!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 2.293436726795076e-02 2.293436726586260e-02 2.08816e-12 1.43646e-09 2 -1.541116407333731e-01 -1.541116407210279e-01 1.23452e-11 3.50999e-10 3 -4.117810917447125e-01 -4.117810917994252e-01 5.47127e-11 1.48842e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -5.147114841498359e-01 -5.147114842014108e-01 5.15749e-11 8.16373e-11 2 8.781511480263776e-01 8.781511480128199e-01 1.35577e-11 4.26142e-11 3 8.698055221466994e-01 8.698055220885503e-01 5.81490e-11 9.83766e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 7.419368618386728e-01 7.419368619081202e-01 6.94474e-11 2.88499e-10 2 6.383383232928106e-01 6.383383231673697e-01 1.25441e-10 1.09251e-10 3 8.165901881137041e-01 8.165901881726284e-01 5.89243e-11 1.98163e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.001719488886828e+00 1.001719488867752e+00 1.90767e-11 1.32550e-10 2 3.563733516986121e-01 3.563733516809851e-01 1.76270e-11 2.21004e-10 3 7.095948814680432e-01 7.095948814554043e-01 1.26389e-11 1.89809e-11 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.157521479493745e-01 5.157521480048384e-01 5.54639e-11 1.14826e-09 2 -1.550589458040470e-02 -1.550589456133490e-02 1.90698e-11 7.15055e-11 3 1.685862744062474e-01 1.685862744021119e-01 4.13550e-12 6.44105e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -7.494544899894695e-01 -7.494544900187686e-01 2.92991e-11 6.52072e-11 2 7.289355776637358e-01 7.289355777045873e-01 4.08514e-11 1.01003e-09 3 7.160018367634264e-01 7.160018367529307e-01 1.04957e-11 5.55041e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 5.565388719270784e-01 5.565388719477093e-01 2.06309e-11 7.80617e-11 2 -1.348991923382251e+00 -1.348991923373335e+00 8.91620e-12 4.65918e-11 3 -1.547577898642576e+00 -1.547577898702007e+00 5.94311e-11 3.63007e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -1.291471826134014e+00 -1.291471826115711e+00 1.83027e-11 1.12819e-10 2 -1.331768620104813e+00 -1.331768620048397e+00 5.64160e-11 1.14311e-09 3 -1.192286676633016e+00 -1.192286676655776e+00 2.27602e-11 2.37656e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -3.925476846328279e-01 -3.925476846313080e-01 1.51990e-12 8.63802e-11 2 -1.236139569698804e+00 -1.236139569734080e+00 3.52760e-11 1.66176e-10 3 -1.237424635068183e+00 -1.237424635039990e+00 2.81932e-11 1.74171e-09 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -3.694551478489927e-01 -3.694551478560488e-01 7.05613e-12 1.11623e-10 2 7.426390227475920e-01 7.426390227662099e-01 1.86179e-11 1.94069e-10 3 -9.647755513798153e-01 -9.647755513771844e-01 2.63090e-12 1.71924e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 6.460662105166115e-02 6.460662110277020e-02 5.11090e-11 8.22287e-11 2 -1.109264131654657e+00 -1.109264131667976e+00 1.33198e-11 3.54543e-09 * 3 1.852638826488426e+00 1.852638826467780e+00 2.06462e-11 3.47281e-09 * ----------------------------------------------------------------------------------------------------- 12 Cr 1 3.055271067102130e-01 3.055271067359823e-01 2.57693e-11 1.66274e-10 2 9.665320245477480e-01 9.665320245746589e-01 2.69109e-11 1.89777e-10 3 1.111961428927182e+00 1.111961428931616e+00 4.43379e-12 4.40212e-11 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -9.302091214055557e-01 -9.302091213640029e-01 4.15528e-11 2.08773e-10 2 -1.993136304891148e+00 -1.993136304921095e+00 2.99476e-11 5.76046e-11 3 -2.096327618463135e+00 -2.096327618453627e+00 9.50795e-12 1.19889e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 4.751926409504731e-01 4.751926409222657e-01 2.82074e-11 8.03455e-11 2 1.147091532673305e+00 1.147091532649811e+00 2.34943e-11 2.18377e-10 3 -2.337413193483214e-01 -2.337413193353801e-01 1.29414e-11 5.76705e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.099624636792758e+00 2.099624636801585e+00 8.82672e-12 1.60781e-10 2 -1.144242218876004e+00 -1.144242218861490e+00 1.45144e-11 2.66625e-10 3 8.153837787722135e-01 8.153837787925330e-01 2.03195e-11 1.85182e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 7.816923409842432e-01 7.816923409454918e-01 3.87514e-11 5.64597e-10 2 1.445607772153969e+00 1.445607772170211e+00 1.62426e-11 1.89217e-10 3 1.038694133398838e+00 1.038694133382877e+00 1.59606e-11 3.04259e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 5.380390153481976e-01 5.380390153444992e-01 3.69849e-12 1.30412e-10 2 5.233075042828376e-01 5.233075042749363e-01 7.90124e-12 1.45679e-09 3 -4.744782842877122e-01 -4.744782842821928e-01 5.51936e-12 5.99197e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -1.203234505230389e+00 -1.203234505260062e+00 2.96732e-11 2.06055e-10 2 6.596191887011644e-01 6.596191886676285e-01 3.35360e-11 7.27824e-10 3 1.554874995917378e+00 1.554874995911412e+00 5.96612e-12 1.88299e-09 ----------------------------------------------------------------------------------------------------- 19 Cr 1 4.347145027736806e-01 4.347145028125750e-01 3.88943e-11 2.51188e-10 2 4.183698084866652e-01 4.183698084783432e-01 8.32195e-12 1.94919e-09 3 -7.776007275080645e-01 -7.776007275138526e-01 5.78804e-12 2.23252e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 8.878753176431923e-01 8.878753176456955e-01 2.50322e-12 1.23767e-10 2 9.317647572834082e-01 9.317647572895020e-01 6.09379e-12 1.67053e-10 3 -9.811809986382241e-01 -9.811809986475890e-01 9.36495e-12 1.06334e-09 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.478534570464697e+00 -1.478534570573464e+00 1.08767e-10 3.72024e-10 2 2.258656134785655e-01 2.258656135450398e-01 6.64743e-11 1.92166e-09 3 3.879227969701855e-01 3.879227969652747e-01 4.91085e-12 6.12705e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -3.920556774803679e-01 -3.920556775186262e-01 3.82583e-11 1.05486e-10 2 2.136480251442430e+00 2.136480251463205e+00 2.07749e-11 6.59830e-10 3 2.054128448628734e+00 2.054128448640165e+00 1.14313e-11 5.44328e-09 * ----------------------------------------------------------------------------------------------------- 23 Cr 1 -3.588711038885524e-01 -3.588711038896084e-01 1.05604e-12 3.89387e-10 2 3.531031946679437e-01 3.531031946634502e-01 4.49346e-12 2.40351e-10 3 -2.503700035703516e-01 -2.503700035543299e-01 1.60217e-11 2.94141e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 3.191365888610021e-01 3.191365888481847e-01 1.28174e-11 8.93621e-11 2 4.499602310277887e-01 4.499602310138068e-01 1.39819e-11 1.71043e-10 3 -1.384099668891620e+00 -1.384099668833511e+00 5.81093e-11 6.08692e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.572542148771016e-01 -1.572542148699982e-01 7.10343e-12 1.75088e-10 2 -1.724389644103222e+00 -1.724389644001222e+00 1.02000e-10 4.31298e-10 3 -4.397971998794806e-01 -4.397971998961032e-01 1.66226e-11 1.86549e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -9.117587741665427e-01 -9.117587742418237e-01 7.52810e-11 2.37004e-10 2 8.633681734423780e-01 8.633681733972478e-01 4.51302e-11 1.45456e-09 3 -1.840055529931452e+00 -1.840055529946671e+00 1.52192e-11 2.57514e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 8.951031440822796e-01 8.951031439873306e-01 9.49490e-11 4.24433e-10 2 -3.086643788089515e+00 -3.086643788017899e+00 7.16160e-11 3.21902e-09 * 3 3.802547898204337e-01 3.802547897183924e-01 1.02041e-10 3.20968e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -8.844105540837113e-01 -8.844105540930145e-01 9.30322e-12 2.05298e-10 2 1.185129969430213e+00 1.185129969423995e+00 6.21769e-12 1.97450e-10 3 3.920281953621126e-01 3.920281953425721e-01 1.95406e-11 5.81671e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -4.309059273870317e-01 -4.309059273770762e-01 9.95554e-12 3.05125e-09 * 2 -1.290251370481435e+00 -1.290251370495920e+00 1.44855e-11 1.28798e-10 3 7.259033253303019e-01 7.259033255097490e-01 1.79447e-10 1.25239e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -5.780946051411091e-01 -5.780946051577571e-01 1.66480e-11 1.10665e-10 2 9.788197302895545e-02 9.788197303821729e-02 9.26184e-12 6.20624e-10 3 1.137385919958605e-01 1.137385919751279e-01 2.07326e-11 8.54465e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 2.788044833132673e-01 2.788044833310650e-01 1.77977e-11 1.99284e-10 2 -9.707693987836893e-01 -9.707693987834146e-01 2.74669e-13 1.28805e-10 3 -4.156209936740111e-01 -4.156209936948028e-01 2.07917e-11 1.23446e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 7.237715504993253e-01 7.237715504828082e-01 1.65171e-11 2.43166e-10 2 6.566950873028162e-01 6.566950873449851e-01 4.21688e-11 4.77221e-10 3 5.390101831508869e-01 5.390101832084315e-01 5.75446e-11 1.77860e-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 = ----------------------- = 1.22984e-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 = Fe | a0 = 3.658365249633789 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 2.985937627513649e-01 2.985937627830885e-01 3.17236e-11 1.30999e-09 * 2 -7.704114501100388e-02 -7.704114496205086e-02 4.89530e-11 7.27416e-10 3 5.119636735707883e-02 5.119636739130449e-02 3.42257e-11 2.52831e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.615530975664712e+00 -1.615530975770540e+00 1.05828e-10 1.56703e-10 2 8.838663625224658e-02 8.838663623413689e-02 1.81097e-11 1.34700e-10 3 4.092219986470194e-01 4.092219986588370e-01 1.18175e-11 1.03301e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.500842546452228e-01 -6.500842546835789e-01 3.83561e-11 3.58816e-10 2 4.675477571961040e-01 4.675477572268930e-01 3.07889e-11 4.40822e-11 3 -1.045832274960462e-01 -1.045832275239954e-01 2.79492e-11 3.66420e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 9.050070520053014e-01 9.050070520260591e-01 2.07577e-11 8.08136e-11 2 2.676744059782544e-01 2.676744059849054e-01 6.65101e-12 1.62112e-10 3 5.728077140772108e-01 5.728077140514667e-01 2.57441e-11 2.48347e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.376065165322270e-01 2.376065164772071e-01 5.50199e-11 1.33356e-10 2 3.395658331749061e-01 3.395658331420481e-01 3.28580e-11 1.75856e-10 3 6.877569223702076e-01 6.877569223678365e-01 2.37110e-12 4.01823e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.714410552813028e-01 -1.714410553075890e-01 2.62862e-11 4.93036e-08 * 2 3.881603818688920e-01 3.881603818117682e-01 5.71239e-11 6.68650e-11 3 -9.128164174261894e-01 -9.128164174128586e-01 1.33308e-11 5.10164e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.937652504628797e-01 -4.937652504641914e-01 1.31167e-12 6.06651e-11 2 -3.518590914625279e-01 -3.518590914545716e-01 7.95630e-12 6.95125e-11 3 9.879795400373002e-01 9.879795400558159e-01 1.85157e-11 5.96477e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -7.157976020426305e-01 -7.157976020845780e-01 4.19474e-11 7.84438e-11 2 1.313343087003831e+00 1.313343087008048e+00 4.21774e-12 2.91146e-10 3 -2.279363698691155e+00 -2.279363698722638e+00 3.14833e-11 3.95543e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.917586565952977e-01 8.917586566493367e-01 5.40390e-11 1.26103e-10 2 -2.097293444957549e-01 -2.097293444375455e-01 5.82094e-11 3.22699e-10 3 5.666389480316125e-01 5.666389481203532e-01 8.87407e-11 7.68808e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 6.107045118583279e-01 6.107045118869256e-01 2.85978e-11 2.77036e-10 2 -7.904705272531367e-01 -7.904705272313264e-01 2.18103e-11 1.26591e-10 3 6.448120809261845e-01 6.448120808572607e-01 6.89238e-11 4.98264e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.384967558079896e-01 2.384967557642840e-01 4.37056e-11 2.47952e-10 2 3.724784520806376e-01 3.724784520369684e-01 4.36691e-11 1.77392e-10 3 5.523597372387818e-01 5.523597372607622e-01 2.19803e-11 1.25779e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.801621826838471e-01 1.801621827385534e-01 5.47062e-11 4.30601e-10 2 -6.100530067564887e-01 -6.100530067723892e-01 1.59005e-11 3.11106e-10 3 4.319953515125504e-01 4.319953515007090e-01 1.18414e-11 1.19714e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.322804878984458e-02 -2.322804877199932e-02 1.78453e-11 1.10800e-10 2 1.345098607829383e+00 1.345098607914158e+00 8.47746e-11 3.08969e-10 3 -6.911569114844410e-01 -6.911569114326763e-01 5.17647e-11 4.10375e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -6.992141563103706e-01 -6.992141563415367e-01 3.11661e-11 1.74719e-10 2 -1.078013520605116e+00 -1.078013520576705e+00 2.84113e-11 8.46982e-11 3 7.761032347067784e-01 7.761032346735340e-01 3.32444e-11 6.22273e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.504417554943206e+00 1.504417554860348e+00 8.28575e-11 2.11272e-10 2 8.946502374342619e-01 8.946502375089067e-01 7.46448e-11 1.19304e-10 3 6.592117107636867e-01 6.592117107466513e-01 1.70354e-11 7.46032e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -7.782103331735329e-01 -7.782103331992493e-01 2.57163e-11 6.09419e-11 2 2.725706370653259e-01 2.725706370793670e-01 1.40411e-11 2.12594e-10 3 -6.974426100658733e-01 -6.974426099622706e-01 1.03603e-10 2.81100e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.028099786512609e-01 9.028099786653082e-01 1.40473e-11 2.01953e-10 2 8.495726366872722e-01 8.495726366827542e-01 4.51805e-12 3.98707e-10 3 1.261038064245031e-01 1.261038064131109e-01 1.13922e-11 4.49919e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.037261024162617e-01 -7.037261024626338e-01 4.63721e-11 5.39064e-10 2 -3.081665722315085e-01 -3.081665722323100e-01 8.01470e-13 1.02969e-09 3 -7.229766358083806e-01 -7.229766358579968e-01 4.96162e-11 1.09282e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.047630198686673e+00 -1.047630198743482e+00 5.68090e-11 2.13665e-10 2 -3.622243383061950e-01 -3.622243383100445e-01 3.84942e-12 1.11966e-10 3 -7.386567374771924e-01 -7.386567375000613e-01 2.28689e-11 2.24281e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 5.488805419198679e-01 5.488805418067431e-01 1.13125e-10 5.11591e-10 2 2.071657580342404e-01 2.071657581053347e-01 7.10944e-11 4.10324e-10 3 -8.071097472272440e-01 -8.071097472502570e-01 2.30129e-11 1.10670e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.287253758026798e-01 -3.287253758411323e-01 3.84525e-11 3.50516e-10 2 -3.066424791464922e+00 -3.066424791388923e+00 7.59988e-11 3.46615e-10 3 1.850896830413662e+00 1.850896830414102e+00 4.40314e-13 2.24404e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.669118679184949e+00 2.669118679093013e+00 9.19353e-11 2.43446e-10 2 -5.759386819682354e-01 -5.759386819105592e-01 5.76762e-11 1.31512e-09 * 3 -2.742951904914023e-01 -2.742951905502015e-01 5.87992e-11 8.65404e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -8.106751014035942e-01 -8.106751014076018e-01 4.00757e-12 2.87836e-10 2 6.998214984832241e-01 6.998214984660995e-01 1.71245e-11 2.72079e-10 3 -8.218674520411389e-01 -8.218674520245686e-01 1.65703e-11 4.82018e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.180647664502904e-01 7.180647665440208e-01 9.37305e-11 3.28731e-10 2 1.136071574721689e+00 1.136071574810168e+00 8.84783e-11 9.44078e-11 3 1.037246835891632e+00 1.037246835780449e+00 1.11183e-10 1.76627e-09 * ----------------------------------------------------------------------------------------------------- 25 Fe 1 1.129868473959786e+00 1.129868473804505e+00 1.55282e-10 1.41556e-10 2 -5.234812364073556e-01 -5.234812365085886e-01 1.01233e-10 2.00495e-10 3 5.071544159387124e-01 5.071544159061150e-01 3.25974e-11 5.50477e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.119134898670554e+00 -1.119134898643044e+00 2.75107e-11 1.25017e-10 2 -4.569845076595102e-01 -4.569845076241856e-01 3.53246e-11 3.93917e-10 3 -2.586624537602951e+00 -2.586624537544592e+00 5.83595e-11 1.67076e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.946682508336971e+00 -1.946682508310332e+00 2.66389e-11 2.36431e-10 2 -1.319675095278806e+00 -1.319675095041698e+00 2.37108e-10 3.20184e-10 3 -3.541636198027921e-01 -3.541636197947957e-01 7.99638e-12 4.71952e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.775984758921530e-01 2.775984759160893e-01 2.39363e-11 4.91980e-10 2 -5.921990682338020e-01 -5.921990682214795e-01 1.23225e-11 3.57244e-11 3 -1.358884734579852e-02 -1.358884736408779e-02 1.82893e-11 3.29046e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.445352541022178e+00 -1.445352540965482e+00 5.66955e-11 4.95290e-10 2 1.399825972055526e+00 1.399825972112440e+00 5.69136e-11 4.20646e-10 3 5.422660101254785e-01 5.422660101573080e-01 3.18295e-11 2.05814e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.714982659832865e-01 -7.714982659440469e-01 3.92396e-11 8.89696e-10 2 -7.847326040809889e-01 -7.847326041111535e-01 3.01646e-11 5.48652e-10 3 2.150422374528624e-01 2.150422375071556e-01 5.42932e-11 1.74743e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.438363177106837e-01 -6.438363176766602e-01 3.40236e-11 2.17373e-10 2 2.395540277696412e-01 2.395540277789919e-01 9.35071e-12 9.44570e-11 3 -3.021530995030093e-01 -3.021530994812363e-01 2.17730e-11 7.61228e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.851445077167509e+00 2.851445077241585e+00 7.40759e-11 3.25721e-09 * 2 8.255060275799160e-01 8.255060275820575e-01 2.14151e-12 1.28419e-10 3 6.880049905483505e-01 6.880049904699227e-01 7.84278e-11 1.83014e-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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 1.34590e-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 5.949050951219400e-01 5.949050951190060e-01 2.93399e-12 4.35949e-10 2 6.399707615731858e-01 6.399707615482348e-01 2.49509e-11 6.10400e-11 3 6.076062304387236e-01 6.076062303701903e-01 6.85333e-11 7.55388e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.836015431002442e+00 1.836015430623976e+00 3.78466e-10 9.31959e-10 2 -2.876462642130295e+00 -2.876462642261838e+00 1.31544e-10 1.46407e-09 3 -4.775592352876116e-01 -4.775592356086072e-01 3.20996e-10 1.22687e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 4.962503933355681e-01 4.962503932849940e-01 5.05741e-11 5.36101e-10 2 5.893087855851722e-01 5.893087855611487e-01 2.40234e-11 2.37317e-09 3 2.734498597088840e-01 2.734498597517241e-01 4.28402e-11 1.87472e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -2.221672205499872e-01 -2.221672205118307e-01 3.81565e-11 3.07420e-10 2 7.222981565220724e-01 7.222981566287735e-01 1.06701e-10 2.46875e-10 3 -8.148737263810620e-01 -8.148737264814024e-01 1.00340e-10 7.33835e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -5.195282269782007e-01 -5.195282269739032e-01 4.29745e-12 1.68296e-10 2 6.310477986656148e-01 6.310477988989770e-01 2.33362e-10 4.09524e-10 3 7.350108002927295e-01 7.350108002568897e-01 3.58398e-11 2.36951e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.145179540127389e+00 1.145179540079625e+00 4.77642e-11 2.69685e-10 2 -1.700972706580812e+00 -1.700972706552242e+00 2.85696e-11 5.48247e-10 3 2.255254569349502e-01 2.255254569009879e-01 3.39622e-11 6.18204e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -8.911536269143823e-01 -8.911536268702180e-01 4.41642e-11 1.73544e-09 2 7.414486507848316e-01 7.414486508279026e-01 4.30710e-11 2.16159e-10 3 1.028537110606140e-01 1.028537109308802e-01 1.29734e-10 2.55512e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 4.985348002846689e-01 4.985348005339848e-01 2.49316e-10 1.17773e-09 2 -1.035522724178907e+00 -1.035522724423555e+00 2.44647e-10 1.00281e-09 3 -5.879065197517414e-02 -5.879065252092398e-02 5.45750e-10 2.76837e-08 * ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.580072241269697e+00 -1.580072241354384e+00 8.46867e-11 1.99977e-10 2 1.724367432549570e+00 1.724367432514251e+00 3.53195e-11 3.09310e-10 3 1.337111426844461e-01 1.337111426796345e-01 4.81154e-12 9.19588e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.986983828340875e-02 -5.986983832122406e-02 3.78153e-11 5.23596e-11 2 -6.725745300740790e-01 -6.725745300282363e-01 4.58427e-11 5.52213e-10 3 5.111414244731968e-01 5.111414244654309e-01 7.76590e-12 7.40125e-11 ----------------------------------------------------------------------------------------------------- 11 Cr 1 1.554626120563933e-01 1.554626119520078e-01 1.04385e-10 1.23259e-09 2 1.904243073621851e+00 1.904243075341943e+00 1.72009e-09 9.69446e-10 3 9.876166254056731e-01 9.876166253895031e-01 1.61700e-11 3.92947e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.119277677380727e+00 1.119277677458589e+00 7.78622e-11 4.73187e-10 2 6.779864222312218e-02 6.779864221680937e-02 6.31281e-12 1.22772e-10 3 -6.131779452038398e-01 -6.131779452253062e-01 2.14664e-11 2.58499e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.280059665023451e+00 -2.280059664869554e+00 1.53898e-10 5.47704e-09 * 2 1.052600745963893e+00 1.052600746041199e+00 7.73064e-11 1.31660e-09 3 -8.294836413725805e-01 -8.294836410053271e-01 3.67253e-10 1.93703e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.027562306545072e-01 -1.027562307501101e-01 9.56029e-11 1.71830e-10 2 7.745831978697505e-01 7.745831980122562e-01 1.42506e-10 2.03430e-09 3 -6.741714144250327e-01 -6.741714143344451e-01 9.05876e-11 1.51985e-09 ----------------------------------------------------------------------------------------------------- 15 Cr 1 9.387438894695603e-01 9.387438898623416e-01 3.92781e-10 4.09748e-09 * 2 -1.455139953325675e+00 -1.455139953375941e+00 5.02660e-11 3.26361e-10 3 1.252192247051742e+00 1.252192247551519e+00 4.99777e-10 5.62036e-09 * ----------------------------------------------------------------------------------------------------- 16 Cr 1 -7.492616396623903e-01 -7.492616394794691e-01 1.82921e-10 6.91058e-10 2 1.220492978586872e+00 1.220492978575100e+00 1.17728e-11 5.70674e-10 3 6.943382866554437e-03 6.943383474446818e-03 6.07892e-10 1.05978e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 2.804597279821707e-01 2.804597279806187e-01 1.55198e-12 6.49543e-10 2 -3.110225569250660e-01 -3.110225569289296e-01 3.86363e-12 8.51927e-10 3 6.586554196313155e-01 6.586554195857227e-01 4.55928e-11 6.94945e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 2.055997548284957e-01 2.055997547094686e-01 1.19027e-10 1.87910e-10 2 -7.309047184165460e-02 -7.309047181319710e-02 2.84575e-11 1.07813e-09 3 1.328795552053752e+00 1.328795552072985e+00 1.92328e-11 2.97980e-09 ----------------------------------------------------------------------------------------------------- 19 Cr 1 7.845932945287981e-02 7.845932948043977e-02 2.75600e-11 2.29977e-10 2 3.165862467897866e-01 3.165862466925399e-01 9.72467e-11 8.83910e-10 3 -6.626331709792979e-01 -6.626331709518870e-01 2.74109e-11 1.06521e-09 ----------------------------------------------------------------------------------------------------- 20 Cr 1 5.978198340373475e-01 5.978198340220323e-01 1.53152e-11 9.19653e-10 2 3.868806147289616e-01 3.868806147899617e-01 6.10001e-11 1.05524e-09 3 -9.914590600204028e-01 -9.914590600108399e-01 9.56291e-12 1.59917e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.162796178689933e+00 -1.162796178779044e+00 8.91118e-11 1.21600e-10 2 -6.144570063973696e-01 -6.144570066543338e-01 2.56964e-10 2.10104e-09 3 -1.728736810227782e+00 -1.728736810621433e+00 3.93651e-10 8.90660e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 7.198053574202590e-01 7.198053574297700e-01 9.51106e-12 2.29142e-10 2 9.615769337129136e-01 9.615769337377882e-01 2.48745e-11 6.84204e-11 3 -4.350751444305694e-01 -4.350751444292510e-01 1.31845e-12 5.68883e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 9.083421657519291e-01 9.083421653883506e-01 3.63579e-10 7.34522e-10 2 -4.107713056317933e-01 -4.107713057150704e-01 8.32771e-11 3.93174e-10 3 4.280921535576874e-01 4.280921535574451e-01 2.42306e-13 7.27276e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -1.219563147610710e+00 -1.219563147354587e+00 2.56123e-10 2.85348e-10 2 1.216970648018875e+00 1.216970648222178e+00 2.03303e-10 8.55060e-10 3 6.476481167532306e-01 6.476481164897008e-01 2.63530e-10 1.26389e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 2.658643558483831e-01 2.658643559748965e-01 1.26513e-10 7.12351e-10 2 -9.599473102561226e-01 -9.599473101737396e-01 8.23830e-11 6.36175e-10 3 1.394818758288063e+00 1.394818758137357e+00 1.50705e-10 3.25402e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -1.979091743889654e+00 -1.979091743940890e+00 5.12359e-11 3.15265e-10 2 2.344110620787813e+00 2.344110620805235e+00 1.74221e-11 5.05846e-10 3 -2.710184226644454e+00 -2.710184226674218e+00 2.97637e-11 5.52677e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 -2.032399177426718e+00 -2.032399177403589e+00 2.31282e-11 4.07443e-10 2 -3.400368435600651e+00 -3.400368435517896e+00 8.27551e-11 5.57419e-10 3 1.932892038512925e+00 1.932892038566676e+00 5.37512e-11 1.00392e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -8.957695962960094e-02 -8.957695963984356e-02 1.02426e-11 2.65492e-10 2 -1.696120739889593e-01 -1.696120739635097e-01 2.54496e-11 7.11676e-11 3 -3.314809608034234e-01 -3.314809608148868e-01 1.14633e-11 1.44929e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 1.493283719158360e+00 1.493283718912835e+00 2.45525e-10 4.12169e-10 2 -3.035676910398948e+00 -3.035676910353938e+00 4.50102e-11 3.67137e-10 3 -2.479832114119846e+00 -2.479832114144331e+00 2.44849e-11 3.58471e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 1.826668760194217e-01 1.826668758563869e-01 1.63035e-10 4.79532e-10 2 2.005706108998345e+00 2.005706108928204e+00 7.01412e-11 2.03236e-10 3 -1.722530393516092e+00 -1.722530393659897e+00 1.43805e-10 9.48572e-11 ----------------------------------------------------------------------------------------------------- 31 Cr 1 3.854715288116927e-01 3.854715288067292e-01 4.96347e-12 2.67918e-11 2 -2.274054472771144e+00 -2.274054472429418e+00 3.41726e-10 2.90878e-10 3 2.030137102386319e+00 2.030137101945811e+00 4.40508e-10 3.82778e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 9.861538084930108e-01 9.861538084719500e-01 2.10608e-11 4.35158e-10 2 1.689681703118846e+00 1.689681703135667e+00 1.68212e-11 2.21025e-10 3 1.272898473286365e+00 1.272898473354352e+00 6.79876e-11 2.12541e-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 = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 8.75499e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.75499e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 8.75499e-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.