!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 Supported species : Cr Fe W 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. MONOATOMIC STRUCTURE -- Species = W | a0 = 3.927006721496582 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -1.593841805073033e+00 -1.593841805066086e+00 6.94711e-12 2.33843e-10 2 -1.337188172858603e-01 -1.337188172458756e-01 3.99847e-11 5.52585e-10 3 6.263771242829785e-02 6.263771247616125e-02 4.78634e-11 3.44263e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -5.875177605636828e+00 -5.875177605739975e+00 1.03148e-10 5.80244e-09 * 2 1.849647034588729e+01 1.849647034592645e+01 3.91616e-11 1.42218e-09 3 -1.372215668524876e+01 -1.372215668509816e+01 1.50596e-10 1.97627e-09 ----------------------------------------------------------------------------------------------------- 3 W 1 -8.726278554813492e+00 -8.726278554847280e+00 3.37881e-11 1.74344e-10 2 -1.395024197886006e+01 -1.395024197909579e+01 2.35724e-10 5.39586e-10 3 1.518570761776759e+01 1.518570761785159e+01 8.40092e-11 4.72395e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 1.386712563192010e+00 1.386712563131710e+00 6.03000e-11 3.64502e-10 2 4.641243649969161e+00 4.641243650062165e+00 9.30038e-11 6.95438e-10 3 -5.428032259473093e+00 -5.428032259229417e+00 2.43676e-10 2.46340e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 8.246305177662206e+00 8.246305177500595e+00 1.61611e-10 6.89935e-10 2 -7.179669850895642e+00 -7.179669850909598e+00 1.39551e-11 3.15985e-09 3 -4.958791368716294e+00 -4.958791368668095e+00 4.81988e-11 2.16354e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 5.405509417138810e+00 5.405509417115118e+00 2.36922e-11 1.09022e-10 2 -5.250609826372169e+00 -5.250609826381773e+00 9.60387e-12 2.42423e-10 3 -9.634155490543542e-02 -9.634155508367628e-02 1.78241e-10 4.62287e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 1.405752505267978e+00 1.405752505211912e+00 5.60654e-11 2.08451e-10 2 -6.691897498327404e-01 -6.691897498448508e-01 1.21104e-11 1.44261e-09 3 1.577939194714585e+00 1.577939194688981e+00 2.56037e-11 4.09790e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 6.320805073093244e+00 6.320805073017470e+00 7.57741e-11 1.37888e-09 2 6.846393484932516e+00 6.846393485052672e+00 1.20155e-10 2.75073e-10 3 4.398171504021961e+00 4.398171503399510e+00 6.22451e-10 1.02889e-09 ----------------------------------------------------------------------------------------------------- 9 W 1 -1.056738756511633e+00 -1.056738756794978e+00 2.83345e-10 4.62249e-10 2 -4.223181492320617e+00 -4.223181492271734e+00 4.88827e-11 9.37916e-11 3 5.971863770878783e-01 5.971863771667436e-01 7.88654e-11 2.73190e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 6.203991830027574e+00 6.203991829964172e+00 6.34017e-11 2.06497e-09 2 4.344010801874686e+00 4.344010801769338e+00 1.05348e-10 3.35057e-09 3 -4.837745123977403e+00 -4.837745124032200e+00 5.47962e-11 4.58830e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 -1.980949907785032e+00 -1.980949907771486e+00 1.35454e-11 7.06567e-07 * 2 -1.047043716425094e+01 -1.047043716444917e+01 1.98229e-10 1.18809e-09 3 -4.626969502615006e+00 -4.626969502715270e+00 1.00264e-10 8.25824e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -7.231406598654855e+00 -7.231406599048475e+00 3.93620e-10 1.58600e-10 2 3.273864145923061e-01 3.273864146269562e-01 3.46501e-11 3.52695e-10 3 2.082736088882908e+00 2.082736088878840e+00 4.06786e-12 9.09254e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 -8.371846922338838e+00 -8.371846922495223e+00 1.56385e-10 1.42627e-10 2 5.508252707736291e+00 5.508252707840688e+00 1.04397e-10 1.41331e-09 3 1.492070785964442e+00 1.492070785931791e+00 3.26501e-11 2.01946e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 1.060584574797431e+00 1.060584574709601e+00 8.78295e-11 5.77357e-10 2 2.031110295416575e+00 2.031110295387928e+00 2.86464e-11 1.45530e-09 3 -1.608585594562938e+00 -1.608585594604313e+00 4.13749e-11 1.63188e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 5.023751775099031e+00 5.023751774756154e+00 3.42877e-10 4.98214e-10 2 -1.014598629375545e+01 -1.014598629385421e+01 9.87583e-11 3.58279e-10 3 -6.082890518388468e+00 -6.082890518482567e+00 9.40990e-11 3.95548e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 -1.609421334945234e+01 -1.609421334936420e+01 8.81428e-11 5.44667e-10 2 6.072556751265749e+00 6.072556751127795e+00 1.37954e-10 1.62676e-09 3 -1.480380243656384e+01 -1.480380243627713e+01 2.86709e-10 3.50363e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 7.932825513468342e-01 7.932825512853596e-01 6.14746e-11 5.44214e-11 2 -5.884054712997174e+00 -5.884054712981444e+00 1.57305e-11 3.18016e-10 3 9.620567851488158e-01 9.620567853038644e-01 1.55049e-10 7.46576e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 -1.594049276986245e+01 -1.594049277002465e+01 1.62197e-10 7.29441e-10 2 6.977305285754174e+00 6.977305285777020e+00 2.28466e-11 3.97311e-09 3 -2.174615860942947e+01 -2.174615860819964e+01 1.22983e-09 4.88021e-09 * ----------------------------------------------------------------------------------------------------- 19 W 1 9.385767857972347e+00 9.385767858049984e+00 7.76375e-11 2.93839e-09 2 -1.642636471003240e+01 -1.642636471002654e+01 5.85132e-12 3.90940e-09 3 4.777982251478329e+00 4.777982251433498e+00 4.48317e-11 1.33627e-09 ----------------------------------------------------------------------------------------------------- 20 W 1 -1.440424608243021e+01 -1.440424608247572e+01 4.55120e-11 2.41578e-09 2 1.235469747519510e+01 1.235469747503629e+01 1.58810e-10 5.86169e-10 3 5.839036816539428e+00 5.839036816627310e+00 8.78817e-11 4.39911e-09 ----------------------------------------------------------------------------------------------------- 21 W 1 4.977005149750204e+00 4.977005149829811e+00 7.96065e-11 5.00497e-11 2 -6.582087049969226e+00 -6.582087049846039e+00 1.23187e-10 2.34300e-10 3 -4.362763814975906e+00 -4.362763815203810e+00 2.27903e-10 2.50037e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 -6.329350708936935e-01 -6.329350710454342e-01 1.51741e-10 7.49309e-10 2 -2.181204083007254e+00 -2.181204083092305e+00 8.50511e-11 9.11404e-11 3 1.677948133100953e+00 1.677948133214771e+00 1.13818e-10 5.76285e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -9.347256776763120e-01 -9.347256776623063e-01 1.40057e-11 2.04704e-10 2 1.288508927991954e+00 1.288508928030125e+00 3.81712e-11 6.91747e-10 3 -1.049081022170592e+00 -1.049081022251955e+00 8.13627e-11 1.59051e-09 ----------------------------------------------------------------------------------------------------- 24 W 1 1.673252805750157e+01 1.673252805753418e+01 3.26139e-11 4.18154e-10 2 4.387459300898580e+00 4.387459300818871e+00 7.97087e-11 4.00020e-10 3 1.789311933298391e+01 1.789311933328350e+01 2.99590e-10 4.67232e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 -2.755797029962977e+00 -2.755797030024285e+00 6.13078e-11 2.81105e-10 2 9.828045953221134e-01 9.828045954871485e-01 1.65035e-10 9.15630e-10 3 -5.328068113540681e+00 -5.328068113578240e+00 3.75593e-11 1.07534e-09 ----------------------------------------------------------------------------------------------------- 26 W 1 2.962373798009536e+00 2.962373798051962e+00 4.24261e-11 1.75520e-10 2 5.417616350101066e+00 5.417616349910463e+00 1.90603e-10 2.59827e-10 3 5.422477757119938e+00 5.422477757187375e+00 6.74367e-11 6.10004e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 6.752042615625601e+00 6.752042615381445e+00 2.44157e-10 4.33398e-09 2 -3.156795821412024e+00 -3.156795819494882e+00 1.91714e-09 2.78555e-09 3 3.644382185446188e+00 3.644382185726251e+00 2.80064e-10 1.91433e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 -2.855879969055191e+00 -2.855879968968102e+00 8.70890e-11 5.81994e-10 2 3.698739110749717e+00 3.698739110609751e+00 1.39965e-10 8.02985e-10 3 8.317180884141850e-01 8.317180884493366e-01 3.51515e-11 2.50859e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 4.315806943224831e-01 4.315806942125256e-01 1.09958e-10 8.02221e-10 2 7.584662050967892e-01 7.584662052901315e-01 1.93342e-10 5.02550e-10 3 6.176797314161856e+00 6.176797314132654e+00 2.92024e-11 6.24761e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 1.333192607210572e+01 1.333192607216041e+01 5.46869e-11 1.10440e-10 2 4.149832521240080e+00 4.149832521229393e+00 1.06875e-11 9.50759e-11 3 1.963822531812903e+01 1.963822531863321e+01 5.04187e-10 5.11474e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 -1.419755994849647e+00 -1.419755994756942e+00 9.27052e-11 3.39275e-10 2 -4.688435987160209e-01 -4.688435987279547e-01 1.19337e-11 2.36440e-09 3 -1.696480647626734e+00 -1.696480647712552e+00 8.58182e-11 7.84190e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 -5.456336179160591e-01 -5.456336175268228e-01 3.89236e-10 3.02698e-09 2 -1.560469074316569e+00 -1.560469074205193e+00 1.11376e-10 1.73953e-09 3 -1.912326011195656e+00 -1.912326011178960e+00 1.66955e-11 6.59681e-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 = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 1.85009e-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 W | a0 = 3.760713952303923 | (Configuration in file "config-CrFeW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -5.946171113449293e-01 -5.946171113566331e-01 1.17037e-11 2.81931e-10 2 -5.495383394537837e+00 -5.495383394532352e+00 5.48450e-12 4.06008e-10 3 -4.726285958512374e+00 -4.726285958396599e+00 1.15775e-10 2.11335e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 2.282299318933916e-01 2.282299318214770e-01 7.19146e-11 3.41203e-09 * 2 3.209430124360307e-01 3.209430124359837e-01 4.70179e-14 2.87036e-10 3 6.685500027646275e-01 6.685500027521339e-01 1.24936e-11 2.00413e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.680513096028122e+00 -1.680513096039597e+00 1.14744e-11 9.17020e-11 2 -2.495555171270236e-02 -2.495555171155998e-02 1.14238e-12 1.20861e-09 3 -2.582244162995624e-02 -2.582244165154029e-02 2.15840e-11 6.71778e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 5.349239071792307e-01 5.349239071620369e-01 1.71938e-11 7.96542e-10 2 4.655320228859211e+00 4.655320228844693e+00 1.45182e-11 2.69721e-10 3 6.478246123632112e+00 6.478246123445230e+00 1.86882e-10 5.97833e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -2.495267123142813e-01 -2.495267122676886e-01 4.65927e-11 1.35285e-10 2 -1.222426286509777e+00 -1.222426286427841e+00 8.19351e-11 3.29844e-10 3 -1.870725939629365e+00 -1.870725939611676e+00 1.76892e-11 7.67402e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.037942064034493e-01 -7.037942063492340e-01 5.42153e-11 1.11783e-09 2 7.592140573611226e-01 7.592140572829527e-01 7.81699e-11 6.59593e-10 3 1.277073697614652e+00 1.277073697637827e+00 2.31757e-11 8.56220e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.055165849225465e+00 -1.055165849209091e+00 1.63740e-11 2.35588e-10 2 8.397771144965377e-01 8.397771148236161e-01 3.27078e-10 4.39669e-10 3 3.578184846207570e-01 3.578184846558080e-01 3.50510e-11 3.72373e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 -5.680675217882079e+00 -5.680675218016772e+00 1.34692e-10 3.10596e-10 2 -3.469298936375358e-01 -3.469298936694717e-01 3.19358e-11 3.27775e-10 3 -4.618518580710466e+00 -4.618518580797994e+00 8.75282e-11 1.79853e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 1.512036996973097e+00 1.512036996948870e+00 2.42273e-11 1.52200e-10 2 -7.909373559417993e-01 -7.909373559079883e-01 3.38110e-11 1.38699e-10 3 1.071814308048994e+00 1.071814307992133e+00 5.68612e-11 5.46636e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -1.604974094204343e+00 -1.604974094124197e+00 8.01459e-11 2.59777e-09 2 8.663190551778048e-01 8.663190552170870e-01 3.92821e-11 1.24820e-09 3 9.742883926470348e-01 9.742883927144922e-01 6.74574e-11 7.17605e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -5.320615800802384e+00 -5.320615800834469e+00 3.20846e-11 4.81265e-10 2 8.811945950082937e-01 8.811945951659541e-01 1.57660e-10 5.74456e-10 3 -1.538114617424380e+00 -1.538114617545746e+00 1.21366e-10 3.25127e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 1.345156917194279e+00 1.345156917243468e+00 4.91884e-11 1.92917e-09 2 -4.881645694778838e-01 -4.881645694715110e-01 6.37274e-12 8.64848e-10 3 -3.685324705908431e-01 -3.685324705466641e-01 4.41790e-11 1.43664e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 2.279513354928899e+00 2.279513355075707e+00 1.46808e-10 2.12465e-10 2 -8.599904924756012e-01 -8.599904925062364e-01 3.06352e-11 1.73078e-09 3 -2.634425352087306e+00 -2.634425352078827e+00 8.47900e-12 4.85383e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 6.706438183374007e-02 6.706438183910304e-02 5.36297e-12 3.17815e-10 2 2.805227526243568e+00 2.805227526253034e+00 9.46665e-12 8.25826e-10 3 -2.269913705206832e+00 -2.269913705175787e+00 3.10449e-11 1.05854e-09 ----------------------------------------------------------------------------------------------------- 15 W 1 5.491775223952832e+00 5.491775224106678e+00 1.53846e-10 5.98552e-10 2 -7.490130308421297e+00 -7.490130308483927e+00 6.26299e-11 3.22475e-10 3 2.382896176072205e+00 2.382896176034178e+00 3.80269e-11 1.57411e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -3.986389396772940e+00 -3.986389396833205e+00 6.02647e-11 1.68713e-09 2 6.007698217904660e+00 6.007698217891345e+00 1.33147e-11 1.55499e-09 3 -1.888388243034583e+00 -1.888388242951820e+00 8.27634e-11 4.61809e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 -1.746984795339238e+00 -1.746984795339708e+00 4.70513e-13 9.60555e-10 2 -3.551004281168839e+00 -3.551004281094601e+00 7.42379e-11 5.86422e-09 * 3 -2.592581569735115e+00 -2.592581569692278e+00 4.28368e-11 1.48734e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.445956873382714e+00 3.445956873368828e+00 1.38858e-11 4.30539e-10 2 3.429684839919731e+00 3.429684839900190e+00 1.95417e-11 1.79853e-10 3 -1.498927757368110e+00 -1.498927757289326e+00 7.87839e-11 4.91044e-10 ----------------------------------------------------------------------------------------------------- 19 W 1 -1.080308085068423e+00 -1.080308085120331e+00 5.19074e-11 1.25656e-10 2 7.054834099433157e-01 7.054834099194464e-01 2.38694e-11 1.22253e-09 3 8.103818089438815e-01 8.103818089500998e-01 6.21836e-12 2.49643e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.435041536979159e-01 7.435041537066508e-01 8.73490e-12 1.20012e-09 2 2.246835518349241e+00 2.246835518417933e+00 6.86922e-11 9.06644e-11 3 1.804620125034968e+00 1.804620124966772e+00 6.81957e-11 2.32023e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 8.850665069240828e-01 8.850665069175392e-01 6.54365e-12 5.43236e-10 2 5.074625119661775e-01 5.074625119674150e-01 1.23745e-12 1.36399e-10 3 -1.071436814864894e+00 -1.071436814889185e+00 2.42908e-11 2.17830e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.675748711217310e+00 6.675748711196491e+00 2.08189e-11 2.23060e-10 2 -1.022277054516068e-02 -1.022277066779996e-02 1.22639e-10 1.67998e-09 3 7.313446136650346e+00 7.313446136230340e+00 4.20006e-10 1.05607e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.524882628199863e-01 -6.524882628704044e-01 5.04181e-11 3.47886e-10 2 1.115654834008926e+00 1.115654834033357e+00 2.44307e-11 1.33777e-10 3 -6.782124298468838e-01 -6.782124298615504e-01 1.46666e-11 7.86228e-11 ----------------------------------------------------------------------------------------------------- 24 W 1 -5.407290659259130e+00 -5.407290659269417e+00 1.02878e-11 4.41182e-10 2 -5.075289105749921e+00 -5.075289105725485e+00 2.44356e-11 3.83242e-10 3 -1.159755311551202e+00 -1.159755311463466e+00 8.77356e-11 7.40428e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 7.299808857247542e-01 7.299808856931513e-01 3.16028e-11 2.26632e-10 2 -1.307879530623533e+00 -1.307879530627053e+00 3.52052e-12 1.12657e-10 3 7.472239850792298e-02 7.472239841268268e-02 9.52403e-11 1.02316e-09 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -2.543923679972615e+00 -2.543923679929631e+00 4.29847e-11 1.52238e-09 2 1.858194574765093e+00 1.858194574784052e+00 1.89591e-11 7.82212e-11 3 -9.216891695739862e-02 -9.216891697359865e-02 1.62000e-11 1.92403e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 6.913840195867321e-01 6.913840196241801e-01 3.74479e-11 1.95107e-09 2 -4.561557430013869e-01 -4.561557430351555e-01 3.37685e-11 1.21684e-09 3 -1.362265475283280e-01 -1.362265475926429e-01 6.43149e-11 1.56511e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 1.057524199710666e+00 1.057524199632824e+00 7.78422e-11 5.10714e-11 2 -2.225612708968398e-01 -2.225612708880953e-01 8.74453e-12 4.28388e-10 3 -7.757952004809203e-01 -7.757952005243168e-01 4.33965e-11 2.31985e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 2.440516945703330e+00 2.440516945724734e+00 2.14038e-11 2.24763e-10 2 -5.909678326694869e+00 -5.909678326437633e+00 2.57236e-10 7.27101e-10 3 2.071146489972808e+00 2.071146489985197e+00 1.23892e-11 3.02982e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.858568485953957e-03 -5.858568549257307e-03 6.33034e-11 9.94167e-10 2 -5.676839220139229e-02 -5.676839224022204e-02 3.88297e-11 2.74401e-09 3 1.214247788383099e+00 1.214247788262068e+00 1.21030e-10 2.37080e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 4.674924039105329e+00 4.674924038944490e+00 1.60839e-10 2.30618e-10 2 4.684371938231524e+00 4.684371937951619e+00 2.79905e-10 1.43956e-09 3 -1.127632343368421e+00 -1.127632343252157e+00 1.16263e-10 2.06510e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 -4.901815130849599e-01 -4.901815131269497e-01 4.19898e-11 1.97651e-10 2 1.625095838925137e+00 1.625095838870600e+00 5.45370e-11 5.03484e-11 3 2.574212267633972e+00 2.574212267619636e+00 1.43365e-11 2.13647e-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 = 22, direction = 2: |F_model - F_numer| error = ----------------------- = 1.19967e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.19967e-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 1.19967e-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.