!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_000 Supported species : Cr Fe random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cr | a0 = 3.67446231842 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 2.293436726796536e-02 2.293436725272272e-02 1.52426e-11 1.97025e-10 2 -1.541116407333723e-01 -1.541116407357303e-01 2.35800e-12 7.46101e-10 3 -4.117810917446949e-01 -4.117810917394997e-01 5.19518e-12 7.03101e-11 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -5.147114841498329e-01 -5.147114841126170e-01 3.72159e-11 4.42333e-10 2 8.781511480263968e-01 8.781511480554154e-01 2.90186e-11 1.75478e-10 3 8.698055221467006e-01 8.698055221353993e-01 1.13013e-11 1.96695e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 7.419368618386777e-01 7.419368618223454e-01 1.63323e-11 1.76284e-10 2 6.383383232928060e-01 6.383383233055836e-01 1.27776e-11 1.36847e-10 3 8.165901881136711e-01 8.165901881488392e-01 3.51681e-11 6.18275e-11 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.001719488886849e+00 1.001719488932681e+00 4.58329e-11 8.46196e-11 2 3.563733516986210e-01 3.563733516837994e-01 1.48216e-11 5.91389e-10 3 7.095948814680488e-01 7.095948814466473e-01 2.14015e-11 2.84138e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 5.157521479493778e-01 5.157521479290279e-01 2.03499e-11 1.56122e-10 2 -1.550589458040885e-02 -1.550589460829036e-02 2.78815e-11 6.76208e-10 3 1.685862744062669e-01 1.685862743647353e-01 4.15317e-11 3.13599e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -7.494544899894683e-01 -7.494544900032909e-01 1.38226e-11 7.24355e-10 2 7.289355776637286e-01 7.289355775974053e-01 6.63233e-11 8.86000e-11 3 7.160018367634353e-01 7.160018367676891e-01 4.25382e-12 3.92394e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 5.565388719270903e-01 5.565388719269349e-01 1.55431e-13 4.63539e-11 2 -1.348991923382261e+00 -1.348991923392814e+00 1.05533e-11 2.56877e-09 * 3 -1.547577898642616e+00 -1.547577898700657e+00 5.80407e-11 9.46383e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -1.291471826134030e+00 -1.291471826068068e+00 6.59626e-11 3.72729e-10 2 -1.331768620104822e+00 -1.331768620069340e+00 3.54816e-11 4.47992e-10 3 -1.192286676633068e+00 -1.192286676709888e+00 7.68205e-11 4.29767e-10 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -3.925476846328237e-01 -3.925476846210703e-01 1.17534e-11 4.30745e-10 2 -1.236139569698810e+00 -1.236139569738460e+00 3.96501e-11 1.76236e-10 3 -1.237424635068195e+00 -1.237424635105228e+00 3.70328e-11 1.68933e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -3.694551478489950e-01 -3.694551478392436e-01 9.75137e-12 1.36919e-10 2 7.426390227475899e-01 7.426390227369394e-01 1.06505e-11 1.99737e-10 3 -9.647755513798147e-01 -9.647755514045259e-01 2.47111e-11 2.65795e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 6.460662105166948e-02 6.460662104767320e-02 3.99628e-12 1.38832e-10 2 -1.109264131654653e+00 -1.109264131619433e+00 3.52200e-11 4.01952e-10 3 1.852638826488420e+00 1.852638826500037e+00 1.16169e-11 1.10621e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 3.055271067102108e-01 3.055271067529920e-01 4.27812e-11 2.28242e-10 2 9.665320245477516e-01 9.665320245206772e-01 2.70743e-11 2.84586e-10 3 1.111961428927194e+00 1.111961428898917e+00 2.82769e-11 2.20153e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -9.302091214056074e-01 -9.302091214133869e-01 7.77944e-12 3.25077e-10 2 -1.993136304891169e+00 -1.993136304869854e+00 2.13143e-11 1.31327e-10 3 -2.096327618463168e+00 -2.096327618456702e+00 6.46638e-12 2.51543e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 4.751926409504857e-01 4.751926409654665e-01 1.49808e-11 5.61679e-10 2 1.147091532673326e+00 1.147091532589111e+00 8.42151e-11 4.61737e-10 3 -2.337413193483344e-01 -2.337413193397266e-01 8.60781e-12 3.28914e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.099624636792794e+00 2.099624636777420e+00 1.53744e-11 1.15590e-09 2 -1.144242218876013e+00 -1.144242218884569e+00 8.55649e-12 9.66662e-11 3 8.153837787722615e-01 8.153837787800663e-01 7.80476e-12 1.95010e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 7.816923409842075e-01 7.816923409482883e-01 3.59192e-11 2.41143e-10 2 1.445607772153975e+00 1.445607772180259e+00 2.62843e-11 8.41385e-11 3 1.038694133398861e+00 1.038694133417067e+00 1.82068e-11 1.46628e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 5.380390153482018e-01 5.380390153406716e-01 7.53020e-12 1.43241e-10 2 5.233075042828497e-01 5.233075042972969e-01 1.44472e-11 1.86360e-10 3 -4.744782842876769e-01 -4.744782843650637e-01 7.73869e-11 9.67120e-11 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -1.203234505230446e+00 -1.203234505144128e+00 8.63174e-11 4.80944e-10 2 6.596191887011497e-01 6.596191885584708e-01 1.42679e-10 1.12288e-09 3 1.554874995917389e+00 1.554874995907330e+00 1.00593e-11 1.45818e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 4.347145027736674e-01 4.347145027390986e-01 3.45687e-11 2.05939e-10 2 4.183698084866728e-01 4.183698084750183e-01 1.16545e-11 6.37371e-11 3 -7.776007275080787e-01 -7.776007274977611e-01 1.03176e-11 5.33242e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 8.878753176432056e-01 8.878753176258742e-01 1.73314e-11 3.01081e-10 2 9.317647572833998e-01 9.317647572265262e-01 5.68736e-11 4.29076e-10 3 -9.811809986382473e-01 -9.811809986390908e-01 8.43547e-13 1.26870e-10 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.478534570464718e+00 -1.478534570616060e+00 1.51342e-10 1.20658e-09 2 2.258656134785457e-01 2.258656134675138e-01 1.10319e-11 2.31133e-10 3 3.879227969702178e-01 3.879227969010298e-01 6.91880e-11 2.23581e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -3.920556774803371e-01 -3.920556774880685e-01 7.73143e-12 2.37866e-10 2 2.136480251442447e+00 2.136480251506625e+00 6.41789e-11 4.11644e-11 3 2.054128448628754e+00 2.054128448663633e+00 3.48797e-11 1.58791e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -3.588711038885566e-01 -3.588711038894118e-01 8.55149e-13 3.57763e-09 * 2 3.531031946679425e-01 3.531031946962419e-01 2.82993e-11 4.46710e-10 3 -2.503700035703503e-01 -2.503700035846563e-01 1.43060e-11 1.34069e-08 * ----------------------------------------------------------------------------------------------------- 24 Cr 1 3.191365888610080e-01 3.191365888749430e-01 1.39350e-11 1.91501e-10 2 4.499602310277893e-01 4.499602310330300e-01 5.24075e-12 7.18253e-11 3 -1.384099668891617e+00 -1.384099668874866e+00 1.67510e-11 2.67220e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.572542148771114e-01 -1.572542148948074e-01 1.76960e-11 1.05463e-10 2 -1.724389644103235e+00 -1.724389644066106e+00 3.71294e-11 3.74569e-10 3 -4.397971998795080e-01 -4.397971998851054e-01 5.59741e-12 1.08004e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -9.117587741665192e-01 -9.117587741844524e-01 1.79332e-11 5.25915e-11 2 8.633681734423927e-01 8.633681734639224e-01 2.15297e-11 1.58926e-09 * 3 -1.840055529931499e+00 -1.840055529970769e+00 3.92701e-11 1.76531e-10 ----------------------------------------------------------------------------------------------------- 27 Cr 1 8.951031440823060e-01 8.951031440721425e-01 1.01634e-11 6.60102e-11 2 -3.086643788089573e+00 -3.086643788090470e+00 8.97504e-13 7.29888e-10 3 3.802547898204711e-01 3.802547898038671e-01 1.66040e-11 5.76381e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -8.844105540837393e-01 -8.844105540948850e-01 1.11458e-11 1.01190e-10 2 1.185129969430243e+00 1.185129969415864e+00 1.43789e-11 1.09405e-10 3 3.920281953621251e-01 3.920281953657381e-01 3.61300e-12 8.90477e-11 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -4.309059273870148e-01 -4.309059273706375e-01 1.63772e-11 2.37180e-10 2 -1.290251370481381e+00 -1.290251370485059e+00 3.67728e-12 2.63174e-10 3 7.259033253303148e-01 7.259033252373019e-01 9.30128e-11 5.91095e-10 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -5.780946051411081e-01 -5.780946051019423e-01 3.91658e-11 7.99506e-10 2 9.788197302893951e-02 9.788197297734506e-02 5.15945e-11 1.71124e-10 3 1.137385919958654e-01 1.137385920478332e-01 5.19679e-11 4.61617e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 2.788044833132512e-01 2.788044834357837e-01 1.22533e-10 1.74926e-10 2 -9.707693987836750e-01 -9.707693988177579e-01 3.40830e-11 8.23410e-11 3 -4.156209936740266e-01 -4.156209935491887e-01 1.24838e-10 1.30202e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 7.237715504993405e-01 7.237715504706087e-01 2.87318e-11 1.94652e-10 2 6.566950873028075e-01 6.566950872889818e-01 1.38256e-11 3.14775e-10 3 5.390101831508978e-01 5.390101831356144e-01 1.52833e-11 1.73091e-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 dicontinuities. Maximum error obtained for particle = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 1.79812e-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 = 3.65836524963 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 2.985937627513587e-01 2.985937628011893e-01 4.98305e-11 1.31044e-10 2 -7.704114501099228e-02 -7.704114494953952e-02 6.14528e-11 1.34165e-10 3 5.119636735707628e-02 5.119636736099751e-02 3.92122e-12 2.02937e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.615530975664717e+00 -1.615530975702198e+00 3.74816e-11 4.23346e-10 2 8.838663625226269e-02 8.838663625591515e-02 3.65247e-12 4.67259e-10 3 4.092219986470272e-01 4.092219986072704e-01 3.97568e-11 2.62960e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.500842546451915e-01 -6.500842546571095e-01 1.19180e-11 1.43138e-10 2 4.675477571961162e-01 4.675477571895015e-01 6.61476e-12 4.79409e-11 3 -1.045832274960364e-01 -1.045832275247943e-01 2.87578e-11 7.56329e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 9.050070520053115e-01 9.050070520732473e-01 6.79358e-11 1.60789e-10 2 2.676744059782443e-01 2.676744059417550e-01 3.64893e-11 6.68432e-11 3 5.728077140772032e-01 5.728077140124761e-01 6.47271e-11 2.89963e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.376065165322304e-01 2.376065165038930e-01 2.83374e-11 2.93352e-10 2 3.395658331748965e-01 3.395658331779192e-01 3.02264e-12 4.12646e-10 3 6.877569223702056e-01 6.877569223635707e-01 6.63491e-12 3.32988e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.714410552812895e-01 -1.714410552866079e-01 5.31836e-12 1.90073e-11 2 3.881603818688580e-01 3.881603818466300e-01 2.22280e-11 2.03886e-10 3 -9.128164174261874e-01 -9.128164174287576e-01 2.57028e-12 1.03084e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.937652504628832e-01 -4.937652504629410e-01 5.77871e-14 3.78587e-10 2 -3.518590914625024e-01 -3.518590913769911e-01 8.55113e-11 4.11564e-10 3 9.879795400372954e-01 9.879795400315097e-01 5.78571e-12 1.95786e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -7.157976020426429e-01 -7.157976020189346e-01 2.37083e-11 7.69994e-10 2 1.313343087003756e+00 1.313343087013354e+00 9.59788e-12 2.06265e-10 3 -2.279363698691118e+00 -2.279363698828341e+00 1.37223e-10 1.29006e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.917586565952990e-01 8.917586566349262e-01 3.96272e-11 3.14995e-10 2 -2.097293444957518e-01 -2.097293445273775e-01 3.16257e-11 1.80671e-10 3 5.666389480316113e-01 5.666389480706059e-01 3.89946e-11 5.64523e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 6.107045118583180e-01 6.107045118928908e-01 3.45728e-11 5.70245e-11 2 -7.904705272531395e-01 -7.904705272510355e-01 2.10398e-12 2.71649e-11 3 6.448120809261872e-01 6.448120809256596e-01 5.27689e-13 3.09692e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.384967558079810e-01 2.384967558070956e-01 8.85403e-13 6.40649e-10 2 3.724784520806166e-01 3.724784521015977e-01 2.09811e-11 6.00145e-10 3 5.523597372387714e-01 5.523597372501783e-01 1.14069e-11 1.00772e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.801621826838451e-01 1.801621826199582e-01 6.38870e-11 1.93351e-10 2 -6.100530067564781e-01 -6.100530067800599e-01 2.35818e-11 1.29731e-10 3 4.319953515125385e-01 4.319953514996230e-01 1.29155e-11 4.34484e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.322804878986762e-02 -2.322804895652883e-02 1.66661e-10 1.31777e-09 * 2 1.345098607829388e+00 1.345098607931648e+00 1.02260e-10 2.26918e-10 3 -6.911569114844627e-01 -6.911569114859976e-01 1.53488e-12 2.11860e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -6.992141563103830e-01 -6.992141563242605e-01 1.38776e-11 1.05516e-09 2 -1.078013520605122e+00 -1.078013520595866e+00 9.25593e-12 5.99611e-11 3 7.761032347067935e-01 7.761032347104372e-01 3.64364e-12 2.18859e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.504417554943200e+00 1.504417554944439e+00 1.23923e-12 3.95083e-10 2 8.946502374343039e-01 8.946502373984334e-01 3.58705e-11 9.79586e-11 3 6.592117107637260e-01 6.592117107509450e-01 1.27810e-11 4.06949e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -7.782103331734942e-01 -7.782103331709234e-01 2.57083e-12 2.01342e-10 2 2.725706370653257e-01 2.725706370678753e-01 2.54963e-12 1.58453e-10 3 -6.974426100658825e-01 -6.974426100585130e-01 7.36944e-12 2.52697e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.028099786512657e-01 9.028099787114688e-01 6.02032e-11 1.78317e-10 2 8.495726366872797e-01 8.495726367014725e-01 1.41929e-11 1.95050e-10 3 1.261038064245054e-01 1.261038064862398e-01 6.17343e-11 8.60209e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.037261024162490e-01 -7.037261024081100e-01 8.13904e-12 5.95864e-10 2 -3.081665722315189e-01 -3.081665721441398e-01 8.73791e-11 8.43539e-11 3 -7.229766358083629e-01 -7.229766357914975e-01 1.68654e-11 9.99197e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.047630198686672e+00 -1.047630198665229e+00 2.14428e-11 6.99969e-10 2 -3.622243383061882e-01 -3.622243384795743e-01 1.73386e-10 4.78897e-10 3 -7.386567374771972e-01 -7.386567374618999e-01 1.52973e-11 2.31953e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 5.488805419198630e-01 5.488805419475039e-01 2.76409e-11 1.34706e-10 2 2.071657580342306e-01 2.071657581714487e-01 1.37218e-10 3.81148e-10 3 -8.071097472272407e-01 -8.071097471955816e-01 3.16591e-11 4.96248e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.287253758026363e-01 -3.287253758282649e-01 2.56286e-11 4.37877e-09 * 2 -3.066424791464826e+00 -3.066424791538688e+00 7.38627e-11 4.00072e-10 3 1.850896830413656e+00 1.850896830406128e+00 7.52842e-12 2.95071e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.669118679184905e+00 2.669118679021352e+00 1.63554e-10 7.08149e-10 2 -5.759386819683175e-01 -5.759386818776614e-01 9.06561e-11 3.83298e-10 3 -2.742951904914354e-01 -2.742951904993604e-01 7.92494e-12 3.24313e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -8.106751014036004e-01 -8.106751014070337e-01 3.43325e-12 1.45421e-10 2 6.998214984832348e-01 6.998214984991447e-01 1.59098e-11 1.50179e-10 3 -8.218674520411468e-01 -8.218674519978888e-01 4.32580e-11 1.16883e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.180647664502641e-01 7.180647665422921e-01 9.20281e-11 3.05772e-10 2 1.136071574721654e+00 1.136071574676148e+00 4.55056e-11 4.16371e-10 3 1.037246835891628e+00 1.037246835861294e+00 3.03340e-11 3.84872e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 1.129868473959773e+00 1.129868473972092e+00 1.23195e-11 4.95672e-10 2 -5.234812364073405e-01 -5.234812364141102e-01 6.76970e-12 6.34555e-10 3 5.071544159387180e-01 5.071544159315957e-01 7.12230e-12 2.11941e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.119134898670529e+00 -1.119134898757723e+00 8.71943e-11 4.02193e-09 * 2 -4.569845076595154e-01 -4.569845077026883e-01 4.31730e-11 4.25625e-09 * 3 -2.586624537602911e+00 -2.586624537599653e+00 3.25739e-12 1.03902e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.946682508336945e+00 -1.946682508353496e+00 1.65510e-11 4.28217e-11 2 -1.319675095278787e+00 -1.319675095123242e+00 1.55545e-10 4.50095e-10 3 -3.541636198028049e-01 -3.541636197563177e-01 4.64872e-11 9.66974e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.775984758921463e-01 2.775984758612624e-01 3.08839e-11 1.49949e-10 2 -5.921990682338003e-01 -5.921990682416965e-01 7.89624e-12 2.75570e-11 3 -1.358884734580216e-02 -1.358884735616060e-02 1.03584e-11 8.51899e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.445352541022159e+00 -1.445352541168508e+00 1.46350e-10 1.52196e-09 * 2 1.399825972055555e+00 1.399825972071400e+00 1.58444e-11 3.51673e-10 3 5.422660101254635e-01 5.422660101303418e-01 4.87832e-12 5.20533e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.714982659833007e-01 -7.714982660219561e-01 3.86554e-11 9.04076e-10 2 -7.847326040809923e-01 -7.847326041053555e-01 2.43632e-11 1.06464e-10 3 2.150422374528600e-01 2.150422374576548e-01 4.79486e-12 2.98087e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.438363177106696e-01 -6.438363177118667e-01 1.19704e-12 8.18491e-11 2 2.395540277696468e-01 2.395540277822461e-01 1.25993e-11 1.52926e-10 3 -3.021530995030005e-01 -3.021530995426151e-01 3.96146e-11 2.16491e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.851445077167469e+00 2.851445077119175e+00 4.82943e-11 1.27829e-10 2 8.255060275799011e-01 8.255060276266962e-01 4.67951e-11 3.15649e-10 3 6.880049905483205e-01 6.880049904560012e-01 9.23194e-11 3.22538e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 7.97662e-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 | a0 = 3.5420465736 | (Configuration in file "config-CrFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 -1.250217894230958e+00 -1.250217894249652e+00 1.86946e-11 5.98264e-10 2 -8.652667889116273e-01 -8.652667888610220e-01 5.06053e-11 1.44819e-10 3 -1.874176623423778e-01 -1.874176621738353e-01 1.68542e-10 2.80881e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 7.060670990101001e-02 7.060670988773654e-02 1.32735e-11 1.34338e-10 2 1.912533954805628e+00 1.912533954782154e+00 2.34739e-11 2.71096e-10 3 -2.327195964235287e-01 -2.327195964025271e-01 2.10016e-11 3.82795e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 2.739337290195357e-01 2.739337290531711e-01 3.36354e-11 3.47328e-10 2 -6.826042743492279e-01 -6.826042743516413e-01 2.41340e-12 9.22096e-10 3 2.338958126751095e+00 2.338958126726709e+00 2.43863e-11 2.10656e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.084381944656322e+00 -1.084381944633442e+00 2.28801e-11 5.58691e-10 2 5.728594777460541e-01 5.728594777977223e-01 5.16682e-11 2.33378e-09 3 -5.308438720628101e-01 -5.308438721288139e-01 6.60038e-11 1.65922e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 9.223422018672202e-01 9.223422018707979e-01 3.57769e-12 4.27341e-10 2 -1.887569514289125e-01 -1.887569514671523e-01 3.82398e-11 2.38660e-10 3 -9.934120034877517e-01 -9.934120033096974e-01 1.78054e-10 1.32544e-09 ----------------------------------------------------------------------------------------------------- 6 Cr 1 8.963834734024095e-01 8.963834734469224e-01 4.45128e-11 2.90402e-10 2 1.528278872494935e-01 1.528278873953812e-01 1.45888e-10 1.01975e-10 3 -7.064449986305058e-01 -7.064449985810988e-01 4.94070e-11 5.26202e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.491213604364989e+00 1.491213604383993e+00 1.90035e-11 2.25048e-10 2 -1.798115775431554e+00 -1.798115775403573e+00 2.79816e-11 5.28632e-10 3 8.751213313452875e-01 8.751213318555984e-01 5.10311e-10 2.18160e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.839746716387169e+00 -2.839746717048839e+00 6.61670e-10 1.54891e-10 2 1.297532819540285e+00 1.297532819281231e+00 2.59054e-10 1.41032e-09 3 9.357432609923760e-01 9.357432608206854e-01 1.71691e-10 1.93611e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 2.375213230678837e-01 2.375213227124603e-01 3.55423e-10 9.58458e-09 * 2 -1.074226732176730e+00 -1.074226730922504e+00 1.25423e-09 5.15514e-09 * 3 -5.455019243569542e-01 -5.455019243505532e-01 6.40099e-12 9.92537e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 1.938223623093672e+00 1.938223623284612e+00 1.90939e-10 7.31049e-09 * 2 -2.457026996450745e-01 -2.457026991419431e-01 5.03131e-10 2.49605e-09 3 -3.326287086012840e-01 -3.326287086940915e-01 9.28075e-11 3.08401e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -9.599967733878517e-01 -9.599967727773997e-01 6.10452e-10 9.79387e-10 2 -3.255283263990530e+00 -3.255283263824359e+00 1.66171e-10 5.24354e-10 3 -3.690715447659883e+00 -3.690715447365464e+00 2.94419e-10 5.78062e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -9.181162688064524e-01 -9.181162689312090e-01 1.24757e-10 3.05149e-09 2 9.901209212385951e-01 9.901209210243006e-01 2.14294e-10 1.74792e-09 3 8.175376338255809e-01 8.175376338281269e-01 2.54607e-12 6.46744e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.225966713348966e+00 -1.225966713348751e+00 2.14495e-13 9.76132e-10 2 8.456689213544160e-01 8.456689213252186e-01 2.91973e-11 1.13576e-09 3 3.197735160717299e-01 3.197735160664112e-01 5.31863e-12 6.66384e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -3.794652667958560e-01 -3.794652667939184e-01 1.93762e-12 1.03615e-10 2 -2.265324205864278e-01 -2.265324205777463e-01 8.68147e-12 2.74932e-10 3 6.473168303001037e-01 6.473168303082014e-01 8.09774e-12 2.18863e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.352914787044764e-01 2.352914793479960e-01 6.43520e-10 1.08427e-09 2 1.560250525365386e+00 1.560250525398866e+00 3.34799e-11 1.69617e-09 3 -1.090038250426648e+00 -1.090038250567678e+00 1.41030e-10 1.11081e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.839581059392220e+00 2.839581059227596e+00 1.64624e-10 5.31863e-10 2 1.562875145591836e+00 1.562875145705034e+00 1.13198e-10 4.07956e-09 3 -1.199616300357752e+00 -1.199616300251075e+00 1.06677e-10 1.70852e-09 ----------------------------------------------------------------------------------------------------- 17 Cr 1 7.982473754092899e-01 7.982473753798462e-01 2.94437e-11 3.80988e-10 2 3.600551258815048e-01 3.600551258789353e-01 2.56950e-12 4.14244e-11 3 -7.294135005558391e-02 -7.294135005657575e-02 9.91832e-13 7.35647e-11 ----------------------------------------------------------------------------------------------------- 18 Cr 1 1.510194047727494e+00 1.510194047622621e+00 1.04873e-10 4.84393e-10 2 -2.244584419376248e+00 -2.244584419367129e+00 9.11893e-12 9.75766e-10 3 2.483828239296805e+00 2.483828239634659e+00 3.37854e-10 9.09979e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 4.186340267997333e-01 4.186340267150215e-01 8.47118e-11 1.40402e-10 2 7.796502649355543e-01 7.796502649147596e-01 2.07947e-11 7.14942e-10 3 -1.051176530347026e+00 -1.051176530288661e+00 5.83649e-11 1.66229e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 3.814561007929039e-01 3.814561008150684e-01 2.21645e-11 1.75641e-10 2 6.713674996971335e-01 6.713674997760340e-01 7.89006e-11 2.60950e-10 3 -6.674225867582303e-01 -6.674225867703641e-01 1.21338e-11 3.76854e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -4.148933256978519e+00 -4.148933256670744e+00 3.07775e-10 3.93131e-10 2 4.882462934249700e-01 4.882462934760741e-01 5.11041e-11 4.75790e-09 3 -3.969386470487031e+00 -3.969386470684059e+00 1.97028e-10 4.21022e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.425823562085488e+00 1.425823562146596e+00 6.11080e-11 2.09951e-09 2 -3.302735098523361e+00 -3.302735098848866e+00 3.25505e-10 2.54264e-09 3 -1.238734202436583e+00 -1.238734201898263e+00 5.38320e-10 1.44985e-09 ----------------------------------------------------------------------------------------------------- 23 Cr 1 3.487252705693364e+00 3.487252705637956e+00 5.54081e-11 5.85247e-10 2 -3.272276386914070e-01 -3.272276387094082e-01 1.80012e-11 4.62090e-11 3 3.241669626455427e+00 3.241669626513890e+00 5.84630e-11 5.95525e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -1.386352018433779e+00 -1.386352018423317e+00 1.04612e-11 1.12975e-10 2 -7.760331515111403e-01 -7.760331515064192e-01 4.72111e-12 8.01372e-10 3 6.956576356001249e-01 6.956576354864825e-01 1.13642e-10 1.42702e-09 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -9.383854732137603e-01 -9.383854731626733e-01 5.10870e-11 5.00289e-10 2 -6.602367098985171e-01 -6.602367099599851e-01 6.14679e-11 3.56079e-09 3 9.153904350813655e-01 9.153904350998245e-01 1.84590e-11 9.38806e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -6.461811844803054e-01 -6.461811844016609e-01 7.86444e-11 9.48361e-10 2 2.238089925567227e+00 2.238089925653562e+00 8.63349e-11 3.60580e-09 3 3.032501594523777e+00 3.032501594531034e+00 7.25731e-12 3.19713e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -9.580947247784766e-01 -9.580947245772375e-01 2.01239e-10 8.54355e-10 2 -4.811503634404395e-01 -4.811503630159888e-01 4.24451e-10 8.90656e-10 3 -4.046454621199145e-01 -4.046454622794053e-01 1.59491e-10 8.53294e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 4.605744844573670e-01 4.605744842956239e-01 1.61743e-10 6.23319e-10 2 -2.827390939526274e-01 -2.827390939491708e-01 3.45657e-12 3.30502e-10 3 -3.693436908124806e-01 -3.693436908215907e-01 9.11016e-12 6.11751e-11 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -1.408151764517214e+00 -1.408151763856771e+00 6.60443e-10 3.75393e-09 2 6.786617357994380e-01 6.786617356671404e-01 1.32298e-10 1.44618e-09 3 -8.462690248169435e-01 -8.462690245214345e-01 2.95509e-10 6.93812e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.196868523036662e-01 -6.196868523865895e-01 8.29233e-11 3.37972e-10 2 -3.391055874897774e-01 -3.391055875465498e-01 5.67724e-11 2.65783e-10 3 -4.181556246014501e-01 -4.181556246012528e-01 1.97287e-13 9.56960e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.470464446676821e+00 1.470464446750667e+00 7.38465e-11 2.59113e-09 2 1.759740706867039e+00 1.759740706699022e+00 1.68016e-10 3.49794e-10 3 2.344389352389281e+00 2.344389352371096e+00 1.81846e-11 1.40629e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -9.406710013658227e-02 -9.406710011439272e-02 2.21896e-11 1.24226e-09 2 8.798197643390392e-01 8.798197641835773e-01 1.55462e-10 9.95079e-10 3 -1.004738758482176e-01 -1.004738759409558e-01 9.27383e-11 1.80475e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 2.73499e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.73499e-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 2.73499e-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.