!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_002 Supported species : Co Cu 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 = Co | a0 = 3.5365657806396484 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 4.657149790500152e-01 4.657149790299790e-01 2.00361e-11 1.75799e-09 2 -7.756619053035341e-01 -7.756619053197052e-01 1.61712e-11 5.83256e-11 3 -6.796657383917131e-01 -6.796657383983078e-01 6.59472e-12 1.30589e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -2.118486178516703e+00 -2.118486178537082e+00 2.03797e-11 2.70167e-10 2 1.720280941825822e+00 1.720280941801039e+00 2.47824e-11 9.12925e-11 3 5.574085447307584e-01 5.574085447675126e-01 3.67542e-11 4.63956e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 3.154679962623876e-01 3.154679962373153e-01 2.50723e-11 6.62713e-11 2 1.247037603363614e-01 1.247037603407220e-01 4.36057e-12 8.36610e-11 3 -6.441012334682970e-01 -6.441012334864933e-01 1.81963e-11 2.05165e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.505469135900167e+00 1.505469135883936e+00 1.62310e-11 1.67322e-10 2 1.037207910405606e+00 1.037207910362896e+00 4.27101e-11 2.17005e-10 3 1.065104691725979e+00 1.065104691763601e+00 3.76221e-11 2.19141e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 1.201179535498900e+00 1.201179535548864e+00 4.99645e-11 1.79154e-10 2 -2.134245381862959e-01 -2.134245381952247e-01 8.92875e-12 6.55415e-11 3 9.764144946230876e-01 9.764144946208086e-01 2.27895e-12 1.69146e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -6.171175585061308e-01 -6.171175585054360e-01 6.94778e-13 4.96842e-09 * 2 -1.317679745652066e-02 -1.317679747936365e-02 2.28430e-11 1.38239e-10 3 5.452922611942320e-01 5.452922612604076e-01 6.61756e-11 1.97111e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.418356230264638e+00 1.418356230270996e+00 6.35780e-12 7.32621e-11 2 -1.939268807687967e+00 -1.939268807634596e+00 5.33713e-11 3.74756e-10 3 -2.698334848511175e+00 -2.698334848487293e+00 2.38818e-11 7.13714e-11 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.121892835289468e+00 -2.121892835325407e+00 3.59393e-11 9.71365e-11 2 -1.924637936961236e+00 -1.924637936960223e+00 1.01275e-12 1.58671e-10 3 -9.579822962410675e-01 -9.579822962543091e-01 1.32416e-11 3.11896e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 3.959488216077793e-01 3.959488216260003e-01 1.82210e-11 1.20596e-10 2 -1.370600241359806e+00 -1.370600241374724e+00 1.49185e-11 2.96951e-11 3 -1.041922656532062e-01 -1.041922656360372e-01 1.71689e-11 5.67746e-09 * ----------------------------------------------------------------------------------------------------- 10 Co 1 -7.667614608228118e-01 -7.667614608148854e-01 7.92644e-12 1.51867e-09 2 -7.391734032287746e-01 -7.391734033055520e-01 7.67775e-11 4.26470e-10 3 1.019148104736021e-01 1.019148105478015e-01 7.41995e-11 3.09647e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -8.283604415700709e-01 -8.283604415585714e-01 1.14996e-11 7.98502e-09 * 2 3.940886135883253e-01 3.940886135328064e-01 5.55188e-11 4.79148e-10 3 -5.390777735674223e-01 -5.390777735592885e-01 8.13372e-12 6.33834e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 4.104210190124165e-01 4.104210189883211e-01 2.40954e-11 3.30061e-10 2 1.088795002488830e+00 1.088795002475935e+00 1.28950e-11 6.52474e-11 3 7.787818191272516e-01 7.787818191005518e-01 2.66999e-11 3.04731e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.063367050991596e+00 -1.063367051020843e+00 2.92464e-11 5.12826e-10 2 -1.023248141154655e+00 -1.023248141154283e+00 3.71481e-13 9.81457e-11 3 -2.257181371204505e+00 -2.257181371207115e+00 2.61036e-12 6.98455e-11 ----------------------------------------------------------------------------------------------------- 14 Co 1 -4.591099254270653e-02 -4.591099255702786e-02 1.43213e-11 1.52585e-10 2 1.297138126783835e-02 1.297138123193746e-02 3.59009e-11 6.55653e-09 * 3 1.342759990811986e-01 1.342759990888548e-01 7.65613e-12 1.29910e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.594086438895959e+00 2.594086438878999e+00 1.69602e-11 3.12730e-10 2 9.369889207038690e-01 9.369889207149886e-01 1.11197e-11 5.87359e-10 3 8.996209196011838e-01 8.996209196306229e-01 2.94390e-11 2.61787e-11 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.296241597474391e+00 1.296241597495235e+00 2.08435e-11 7.40512e-11 2 1.455061605161721e+00 1.455061605160703e+00 1.01763e-12 1.03315e-09 3 8.014743526064010e-01 8.014743525290327e-01 7.73683e-11 9.12594e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 2.488417997012909e-01 2.488417997159517e-01 1.46608e-11 3.16065e-11 2 5.057130202938708e-01 5.057130202188179e-01 7.50529e-11 5.91618e-11 3 2.319112801645994e-01 2.319112801663506e-01 1.75127e-12 2.86950e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 8.636963844775363e-01 8.636963844072861e-01 7.02501e-11 3.52618e-10 2 -1.643146415745320e-01 -1.643146416443069e-01 6.97748e-11 6.35240e-10 3 3.031626729759981e-01 3.031626729010088e-01 7.49892e-11 1.20319e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 1.026878698114908e-01 1.026878699384947e-01 1.27004e-10 1.93377e-11 2 1.029235617608046e+00 1.029235617602474e+00 5.57265e-12 4.14834e-10 3 -2.729547022257334e-01 -2.729547021950198e-01 3.07136e-11 7.66556e-11 ----------------------------------------------------------------------------------------------------- 20 Co 1 6.132883419057173e-01 6.132883418197407e-01 8.59767e-11 1.34329e-10 2 -1.191029935604576e-01 -1.191029936224252e-01 6.19676e-11 1.66160e-09 3 -8.057682137301162e-01 -8.057682137835384e-01 5.34222e-11 4.16049e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.607686855944962e+00 -1.607686856019707e+00 7.47451e-11 2.84025e-09 2 4.107698820811106e-01 4.107698820873013e-01 6.19066e-12 1.38339e-10 3 1.369184722434595e+00 1.369184722418651e+00 1.59437e-11 4.99156e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -7.849402513031570e-01 -7.849402512405286e-01 6.26285e-11 1.47298e-09 2 1.411970196285006e+00 1.411970196367781e+00 8.27751e-11 5.37270e-10 3 2.244716434422104e+00 2.244716434478096e+00 5.59921e-11 1.72609e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.122414638704541e-01 -6.122414638374217e-01 3.30324e-11 1.41299e-10 2 3.492369963665656e-01 3.492369963977014e-01 3.11358e-11 8.81169e-10 3 -3.122947885923479e-01 -3.122947885650192e-01 2.73288e-11 4.72786e-09 * ----------------------------------------------------------------------------------------------------- 24 Co 1 5.631160270757744e-01 5.631160270286125e-01 4.71618e-11 2.61472e-10 2 -3.336732951514308e-01 -3.336732951781873e-01 2.67565e-11 3.01436e-11 3 -1.538219742928502e+00 -1.538219742913378e+00 1.51241e-11 2.56482e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 3.579458045192944e-01 3.579458044010871e-01 1.18207e-10 1.84838e-10 2 -4.979808681131079e-01 -4.979808681091546e-01 3.95334e-12 4.61995e-09 * 3 8.063495139993084e-01 8.063495139996959e-01 3.87468e-13 7.00518e-09 * ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.136717975177179e+00 -1.136717975170227e+00 6.95266e-12 3.02603e-09 2 5.013260543302365e-01 5.013260543566099e-01 2.63735e-11 1.69830e-10 3 -5.527969428694077e-01 -5.527969428532890e-01 1.61188e-11 5.74730e-09 * ----------------------------------------------------------------------------------------------------- 27 Co 1 7.492364832811005e-01 7.492364831989228e-01 8.21777e-11 1.95097e-08 * 2 -2.872279956190674e+00 -2.872279956209769e+00 1.90945e-11 3.15398e-10 3 -6.728066936937122e-02 -6.728066935015378e-02 1.92174e-11 1.18085e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.116831401927307e+00 -1.116831401909782e+00 1.75249e-11 4.20577e-10 2 1.248724380350128e+00 1.248724380360094e+00 9.96558e-12 2.34192e-10 3 -6.129642247077277e-01 -6.129642247065765e-01 1.15119e-12 2.39511e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.160825379239864e+00 -1.160825379320285e+00 8.04210e-11 4.11374e-10 2 2.243844678638587e-01 2.243844678768622e-01 1.30035e-11 1.52492e-10 3 9.934555068420015e-01 9.934555069221228e-01 8.01214e-11 3.55449e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -5.264337184117024e-01 -5.264337183965796e-01 1.51228e-11 3.26029e-10 2 2.914754957074007e-01 2.914754955839777e-01 1.23423e-10 3.70309e-10 3 -3.851190892294411e-01 -3.851190891952320e-01 3.42091e-11 3.88501e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 8.330646860498628e-01 8.330646860664888e-01 1.66259e-11 2.38384e-10 2 -1.316963653573389e+00 -1.316963653517336e+00 5.60525e-11 1.44622e-09 3 8.522716474335013e-01 8.522716475379811e-01 1.04480e-10 3.27926e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 5.728104133253917e-01 5.728104133354641e-01 1.00724e-11 1.05074e-09 2 5.605729328377840e-01 5.605729328231297e-01 1.46543e-11 1.06794e-09 3 -2.334057707457688e-01 -2.334057705929848e-01 1.52784e-10 1.25238e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 1.73358e-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 = Cu | a0 = 3.6133155822753906 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 4.670907943336555e-01 4.670907943351613e-01 1.50580e-12 2.41624e-10 2 6.291595875000555e-01 6.291595874808774e-01 1.91781e-11 7.01332e-11 3 8.684261080641015e-01 8.684261080640366e-01 6.48370e-14 4.14445e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.681707918068727e-01 -4.681707918286381e-01 2.17654e-11 4.56531e-11 2 1.880434642989702e+00 1.880434643012128e+00 2.24256e-11 5.26355e-11 3 -2.548396398563789e+00 -2.548396398571480e+00 7.69118e-12 8.81384e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -5.306074388298659e-01 -5.306074388345237e-01 4.65772e-12 1.04420e-10 2 -3.829713053993430e+00 -3.829713053992233e+00 1.19638e-12 3.90905e-09 * 3 -6.159606098243520e-01 -6.159606098224750e-01 1.87694e-12 1.09789e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 2.465511207944376e-01 2.465511207925370e-01 1.90062e-12 3.43869e-11 2 -2.241365013842672e+00 -2.241365013894942e+00 5.22697e-11 2.71587e-10 3 2.258628853387265e+00 2.258628853428008e+00 4.07434e-11 1.00173e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.079390253668190e-01 1.079390253956566e-01 2.88376e-11 2.59183e-09 * 2 4.903086867865454e-01 4.903086867966079e-01 1.00625e-11 8.43492e-11 3 8.880260676353869e-01 8.880260676195502e-01 1.58368e-11 8.89598e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.735877237480652e-01 -1.735877237494647e-01 1.39946e-12 1.86995e-09 * 2 -6.054960893997147e-01 -6.054960894031302e-01 3.41549e-12 9.53222e-11 3 5.652078500372945e-01 5.652078500476833e-01 1.03888e-11 4.25072e-09 * ----------------------------------------------------------------------------------------------------- 7 Cu 1 -5.541236248496830e-01 -5.541236248464315e-01 3.25151e-12 4.38553e-11 2 4.950180151125242e-01 4.950180151171162e-01 4.59194e-12 1.46163e-10 3 -8.210976139725759e-01 -8.210976139683315e-01 4.24438e-12 5.95923e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 2.439283066209176e+00 2.439283066208318e+00 8.57536e-13 1.83794e-10 2 1.111389447284451e+00 1.111389447263921e+00 2.05298e-11 2.45695e-10 3 -1.293632367148187e+00 -1.293632367107469e+00 4.07179e-11 2.70810e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.808528951436008e-02 3.808528953300419e-02 1.86441e-11 7.80752e-11 2 2.077223608059720e+00 2.077223608154559e+00 9.48388e-11 7.33817e-10 3 -1.841586932329348e+00 -1.841586932359135e+00 2.97871e-11 1.48830e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -4.716365553038329e-02 -4.716365551810901e-02 1.22743e-11 2.17976e-09 * 2 -6.421120759516237e-01 -6.421120759328889e-01 1.87348e-11 6.28808e-11 3 2.970350953335938e-01 2.970350953193744e-01 1.42194e-11 7.95425e-12 ----------------------------------------------------------------------------------------------------- 11 Cu 1 2.410039236683407e+00 2.410039236756495e+00 7.30878e-11 1.96057e-10 2 -8.290055087255224e-01 -8.290055087230875e-01 2.43483e-12 5.70909e-11 3 6.990747622167905e-01 6.990747622090898e-01 7.70073e-12 7.83625e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -3.097234700406680e-01 -3.097234700245264e-01 1.61415e-11 1.77009e-10 2 1.537524781919249e+00 1.537524781921848e+00 2.59925e-12 9.75560e-11 3 -1.081834837014879e+00 -1.081834836928101e+00 8.67777e-11 1.47087e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -3.075698431459362e-01 -3.075698431460869e-01 1.50713e-13 8.86781e-11 2 8.919573788955241e-01 8.919573789022378e-01 6.71374e-12 2.28215e-11 3 7.945211412408042e-01 7.945211412381775e-01 2.62668e-12 5.17129e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.557742544984199e-01 -5.557742545006887e-01 2.26885e-12 5.13183e-11 2 -1.033688953650147e+00 -1.033688953654936e+00 4.78928e-12 1.64644e-11 3 7.686811602904888e-01 7.686811602774155e-01 1.30733e-11 3.32455e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 5.253523701979117e-01 5.253523702147384e-01 1.68267e-11 4.41314e-12 2 -7.465541313614782e-01 -7.465541313860137e-01 2.45355e-11 2.52994e-09 * 3 -1.004996969081363e+00 -1.004996969106697e+00 2.53346e-11 1.90432e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -3.084714344363320e+00 -3.084714344378150e+00 1.48299e-11 6.39968e-10 2 1.304851851409778e+00 1.304851851462427e+00 5.26490e-11 1.47879e-10 3 -3.270110432252613e+00 -3.270110432306225e+00 5.36118e-11 7.75122e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 9.846946360151090e-02 9.846946359781472e-02 3.69618e-12 1.39594e-10 2 -5.091047348930888e-02 -5.091047347861916e-02 1.06897e-11 2.43754e-10 3 -3.970325532659630e-01 -3.970325532363592e-01 2.96038e-11 1.18004e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.221759916004352e+00 -2.221759916003487e+00 8.65086e-13 1.44760e-10 2 3.110258963576981e+00 3.110258963433207e+00 1.43774e-10 3.44946e-10 3 3.027303990408770e+00 3.027303990396661e+00 1.21099e-11 6.51404e-09 * ----------------------------------------------------------------------------------------------------- 19 Cu 1 -3.975840096069327e-01 -3.975840096301961e-01 2.32634e-11 5.05044e-11 2 -2.943015351597821e-01 -2.943015351653202e-01 5.53813e-12 1.78052e-10 3 -6.460906253916501e-01 -6.460906253794280e-01 1.22221e-11 6.90143e-09 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.371206867887067e-01 7.371206867584917e-01 3.02149e-11 9.98823e-11 2 8.253212190941644e-01 8.253212189497279e-01 1.44437e-10 8.21302e-11 3 6.696073908789303e-02 6.696073907656933e-02 1.13237e-11 1.05042e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 2.035608329058745e-01 2.035608328241463e-01 8.17282e-11 4.78805e-11 2 -1.459508070259499e+00 -1.459508070304526e+00 4.50273e-11 2.27071e-10 3 1.174013656443424e+00 1.174013656545571e+00 1.02147e-10 1.51215e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -6.121042663585514e-01 -6.121042663231779e-01 3.53735e-11 1.85435e-10 2 3.622471411601814e-01 3.622471411027635e-01 5.74179e-11 2.92207e-10 3 7.550086947867889e-01 7.550086948055517e-01 1.87628e-11 1.62157e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.001378064005591e-01 -4.001378063939920e-01 6.56708e-12 1.00318e-09 2 1.056816251037401e+00 1.056816251028483e+00 8.91798e-12 1.03124e-10 3 -7.202235752639859e-01 -7.202235752885343e-01 2.45484e-11 2.43024e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.577825758103224e-01 9.577825758132020e-01 2.87959e-12 9.64188e-11 2 3.516904095615055e-01 3.516904096092618e-01 4.77563e-11 4.70568e-09 * 3 -8.062144655137895e-01 -8.062144655311767e-01 1.73872e-11 6.01931e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.344562865738572e+00 -1.344562865733516e+00 5.05596e-12 4.30861e-10 2 -1.619114610786990e+00 -1.619114610788656e+00 1.66578e-12 1.77339e-10 3 1.537977412211113e-01 1.537977411794423e-01 4.16690e-11 1.94907e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -6.517468000081189e-01 -6.517467999264526e-01 8.16663e-11 4.96462e-10 2 2.263938499903829e+00 2.263938499933981e+00 3.01523e-11 2.31323e-10 3 -1.700861751248602e+00 -1.700861751211124e+00 3.74776e-11 4.68049e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 5.151700436302660e-01 5.151700437506124e-01 1.20346e-10 7.51656e-10 2 -1.644230167716222e+00 -1.644230167735075e+00 1.88531e-11 1.85733e-10 3 2.582029386627304e+00 2.582029386622622e+00 4.68203e-12 6.52980e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 6.689543624812115e-01 6.689543624702602e-01 1.09514e-11 2.27513e-09 * 2 -6.180372049556206e-01 -6.180372049518569e-01 3.76377e-12 1.50346e-09 3 -6.536628464772893e-01 -6.536628464723229e-01 4.96647e-12 2.16845e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -5.377671576718771e-01 -5.377671577288456e-01 5.69685e-11 1.76850e-10 2 -3.339663728222578e+00 -3.339663728301838e+00 7.92597e-11 9.14356e-10 3 4.243664987328186e-01 4.243664987680443e-01 3.52257e-11 5.32119e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 3.309922883864216e+00 3.309922883847186e+00 1.70299e-11 1.54538e-10 2 1.887689709091438e+00 1.887689709101247e+00 9.80926e-12 1.03549e-10 3 1.568565040791534e+00 1.568565040816538e+00 2.50038e-11 2.49768e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 9.905816382480860e-01 9.905816381222667e-01 1.25819e-10 2.11668e-10 2 -2.558452188097152e+00 -2.558452188115162e+00 1.80100e-11 2.04238e-10 3 3.365195784638436e-01 3.365195784362855e-01 2.75580e-11 3.90011e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -1.518805421827784e+00 -1.518805421822854e+00 4.93006e-12 1.80463e-10 2 1.236322612228689e+00 1.236322612240514e+00 1.18243e-11 8.32884e-10 3 1.735356125791732e-01 1.735356126008467e-01 2.16735e-11 5.07618e-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 = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 4.89536e-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 = Co Cu | a0 = 3.594805478453236 | (Configuration in file "config-CoCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -9.030256423125901e-01 -9.030256423155698e-01 2.97973e-12 1.10831e-10 2 -7.074352195670389e-02 -7.074352194092107e-02 1.57828e-11 3.91672e-10 3 -9.881423172716831e-01 -9.881423172649779e-01 6.70519e-12 2.87339e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 6.195794917465188e-02 6.195794921557600e-02 4.09241e-11 4.75396e-10 2 9.264362287826930e-01 9.264362287857827e-01 3.08964e-12 1.74792e-10 3 6.827069864258599e-01 6.827069864433820e-01 1.75221e-11 1.74168e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.275696620392857e+00 2.275696620385714e+00 7.14229e-12 7.82143e-11 2 -4.513961667472738e-01 -4.513961667273385e-01 1.99354e-11 2.19352e-10 3 4.482545358126491e-01 4.482545357928548e-01 1.97943e-11 3.66073e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 -3.641761125465642e-01 -3.641761125048845e-01 4.16798e-11 1.53459e-10 2 2.429036095879498e+00 2.429036095871357e+00 8.14104e-12 3.62508e-10 3 -1.596361927030929e+00 -1.596361927018476e+00 1.24525e-11 7.46087e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 7.253906553945499e-01 7.253906553882282e-01 6.32172e-12 1.04430e-10 2 -1.101603711396875e+00 -1.101603711384196e+00 1.26794e-11 8.12516e-10 3 4.568137328551812e-01 4.568137328315098e-01 2.36714e-11 1.17054e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -7.794617723255003e-01 -7.794617722978208e-01 2.76795e-11 7.50080e-11 2 6.581917875364856e-01 6.581917875344310e-01 2.05458e-12 2.81924e-11 3 1.372855740098404e-01 1.372855739877708e-01 2.20696e-11 2.13994e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 -7.448615932966944e-01 -7.448615933025299e-01 5.83544e-12 1.27329e-10 2 -5.671868417312459e-01 -5.671868416551696e-01 7.60763e-11 2.52098e-10 3 4.642095807078649e-01 4.642095807010080e-01 6.85685e-12 2.40584e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.086652567679309e+00 -2.086652567717159e+00 3.78502e-11 1.02019e-10 2 -1.333192210919611e+00 -1.333192210915340e+00 4.27125e-12 4.80373e-10 3 -9.612284851131250e-01 -9.612284851296289e-01 1.65039e-11 2.56346e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -6.258950854318215e-02 -6.258950854466158e-02 1.47943e-12 1.15977e-10 2 -2.958384225290625e-01 -2.958384225235660e-01 5.49649e-12 1.77822e-10 3 4.982528032875119e-01 4.982528032868377e-01 6.74238e-13 2.60855e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -5.421289086296129e-01 -5.421289086302332e-01 6.20282e-13 3.91907e-11 2 9.570528009596539e-01 9.570528009791971e-01 1.95431e-11 2.44174e-10 3 6.252764958594046e-01 6.252764958900592e-01 3.06546e-11 2.35644e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 5.865034009747109e-01 5.865034010123841e-01 3.76732e-11 6.35106e-10 2 -9.102856017023337e-01 -9.102856016735276e-01 2.88062e-11 6.40678e-10 3 -9.813991745333933e-01 -9.813991745562752e-01 2.28819e-11 1.35374e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -1.239698576613097e+00 -1.239698576621829e+00 8.73146e-12 1.36774e-10 2 -2.251915079413906e-01 -2.251915079289377e-01 1.24529e-11 1.24598e-10 3 -1.253453822629521e+00 -1.253453822678634e+00 4.91134e-11 2.79065e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 1.465085157741475e+00 1.465085157758423e+00 1.69482e-11 1.02065e-10 2 3.971001397526665e-01 3.971001397717667e-01 1.91002e-11 1.06098e-10 3 1.363422052919145e+00 1.363422052942100e+00 2.29552e-11 1.12360e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.743819202402531e-01 -7.743819202637386e-01 2.34855e-11 2.54742e-10 2 -5.976534047309244e-01 -5.976534047315274e-01 6.02962e-13 2.78693e-10 3 7.433354950858945e-01 7.433354950772535e-01 8.64098e-12 1.62718e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 5.350842361426037e-01 5.350842361422978e-01 3.05866e-13 1.17084e-10 2 4.107363855500976e+00 4.107363855552759e+00 5.17826e-11 1.87545e-10 3 -3.282492147040604e+00 -3.282492147023479e+00 1.71250e-11 8.82687e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -2.218665015304568e+00 -2.218665015301147e+00 3.42082e-12 9.88303e-11 2 -6.298472838500726e-01 -6.298472838541246e-01 4.05198e-12 3.62631e-09 * 3 -2.520800203467086e+00 -2.520800203381041e+00 8.60454e-11 2.81609e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.658803989217011e-01 -1.658803990611177e-01 1.39417e-10 2.30877e-10 2 -1.225362033661161e+00 -1.225362033658885e+00 2.27596e-12 2.26921e-10 3 2.757291823585212e+00 2.757291823439100e+00 1.46111e-10 4.87478e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.420180098907052e+00 -1.420180098923286e+00 1.62341e-11 6.03267e-10 2 -2.268457381334315e+00 -2.268457381222918e+00 1.11396e-10 2.62018e-10 3 -2.565311980451524e+00 -2.565311980328697e+00 1.22827e-10 3.07252e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 6.812665281486892e-01 6.812665282170446e-01 6.83554e-11 3.36469e-10 2 -1.734090145721489e+00 -1.734090145811480e+00 8.99911e-11 4.57804e-10 3 -4.754473250285732e-01 -4.754473250281310e-01 4.42257e-13 5.67539e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.045902074049076e+00 -1.045902073995949e+00 5.31271e-11 5.05168e-10 2 1.237823356845072e+00 1.237823356844125e+00 9.46798e-13 4.54156e-10 3 -4.715331484523074e-01 -4.715331484061873e-01 4.61201e-11 2.48563e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 4.786468678372754e-01 4.786468678271567e-01 1.01187e-11 3.51459e-10 2 9.898339980050606e-01 9.898339979964937e-01 8.56681e-12 1.09455e-10 3 6.687854418295160e-01 6.687854418570666e-01 2.75505e-11 1.33316e-09 * ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.182559825549218e+00 1.182559825605902e+00 5.66838e-11 3.18247e-10 2 -3.420994230665325e+00 -3.420994230636836e+00 2.84897e-11 1.80084e-10 3 3.042166295020297e+00 3.042166295046492e+00 2.61942e-11 1.49054e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -7.060781498204113e-01 -7.060781498208093e-01 3.98015e-13 6.02518e-11 2 5.836313181276633e-01 5.836313180668802e-01 6.07832e-11 1.87402e-11 3 -9.015799698177123e-01 -9.015799697924789e-01 2.52334e-11 9.01271e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 8.459895408466673e-01 8.459895408790284e-01 3.23611e-11 3.22000e-10 2 -2.600358140870461e+00 -2.600358140871377e+00 9.16156e-13 5.78821e-10 3 1.226189173771651e+00 1.226189173782061e+00 1.04099e-11 9.08291e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 5.472466503932836e-01 5.472466503827195e-01 1.05641e-11 5.48585e-11 2 8.230328422333471e-01 8.230328421927436e-01 4.06034e-11 1.42700e-10 3 2.440474298260535e-01 2.440474298044269e-01 2.16266e-11 5.85364e-11 ----------------------------------------------------------------------------------------------------- 26 Co 1 1.231709590273731e+00 1.231709590270439e+00 3.29226e-12 5.98751e-10 2 -2.996852900228189e-01 -2.996852900271572e-01 4.33836e-12 3.73875e-10 3 2.155616075844002e+00 2.155616075840980e+00 3.02158e-12 1.20508e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -1.969201608390294e+00 -1.969201608349484e+00 4.08098e-11 1.49574e-10 2 1.949679886422675e+00 1.949679886417967e+00 4.70868e-12 5.94984e-10 3 1.882748890747673e+00 1.882748890727106e+00 2.05678e-11 4.99739e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 1.009845954145905e+00 1.009845954176909e+00 3.10043e-11 1.16776e-10 2 -7.915687283040249e-01 -7.915687282502694e-01 5.37556e-11 4.81369e-11 3 -9.123690185901011e-01 -9.123690185831964e-01 6.90470e-12 2.19594e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 7.801248329125573e-01 7.801248329329028e-01 2.03455e-11 1.30689e-09 * 2 2.878736945707036e+00 2.878736945686446e+00 2.05902e-11 8.08043e-11 3 -2.120253553139615e+00 -2.120253553161076e+00 2.14606e-11 2.53324e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.385689068055151e+00 1.385689067988866e+00 6.62845e-11 5.80649e-10 2 -7.071799879619552e-01 -7.071799879586961e-01 3.25917e-12 4.61348e-10 3 2.196214404044553e+00 2.196214404011517e+00 3.30362e-11 1.38423e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.156010109274019e+00 1.156010109229786e+00 4.42326e-11 9.01224e-11 2 1.981745005563009e+00 1.981745005535227e+00 2.77811e-11 7.05489e-11 3 2.298518600568363e-01 2.298518600511922e-01 5.64410e-12 3.86505e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 7.407696032256299e-02 7.407696029403105e-02 2.85319e-11 2.28920e-10 2 -6.890296492687905e-01 -6.890296492691830e-01 3.92464e-13 2.37742e-10 3 -7.920955791229708e-01 -7.920955790717237e-01 5.12471e-11 1.36291e-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 = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 8.40465e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.73358e-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 1.73358e-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.