44009e-14 8.70854e-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 = 18, direction = 2: |F_model - F_numer| error = ----------------------- = 1.10054e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.10054e-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 1.10054e-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.