!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 4.657149790299792e-01 2.00360e-11 1.75799e-09 2 -7.756619053035341e-01 -7.756619053197045e-01 1.61704e-11 5.83260e-11 3 -6.796657383917131e-01 -6.796657383983070e-01 6.59395e-12 1.30588e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -2.118486178516703e+00 -2.118486178537081e+00 2.03779e-11 2.70171e-10 2 1.720280941825822e+00 1.720280941801038e+00 2.47840e-11 9.12925e-11 3 5.574085447307584e-01 5.574085447675119e-01 3.67535e-11 4.63956e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 3.154679962623876e-01 3.154679962373152e-01 2.50724e-11 6.62711e-11 2 1.247037603363614e-01 1.247037603407219e-01 4.36053e-12 8.36609e-11 3 -6.441012334682970e-01 -6.441012334864926e-01 1.81957e-11 2.05165e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.505469135900167e+00 1.505469135883935e+00 1.62323e-11 1.67320e-10 2 1.037207910405606e+00 1.037207910362895e+00 4.27109e-11 2.17006e-10 3 1.065104691725979e+00 1.065104691763600e+00 3.76210e-11 2.19141e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 1.201179535498900e+00 1.201179535548863e+00 4.99634e-11 1.79154e-10 2 -2.134245381862959e-01 -2.134245381952245e-01 8.92855e-12 6.55414e-11 3 9.764144946230876e-01 9.764144946208084e-01 2.27918e-12 1.69147e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -6.171175585061308e-01 -6.171175585054366e-01 6.94222e-13 4.96842e-09 * 2 -1.317679745652066e-02 -1.317679747936364e-02 2.28430e-11 1.38239e-10 3 5.452922611942320e-01 5.452922612604071e-01 6.61751e-11 1.97111e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.418356230264638e+00 1.418356230270995e+00 6.35647e-12 7.32630e-11 2 -1.939268807687967e+00 -1.939268807634594e+00 5.33729e-11 3.74757e-10 3 -2.698334848511175e+00 -2.698334848487290e+00 2.38844e-11 7.13731e-11 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.121892835289468e+00 -2.121892835325406e+00 3.59375e-11 9.71361e-11 2 -1.924637936961236e+00 -1.924637936960222e+00 1.01408e-12 1.58671e-10 3 -9.579822962410675e-01 -9.579822962543083e-01 1.32409e-11 3.11896e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 3.959488216077793e-01 3.959488216259999e-01 1.82206e-11 1.20596e-10 2 -1.370600241359806e+00 -1.370600241374723e+00 1.49172e-11 2.96945e-11 3 -1.041922656532062e-01 -1.041922656360373e-01 1.71689e-11 5.67746e-09 * ----------------------------------------------------------------------------------------------------- 10 Co 1 -7.667614608228118e-01 -7.667614608148857e-01 7.92610e-12 1.51867e-09 2 -7.391734032287746e-01 -7.391734033055518e-01 7.67773e-11 4.26470e-10 3 1.019148104736021e-01 1.019148105478014e-01 7.41994e-11 3.09647e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -8.283604415700709e-01 -8.283604415585719e-01 1.14990e-11 7.98502e-09 * 2 3.940886135883253e-01 3.940886135328061e-01 5.55192e-11 4.79148e-10 3 -5.390777735674223e-01 -5.390777735592880e-01 8.13427e-12 6.33834e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 4.104210190124165e-01 4.104210189883207e-01 2.40958e-11 3.30061e-10 2 1.088795002488830e+00 1.088795002475935e+00 1.28952e-11 6.52469e-11 3 7.787818191272516e-01 7.787818191005510e-01 2.67006e-11 3.04730e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.063367050991596e+00 -1.063367051020842e+00 2.92457e-11 5.12826e-10 2 -1.023248141154655e+00 -1.023248141154282e+00 3.72813e-13 9.81464e-11 3 -2.257181371204505e+00 -2.257181371207112e+00 2.60769e-12 6.98432e-11 ----------------------------------------------------------------------------------------------------- 14 Co 1 -4.591099254270653e-02 -4.591099255702782e-02 1.43213e-11 1.52585e-10 2 1.297138126783835e-02 1.297138123193747e-02 3.59009e-11 6.55653e-09 * 3 1.342759990811986e-01 1.342759990888547e-01 7.65601e-12 1.29910e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.594086438895959e+00 2.594086438878997e+00 1.69620e-11 3.12730e-10 2 9.369889207038690e-01 9.369889207149878e-01 1.11189e-11 5.87360e-10 3 8.996209196011838e-01 8.996209196306220e-01 2.94381e-11 2.61786e-11 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.296241597474391e+00 1.296241597495234e+00 2.08427e-11 7.40512e-11 2 1.455061605161721e+00 1.455061605160704e+00 1.01674e-12 1.03315e-09 3 8.014743526064010e-01 8.014743525290319e-01 7.73691e-11 9.12594e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 2.488417997012909e-01 2.488417997159512e-01 1.46603e-11 3.16061e-11 2 5.057130202938708e-01 5.057130202188174e-01 7.50534e-11 5.91618e-11 3 2.319112801645994e-01 2.319112801663505e-01 1.75110e-12 2.86950e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 8.636963844775363e-01 8.636963844072854e-01 7.02509e-11 3.52619e-10 2 -1.643146415745320e-01 -1.643146416443068e-01 6.97747e-11 6.35239e-10 3 3.031626729759981e-01 3.031626729010087e-01 7.49894e-11 1.20319e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 1.026878698114908e-01 1.026878699384946e-01 1.27004e-10 1.93377e-11 2 1.029235617608046e+00 1.029235617602473e+00 5.57332e-12 4.14835e-10 3 -2.729547022257334e-01 -2.729547021950190e-01 3.07143e-11 7.66560e-11 ----------------------------------------------------------------------------------------------------- 20 Co 1 6.132883419057173e-01 6.132883418197401e-01 8.59772e-11 1.34329e-10 2 -1.191029935604576e-01 -1.191029936224251e-01 6.19675e-11 1.66160e-09 3 -8.057682137301162e-01 -8.057682137835376e-01 5.34214e-11 4.16049e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.607686855944962e+00 -1.607686856019708e+00 7.47460e-11 2.84025e-09 2 4.107698820811106e-01 4.107698820873010e-01 6.19038e-12 1.38339e-10 3 1.369184722434595e+00 1.369184722418650e+00 1.59448e-11 4.99155e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -7.849402513031570e-01 -7.849402512405278e-01 6.26292e-11 1.47298e-09 2 1.411970196285006e+00 1.411970196367780e+00 8.27738e-11 5.37270e-10 3 2.244716434422104e+00 2.244716434478094e+00 5.59903e-11 1.72609e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 -6.122414638704541e-01 -6.122414638374213e-01 3.30328e-11 1.41300e-10 2 3.492369963665656e-01 3.492369963977017e-01 3.11361e-11 8.81169e-10 3 -3.122947885923479e-01 -3.122947885650193e-01 2.73286e-11 4.72786e-09 * ----------------------------------------------------------------------------------------------------- 24 Co 1 5.631160270757744e-01 5.631160270286126e-01 4.71617e-11 2.61473e-10 2 -3.336732951514308e-01 -3.336732951781871e-01 2.67563e-11 3.01434e-11 3 -1.538219742928502e+00 -1.538219742913379e+00 1.51232e-11 2.56482e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 3.579458045192944e-01 3.579458044010868e-01 1.18208e-10 1.84838e-10 2 -4.979808681131079e-01 -4.979808681091548e-01 3.95312e-12 4.61995e-09 * 3 8.063495139993084e-01 8.063495139996960e-01 3.87579e-13 7.00518e-09 * ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.136717975177179e+00 -1.136717975170227e+00 6.95199e-12 3.02603e-09 2 5.013260543302365e-01 5.013260543566088e-01 2.63723e-11 1.69830e-10 3 -5.527969428694077e-01 -5.527969428532893e-01 1.61184e-11 5.74730e-09 * ----------------------------------------------------------------------------------------------------- 27 Co 1 7.492364832811005e-01 7.492364831989231e-01 8.21774e-11 1.95097e-08 * 2 -2.872279956190674e+00 -2.872279956209766e+00 1.90923e-11 3.15399e-10 3 -6.728066936937122e-02 -6.728066935015373e-02 1.92175e-11 1.18085e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.116831401927307e+00 -1.116831401909780e+00 1.75262e-11 4.20576e-10 2 1.248724380350128e+00 1.248724380360093e+00 9.96425e-12 2.34192e-10 3 -6.129642247077277e-01 -6.129642247065769e-01 1.15086e-12 2.39511e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.160825379239864e+00 -1.160825379320284e+00 8.04197e-11 4.11373e-10 2 2.243844678638587e-01 2.243844678768620e-01 1.30033e-11 1.52492e-10 3 9.934555068420015e-01 9.934555069221221e-01 8.01207e-11 3.55449e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -5.264337184117024e-01 -5.264337183965793e-01 1.51231e-11 3.26029e-10 2 2.914754957074007e-01 2.914754955839775e-01 1.23423e-10 3.70309e-10 3 -3.851190892294411e-01 -3.851190891952316e-01 3.42095e-11 3.88500e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 8.330646860498628e-01 8.330646860664880e-01 1.66251e-11 2.38384e-10 2 -1.316963653573389e+00 -1.316963653517335e+00 5.60534e-11 1.44622e-09 3 8.522716474335013e-01 8.522716475379798e-01 1.04479e-10 3.27925e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 5.728104133253917e-01 5.728104133354638e-01 1.00721e-11 1.05074e-09 2 5.605729328377840e-01 5.605729328231299e-01 1.46541e-11 1.06794e-09 3 -2.334057707457688e-01 -2.334057705929846e-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 4.670907943351609e-01 1.50541e-12 2.41623e-10 2 6.291595875000555e-01 6.291595874808770e-01 1.91785e-11 7.01332e-11 3 8.684261080641015e-01 8.684261080640361e-01 6.53921e-14 4.14442e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.681707918068710e-01 -4.681707918286379e-01 2.17668e-11 4.56530e-11 2 1.880434642989718e+00 1.880434643012126e+00 2.24081e-11 5.26350e-11 3 -2.548396398563809e+00 -2.548396398571477e+00 7.66853e-12 8.81375e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -5.306074388298677e-01 -5.306074388582979e-01 2.84301e-11 7.99548e-11 2 -3.829713053993446e+00 -3.829713053992235e+00 1.21014e-12 3.90904e-09 * 3 -6.159606098243320e-01 -6.159606098224747e-01 1.85729e-12 1.09789e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 2.465511207944375e-01 2.465511207925367e-01 1.90076e-12 3.43869e-11 2 -2.241365013842679e+00 -2.241365013894940e+00 5.22609e-11 2.71585e-10 3 2.258628853387272e+00 2.258628853428007e+00 4.07354e-11 1.00173e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.079390253668190e-01 1.079390253956566e-01 2.88377e-11 2.59183e-09 * 2 4.903086867865454e-01 4.903086867966074e-01 1.00620e-11 8.43491e-11 3 8.880260676353869e-01 8.880260676195493e-01 1.58377e-11 8.89598e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.735877237480652e-01 -1.735877237494648e-01 1.39955e-12 1.86995e-09 * 2 -6.054960893997147e-01 -6.054960894031298e-01 3.41516e-12 9.53223e-11 3 5.652078500372945e-01 5.652078500476836e-01 1.03891e-11 4.25072e-09 * ----------------------------------------------------------------------------------------------------- 7 Cu 1 -5.541236248496830e-01 -5.541236248464312e-01 3.25184e-12 4.38555e-11 2 4.950180151125242e-01 4.950180151171157e-01 4.59149e-12 1.46162e-10 3 -8.210976139725759e-01 -8.210976139683307e-01 4.24516e-12 5.95923e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 2.439283066209176e+00 2.439283066208317e+00 8.59313e-13 1.83796e-10 2 1.111389447284451e+00 1.111389447263920e+00 2.05309e-11 2.45695e-10 3 -1.293632367148187e+00 -1.293632367107469e+00 4.07188e-11 2.70809e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.808528951436008e-02 3.808528953300416e-02 1.86441e-11 7.80752e-11 2 2.077223608059727e+00 2.077223608154557e+00 9.48295e-11 7.33815e-10 3 -1.841586932329355e+00 -1.841586932359133e+00 2.97784e-11 1.48829e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -4.716365553038329e-02 -4.716365551810903e-02 1.22743e-11 2.17976e-09 * 2 -6.421120759516237e-01 -6.421120759328883e-01 1.87353e-11 6.28803e-11 3 2.970350953335938e-01 2.970350953193741e-01 1.42197e-11 7.95414e-12 ----------------------------------------------------------------------------------------------------- 11 Cu 1 2.410039236683407e+00 2.410039236756491e+00 7.30833e-11 1.96056e-10 2 -8.290055087255224e-01 -8.290055087230868e-01 2.43561e-12 5.70909e-11 3 6.990747622167905e-01 6.990747622090892e-01 7.70140e-12 7.83628e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -3.097234700406680e-01 -3.097234700245261e-01 1.61419e-11 1.77009e-10 2 1.537524781919249e+00 1.537524781921846e+00 2.59726e-12 9.75566e-11 3 -1.081834837014879e+00 -1.081834836928100e+00 8.67786e-11 1.47087e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -3.075698431459362e-01 -3.075698431460867e-01 1.50435e-13 8.86777e-11 2 8.919573788955241e-01 8.919573789022371e-01 6.71307e-12 2.28217e-11 3 7.945211412408042e-01 7.945211412381769e-01 2.62734e-12 5.17130e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.557742544984199e-01 -5.557742545006882e-01 2.26830e-12 5.13176e-11 2 -1.033688953650147e+00 -1.033688953654935e+00 4.78817e-12 1.64648e-11 3 7.686811602904888e-01 7.686811602774148e-01 1.30740e-11 3.32462e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 5.253523701979117e-01 5.253523702147378e-01 1.68261e-11 4.41358e-12 2 -7.465541313614782e-01 -7.465541313860140e-01 2.45358e-11 2.52994e-09 * 3 -1.004996969081363e+00 -1.004996969106697e+00 2.53340e-11 1.90432e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -3.084714344363362e+00 -3.084714344378147e+00 1.47855e-11 6.39968e-10 2 1.304851851409781e+00 1.304851851462563e+00 5.27820e-11 2.05356e-10 3 -3.270110432252660e+00 -3.270110432322483e+00 6.98228e-11 7.47715e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 9.846946360151090e-02 9.846946359781462e-02 3.69628e-12 1.39594e-10 2 -5.091047348930888e-02 -5.091047347861911e-02 1.06898e-11 2.43754e-10 3 -3.970325532659630e-01 -3.970325532363588e-01 2.96042e-11 1.18004e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.221759916004352e+00 -2.221759916003485e+00 8.66862e-13 1.44761e-10 2 3.110258963576981e+00 3.110258963433204e+00 1.43777e-10 3.44943e-10 3 3.027303990408770e+00 3.027303990396661e+00 1.21094e-11 6.51404e-09 * ----------------------------------------------------------------------------------------------------- 19 Cu 1 -3.975840096069327e-01 -3.975840096301958e-01 2.32631e-11 5.05042e-11 2 -2.943015351597821e-01 -2.943015351653199e-01 5.53779e-12 1.78052e-10 3 -6.460906253916501e-01 -6.460906253794285e-01 1.22216e-11 6.90143e-09 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.371206867887067e-01 7.371206867584912e-01 3.02155e-11 9.98819e-11 2 8.253212190941644e-01 8.253212189497271e-01 1.44437e-10 8.21306e-11 3 6.696073908789303e-02 6.696073907656924e-02 1.13238e-11 1.05042e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 2.035608329058745e-01 2.035608328241462e-01 8.17283e-11 4.78804e-11 2 -1.459508070259499e+00 -1.459508070304525e+00 4.50262e-11 2.27070e-10 3 1.174013656443424e+00 1.174013656545570e+00 1.02146e-10 1.51215e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -6.121042663585514e-01 -6.121042663231778e-01 3.53736e-11 1.85435e-10 2 3.622471411601814e-01 3.622471411027633e-01 5.74181e-11 2.92207e-10 3 7.550086947867889e-01 7.550086948055511e-01 1.87622e-11 1.62157e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.001378064005591e-01 -4.001378063939922e-01 6.56691e-12 1.00318e-09 2 1.056816251037401e+00 1.056816251028482e+00 8.91864e-12 1.03124e-10 3 -7.202235752639859e-01 -7.202235752885336e-01 2.45477e-11 2.43023e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 9.577825758103224e-01 9.577825758132017e-01 2.87925e-12 9.64178e-11 2 3.516904095615055e-01 3.516904096092620e-01 4.77565e-11 4.70568e-09 * 3 -8.062144655137895e-01 -8.062144655311761e-01 1.73866e-11 6.01931e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.344562865738572e+00 -1.344562865733515e+00 5.05751e-12 4.30862e-10 2 -1.619114610786990e+00 -1.619114610788654e+00 1.66445e-12 1.77339e-10 3 1.537977412211113e-01 1.537977411794422e-01 4.16691e-11 1.94907e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -6.517468000081189e-01 -6.517467999264521e-01 8.16668e-11 4.96462e-10 2 2.263938499903829e+00 2.263938499933979e+00 3.01501e-11 2.31324e-10 3 -1.700861751248602e+00 -1.700861751211123e+00 3.74791e-11 4.68049e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 5.151700436302660e-01 5.151700437506118e-01 1.20346e-10 7.51656e-10 2 -1.644230167716222e+00 -1.644230167735073e+00 1.88518e-11 1.85731e-10 3 2.582029386627304e+00 2.582029386622619e+00 4.68470e-12 6.52983e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 6.689543624812115e-01 6.689543624702604e-01 1.09511e-11 2.27513e-09 * 2 -6.180372049556206e-01 -6.180372049518571e-01 3.76355e-12 1.50346e-09 3 -6.536628464772893e-01 -6.536628464723224e-01 4.96692e-12 2.16845e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -5.377671576718771e-01 -5.377671577288452e-01 5.69681e-11 1.76851e-10 2 -3.339663728222578e+00 -3.339663728301835e+00 7.92566e-11 9.14356e-10 3 4.243664987328186e-01 4.243664987680439e-01 3.52253e-11 5.32119e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 3.309922883864259e+00 3.309922883847247e+00 1.70117e-11 1.53995e-10 2 1.887689709091435e+00 1.887689709101245e+00 9.81037e-12 1.03549e-10 3 1.568565040791581e+00 1.568565040816536e+00 2.49547e-11 2.49768e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 9.905816382480860e-01 9.905816381222657e-01 1.25820e-10 2.11668e-10 2 -2.558452188097152e+00 -2.558452188115159e+00 1.80074e-11 2.04238e-10 3 3.365195784638436e-01 3.365195784362853e-01 2.75582e-11 3.90012e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -1.518805421827784e+00 -1.518805421822853e+00 4.93161e-12 1.80462e-10 2 1.236322612228689e+00 1.236322612240513e+00 1.18234e-11 8.32885e-10 3 1.735356125791732e-01 1.735356126008466e-01 2.16733e-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 = ----------------------- = 4.89535e-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 -9.030256423155689e-01 2.97884e-12 1.10831e-10 2 -7.074352195670389e-02 -7.074352194092100e-02 1.57829e-11 3.91672e-10 3 -9.881423172716831e-01 -9.881423172649768e-01 6.70630e-12 2.87339e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 6.195794917465188e-02 6.195794921557594e-02 4.09241e-11 4.75396e-10 2 9.264362287826930e-01 9.264362287857818e-01 3.08875e-12 1.74792e-10 3 6.827069864258599e-01 6.827069864433816e-01 1.75217e-11 1.74168e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.275696620392857e+00 2.275696620385713e+00 7.14362e-12 7.82134e-11 2 -4.513961667472738e-01 -4.513961667273381e-01 1.99358e-11 2.19352e-10 3 4.482545358126491e-01 4.482545357928544e-01 1.97947e-11 3.66072e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 -3.641761125465642e-01 -3.641761125048841e-01 4.16801e-11 1.53459e-10 2 2.429036095879498e+00 2.429036095871355e+00 8.14282e-12 3.62507e-10 3 -1.596361927030929e+00 -1.596361927018475e+00 1.24540e-11 7.46087e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 7.253906553945499e-01 7.253906553882274e-01 6.32250e-12 1.04429e-10 2 -1.101603711396875e+00 -1.101603711384195e+00 1.26801e-11 8.12515e-10 3 4.568137328551812e-01 4.568137328315094e-01 2.36718e-11 1.17054e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -7.794617723255003e-01 -7.794617722978200e-01 2.76803e-11 7.50073e-11 2 6.581917875364856e-01 6.581917875344303e-01 2.05524e-12 2.81929e-11 3 1.372855740098404e-01 1.372855739877707e-01 2.20697e-11 2.13995e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 -7.448615932966944e-01 -7.448615933025292e-01 5.83478e-12 1.27329e-10 2 -5.671868417312459e-01 -5.671868416551691e-01 7.60768e-11 2.52098e-10 3 4.642095807078649e-01 4.642095807010077e-01 6.85724e-12 2.40584e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.086652567679309e+00 -2.086652567717156e+00 3.78475e-11 1.02018e-10 2 -1.333192210919611e+00 -1.333192210915338e+00 4.27236e-12 4.80373e-10 3 -9.612284851131250e-01 -9.612284851296281e-01 1.65031e-11 2.56346e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -6.258950854318217e-02 -6.258950854466151e-02 1.47934e-12 1.15977e-10 2 -2.958384225290624e-01 -2.958384225235657e-01 5.49671e-12 1.77822e-10 3 4.982528032875120e-01 4.982528032868374e-01 6.74627e-13 2.60856e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -5.421289086296129e-01 -5.421289086302329e-01 6.19949e-13 3.91904e-11 2 9.570528009596539e-01 9.570528009791962e-01 1.95423e-11 2.44174e-10 3 6.252764958594046e-01 6.252764958902840e-01 3.08794e-11 2.38058e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 5.865034009747109e-01 5.865034010123836e-01 3.76728e-11 6.35106e-10 2 -9.102856017023337e-01 -9.102856016735268e-01 2.88070e-11 6.40677e-10 3 -9.813991745333933e-01 -9.813991745562746e-01 2.28813e-11 1.35374e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -1.239698576613097e+00 -1.239698576621828e+00 8.73057e-12 1.36775e-10 2 -2.251915079413906e-01 -2.251915079289375e-01 1.24531e-11 1.24598e-10 3 -1.253453822629521e+00 -1.253453822678633e+00 4.91118e-11 2.79064e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 1.465085157741475e+00 1.465085157758422e+00 1.69471e-11 1.02065e-10 2 3.971001397526665e-01 3.971001397717664e-01 1.90999e-11 1.06097e-10 3 1.363422052919145e+00 1.363422052942099e+00 2.29543e-11 1.12360e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.743819202402531e-01 -7.743819202637381e-01 2.34850e-11 2.54742e-10 2 -5.976534047309244e-01 -5.976534047315277e-01 6.03295e-13 2.78693e-10 3 7.433354950858945e-01 7.433354950772529e-01 8.64153e-12 1.62718e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 5.350842361426037e-01 5.350842361422975e-01 3.06200e-13 1.17084e-10 2 4.107363855500976e+00 4.107363855552755e+00 5.17790e-11 1.87548e-10 3 -3.282492147040604e+00 -3.282492147023476e+00 1.71276e-11 8.82689e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -2.218665015304606e+00 -2.218665015301145e+00 3.46079e-12 9.88289e-11 2 -6.298472838500726e-01 -6.298472838541249e-01 4.05231e-12 3.62631e-09 * 3 -2.520800203467129e+00 -2.520800203381039e+00 8.60902e-11 2.81609e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.658803989217011e-01 -1.658803990611176e-01 1.39417e-10 2.30877e-10 2 -1.225362033661161e+00 -1.225362033658884e+00 2.27707e-12 2.26922e-10 3 2.757291823585212e+00 2.757291823439097e+00 1.46114e-10 4.87480e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.420180098907052e+00 -1.420180098923285e+00 1.62328e-11 6.03266e-10 2 -2.268457381334315e+00 -2.268457381222917e+00 1.11398e-10 2.62017e-10 3 -2.565311980451524e+00 -2.565311980328695e+00 1.22828e-10 3.07253e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 6.812665281486892e-01 6.812665282170439e-01 6.83548e-11 3.36469e-10 2 -1.734090145721489e+00 -1.734090145590143e+00 1.31345e-10 1.36011e-10 3 -4.754473250285732e-01 -4.754473250281306e-01 4.42646e-13 5.67539e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.045902074049076e+00 -1.045902073995948e+00 5.31279e-11 5.05167e-10 2 1.237823356845072e+00 1.237823356844124e+00 9.47908e-13 4.54157e-10 3 -4.715331484523074e-01 -4.715331484061869e-01 4.61204e-11 2.48563e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 4.786468678372754e-01 4.786468678271563e-01 1.01191e-11 3.51459e-10 2 9.898339980050606e-01 9.898339979964927e-01 8.56781e-12 1.09456e-10 3 6.687854418295160e-01 6.687854418570669e-01 2.75509e-11 1.33316e-09 * ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.182559825549218e+00 1.182559825605901e+00 5.66829e-11 3.18246e-10 2 -3.420994230665325e+00 -3.420994230636833e+00 2.84928e-11 1.80084e-10 3 3.042166295020297e+00 3.042166295046490e+00 2.61924e-11 1.49053e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -7.060781498204113e-01 -7.060781498208087e-01 3.97460e-13 6.02526e-11 2 5.836313181276633e-01 5.836313180668798e-01 6.07835e-11 1.87403e-11 3 -9.015799698177123e-01 -9.015799697924780e-01 2.52343e-11 9.01269e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 8.459895408466673e-01 8.459895408790277e-01 3.23603e-11 3.22000e-10 2 -2.600358140870461e+00 -2.600358140871375e+00 9.13936e-13 5.78818e-10 3 1.226189173771651e+00 1.226189173782060e+00 1.04090e-11 9.08291e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 5.472466503932836e-01 5.472466503827188e-01 1.05648e-11 5.48579e-11 2 8.230328422333471e-01 8.230328421927431e-01 4.06040e-11 1.42700e-10 3 2.440474298260535e-01 2.440474298044267e-01 2.16268e-11 5.85364e-11 ----------------------------------------------------------------------------------------------------- 26 Co 1 1.231709590273731e+00 1.231709590270438e+00 3.29292e-12 5.98751e-10 2 -2.996852900228189e-01 -2.996852900271571e-01 4.33825e-12 3.73875e-10 3 2.155616075844002e+00 2.155616075831798e+00 1.22036e-11 6.81654e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -1.969201608390294e+00 -1.969201608349483e+00 4.08116e-11 1.49577e-10 2 1.949679886422675e+00 1.949679886417965e+00 4.71001e-12 5.94984e-10 3 1.882748890747673e+00 1.882748890727104e+00 2.05695e-11 4.99739e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 1.009845954145905e+00 1.009845954176908e+00 3.10032e-11 1.16776e-10 2 -7.915687283040249e-01 -7.915687282502688e-01 5.37561e-11 4.81372e-11 3 -9.123690185901011e-01 -9.123690185831956e-01 6.90548e-12 2.19592e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 7.801248329125573e-01 7.801248329329021e-01 2.03448e-11 1.30689e-09 * 2 2.878736945707036e+00 2.878736945686444e+00 2.05924e-11 8.08038e-11 3 -2.120253553139615e+00 -2.120253553161074e+00 2.14588e-11 2.53326e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.385689068055189e+00 1.385689067988865e+00 6.63234e-11 5.80648e-10 2 -7.071799879619552e-01 -7.071799879586955e-01 3.25973e-12 4.61347e-10 3 2.196214404044596e+00 2.196214404011516e+00 3.30802e-11 1.38423e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.156010109274019e+00 1.156010109229785e+00 4.42335e-11 9.01226e-11 2 1.981745005563009e+00 1.981745005535226e+00 2.77824e-11 7.05489e-11 3 2.298518600568363e-01 2.298518600511920e-01 5.64429e-12 3.86505e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 7.407696032256299e-02 7.407696029403099e-02 2.85320e-11 2.28920e-10 2 -6.890296492687905e-01 -6.890296492691824e-01 3.91909e-13 2.37742e-10 3 -7.920955791229708e-01 -7.920955790717241e-01 5.12467e-11 1.36289e-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 = ----------------------- = 8.40464e-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.