!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 Supported species : Cr Fe W random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cr | a0 = 3.67446231842 | (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. MONOATOMIC STRUCTURE -- Species = W | a0 = 3.9270067215 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -1.593841805072964e+00 -1.593841805030548e+00 4.24163e-11 1.16211e-10 2 -1.337188172858248e-01 -1.337188173464887e-01 6.06639e-11 8.20844e-11 3 6.263771242833062e-02 6.263771244169752e-02 1.33669e-11 2.53550e-11 ----------------------------------------------------------------------------------------------------- 2 W 1 -5.875177605636941e+00 -5.875177605605486e+00 3.14557e-11 2.19881e-10 2 1.849647034588732e+01 1.849647034589557e+01 8.25651e-12 5.50795e-10 3 -1.372215668524872e+01 -1.372215668536441e+01 1.15687e-10 1.17138e-09 ----------------------------------------------------------------------------------------------------- 3 W 1 -8.726278554813705e+00 -8.726278554808221e+00 5.48361e-12 4.29127e-10 2 -1.395024197886006e+01 -1.395024197881881e+01 4.12523e-11 1.68045e-09 3 1.518570761776760e+01 1.518570761790630e+01 1.38696e-10 5.74168e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 1.386712563192005e+00 1.386712563096949e+00 9.50553e-11 5.96045e-10 2 4.641243649969120e+00 4.641243650140447e+00 1.71328e-10 2.40355e-10 3 -5.428032259473101e+00 -5.428032259530045e+00 5.69447e-11 5.47947e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 8.246305177662379e+00 8.246305177780533e+00 1.18154e-10 1.51766e-09 2 -7.179669850895751e+00 -7.179669850752382e+00 1.43369e-10 5.09950e-10 3 -4.958791368716398e+00 -4.958791368759647e+00 4.32481e-11 6.50232e-09 * ----------------------------------------------------------------------------------------------------- 6 W 1 5.405509417138831e+00 5.405509417187417e+00 4.85851e-11 1.03600e-09 2 -5.250609826372155e+00 -5.250609826371056e+00 1.09956e-12 7.63095e-10 3 -9.634155490544707e-02 -9.634155479971755e-02 1.05730e-10 3.92323e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 1.405752505268091e+00 1.405752505275342e+00 7.25153e-12 5.14457e-10 2 -6.691897498328334e-01 -6.691897498523623e-01 1.95289e-11 1.11605e-08 * 3 1.577939194714599e+00 1.577939194681973e+00 3.26259e-11 7.24143e-11 ----------------------------------------------------------------------------------------------------- 8 W 1 6.320805073093211e+00 6.320805073043427e+00 4.97833e-11 1.67600e-09 2 6.846393484932660e+00 6.846393484885557e+00 4.71037e-11 1.33170e-09 3 4.398171504021972e+00 4.398171503872448e+00 1.49524e-10 1.29120e-09 ----------------------------------------------------------------------------------------------------- 9 W 1 -1.056738756511634e+00 -1.056738756438727e+00 7.29066e-11 1.96234e-10 2 -4.223181492320635e+00 -4.223181492427574e+00 1.06938e-10 3.28495e-10 3 5.971863770879126e-01 5.971863770226397e-01 6.52729e-11 4.04705e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 6.203991830027610e+00 6.203991830002079e+00 2.55316e-11 1.02732e-09 2 4.344010801874746e+00 4.344010802096395e+00 2.21648e-10 1.61142e-10 3 -4.837745123977499e+00 -4.837745124053122e+00 7.56231e-11 9.18217e-11 ----------------------------------------------------------------------------------------------------- 11 W 1 -1.980949907784868e+00 -1.980949908045102e+00 2.60234e-10 9.31943e-09 * 2 -1.047043716425078e+01 -1.047043716408037e+01 1.70409e-10 8.90383e-10 3 -4.626969502614769e+00 -4.626969502486181e+00 1.28588e-10 4.29165e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -7.231406598654902e+00 -7.231406598657975e+00 3.07310e-12 3.25396e-10 2 3.273864145923097e-01 3.273864145913295e-01 9.80160e-13 2.12473e-10 3 2.082736088882919e+00 2.082736088921584e+00 3.86646e-11 3.48802e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 -8.371846922338742e+00 -8.371846922293473e+00 4.52687e-11 1.50555e-09 2 5.508252707736414e+00 5.508252707734310e+00 2.10409e-12 1.28798e-10 3 1.492070785964417e+00 1.492070786075492e+00 1.11075e-10 5.58923e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 1.060584574797342e+00 1.060584574526867e+00 2.70475e-10 9.06524e-09 * 2 2.031110295416505e+00 2.031110295386688e+00 2.98175e-11 3.45899e-10 3 -1.608585594562988e+00 -1.608585594550891e+00 1.20970e-11 3.60497e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 5.023751775098994e+00 5.023751775081833e+00 1.71605e-11 3.27353e-10 2 -1.014598629375566e+01 -1.014598629358447e+01 1.71182e-10 2.45218e-09 3 -6.082890518388564e+00 -6.082890518405719e+00 1.71552e-11 4.21812e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 -1.609421334945261e+01 -1.609421334964151e+01 1.88898e-10 1.36005e-09 2 6.072556751265677e+00 6.072556751275500e+00 9.82325e-12 1.03131e-09 3 -1.480380243656389e+01 -1.480380243671666e+01 1.52776e-10 1.72779e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 7.932825513468448e-01 7.932825512631065e-01 8.37382e-11 2.07934e-10 2 -5.884054712997169e+00 -5.884054712992390e+00 4.77840e-12 3.86660e-10 3 9.620567851487790e-01 9.620567852001334e-01 5.13544e-11 1.19294e-09 ----------------------------------------------------------------------------------------------------- 18 W 1 -1.594049276986212e+01 -1.594049276940875e+01 4.53364e-10 1.59917e-09 2 6.977305285753998e+00 6.977305285671286e+00 8.27116e-11 4.96636e-09 * 3 -2.174615860942923e+01 -2.174615861056951e+01 1.14027e-09 2.12237e-09 ----------------------------------------------------------------------------------------------------- 19 W 1 9.385767857972283e+00 9.385767857966020e+00 6.26343e-12 3.45148e-10 2 -1.642636471003222e+01 -1.642636470997698e+01 5.52376e-11 6.16573e-11 3 4.777982251478236e+00 4.777982251374542e+00 1.03694e-10 6.43449e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 -1.440424608243024e+01 -1.440424608163827e+01 7.91974e-10 7.20309e-10 2 1.235469747519510e+01 1.235469747505427e+01 1.40833e-10 1.30507e-09 3 5.839036816539468e+00 5.839036816491139e+00 4.83293e-11 1.39267e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 4.977005149750156e+00 4.977005149729431e+00 2.07248e-11 1.54948e-09 2 -6.582087049969141e+00 -6.582087049831554e+00 1.37588e-10 2.24880e-10 3 -4.362763814975877e+00 -4.362763814974612e+00 1.26477e-12 4.63857e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 -6.329350708938344e-01 -6.329350708905419e-01 3.29248e-12 5.30207e-10 2 -2.181204083007196e+00 -2.181204083092457e+00 8.52611e-11 1.50005e-09 3 1.677948133100948e+00 1.677948133048643e+00 5.23050e-11 4.34299e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -9.347256776762898e-01 -9.347256776755766e-01 7.13207e-13 6.38896e-10 2 1.288508927991931e+00 1.288508928015982e+00 2.40519e-11 3.36801e-10 3 -1.049081022170588e+00 -1.049081022220947e+00 5.03584e-11 3.10905e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 1.673252805750138e+01 1.673252805742172e+01 7.96589e-11 5.58888e-10 2 4.387459300898589e+00 4.387459300838414e+00 6.01750e-11 1.81452e-09 3 1.789311933298368e+01 1.789311933324213e+01 2.58449e-10 1.28840e-09 ----------------------------------------------------------------------------------------------------- 25 W 1 -2.755797029962860e+00 -2.755797030255944e+00 2.93084e-10 1.13117e-09 2 9.828045953220843e-01 9.828045953336311e-01 1.15468e-11 5.84506e-10 3 -5.328068113540534e+00 -5.328068113542751e+00 2.21689e-12 2.83497e-09 ----------------------------------------------------------------------------------------------------- 26 W 1 2.962373798009577e+00 2.962373798032992e+00 2.34146e-11 1.18057e-10 2 5.417616350100882e+00 5.417616349992613e+00 1.08269e-10 3.04223e-10 3 5.422477757119830e+00 5.422477757156084e+00 3.62546e-11 8.81943e-11 ----------------------------------------------------------------------------------------------------- 27 W 1 6.752042615625482e+00 6.752042615315319e+00 3.10163e-10 9.21982e-10 2 -3.156795821411990e+00 -3.156795819648598e+00 1.76339e-09 2.30247e-09 3 3.644382185446074e+00 3.644382185538191e+00 9.21165e-11 1.55117e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 -2.855879969055189e+00 -2.855879968989243e+00 6.59464e-11 6.85263e-10 2 3.698739110749703e+00 3.698739110717238e+00 3.24651e-11 8.03530e-10 3 8.317180884141895e-01 8.317180884981092e-01 8.39198e-11 2.08009e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 4.315806943226219e-01 4.315806943605217e-01 3.78998e-11 1.90237e-10 2 7.584662050968927e-01 7.584662051062832e-01 9.39049e-12 1.78488e-09 3 6.176797314161817e+00 6.176797314182507e+00 2.06901e-11 3.42350e-09 ----------------------------------------------------------------------------------------------------- 30 W 1 1.333192607210584e+01 1.333192607249505e+01 3.89202e-10 6.73914e-10 2 4.149832521240131e+00 4.149832521173725e+00 6.64055e-11 9.26856e-10 3 1.963822531812931e+01 1.963822531818828e+01 5.89679e-11 8.19629e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 -1.419755994849710e+00 -1.419755994828196e+00 2.15148e-11 2.38550e-10 2 -4.688435987160239e-01 -4.688435987724899e-01 5.64660e-11 4.06726e-10 3 -1.696480647626791e+00 -1.696480647898255e+00 2.71464e-10 1.95603e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 -5.456336179160424e-01 -5.456336178295036e-01 8.65388e-11 1.01611e-09 2 -1.560469074316625e+00 -1.560469074316257e+00 3.68594e-13 4.59025e-10 3 -1.912326011195685e+00 -1.912326011149843e+00 4.58416e-11 7.84304e-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 = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 1.09744e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cr Fe W | a0 = 3.70295953799 | (Configuration in file "config-CrFeW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 7.154824724743285e-01 7.154824722885514e-01 1.85777e-10 8.55495e-11 2 1.104080218017314e+00 1.104080218016882e+00 4.32099e-13 3.92091e-11 3 9.768217981553760e-01 9.768217980789949e-01 7.63810e-11 3.75382e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 5.148245359877202e-02 5.148245372399211e-02 1.25220e-10 2.23906e-09 2 8.092792175492336e-01 8.092792174785630e-01 7.06706e-11 1.92688e-10 3 4.351710634295535e-01 4.351710634921034e-01 6.25499e-11 7.78826e-09 * ----------------------------------------------------------------------------------------------------- 3 Cr 1 5.308939581233340e-01 5.308939581684288e-01 4.50948e-11 3.33387e-10 2 -1.009018652318915e+00 -1.009018652685784e+00 3.66869e-10 8.02252e-10 3 1.386469886575697e+00 1.386469886571030e+00 4.66693e-12 2.04382e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -2.156115090091919e+00 -2.156115090098881e+00 6.96154e-12 1.52498e-10 2 4.185126136904213e+00 4.185126136937883e+00 3.36700e-11 1.26282e-10 3 -5.156356814987450e+00 -5.156356815019944e+00 3.24940e-11 6.03870e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 7.498776490893468e-02 7.498776491421773e-02 5.28305e-12 2.78601e-10 2 1.331496801984290e-01 1.331496806686318e-01 4.70203e-10 3.37750e-10 3 -1.324806164552166e+00 -1.324806164673977e+00 1.21811e-10 4.91884e-09 * ----------------------------------------------------------------------------------------------------- 6 Fe 1 6.286093665770338e+00 6.286093665589041e+00 1.81297e-10 2.60112e-09 2 -9.206859812531901e+00 -9.206859812707698e+00 1.75797e-10 5.66562e-10 3 -2.738647987181133e+00 -2.738647986984000e+00 1.97133e-10 3.46370e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 1.523910395586950e+00 1.523910395607798e+00 2.08473e-11 3.77602e-10 2 -3.580778309290928e-01 -3.580778309291245e-01 3.16969e-14 2.01847e-10 3 1.101046238837363e+00 1.101046238958612e+00 1.21249e-10 2.67000e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -4.621440795268067e+00 -4.621440795264778e+00 3.28892e-12 7.32823e-09 * 2 -2.693642365371393e+00 -2.693642365574639e+00 2.03246e-10 1.78463e-09 3 -2.093767927069383e-01 -2.093767916123011e-01 1.09464e-09 3.33145e-09 * ----------------------------------------------------------------------------------------------------- 9 W 1 -1.886909265188926e+00 -1.886909265187668e+00 1.25722e-12 9.21478e-10 2 -3.732506642575630e+00 -3.732506642628082e+00 5.24514e-11 6.55401e-10 3 6.106884502422097e-01 6.106884502571752e-01 1.49655e-11 4.86234e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 3.430639663796579e+00 3.430639663824722e+00 2.81424e-11 6.74699e-10 2 2.376197715214335e+00 2.376197715186287e+00 2.80487e-11 1.89663e-09 3 4.397284129967217e-01 4.397284129736900e-01 2.30317e-11 6.49069e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -4.894733313504871e+00 -4.894733313511187e+00 6.31584e-12 2.76249e-10 2 -8.672477632283200e-01 -8.672477631947361e-01 3.35839e-11 1.39833e-09 3 -4.911045727655005e+00 -4.911045727543796e+00 1.11209e-10 2.71060e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -2.905142845155006e-01 -2.905142844988052e-01 1.66954e-11 5.58546e-10 2 -1.674313966101926e-01 -1.674313966859070e-01 7.57144e-11 3.70007e-10 3 -5.297898074826451e-01 -5.297898075071926e-01 2.45475e-11 3.81657e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.470474640114507e+01 -1.470474640267872e+01 1.53365e-09 1.03728e-08 * 2 9.198843888814395e+00 9.198843888918866e+00 1.04471e-10 2.00165e-09 3 -8.241300020780971e+00 -8.241300023096857e+00 2.31589e-09 9.09919e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 5.264696531342627e-01 5.264696535891027e-01 4.54840e-10 7.70928e-10 2 -1.482372339858982e-02 -1.482372344822133e-02 4.96315e-11 6.93502e-10 3 2.054001815219477e-01 2.054001814684893e-01 5.34584e-11 2.19010e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.044705302420943e+01 1.044705302342429e+01 7.85146e-10 2.23854e-09 2 2.393789100987153e+00 2.393789101026820e+00 3.96674e-11 1.91956e-10 3 9.018082340908316e+00 9.018082340140904e+00 7.67413e-10 6.43633e-09 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 -5.015315618855972e+00 -5.015315618849445e+00 6.52722e-12 6.12733e-10 2 1.173180630104368e+00 1.173180630425106e+00 3.20738e-10 4.93199e-11 3 -3.674025197960239e+00 -3.674025197922817e+00 3.74221e-11 6.10266e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 -4.601085686622157e+00 -4.601085686621148e+00 1.00897e-12 1.96857e-10 2 -8.649155923302432e+00 -8.649155923297457e+00 4.97558e-12 4.11747e-10 3 -4.715850099795499e+00 -4.715850099728030e+00 6.74687e-11 3.03226e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.817829729649943e+00 3.817829729442159e+00 2.07784e-10 3.47086e-10 2 2.904951750412825e+00 2.904951750184940e+00 2.27884e-10 6.81442e-10 3 8.024132522588198e-01 8.024132522013311e-01 5.74887e-11 1.00604e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 3.584354125354440e+00 3.584354125331767e+00 2.26734e-11 6.95945e-09 * 2 -2.165811026695395e-01 -2.165811026315303e-01 3.80092e-11 1.42989e-08 * 3 3.816799409499667e+00 3.816799409366487e+00 1.33181e-10 4.41324e-10 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -8.739674412756767e-01 -8.739674408633611e-01 4.12316e-10 6.21053e-10 2 4.208266848601074e+00 4.208266848742038e+00 1.40965e-10 1.12709e-09 3 4.008269487170184e+00 4.008269487191090e+00 2.09059e-11 4.10285e-09 * ----------------------------------------------------------------------------------------------------- 21 Cr 1 -5.380452060440591e-01 -5.380452062037506e-01 1.59691e-10 3.80298e-09 * 2 4.053636256765646e-01 4.053636256528236e-01 2.37410e-11 7.59743e-11 3 -1.676839430276654e+00 -1.676839430456545e+00 1.79891e-10 1.30524e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.288272659910939e-01 1.288272673376974e-01 1.34660e-09 5.32717e-09 * 2 -5.840225063353254e+00 -5.840225063457273e+00 1.04018e-10 5.66918e-10 3 -4.279312022215816e+00 -4.279312022690506e+00 4.74691e-10 4.25493e-09 * ----------------------------------------------------------------------------------------------------- 23 Fe 1 8.195808015205680e-01 8.195808017903548e-01 2.69787e-10 9.06884e-10 2 7.809189998983334e-01 7.809189998386650e-01 5.96684e-11 6.44174e-09 * 3 -6.292779845129398e-01 -6.292779845075451e-01 5.39468e-12 7.41261e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -6.802940544405527e-01 -6.802940545878161e-01 1.47263e-10 9.44326e-11 2 5.373845233654768e-01 5.373845232957257e-01 6.97511e-11 1.08463e-09 3 -3.743577912192222e-01 -3.743577911178753e-01 1.01347e-10 1.23145e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 -1.182230346634231e+01 -1.182230346636598e+01 2.36735e-11 4.77895e-10 2 -6.296510756068958e+00 -6.296510756072633e+00 3.67439e-12 4.12861e-10 3 -9.737156728741100e+00 -9.737156728813737e+00 7.26370e-11 1.68358e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 6.007045606812960e+00 6.007045606294277e+00 5.18683e-10 2.19039e-09 2 7.587061096639522e+00 7.587061096527460e+00 1.12061e-10 2.41991e-10 3 -1.772155379570922e+00 -1.772155379501309e+00 6.96123e-11 9.71703e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 9.040363503744903e+00 9.040363503742055e+00 2.84750e-12 2.37572e-10 2 -3.707869268708935e+00 -3.707869268674068e+00 3.48672e-11 5.10862e-11 3 1.039615635991244e+01 1.039615635989163e+01 2.08065e-11 9.60403e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -1.485956327201536e+00 -1.485956327180535e+00 2.10016e-11 7.69320e-11 2 1.542333291236643e+00 1.542333291233036e+00 3.60667e-12 3.00359e-10 3 1.208109056709358e+00 1.208109056756407e+00 4.70497e-11 2.83438e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 3.430786590677606e+00 3.430786590577688e+00 9.99183e-11 3.99683e-10 2 -4.667796318399550e-02 -4.667796324133030e-02 5.73348e-11 2.69918e-10 3 7.597740039243808e+00 7.597740039241064e+00 2.74447e-12 3.22952e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 3.981073485970485e+00 3.981073485994330e+00 2.38449e-11 2.68730e-10 2 -6.972757995476190e-01 -6.972757994766526e-01 7.09663e-11 4.27302e-10 3 1.930031470075991e+00 1.930031470043572e+00 3.24190e-11 2.79734e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 -6.143444865306626e-01 -6.143444865363575e-01 5.69489e-12 4.81022e-10 2 4.348470359454226e+00 4.348470359512007e+00 5.77804e-11 5.30624e-10 3 5.190546427335415e+00 5.190546427359293e+00 2.38778e-11 1.79842e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 -2.111027242976597e-01 -2.111027244163179e-01 1.18658e-10 3.10116e-10 2 -1.844930192753288e-01 -1.844930192938471e-01 1.85183e-11 2.73177e-09 3 8.468240747658425e-01 8.468240747968689e-01 3.10264e-11 1.32727e-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 = ----------------------- = 3.53138e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.53138e-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 3.53138e-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.