!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 2.293436726795076e-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. 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 -1.593841805107947e+00 3.49141e-11 3.72607e-10 2 -1.337188172858603e-01 -1.337188173236164e-01 3.77561e-11 1.36779e-09 3 6.263771242829830e-02 6.263771247616129e-02 4.78630e-11 3.44263e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -5.875177605636828e+00 -5.875177605681972e+00 4.51443e-11 4.74055e-10 2 1.849647034588729e+01 1.849647034580356e+01 8.37304e-11 1.01284e-09 3 -1.372215668524876e+01 -1.372215668503366e+01 2.15097e-10 4.90969e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 -8.726278554813492e+00 -8.726278554956847e+00 1.43356e-10 5.72058e-10 2 -1.395024197886006e+01 -1.395024197900870e+01 1.48638e-10 1.59369e-09 3 1.518570761776758e+01 1.518570761785289e+01 8.53042e-11 1.26088e-09 ----------------------------------------------------------------------------------------------------- 4 W 1 1.386712563192012e+00 1.386712563057437e+00 1.34575e-10 3.76127e-09 2 4.641243649969161e+00 4.641243650077748e+00 1.08587e-10 8.24475e-10 3 -5.428032259473094e+00 -5.428032259148536e+00 3.24557e-10 3.76756e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 8.246305177662208e+00 8.246305177526743e+00 1.35465e-10 2.75012e-10 2 -7.179669850895641e+00 -7.179669850961215e+00 6.55742e-11 2.44231e-09 3 -4.958791368716294e+00 -4.958791368798105e+00 8.18110e-11 1.11506e-09 ----------------------------------------------------------------------------------------------------- 6 W 1 5.405509417138807e+00 5.405509417223890e+00 8.50831e-11 3.76771e-10 2 -5.250609826372174e+00 -5.250609826376515e+00 4.34053e-12 9.10196e-11 3 -9.634155490543234e-02 -9.634155485585205e-02 4.95803e-11 3.44156e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 1.405752505267979e+00 1.405752505295158e+00 2.71794e-11 1.80190e-10 2 -6.691897498327399e-01 -6.691897498796925e-01 4.69526e-11 9.38936e-11 3 1.577939194714587e+00 1.577939194718302e+00 3.71503e-12 4.29031e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 6.320805073093256e+00 6.320805073077382e+00 1.58735e-11 1.59401e-09 2 6.846393484932520e+00 6.846393484979263e+00 4.67431e-11 6.84822e-10 3 4.398171504021966e+00 4.398171503907522e+00 1.14444e-10 1.20520e-09 ----------------------------------------------------------------------------------------------------- 9 W 1 -1.056738756511632e+00 -1.056738756534413e+00 2.27809e-11 3.38496e-10 2 -4.223181492320617e+00 -4.223181492271744e+00 4.88729e-11 2.48351e-10 3 5.971863770878783e-01 5.971863770901528e-01 2.27451e-12 3.40828e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 6.203991830027576e+00 6.203991830168085e+00 1.40509e-10 1.23195e-10 2 4.344010801874686e+00 4.344010801838488e+00 3.61977e-11 2.29361e-09 3 -4.837745123977403e+00 -4.837745124091895e+00 1.14492e-10 6.73218e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 -1.980949907785031e+00 -1.980949907762516e+00 2.25149e-11 7.06556e-07 * 2 -1.047043716425094e+01 -1.047043716435256e+01 1.01611e-10 3.60085e-08 * 3 -4.626969502615006e+00 -4.626969502485865e+00 1.29141e-10 1.08900e-09 ----------------------------------------------------------------------------------------------------- 12 W 1 -7.231406598654856e+00 -7.231406598620772e+00 3.40838e-11 3.76983e-09 2 3.273864145923060e-01 3.273864145757856e-01 1.65204e-11 2.05841e-10 3 2.082736088882909e+00 2.082736088802612e+00 8.02971e-11 6.30425e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 -8.371846922338767e+00 -8.371846922529114e+00 1.90347e-10 5.14152e-10 2 5.508252707736349e+00 5.508252707577072e+00 1.59277e-10 2.75956e-10 3 1.492070785964441e+00 1.492070786143688e+00 1.79248e-10 1.24831e-09 ----------------------------------------------------------------------------------------------------- 14 W 1 1.060584574797383e+00 1.060584574808905e+00 1.15223e-11 1.93002e-10 2 2.031110295416570e+00 2.031110295394979e+00 2.15912e-11 7.57597e-10 3 -1.608585594563018e+00 -1.608585594482690e+00 8.03282e-11 5.82220e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 5.023751775099097e+00 5.023751775077358e+00 2.17391e-11 1.09440e-09 2 -1.014598629375571e+01 -1.014598629393283e+01 1.77122e-10 1.09667e-10 3 -6.082890518388440e+00 -6.082890518306001e+00 8.24389e-11 3.64880e-09 ----------------------------------------------------------------------------------------------------- 16 W 1 -1.609421334945243e+01 -1.609421334986085e+01 4.08413e-10 1.07947e-09 2 6.072556751265835e+00 6.072556751183400e+00 8.24354e-11 1.92211e-09 3 -1.480380243656382e+01 -1.480380243662436e+01 6.05418e-11 7.48832e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 7.932825513468391e-01 7.932825512699737e-01 7.68654e-11 1.37132e-10 2 -5.884054712997159e+00 -5.884054712981449e+00 1.57101e-11 3.21221e-10 3 9.620567851488446e-01 9.620567852085886e-01 5.97440e-11 5.76380e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 -1.594049276986235e+01 -1.594049276958860e+01 2.73744e-10 1.00222e-09 2 6.977305285754076e+00 6.977305284436191e+00 1.31788e-09 2.35548e-09 3 -2.174615860942950e+01 -2.174615860955559e+01 1.26086e-10 5.48912e-09 * ----------------------------------------------------------------------------------------------------- 19 W 1 9.385767857972670e+00 9.385767857833223e+00 1.39448e-10 3.15981e-09 2 -1.642636471003260e+01 -1.642636471011666e+01 8.40572e-11 5.41531e-09 * 3 4.777982251478279e+00 4.777982251433252e+00 4.50271e-11 1.69686e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 -1.440424608243057e+01 -1.440424608259674e+01 1.66169e-10 1.66420e-09 2 1.235469747519540e+01 1.235469747517347e+01 2.19256e-11 8.96303e-10 3 5.839036816539426e+00 5.839036816446122e+00 9.33040e-11 8.41727e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 4.977005149750180e+00 4.977005149726113e+00 2.40679e-11 1.94905e-10 2 -6.582087049969182e+00 -6.582087049954474e+00 1.47082e-11 3.03630e-09 3 -4.362763814975859e+00 -4.362763815311403e+00 3.35544e-10 5.20820e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 -6.329350708938382e-01 -6.329350709780125e-01 8.41743e-11 3.01630e-10 2 -2.181204083007163e+00 -2.181204083057140e+00 4.99774e-11 5.30284e-10 3 1.677948133100910e+00 1.677948133121527e+00 2.06175e-11 6.96646e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -9.347256776763094e-01 -9.347256777292715e-01 5.29621e-11 3.37243e-10 2 1.288508927991950e+00 1.288508927999214e+00 7.26397e-12 6.58820e-10 3 -1.049081022170596e+00 -1.049081022251204e+00 8.06086e-11 3.11156e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 1.673252805750158e+01 1.673252805749586e+01 5.72342e-12 1.33747e-09 2 4.387459300898573e+00 4.387459300978769e+00 8.01963e-11 2.13562e-10 3 1.789311933298390e+01 1.789311933360192e+01 6.18016e-10 3.69332e-09 ----------------------------------------------------------------------------------------------------- 25 W 1 -2.755797029962983e+00 -2.755797030033341e+00 7.03571e-11 7.51141e-10 2 9.828045953220965e-01 9.828045950617061e-01 2.60390e-10 8.26662e-10 3 -5.328068113540667e+00 -5.328068113481067e+00 5.95994e-11 2.52799e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 2.962373798009550e+00 2.962373797871189e+00 1.38361e-10 4.91278e-09 * 2 5.417616350101068e+00 5.417616350180817e+00 7.97495e-11 5.05347e-11 3 5.422477757119950e+00 5.422477757297268e+00 1.77319e-10 4.98155e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 6.752042615625600e+00 6.752042615915739e+00 2.90139e-10 3.14974e-09 2 -3.156795821412010e+00 -3.156795819942909e+00 1.46910e-09 2.56577e-09 3 3.644382185446185e+00 3.644382186025009e+00 5.78823e-10 1.43514e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 -2.855879969055200e+00 -2.855879969092416e+00 3.72160e-11 5.55149e-10 2 3.698739110749715e+00 3.698739110583463e+00 1.66252e-10 8.91315e-10 3 8.317180884141829e-01 8.317180883820872e-01 3.20958e-11 6.39280e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 4.315806943225998e-01 4.315806943492294e-01 2.66296e-11 1.16062e-09 2 7.584662050967463e-01 7.584662050910235e-01 5.72287e-12 4.30039e-10 3 6.176797314161894e+00 6.176797314132784e+00 2.91100e-11 3.09155e-09 ----------------------------------------------------------------------------------------------------- 30 W 1 1.333192607210573e+01 1.333192607203583e+01 6.99032e-11 1.04505e-09 2 4.149832521240173e+00 4.149832521237411e+00 2.76223e-12 6.10474e-10 3 1.963822531812911e+01 1.963822531825437e+01 1.25258e-10 5.74225e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 -1.419755994849690e+00 -1.419755994803591e+00 4.60993e-11 4.79571e-10 2 -4.688435987160146e-01 -4.688435986087070e-01 1.07308e-10 4.88170e-10 3 -1.696480647626762e+00 -1.696480647678127e+00 5.13654e-11 5.21361e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 -5.456336179160529e-01 -5.456336178145671e-01 1.01486e-10 9.07771e-10 2 -1.560469074316630e+00 -1.560469074313711e+00 2.91922e-12 1.81737e-10 3 -1.912326011195691e+00 -1.912326011190111e+00 5.58043e-12 1.62413e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 1, direction = 3: |F_model - F_numer| error = ----------------------- = 7.64124e-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. 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 -5.946171113449902e-01 -5.946171113419395e-01 3.05067e-12 3.30414e-10 2 -5.495383394538050e+00 -5.495383394532163e+00 5.88685e-12 4.21776e-10 3 -4.726285958512544e+00 -4.726285958365740e+00 1.46803e-10 2.05263e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 2.282299318936620e-01 2.282299319324300e-01 3.87680e-11 1.43965e-10 2 3.209430124362473e-01 3.209430124873244e-01 5.10771e-11 5.97716e-10 3 6.685500027646194e-01 6.685500027554359e-01 9.18354e-12 1.99082e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 -1.680513096028048e+00 -1.680513096035886e+00 7.83773e-12 2.60085e-10 2 -2.495555171264233e-02 -2.495555169251855e-02 2.01238e-11 1.18431e-09 3 -2.582244162992525e-02 -2.582244166137100e-02 3.14457e-11 2.55907e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 5.349239071791855e-01 5.349239073723965e-01 1.93211e-10 5.22660e-10 2 4.655320228859343e+00 4.655320228827064e+00 3.22791e-11 6.50381e-10 3 6.478246123632278e+00 6.478246123570276e+00 6.20020e-11 2.49228e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -2.495267123143247e-01 -2.495267124036784e-01 8.93537e-11 2.45499e-09 * 2 -1.222426286509820e+00 -1.222426286487577e+00 2.22424e-11 2.70598e-10 3 -1.870725939629415e+00 -1.870725939392909e+00 2.36506e-10 2.90691e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.037942064034289e-01 -7.037942064288285e-01 2.53996e-11 7.93071e-10 2 7.592140573611348e-01 7.592140573583096e-01 2.82518e-12 1.21492e-10 3 1.277073697614641e+00 1.277073697593690e+00 2.09506e-11 2.65832e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.055165849225416e+00 -1.055165849231734e+00 6.31784e-12 4.10801e-10 2 8.397771144964887e-01 8.397771141868557e-01 3.09633e-10 1.11861e-09 3 3.578184846207646e-01 3.578184846536344e-01 3.28698e-11 1.02096e-09 ----------------------------------------------------------------------------------------------------- 8 W 1 -5.680675217882078e+00 -5.680675217907730e+00 2.56524e-11 7.92650e-10 2 -3.469298936372458e-01 -3.469298935820060e-01 5.52398e-11 2.09916e-10 3 -4.618518580710287e+00 -4.618518580658839e+00 5.14477e-11 1.25334e-09 ----------------------------------------------------------------------------------------------------- 9 Cr 1 1.512036996973081e+00 1.512036996947576e+00 2.55047e-11 7.84686e-11 2 -7.909373559418034e-01 -7.909373559069341e-01 3.48692e-11 1.15276e-10 3 1.071814308048985e+00 1.071814308044470e+00 4.51505e-12 2.99066e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -1.604974094204354e+00 -1.604974094282688e+00 7.83342e-11 1.93840e-09 2 8.663190551778267e-01 8.663190551458495e-01 3.19772e-11 3.46282e-10 3 9.742883926470245e-01 9.742883926891088e-01 4.20843e-11 1.89028e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -5.320615800802065e+00 -5.320615800758722e+00 4.33431e-11 8.57239e-10 2 8.811945950082116e-01 8.811945950396399e-01 3.14283e-11 2.26563e-09 3 -1.538114617424081e+00 -1.538114617490556e+00 6.64744e-11 4.96822e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 1.345156917194281e+00 1.345156917067061e+00 1.27220e-10 3.39170e-10 2 -4.881645694778806e-01 -4.881645694245125e-01 5.33681e-11 5.72126e-10 3 -3.685324705908305e-01 -3.685324705416568e-01 4.91737e-11 4.32627e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 2.279513354928543e+00 2.279513354871547e+00 5.69957e-11 6.55567e-10 2 -8.599904924758122e-01 -8.599904924837249e-01 7.91278e-12 2.43357e-10 3 -2.634425352087451e+00 -2.634425352199221e+00 1.11769e-10 5.02487e-11 ----------------------------------------------------------------------------------------------------- 14 Cr 1 6.706438183378945e-02 6.706438187567156e-02 4.18821e-11 5.40431e-10 2 2.805227526243760e+00 2.805227526201244e+00 4.25158e-11 8.55051e-10 3 -2.269913705207002e+00 -2.269913705251950e+00 4.49489e-11 2.87763e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 5.491775223953113e+00 5.491775223843688e+00 1.09425e-10 8.66079e-10 2 -7.490130308421771e+00 -7.490130308488202e+00 6.64304e-11 4.08302e-10 3 2.382896176072671e+00 2.382896176089619e+00 1.69487e-11 4.91928e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -3.986389396773184e+00 -3.986389396725637e+00 4.75469e-11 1.07485e-09 2 6.007698217904829e+00 6.007698217899596e+00 5.23315e-12 1.03834e-10 3 -1.888388243034474e+00 -1.888388243091613e+00 5.71396e-11 1.72238e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 -1.746984795339418e+00 -1.746984795367954e+00 2.85365e-11 2.27388e-10 2 -3.551004281169148e+00 -3.551004280971529e+00 1.97619e-10 9.57609e-10 3 -2.592581569735243e+00 -2.592581569872164e+00 1.36921e-10 9.37331e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.445956873382884e+00 3.445956873347332e+00 3.55529e-11 1.52612e-09 2 3.429684839919991e+00 3.429684839907031e+00 1.29594e-11 1.45498e-10 3 -1.498927757368311e+00 -1.498927757209854e+00 1.58457e-10 7.03803e-10 ----------------------------------------------------------------------------------------------------- 19 W 1 -1.080308085068385e+00 -1.080308085067383e+00 1.00120e-12 5.26340e-10 2 7.054834099431762e-01 7.054834099607997e-01 1.76236e-11 6.81918e-10 3 8.103818089440348e-01 8.103818089475023e-01 3.46756e-12 3.46276e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.435041536978818e-01 7.435041536869659e-01 1.09159e-11 7.57287e-10 2 2.246835518349412e+00 2.246835518388881e+00 3.94684e-11 3.80787e-10 3 1.804620125035138e+00 1.804620125104154e+00 6.90168e-11 3.68662e-09 * ----------------------------------------------------------------------------------------------------- 21 Cr 1 8.850665069240221e-01 8.850665069233596e-01 6.62470e-13 2.55241e-10 2 5.074625119661939e-01 5.074625119526751e-01 1.35187e-11 3.42404e-10 3 -1.071436814864969e+00 -1.071436814745344e+00 1.19625e-10 3.64318e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 6.675748711217194e+00 6.675748711202046e+00 1.51479e-11 4.68788e-10 2 -1.022277054505201e-02 -1.022277056991825e-02 2.48662e-11 3.74813e-09 * 3 7.313446136650182e+00 7.313446136530557e+00 1.19624e-10 4.02491e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.524882628199401e-01 -6.524882627982069e-01 2.17332e-11 7.78234e-11 2 1.115654834008916e+00 1.115654834050181e+00 4.12650e-11 1.63813e-10 3 -6.782124298468513e-01 -6.782124298427857e-01 4.06553e-12 1.00672e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 -5.407290659259179e+00 -5.407290659341950e+00 8.27711e-11 4.65482e-10 2 -5.075289105749944e+00 -5.075289105762536e+00 1.25926e-11 2.88094e-10 3 -1.159755311551165e+00 -1.159755311569213e+00 1.80487e-11 6.08267e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 7.299808857247275e-01 7.299808857102306e-01 1.44970e-11 3.37956e-10 2 -1.307879530623582e+00 -1.307879530585332e+00 3.82498e-11 4.99872e-10 3 7.472239850782003e-02 7.472239848620278e-02 2.16172e-11 9.42597e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -2.543923679972514e+00 -2.543923680066617e+00 9.41029e-11 2.27509e-10 2 1.858194574765046e+00 1.858194574730700e+00 3.43459e-11 3.55781e-10 3 -9.216891695746245e-02 -9.216891687265090e-02 8.48115e-11 1.31006e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 6.913840195869573e-01 6.913840195867667e-01 1.90625e-13 7.81311e-10 2 -4.561557430015639e-01 -4.561557431001756e-01 9.86117e-11 1.63745e-09 3 -1.362265475283352e-01 -1.362265475696930e-01 4.13578e-11 1.23877e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 1.057524199710521e+00 1.057524199642239e+00 6.82825e-11 1.85206e-10 2 -2.225612708966519e-01 -2.225612708889528e-01 7.69906e-12 7.97293e-10 3 -7.757952004808238e-01 -7.757952003986179e-01 8.22059e-11 1.93796e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 2.440516945703000e+00 2.440516945669739e+00 3.32614e-11 8.38649e-10 2 -5.909678326695190e+00 -5.909678326787314e+00 9.21236e-11 2.62877e-09 * 3 2.071146489972131e+00 2.071146489997791e+00 2.56595e-11 9.18674e-11 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.858568485874357e-03 -5.858568478290658e-03 7.58370e-12 4.44290e-10 2 -5.676839220139530e-02 -5.676839214145334e-02 5.99420e-11 3.83870e-10 3 1.214247788383014e+00 1.214247788395105e+00 1.20914e-11 1.73187e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 4.674924039105422e+00 4.674924038994894e+00 1.10528e-10 6.73408e-10 2 4.684371938231448e+00 4.684371938166648e+00 6.47997e-11 7.13284e-10 3 -1.127632343368389e+00 -1.127632343353915e+00 1.44742e-11 2.01839e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 -4.901815130850697e-01 -4.901815130493551e-01 3.57147e-11 2.50686e-09 * 2 1.625095838925527e+00 1.625095838946799e+00 2.12719e-11 6.78394e-10 3 2.574212267634258e+00 2.574212267517744e+00 1.16514e-10 2.84161e-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 = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 1.29446e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.34590e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.34590e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.