!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimJeonLee_2015_MgCa__MO_611309973581_001 Supported species : Ca Mg 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 = Ca | a0 = 4.525483131408691 | (Configuration in file "config-Ca.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 1.637191859052330e-01 1.637191859119701e-01 6.73708e-12 3.69969e-11 2 3.234404767813070e-02 3.234404767813726e-02 6.55725e-15 1.16947e-11 3 6.721111384704778e-02 6.721111384511064e-02 1.93714e-12 9.33582e-11 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -1.491220254506441e-01 -1.491220254523490e-01 1.70491e-12 4.42264e-10 2 1.878197178298442e-01 1.878197178235589e-01 6.28531e-12 3.03828e-11 3 2.587387053652412e-01 2.587387053661412e-01 9.00002e-13 4.63739e-11 ----------------------------------------------------------------------------------------------------- 3 Ca 1 1.476285819756097e-01 1.476285819761768e-01 5.67074e-13 9.58234e-11 2 1.985721257926631e-01 1.985721257965286e-01 3.86557e-12 2.48010e-10 3 -8.022729284171984e-02 -8.022729284210131e-02 3.81473e-13 1.80106e-11 ----------------------------------------------------------------------------------------------------- 4 Ca 1 2.704286240559910e-01 2.704286240545806e-01 1.41037e-12 2.05695e-10 2 7.536773003265422e-02 7.536773003410004e-02 1.44582e-12 2.75304e-10 3 1.615528988875201e-01 1.615528988848343e-01 2.68577e-12 2.31783e-11 ----------------------------------------------------------------------------------------------------- 5 Ca 1 6.574471435446984e-02 6.574471434556542e-02 8.90442e-12 3.05408e-10 2 -2.515581630138245e-04 -2.515581421223316e-04 2.08915e-11 8.39358e-11 3 1.360008040640371e-01 1.360008040604291e-01 3.60803e-12 1.61612e-11 ----------------------------------------------------------------------------------------------------- 6 Ca 1 -2.119071441976257e-01 -2.119071441982640e-01 6.38295e-13 1.38505e-11 2 1.775638857975063e-01 1.775638858034380e-01 5.93170e-12 2.72908e-11 3 1.848487594616911e-01 1.848487594706536e-01 8.96250e-12 3.90370e-11 ----------------------------------------------------------------------------------------------------- 7 Ca 1 1.094186874028404e-01 1.094186874042021e-01 1.36169e-12 1.49786e-10 2 -3.837152557270866e-01 -3.837152557209507e-01 6.13593e-12 5.53574e-11 3 -4.738150021265563e-01 -4.738150021238596e-01 2.69668e-12 4.15877e-11 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -3.943974893450582e-01 -3.943974893462400e-01 1.18178e-12 2.48529e-10 2 -4.259481392085800e-01 -4.259481392167140e-01 8.13405e-12 6.21896e-11 3 -2.247726451269253e-01 -2.247726451248904e-01 2.03487e-12 1.33289e-11 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -9.459627819890715e-02 -9.459627820050644e-02 1.59929e-12 4.21807e-11 2 -4.404715720700059e-01 -4.404715720719811e-01 1.97520e-12 7.37655e-10 3 -3.935243926544631e-01 -3.935243926560937e-01 1.63058e-12 3.06780e-10 ----------------------------------------------------------------------------------------------------- 10 Ca 1 -1.671251584984079e-01 -1.671251585092444e-01 1.08365e-11 4.48378e-11 2 2.697391767187662e-01 2.697391767172004e-01 1.56580e-12 3.51793e-10 3 -2.740653700363107e-01 -2.740653700336210e-01 2.68968e-12 3.22430e-11 ----------------------------------------------------------------------------------------------------- 11 Ca 1 -9.331178661961696e-02 -9.331178662545997e-02 5.84301e-12 5.74144e-11 2 -3.280457872469719e-01 -3.280457872384897e-01 8.48221e-12 9.80775e-10 * 3 3.776053481550514e-01 3.776053481560751e-01 1.02368e-12 2.21517e-11 ----------------------------------------------------------------------------------------------------- 12 Ca 1 1.312323672588556e-01 1.312323672656171e-01 6.76151e-12 5.06370e-11 2 3.170681799200065e-01 3.170681799208387e-01 8.32168e-13 1.60393e-10 3 2.988810733250201e-01 2.988810733382580e-01 1.32379e-11 2.50948e-11 ----------------------------------------------------------------------------------------------------- 13 Ca 1 -1.586782796257786e-01 -1.586782796336094e-01 7.83079e-12 2.38061e-11 2 -4.752031291014033e-01 -4.752031291250619e-01 2.36585e-11 1.28867e-10 3 -5.760743630742632e-01 -5.760743630708688e-01 3.39440e-12 4.63177e-11 ----------------------------------------------------------------------------------------------------- 14 Ca 1 -6.531426355583625e-02 -6.531426355007749e-02 5.75875e-12 1.89361e-11 2 1.339566621325976e-01 1.339566621308479e-01 1.74968e-12 3.99856e-11 3 1.225904032476936e-01 1.225904032507296e-01 3.03600e-12 1.55882e-11 ----------------------------------------------------------------------------------------------------- 15 Ca 1 5.744790931515542e-01 5.744790931520054e-01 4.51195e-13 1.91148e-10 2 -2.859648504193516e-01 -2.859648504198693e-01 5.17697e-13 3.84633e-11 3 1.943559556350570e-01 1.943559556433724e-01 8.31538e-12 7.49705e-10 ----------------------------------------------------------------------------------------------------- 16 Ca 1 3.521708370181424e-01 3.521708370183300e-01 1.87517e-13 3.96275e-11 2 4.545459602167932e-01 4.545459602181569e-01 1.36374e-12 6.24436e-10 3 1.710350596576192e-01 1.710350596554852e-01 2.13399e-12 1.61187e-11 ----------------------------------------------------------------------------------------------------- 17 Ca 1 -2.323904385896990e-02 -2.323904386063946e-02 1.66957e-12 1.26205e-11 2 6.725902526731452e-02 6.725902526705207e-02 2.62443e-13 2.75865e-10 3 -1.171269299262703e-01 -1.171269299262233e-01 4.70318e-14 4.71763e-11 ----------------------------------------------------------------------------------------------------- 18 Ca 1 2.726255920411659e-02 2.726255919258320e-02 1.15334e-11 6.71780e-10 2 3.209348171368028e-01 3.209348171504559e-01 1.36531e-11 4.01936e-11 3 -6.345807849204710e-02 -6.345807850487552e-02 1.28284e-11 8.79555e-10 ----------------------------------------------------------------------------------------------------- 19 Ca 1 8.003566519076177e-02 8.003566518955804e-02 1.20373e-12 1.80009e-11 2 -2.600642044525662e-01 -2.600642044495812e-01 2.98495e-12 6.72379e-12 3 -4.770262670042790e-02 -4.770262669414962e-02 6.27828e-12 5.51176e-11 ----------------------------------------------------------------------------------------------------- 20 Ca 1 1.387994300243081e-01 1.387994300187722e-01 5.53588e-12 1.73964e-11 2 2.766920752590503e-01 2.766920752498419e-01 9.20836e-12 4.95126e-10 3 -1.348681349833782e-01 -1.348681349880077e-01 4.62949e-12 5.29585e-11 ----------------------------------------------------------------------------------------------------- 21 Ca 1 -3.187592628175775e-01 -3.187592628180708e-01 4.93217e-13 1.71005e-09 * 2 1.401619109675223e-01 1.401619109496202e-01 1.79021e-11 1.61362e-11 3 1.151689527039824e-01 1.151689527171450e-01 1.31625e-11 4.13151e-10 ----------------------------------------------------------------------------------------------------- 22 Ca 1 -9.486958209382126e-02 -9.486958209374227e-02 7.89924e-14 2.93003e-10 2 5.619421284072736e-01 5.619421284199054e-01 1.26318e-11 3.92544e-11 3 5.241347139877484e-01 5.241347139913080e-01 3.55960e-12 1.04293e-10 ----------------------------------------------------------------------------------------------------- 23 Ca 1 -1.635597150095568e-01 -1.635597150142110e-01 4.65422e-12 9.63449e-12 2 2.252675713270227e-01 2.252675713269593e-01 6.33660e-14 1.29751e-11 3 -1.029757484280989e-01 -1.029757484329990e-01 4.90007e-12 8.47272e-12 ----------------------------------------------------------------------------------------------------- 24 Ca 1 2.611344424830398e-01 2.611344424762160e-01 6.82382e-12 6.05378e-11 2 2.075329974494267e-01 2.075329974471444e-01 2.28237e-12 1.59233e-10 3 -2.158380382650976e-01 -2.158380382692079e-01 4.11030e-12 3.27168e-11 ----------------------------------------------------------------------------------------------------- 25 Ca 1 -1.444294374818137e-01 -1.444294374819104e-01 9.67282e-14 1.59336e-11 2 -2.914904386681672e-01 -2.914904386558815e-01 1.22857e-11 5.18034e-11 3 1.190983628858306e-01 1.190983628940169e-01 8.18634e-12 2.76365e-11 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -2.971222653523937e-01 -2.971222653572627e-01 4.86899e-12 3.26826e-10 2 2.381265962392636e-01 2.381265962359836e-01 3.27996e-12 1.54035e-11 3 -2.435358337067286e-01 -2.435358337109125e-01 4.18385e-12 3.33609e-11 ----------------------------------------------------------------------------------------------------- 27 Ca 1 2.142961755395978e-01 2.142961755354856e-01 4.11224e-12 1.43634e-10 2 -7.097018096397777e-01 -7.097018096352169e-01 4.56080e-12 3.13616e-11 3 6.404814909484988e-02 6.404814909067894e-02 4.17094e-12 4.19092e-10 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -9.496879203391224e-02 -9.496879204255883e-02 8.64658e-12 2.91765e-11 2 1.597484468446543e-01 1.597484468493239e-01 4.66957e-12 1.92002e-09 * 3 -1.635413580417447e-01 -1.635413580422250e-01 4.80282e-13 4.35386e-11 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -5.056279143722318e-02 -5.056279144446937e-02 7.24618e-12 2.80687e-11 2 -2.691344235103009e-01 -2.691344235023296e-01 7.97129e-12 2.13994e-10 3 3.984990095068370e-01 3.984990095148817e-01 8.04468e-12 3.31594e-10 ----------------------------------------------------------------------------------------------------- 30 Ca 1 -2.186264380404512e-01 -2.186264380419476e-01 1.49647e-12 1.16460e-09 * 2 9.251163351917221e-03 9.251163355306017e-03 3.38880e-12 1.13008e-10 3 5.483911090783204e-02 5.483911090800041e-02 1.68372e-13 3.37638e-11 ----------------------------------------------------------------------------------------------------- 31 Ca 1 8.639857527659799e-03 8.639857526959872e-03 6.99926e-13 2.71433e-10 2 -2.968115804861121e-01 -2.968115804983241e-01 1.22120e-11 6.86041e-11 3 -1.103055810017106e-01 -1.103055809895711e-01 1.21394e-11 1.06124e-10 ----------------------------------------------------------------------------------------------------- 32 Ca 1 1.955995325254145e-01 1.955995325231046e-01 2.30982e-12 4.49674e-11 2 1.129085303241270e-01 1.129085303256273e-01 1.50029e-12 2.80092e-10 3 -2.677702532731658e-02 -2.677702532821265e-02 8.96064e-13 3.50921e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 8.30484e-08 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 = Mg | a0 = 5.582588195800781 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 1.591095821312720e-02 1.591095821436406e-02 1.23686e-12 3.33408e-12 2 -1.388453741478292e-01 -1.388453741491276e-01 1.29849e-12 1.55612e-11 3 3.553044648202739e-02 3.553044648226790e-02 2.40509e-13 1.48243e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 6.378147026832093e-01 6.378147026690869e-01 1.41224e-11 6.14448e-11 2 -1.400585776856700e-02 -1.400585775301702e-02 1.55500e-11 2.03644e-10 3 -5.101043538028834e-01 -5.101043538027795e-01 1.03917e-13 2.85045e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -4.385478068253404e-01 -4.385478068249374e-01 4.02955e-13 2.47900e-10 2 6.816104964457170e-04 6.816105018284502e-04 5.38273e-12 2.14449e-11 3 1.047962404257877e-01 1.047962404151634e-01 1.06243e-11 1.37767e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -4.972929736240925e-01 -4.972929736274672e-01 3.37469e-12 2.09701e-11 2 4.103511824837101e-02 4.103511822503608e-02 2.33349e-11 6.28838e-11 3 6.750130516998680e-01 6.750130517003652e-01 4.97158e-13 1.08094e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 3.307257133034477e-01 3.307257132909998e-01 1.24479e-11 2.02837e-11 2 -1.442144890049459e-01 -1.442144890001978e-01 4.74812e-12 8.29209e-11 3 -3.127972747343554e-01 -3.127972747376790e-01 3.32367e-12 6.80858e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 4.072566591364537e-02 4.072566590076236e-02 1.28830e-11 2.35673e-09 * 2 -4.706479001754574e-02 -4.706479001293188e-02 4.61386e-12 5.70133e-12 3 1.035207199733027e-01 1.035207199586284e-01 1.46743e-11 1.04342e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.719832047168050e-02 3.719832047054889e-02 1.13161e-12 1.54539e-11 2 -8.085322036918811e-02 -8.085322037212213e-02 2.93401e-12 1.61926e-10 3 -1.735295112230861e-01 -1.735295112226422e-01 4.43978e-13 4.14840e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 4.172774562288642e-03 4.172774535322012e-03 2.69666e-11 8.96575e-10 * 2 5.450591071693257e-01 5.450591071665637e-01 2.76201e-12 8.36168e-11 3 -1.853045535624364e-01 -1.853045535543024e-01 8.13408e-12 1.93227e-09 * ----------------------------------------------------------------------------------------------------- 9 Mg 1 -1.806405988262917e-01 -1.806405988341126e-01 7.82088e-12 4.97732e-11 2 -5.930691891843286e-02 -5.930691891879240e-02 3.59546e-13 5.70312e-11 3 -2.326247205126596e-01 -2.326247205070496e-01 5.61001e-12 1.12589e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.274529431618467e-01 1.274529431620262e-01 1.79523e-13 1.14853e-10 2 2.413036173302261e-01 2.413036173316390e-01 1.41290e-12 3.62465e-11 3 -4.179855611859435e-01 -4.179855611636057e-01 2.23379e-11 9.51429e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 5.305348089289927e-01 5.305348089330493e-01 4.05653e-12 3.92738e-11 2 -5.868914092735850e-01 -5.868914092794491e-01 5.86409e-12 8.28858e-10 * 3 4.595994273152050e-01 4.595994273211031e-01 5.89817e-12 4.65988e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -6.054655082818363e-01 -6.054655082759900e-01 5.84632e-12 2.45445e-11 2 5.386576115750198e-01 5.386576115748382e-01 1.81632e-13 1.65272e-11 3 1.133102811119839e-01 1.133102811130972e-01 1.11326e-12 9.66416e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 1.378600039027786e-01 1.378600039002192e-01 2.55945e-12 1.86240e-11 2 1.778784448892358e-01 1.778784448838666e-01 5.36921e-12 5.51630e-11 3 2.888767412332774e-01 2.888767412279480e-01 5.32935e-12 4.94457e-10 ----------------------------------------------------------------------------------------------------- 14 Mg 1 5.032226585553218e-02 5.032226585531331e-02 2.18874e-13 2.62267e-10 2 -5.659176989012146e-02 -5.659176988701914e-02 3.10232e-12 8.95491e-11 3 -7.670296474295939e-02 -7.670296473951875e-02 3.44064e-12 1.73707e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -2.571041897616657e-01 -2.571041897620376e-01 3.71925e-13 1.20408e-11 2 2.131835606779062e-01 2.131835606826473e-01 4.74112e-12 2.73799e-11 3 -2.156332721294028e-01 -2.156332721367440e-01 7.34127e-12 8.48945e-10 * ----------------------------------------------------------------------------------------------------- 16 Mg 1 8.863149662405281e-02 8.863149662669258e-02 2.63976e-12 6.81905e-11 2 -1.795630456575286e-01 -1.795630456561761e-01 1.35245e-12 3.09694e-11 3 1.003873282433506e-01 1.003873282465537e-01 3.20309e-12 2.37183e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -4.689225926120851e-01 -4.689225926018054e-01 1.02797e-11 5.12020e-11 2 -3.310127434408655e-01 -3.310127434400282e-01 8.37330e-13 1.58108e-10 3 5.035867819046989e-03 5.035867841700122e-03 2.26531e-11 4.41108e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 6.444598275895695e-01 6.444598275880595e-01 1.51001e-12 1.00438e-10 2 1.992324862645267e-01 1.992324862624713e-01 2.05544e-12 1.92971e-11 3 -6.423467634379096e-01 -6.423467634543839e-01 1.64743e-11 6.91115e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 1.267756808238053e-01 1.267756808354394e-01 1.16341e-11 1.25461e-10 2 -1.322196979953230e-01 -1.322196979939322e-01 1.39078e-12 2.07143e-10 3 2.697680798388526e-01 2.697680798387734e-01 7.92144e-14 4.29378e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -5.081806956783399e-01 -5.081806956738411e-01 4.49885e-12 6.41593e-11 2 -3.257927193814260e-01 -3.257927193889597e-01 7.53364e-12 4.51011e-10 3 2.804370814949572e-01 2.804370814960201e-01 1.06293e-12 4.50471e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.296255788698550e-01 -1.296255788698034e-01 5.16254e-14 4.58010e-11 2 -3.491365522153098e-01 -3.491365522252743e-01 9.96458e-12 1.18797e-10 3 -3.602599888571293e-01 -3.602599888504636e-01 6.66567e-12 1.20163e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 1.115595280442039e-01 1.115595280377916e-01 6.41230e-12 5.93605e-11 2 -4.177593797841542e-01 -4.177593797768314e-01 7.32281e-12 7.71969e-11 3 1.011709891531595e-01 1.011709891533373e-01 1.77788e-13 2.03450e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.704048583816198e-01 2.704048583770801e-01 4.53976e-12 9.68209e-12 2 -1.279494478036460e-01 -1.279494478008749e-01 2.77106e-12 5.60535e-12 3 4.916653099779135e-02 4.916653099430362e-02 3.48773e-12 3.84689e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -4.119829425268635e-01 -4.119829425270308e-01 1.67366e-13 2.49781e-10 2 6.224063291600972e-01 6.224063291426808e-01 1.74164e-11 1.17564e-09 * 3 3.678297736242406e-01 3.678297736201261e-01 4.11449e-12 1.67153e-09 * ----------------------------------------------------------------------------------------------------- 25 Mg 1 -4.404156447675671e-04 -4.404156481560005e-04 3.38843e-12 1.07183e-10 2 -7.433366090113683e-02 -7.433366089466834e-02 6.46849e-12 1.21570e-10 3 -2.873377388908853e-01 -2.873377388793742e-01 1.15110e-11 6.35672e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 6.240666116680665e-02 6.240666117597803e-02 9.17137e-12 1.04611e-10 2 -2.405412259709135e-01 -2.405412259708301e-01 8.33500e-14 7.22207e-11 3 2.610767466544126e-01 2.610767466642953e-01 9.88276e-12 3.09544e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 5.279679595295187e-01 5.279679595455578e-01 1.60391e-11 3.11053e-11 2 5.480248051985219e-01 5.480248052291560e-01 3.06341e-11 7.42262e-12 3 2.727098986897061e-01 2.727098986857978e-01 3.90826e-12 4.06442e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 6.463941542388635e-03 6.463941538331316e-03 4.05732e-12 4.19419e-11 2 1.058420737449104e-01 1.058420737453432e-01 4.32807e-13 4.84088e-10 3 3.725218373909116e-02 3.725218374340394e-02 4.31279e-12 7.35618e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -4.272923828647547e-01 -4.272923828400331e-01 2.47216e-11 8.17715e-11 2 -5.093996043097733e-01 -5.093996043092425e-01 5.30798e-13 1.10923e-10 3 -5.652091340723564e-01 -5.652091340855495e-01 1.31931e-11 1.80366e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 1.922447093566739e-01 1.922447093550023e-01 1.67161e-12 1.37449e-10 2 2.019708973044272e-01 2.019708972955763e-01 8.85086e-12 1.26172e-10 3 -2.167576594230095e-01 -2.167576594265327e-01 3.52329e-12 5.69266e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 1.296575797013866e-01 1.296575796970650e-01 4.32154e-12 2.06540e-11 2 1.007879200167974e-01 1.007879200224417e-01 5.64425e-12 3.06647e-10 3 3.178902477280719e-01 3.178902477343096e-01 6.23773e-12 1.27118e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.477947142406826e-01 -1.477947142413990e-01 7.16371e-13 2.19508e-10 2 2.794183247744798e-01 2.794183247588904e-01 1.55894e-11 1.22610e-09 * 3 3.532218603508838e-01 3.532218603508738e-01 1.00475e-14 4.19781e-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 = 3, direction = 2: |F_model - F_numer| error = ----------------------- = 7.89708e-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 = Ca Mg | a0 = 5.109164761651208 | (Configuration in file "config-CaMg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 2.316967082537944e-01 2.316967082518531e-01 1.94134e-12 1.30745e-11 2 2.145310782717122e-01 2.145310782712791e-01 4.33126e-13 2.67616e-11 3 1.405824444405343e-01 1.405824444288076e-01 1.17267e-11 5.93204e-11 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -2.193431016258980e-01 -2.193431016207646e-01 5.13337e-12 1.71364e-11 2 -1.343592319035095e-01 -1.343592319040944e-01 5.84921e-13 8.78427e-11 3 2.235009301498886e-01 2.235009301529056e-01 3.01706e-12 1.47123e-11 ----------------------------------------------------------------------------------------------------- 3 Ca 1 -4.175038176340314e-01 -4.175038176550397e-01 2.10083e-11 1.14467e-10 2 1.794918539651391e-01 1.794918539640669e-01 1.07223e-12 6.53579e-10 3 1.527087529438970e-01 1.527087529262861e-01 1.76108e-11 2.62285e-11 ----------------------------------------------------------------------------------------------------- 4 Ca 1 3.899028297237853e-01 3.899028297245340e-01 7.48734e-13 1.41218e-10 2 -4.666291086622318e-02 -4.666291086018605e-02 6.03713e-12 5.52464e-11 3 1.712306429437423e-01 1.712306429444885e-01 7.46236e-13 4.64845e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -8.123628324148863e-01 -8.123628324144037e-01 4.82614e-13 4.33849e-11 2 -4.388016797442231e-01 -4.388016797495487e-01 5.32557e-12 2.11566e-11 3 -5.955226633737434e-01 -5.955226633742353e-01 4.91940e-13 8.29184e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 3.823203318990209e-01 3.823203318602194e-01 3.88016e-11 1.97031e-10 2 1.204614171000790e+00 1.204614170994495e+00 6.29452e-12 8.81539e-11 3 -5.750303101815034e-01 -5.750303102054585e-01 2.39551e-11 3.37046e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 8.968491995975246e-01 8.968491995997557e-01 2.23110e-12 3.05407e-11 2 -9.882114513950103e-01 -9.882114513826563e-01 1.23540e-11 5.18474e-12 3 1.311178106230257e+00 1.311178106222159e+00 8.09774e-12 1.43839e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -3.768086964884898e-01 -3.768086964699038e-01 1.85860e-11 1.75156e-10 2 1.130098044794464e+00 1.130098044792027e+00 2.43694e-12 8.82603e-11 3 3.783082464374004e-01 3.783082464438635e-01 6.46305e-12 2.16033e-10 ----------------------------------------------------------------------------------------------------- 9 Ca 1 3.688739516355349e-01 3.688739516339366e-01 1.59833e-12 2.13127e-11 2 4.720488850316849e-02 4.720488850094790e-02 2.22059e-12 2.21409e-11 3 3.772245855437676e-01 3.772245855451035e-01 1.33588e-12 1.43718e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.895264494714987e-01 1.895264494771330e-01 5.63424e-12 1.83472e-11 2 4.883311711997489e-01 4.883311712157009e-01 1.59519e-11 3.77525e-11 3 -5.270885493072565e-01 -5.270885493126314e-01 5.37492e-12 4.79295e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.957513412112700e-01 -1.957513412121875e-01 9.17516e-13 2.74904e-10 2 -7.100635760597799e-01 -7.100635760577014e-01 2.07845e-12 6.95253e-09 * 3 4.863272525560193e-01 4.863272525712798e-01 1.52606e-11 2.81140e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -2.914242804278532e-01 -2.914242804296353e-01 1.78202e-12 1.31481e-11 2 -1.045847028088165e-01 -1.045847028119103e-01 3.09386e-12 3.26770e-11 3 3.179480904025465e-01 3.179480904057125e-01 3.16602e-12 5.90093e-11 ----------------------------------------------------------------------------------------------------- 13 Ca 1 3.632237037764301e-01 3.632237037805846e-01 4.15445e-12 5.62035e-11 2 -3.752381620495684e-01 -3.752381620490995e-01 4.68903e-13 5.42828e-11 3 3.954841403947731e-01 3.954841403939244e-01 8.48710e-13 4.42996e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -2.281179146272366e-01 -2.281179146264800e-01 7.56561e-13 5.77267e-10 2 -2.027199473000153e-01 -2.027199472909131e-01 9.10225e-12 2.00372e-10 3 1.884671796805073e-01 1.884671796837104e-01 3.20305e-12 1.37900e-10 ----------------------------------------------------------------------------------------------------- 15 Ca 1 -3.610584914167540e-01 -3.610584914237155e-01 6.96149e-12 2.27355e-10 2 -1.586779909867075e-01 -1.586779909867171e-01 9.57567e-15 5.12518e-10 3 5.880491967150733e-02 5.880491965339787e-02 1.81095e-11 3.61595e-11 ----------------------------------------------------------------------------------------------------- 16 Ca 1 -3.552391661445100e-01 -3.552391661281855e-01 1.63245e-11 5.76471e-11 2 -1.094961254237023e-01 -1.094961254557578e-01 3.20555e-11 4.32813e-11 3 -3.722043082209798e-01 -3.722043082244912e-01 3.51141e-12 6.65888e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 2.103840349141615e-01 2.103840349125853e-01 1.57616e-12 8.02700e-11 2 -2.471729226220754e-01 -2.471729226212682e-01 8.07215e-13 1.55428e-11 3 -5.564596387782528e-01 -5.564596387940923e-01 1.58396e-11 1.85827e-10 ----------------------------------------------------------------------------------------------------- 18 Ca 1 1.593666549198250e-01 1.593666549071867e-01 1.26384e-11 7.19953e-11 2 2.637093481571796e-01 2.637093481638149e-01 6.63530e-12 9.64065e-10 * 3 2.260836589270943e-01 2.260836589312298e-01 4.13550e-12 3.58047e-11 ----------------------------------------------------------------------------------------------------- 19 Ca 1 2.993402642473339e-02 2.993402642469746e-02 3.59365e-14 7.46697e-11 2 1.775571457344771e-01 1.775571457345630e-01 8.59868e-14 1.31541e-11 3 -2.678650658084137e-01 -2.678650658018788e-01 6.53494e-12 6.53170e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.641907477353835e-01 -1.641907477199334e-01 1.54501e-11 4.81402e-11 2 -1.383638523397951e-02 -1.383638523738369e-02 3.40418e-12 4.43655e-11 3 2.176813187099099e-01 2.176813187170963e-01 7.18639e-12 3.44248e-10 ----------------------------------------------------------------------------------------------------- 21 Ca 1 9.687759456586595e-02 9.687759456240687e-02 3.45908e-12 4.13496e-11 2 -2.874519647584970e-01 -2.874519647736097e-01 1.51126e-11 6.30496e-11 3 -4.550727662782636e-01 -4.550727662839151e-01 5.65148e-12 2.82729e-11 ----------------------------------------------------------------------------------------------------- 22 Ca 1 -1.820935283947531e-01 -1.820935283999133e-01 5.16021e-12 1.66095e-09 * 2 1.562174063685746e-01 1.562174063784385e-01 9.86394e-12 3.38830e-10 3 -4.257913579398589e-01 -4.257913579462434e-01 6.38450e-12 8.49593e-12 ----------------------------------------------------------------------------------------------------- 23 Mg 1 6.689788611699751e-01 6.689788611647227e-01 5.25235e-12 6.71374e-12 2 -8.407875999725378e-01 -8.407875999784137e-01 5.87586e-12 7.03719e-11 3 -9.165044946750327e-02 -9.165044946542730e-02 2.07596e-12 1.64941e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.106295705033546e+00 -1.106295705016842e+00 1.67040e-11 4.45386e-09 * 2 1.235163403530958e+00 1.235163403530849e+00 1.09024e-13 4.05096e-09 * 3 2.377385957657535e-01 2.377385958125425e-01 4.67890e-11 8.99193e-11 ----------------------------------------------------------------------------------------------------- 25 Ca 1 2.907034121462505e-01 2.907034121372084e-01 9.04210e-12 8.01862e-11 2 -6.486110057531835e-02 -6.486110056763221e-02 7.68614e-12 5.37906e-11 3 -4.187818265022598e-01 -4.187818264977607e-01 4.49912e-12 4.73328e-10 ----------------------------------------------------------------------------------------------------- 26 Ca 1 6.779888579572974e-02 6.779888582313838e-02 2.74086e-11 1.53000e-10 2 -3.037829100628306e-01 -3.037829100634574e-01 6.26776e-13 5.31425e-11 3 2.228014314704253e-01 2.228014314669499e-01 3.47547e-12 2.42359e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 7.977765720502138e-01 7.977765720351264e-01 1.50874e-11 3.42701e-11 2 -1.295573302818756e-01 -1.295573302823318e-01 4.56246e-13 6.39610e-11 3 -3.535921101479764e-01 -3.535921101484050e-01 4.28602e-13 2.41990e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -2.700800000727751e-01 -2.700800000675953e-01 5.17975e-12 1.89659e-11 2 4.722221834598841e-01 4.722221834824803e-01 2.25961e-11 2.69770e-10 3 -1.297890514684692e-01 -1.297890514722423e-01 3.77309e-12 1.89160e-10 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -2.348332310139071e-01 -2.348332310150097e-01 1.10256e-12 2.99703e-10 2 -3.307790581848238e-01 -3.307790581897628e-01 4.93905e-12 2.03916e-09 * 3 -1.881945218513996e-01 -1.881945218745172e-01 2.31176e-11 1.98832e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.832594807591714e-01 7.832594807540698e-01 5.10159e-12 1.93112e-10 2 -1.675899589766293e-01 -1.675899589803064e-01 3.67717e-12 1.07836e-10 3 -3.671480232536063e-01 -3.671480232520569e-01 1.54937e-12 3.37196e-11 ----------------------------------------------------------------------------------------------------- 31 Ca 1 -1.993944923412940e-01 -1.993944923584204e-01 1.71264e-11 7.53396e-11 2 1.494967461262667e-01 1.494967461368066e-01 1.05400e-11 4.30878e-11 3 -3.207395127809044e-01 -3.207395127814690e-01 5.64604e-13 4.38340e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -5.129753505209277e-01 -5.129753505132437e-01 7.68396e-12 8.05791e-11 2 -6.400243190623969e-02 -6.400243190797486e-02 1.73517e-12 1.00391e-10 3 5.388598590923682e-01 5.388598590899605e-01 2.40774e-12 1.52646e-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 = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 4.04264e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.30484e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 8.30484e-08 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.