!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 1.637191859119700e-01 6.73697e-12 3.69969e-11 2 3.234404767813070e-02 3.234404767813722e-02 6.52256e-15 1.16948e-11 3 6.721111384704778e-02 6.721111384511068e-02 1.93710e-12 9.33582e-11 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -1.491220254506441e-01 -1.491220254523489e-01 1.70480e-12 4.42264e-10 2 1.878197178298442e-01 1.878197178235589e-01 6.28536e-12 3.03827e-11 3 2.587387053652412e-01 2.587387053661410e-01 8.99836e-13 4.63737e-11 ----------------------------------------------------------------------------------------------------- 3 Ca 1 1.476285819756097e-01 1.476285819761767e-01 5.67019e-13 9.58233e-11 2 1.985721257926631e-01 1.985721257965285e-01 3.86546e-12 2.48010e-10 3 -8.022729284171984e-02 -8.022729284210127e-02 3.81431e-13 1.80105e-11 ----------------------------------------------------------------------------------------------------- 4 Ca 1 2.704286240559910e-01 2.704286240545807e-01 1.41026e-12 2.05695e-10 2 7.536773003265422e-02 7.536773003410005e-02 1.44583e-12 2.75304e-10 3 1.615528988875201e-01 1.615528988848340e-01 2.68607e-12 2.31782e-11 ----------------------------------------------------------------------------------------------------- 5 Ca 1 6.574471435446984e-02 6.574471434556543e-02 8.90440e-12 3.05408e-10 2 -2.515581630138245e-04 -2.515581421223316e-04 2.08915e-11 8.39358e-11 3 1.360008040640371e-01 1.360008040604290e-01 3.60809e-12 1.61613e-11 ----------------------------------------------------------------------------------------------------- 6 Ca 1 -2.119071441976257e-01 -2.119071441982638e-01 6.38156e-13 1.38505e-11 2 1.775638857975063e-01 1.775638858034378e-01 5.93153e-12 2.72907e-11 3 1.848487594616911e-01 1.848487594706535e-01 8.96241e-12 3.90369e-11 ----------------------------------------------------------------------------------------------------- 7 Ca 1 1.094186874028404e-01 1.094186874042020e-01 1.36159e-12 1.49786e-10 2 -3.837152557270866e-01 -3.837152557209505e-01 6.13615e-12 5.53574e-11 3 -4.738150021265563e-01 -4.738150021238592e-01 2.69701e-12 4.15876e-11 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -3.943974893450582e-01 -3.943974893462397e-01 1.18150e-12 2.48529e-10 2 -4.259481392085800e-01 -4.259481392167138e-01 8.13383e-12 6.21897e-11 3 -2.247726451269253e-01 -2.247726451248902e-01 2.03507e-12 1.33291e-11 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -9.459627819890715e-02 -9.459627820050645e-02 1.59930e-12 4.21808e-11 2 -4.404715720700059e-01 -4.404715720719813e-01 1.97542e-12 7.37655e-10 3 -3.935243926544631e-01 -3.935243926560938e-01 1.63075e-12 3.06780e-10 ----------------------------------------------------------------------------------------------------- 10 Ca 1 -1.671251584984079e-01 -1.671251585092443e-01 1.08364e-11 4.48376e-11 2 2.697391767187662e-01 2.697391767172005e-01 1.56569e-12 3.51793e-10 3 -2.740653700363107e-01 -2.740653700336208e-01 2.68985e-12 3.22430e-11 ----------------------------------------------------------------------------------------------------- 11 Ca 1 -9.331178661961696e-02 -9.331178662545989e-02 5.84292e-12 5.74144e-11 2 -3.280457872469719e-01 -3.280457872384898e-01 8.48210e-12 9.80775e-10 * 3 3.776053481550514e-01 3.776053481560749e-01 1.02346e-12 2.21516e-11 ----------------------------------------------------------------------------------------------------- 12 Ca 1 1.312323672588556e-01 1.312323672656164e-01 6.76084e-12 5.06375e-11 2 3.170681799200065e-01 3.170681799208389e-01 8.32390e-13 1.60393e-10 3 2.988810733250201e-01 2.988810733382579e-01 1.32377e-11 2.50948e-11 ----------------------------------------------------------------------------------------------------- 13 Ca 1 -1.586782796257786e-01 -1.586782796336093e-01 7.83068e-12 2.38061e-11 2 -4.752031291014033e-01 -4.752031291250616e-01 2.36583e-11 1.28867e-10 3 -5.760743630742632e-01 -5.760743630708683e-01 3.39484e-12 4.63183e-11 ----------------------------------------------------------------------------------------------------- 14 Ca 1 -6.531426355583625e-02 -6.531426355007744e-02 5.75881e-12 1.89361e-11 2 1.339566621325976e-01 1.339566621308477e-01 1.74985e-12 3.99857e-11 3 1.225904032476936e-01 1.225904032507295e-01 3.03592e-12 1.55881e-11 ----------------------------------------------------------------------------------------------------- 15 Ca 1 5.744790931515542e-01 5.744790931520057e-01 4.51528e-13 1.91148e-10 2 -2.859648504193516e-01 -2.859648504198691e-01 5.17530e-13 3.84636e-11 3 1.943559556350570e-01 1.943559556433724e-01 8.31540e-12 7.49705e-10 ----------------------------------------------------------------------------------------------------- 16 Ca 1 3.521708370181424e-01 3.521708370183294e-01 1.86962e-13 3.96277e-11 2 4.545459602167932e-01 4.545459602181571e-01 1.36396e-12 6.24436e-10 3 1.710350596576192e-01 1.710350596554850e-01 2.13421e-12 1.61187e-11 ----------------------------------------------------------------------------------------------------- 17 Ca 1 -2.323904385896990e-02 -2.323904386063945e-02 1.66956e-12 1.26205e-11 2 6.725902526731452e-02 6.725902526705210e-02 2.62415e-13 2.75865e-10 3 -1.171269299262703e-01 -1.171269299262232e-01 4.71012e-14 4.71763e-11 ----------------------------------------------------------------------------------------------------- 18 Ca 1 2.726255920411659e-02 2.726255919258321e-02 1.15334e-11 6.71780e-10 2 3.209348171368028e-01 3.209348171504557e-01 1.36529e-11 4.01935e-11 3 -6.345807849204710e-02 -6.345807850487555e-02 1.28284e-11 8.79555e-10 ----------------------------------------------------------------------------------------------------- 19 Ca 1 8.003566519076177e-02 8.003566518955799e-02 1.20379e-12 1.80009e-11 2 -2.600642044525662e-01 -2.600642044495810e-01 2.98517e-12 6.72407e-12 3 -4.770262670042790e-02 -4.770262669414959e-02 6.27831e-12 5.51176e-11 ----------------------------------------------------------------------------------------------------- 20 Ca 1 1.387994300243081e-01 1.387994300187720e-01 5.53615e-12 1.73966e-11 2 2.766920752590503e-01 2.766920752498421e-01 9.20819e-12 4.95126e-10 3 -1.348681349833782e-01 -1.348681349880076e-01 4.62938e-12 5.29586e-11 ----------------------------------------------------------------------------------------------------- 21 Ca 1 -3.187592628175775e-01 -3.187592628180710e-01 4.93439e-13 1.71005e-09 * 2 1.401619109675223e-01 1.401619109496201e-01 1.79022e-11 1.61361e-11 3 1.151689527039824e-01 1.151689527171449e-01 1.31625e-11 4.13151e-10 ----------------------------------------------------------------------------------------------------- 22 Ca 1 -9.486958209382126e-02 -9.486958209374222e-02 7.90479e-14 2.93003e-10 2 5.619421284072736e-01 5.619421284199049e-01 1.26312e-11 3.92544e-11 3 5.241347139877484e-01 5.241347139913074e-01 3.55904e-12 1.04293e-10 ----------------------------------------------------------------------------------------------------- 23 Ca 1 -1.635597150095568e-01 -1.635597150142115e-01 4.65475e-12 9.63524e-12 2 2.252675713270227e-01 2.252675713269592e-01 6.35325e-14 1.29750e-11 3 -1.029757484280989e-01 -1.029757484329989e-01 4.90000e-12 8.47272e-12 ----------------------------------------------------------------------------------------------------- 24 Ca 1 2.611344424830398e-01 2.611344424762157e-01 6.82410e-12 6.05378e-11 2 2.075329974494267e-01 2.075329974471442e-01 2.28251e-12 1.59233e-10 3 -2.158380382650976e-01 -2.158380382692077e-01 4.11010e-12 3.27166e-11 ----------------------------------------------------------------------------------------------------- 25 Ca 1 -1.444294374818137e-01 -1.444294374819104e-01 9.66449e-14 1.59337e-11 2 -2.914904386681672e-01 -2.914904386558815e-01 1.22857e-11 5.18035e-11 3 1.190983628858306e-01 1.190983628940168e-01 8.18626e-12 2.76365e-11 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -2.971222653523937e-01 -2.971222653572628e-01 4.86911e-12 3.26825e-10 2 2.381265962392636e-01 2.381265962359835e-01 3.28013e-12 1.54035e-11 3 -2.435358337067286e-01 -2.435358337109123e-01 4.18368e-12 3.33609e-11 ----------------------------------------------------------------------------------------------------- 27 Ca 1 2.142961755395978e-01 2.142961755354854e-01 4.11238e-12 1.43634e-10 2 -7.097018096397777e-01 -7.097018096352165e-01 4.56124e-12 3.13614e-11 3 6.404814909484988e-02 6.404814909067896e-02 4.17091e-12 4.19092e-10 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -9.496879203391224e-02 -9.496879204255877e-02 8.64653e-12 2.91765e-11 2 1.597484468446543e-01 1.597484468493240e-01 4.66963e-12 1.92002e-09 * 3 -1.635413580417447e-01 -1.635413580422249e-01 4.80199e-13 4.35386e-11 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -5.056279143722318e-02 -5.056279144446933e-02 7.24615e-12 2.80687e-11 2 -2.691344235103009e-01 -2.691344235023294e-01 7.97151e-12 2.13994e-10 3 3.984990095068370e-01 3.984990095148819e-01 8.04490e-12 3.31594e-10 ----------------------------------------------------------------------------------------------------- 30 Ca 1 -2.186264380404512e-01 -2.186264380419477e-01 1.49653e-12 1.16460e-09 * 2 9.251163351917221e-03 9.251163355306007e-03 3.38879e-12 1.13008e-10 3 5.483911090783204e-02 5.483911090800038e-02 1.68338e-13 3.37638e-11 ----------------------------------------------------------------------------------------------------- 31 Ca 1 8.639857527659799e-03 8.639857526959869e-03 6.99930e-13 2.71433e-10 2 -2.968115804861121e-01 -2.968115804983239e-01 1.22118e-11 6.86038e-11 3 -1.103055810017106e-01 -1.103055809895711e-01 1.21395e-11 1.06124e-10 ----------------------------------------------------------------------------------------------------- 32 Ca 1 1.955995325254145e-01 1.955995325231045e-01 2.30993e-12 4.49674e-11 2 1.129085303241270e-01 1.129085303256273e-01 1.50033e-12 2.80092e-10 3 -2.677702532731658e-02 -2.677702532821263e-02 8.96051e-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 1.591095821436405e-02 1.23685e-12 3.33408e-12 2 -1.388453741478292e-01 -1.388453741491276e-01 1.29846e-12 1.55613e-11 3 3.553044648202739e-02 3.553044648226785e-02 2.40460e-13 1.48242e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 6.378147026832093e-01 6.378147026690866e-01 1.41227e-11 6.14452e-11 2 -1.400585776856700e-02 -1.400585775301701e-02 1.55500e-11 2.03644e-10 3 -5.101043538028834e-01 -5.101043538027792e-01 1.04250e-13 2.85045e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -4.385478068253404e-01 -4.385478068249377e-01 4.02733e-13 2.47899e-10 2 6.816104964457170e-04 6.816105018284492e-04 5.38273e-12 2.14449e-11 3 1.047962404257877e-01 1.047962404151633e-01 1.06244e-11 1.37768e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -4.972929736240925e-01 -4.972929736274669e-01 3.37436e-12 2.09701e-11 2 4.103511824837101e-02 4.103511822503605e-02 2.33350e-11 6.28838e-11 3 6.750130516998680e-01 6.750130517003646e-01 4.96603e-13 1.08090e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 3.307257133034477e-01 3.307257132909996e-01 1.24482e-11 2.02837e-11 2 -1.442144890049459e-01 -1.442144890001977e-01 4.74820e-12 8.29210e-11 3 -3.127972747343554e-01 -3.127972747376788e-01 3.32345e-12 6.80859e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 4.072566591364537e-02 4.072566590076238e-02 1.28830e-11 2.35673e-09 * 2 -4.706479001754574e-02 -4.706479001293185e-02 4.61389e-12 5.70134e-12 3 1.035207199733027e-01 1.035207199586283e-01 1.46744e-11 1.04342e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.719832047168050e-02 3.719832047054888e-02 1.13162e-12 1.54539e-11 2 -8.085322036918811e-02 -8.085322037212216e-02 2.93404e-12 1.61926e-10 3 -1.735295112230861e-01 -1.735295112226421e-01 4.44034e-13 4.14838e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 4.172774562288642e-03 4.172774535322015e-03 2.69666e-11 8.96575e-10 * 2 5.450591071693257e-01 5.450591071665631e-01 2.76257e-12 8.36168e-11 3 -1.853045535624364e-01 -1.853045535543024e-01 8.13399e-12 1.93227e-09 * ----------------------------------------------------------------------------------------------------- 9 Mg 1 -1.806405988262917e-01 -1.806405988341124e-01 7.82074e-12 4.97732e-11 2 -5.930691891843286e-02 -5.930691891879236e-02 3.59504e-13 5.70313e-11 3 -2.326247205126596e-01 -2.326247205070495e-01 5.61018e-12 1.12590e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.274529431618467e-01 1.274529431620261e-01 1.79440e-13 1.14853e-10 2 2.413036173302261e-01 2.413036173316389e-01 1.41273e-12 3.62465e-11 3 -4.179855611859435e-01 -4.179855611636063e-01 2.23372e-11 9.51420e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 5.305348089289927e-01 5.305348089330489e-01 4.05620e-12 3.92738e-11 2 -5.868914092735850e-01 -5.868914092794493e-01 5.86431e-12 8.28858e-10 * 3 4.595994273152050e-01 4.595994273211028e-01 5.89784e-12 4.65988e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -6.054655082818363e-01 -6.054655082759896e-01 5.84677e-12 2.45437e-11 2 5.386576115750198e-01 5.386576115748377e-01 1.82077e-13 1.65269e-11 3 1.133102811119839e-01 1.133102811130971e-01 1.11318e-12 9.66416e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 1.378600039027786e-01 1.378600039002190e-01 2.55959e-12 1.86241e-11 2 1.778784448892358e-01 1.778784448838665e-01 5.36932e-12 5.51629e-11 3 2.888767412332774e-01 2.888767412279482e-01 5.32918e-12 4.94457e-10 ----------------------------------------------------------------------------------------------------- 14 Mg 1 5.032226585553218e-02 5.032226585531328e-02 2.18901e-13 2.62267e-10 2 -5.659176989012146e-02 -5.659176988701917e-02 3.10230e-12 8.95491e-11 3 -7.670296474295939e-02 -7.670296473951869e-02 3.44069e-12 1.73709e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -2.571041897616657e-01 -2.571041897620374e-01 3.71758e-13 1.20408e-11 2 2.131835606779062e-01 2.131835606826472e-01 4.74093e-12 2.73798e-11 3 -2.156332721294028e-01 -2.156332721367442e-01 7.34138e-12 8.48945e-10 * ----------------------------------------------------------------------------------------------------- 16 Mg 1 8.863149662405281e-02 8.863149662669247e-02 2.63965e-12 6.81905e-11 2 -1.795630456575286e-01 -1.795630456561760e-01 1.35258e-12 3.09695e-11 3 1.003873282433506e-01 1.003873282465536e-01 3.20301e-12 2.37183e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -4.689225926120851e-01 -4.689225926018051e-01 1.02800e-11 5.12018e-11 2 -3.310127434408655e-01 -3.310127434400279e-01 8.37608e-13 1.58109e-10 3 5.035867819046989e-03 5.035867841700120e-03 2.26531e-11 4.41108e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 6.444598275895695e-01 6.444598275880590e-01 1.51057e-12 1.00439e-10 2 1.992324862645267e-01 1.992324862624711e-01 2.05561e-12 1.92971e-11 3 -6.423467634379096e-01 -6.423467634543834e-01 1.64737e-11 6.91112e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 1.267756808238053e-01 1.267756808354393e-01 1.16340e-11 1.25461e-10 2 -1.322196979953230e-01 -1.322196979939321e-01 1.39089e-12 2.07143e-10 3 2.697680798388526e-01 2.697680798387732e-01 7.94365e-14 4.29378e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -5.081806956783399e-01 -5.081806956738407e-01 4.49918e-12 6.41593e-11 2 -3.257927193814260e-01 -3.257927193889594e-01 7.53342e-12 4.51011e-10 3 2.804370814949572e-01 2.804370814960203e-01 1.06309e-12 4.50471e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -1.296255788698550e-01 -1.296255788698033e-01 5.17364e-14 4.58008e-11 2 -3.491365522153098e-01 -3.491365522252739e-01 9.96414e-12 1.18797e-10 3 -3.602599888571293e-01 -3.602599888504633e-01 6.66595e-12 1.20163e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 1.115595280442039e-01 1.115595280377915e-01 6.41241e-12 5.93605e-11 2 -4.177593797841542e-01 -4.177593797768312e-01 7.32303e-12 7.71970e-11 3 1.011709891531595e-01 1.011709891533372e-01 1.77705e-13 2.03450e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.704048583816198e-01 2.704048583770800e-01 4.53981e-12 9.68187e-12 2 -1.279494478036460e-01 -1.279494478008748e-01 2.77114e-12 5.60535e-12 3 4.916653099779135e-02 4.916653099430365e-02 3.48770e-12 3.84689e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -4.119829425268635e-01 -4.119829425270305e-01 1.67089e-13 2.49781e-10 2 6.224063291600972e-01 6.224063291426815e-01 1.74157e-11 1.17564e-09 * 3 3.678297736242406e-01 3.678297736201265e-01 4.11415e-12 1.67153e-09 * ----------------------------------------------------------------------------------------------------- 25 Mg 1 -4.404156447675671e-04 -4.404156481560001e-04 3.38843e-12 1.07183e-10 2 -7.433366090113683e-02 -7.433366089466829e-02 6.46853e-12 1.21570e-10 3 -2.873377388908853e-01 -2.873377388793740e-01 1.15113e-11 6.35673e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 6.240666116680665e-02 6.240666117597798e-02 9.17133e-12 1.04611e-10 2 -2.405412259709135e-01 -2.405412259708300e-01 8.34888e-14 7.22207e-11 3 2.610767466544126e-01 2.610767466642950e-01 9.88248e-12 3.09544e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 5.279679595295187e-01 5.279679595455576e-01 1.60389e-11 3.11053e-11 2 5.480248051985219e-01 5.480248052291562e-01 3.06343e-11 7.42195e-12 3 2.727098986897061e-01 2.727098986857975e-01 3.90854e-12 4.06440e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 6.463941542388635e-03 6.463941538331311e-03 4.05732e-12 4.19419e-11 2 1.058420737449104e-01 1.058420737453432e-01 4.32862e-13 4.84088e-10 3 3.725218373909116e-02 3.725218374340392e-02 4.31277e-12 7.35619e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -4.272923828647547e-01 -4.272923828400328e-01 2.47218e-11 8.17715e-11 2 -5.093996043097733e-01 -5.093996043092421e-01 5.31131e-13 1.10923e-10 3 -5.652091340723564e-01 -5.652091340855492e-01 1.31928e-11 1.80364e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 1.922447093566739e-01 1.922447093550021e-01 1.67177e-12 1.37449e-10 2 2.019708973044272e-01 2.019708972955762e-01 8.85092e-12 1.26171e-10 3 -2.167576594230095e-01 -2.167576594265329e-01 3.52340e-12 5.69266e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 1.296575797013866e-01 1.296575796970649e-01 4.32163e-12 2.06540e-11 2 1.007879200167974e-01 1.007879200224416e-01 5.64418e-12 3.06647e-10 3 3.178902477280719e-01 3.178902477343094e-01 6.23745e-12 1.27118e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.477947142406826e-01 -1.477947142413989e-01 7.16316e-13 2.19508e-10 2 2.794183247744798e-01 2.794183247588905e-01 1.55893e-11 1.22610e-09 * 3 3.532218603508838e-01 3.532218603508738e-01 9.99201e-15 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 2.316967082518529e-01 1.94153e-12 1.30746e-11 2 2.145310782717122e-01 2.145310782712790e-01 4.33265e-13 2.67616e-11 3 1.405824444405343e-01 1.405824444288076e-01 1.17267e-11 5.93206e-11 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -2.193431016258980e-01 -2.193431016207645e-01 5.13350e-12 1.71365e-11 2 -1.343592319035095e-01 -1.343592319040943e-01 5.84810e-13 8.78426e-11 3 2.235009301498886e-01 2.235009301529055e-01 3.01695e-12 1.47123e-11 ----------------------------------------------------------------------------------------------------- 3 Ca 1 -4.175038176340314e-01 -4.175038176550394e-01 2.10080e-11 1.14467e-10 2 1.794918539651391e-01 1.794918539640670e-01 1.07214e-12 6.53579e-10 3 1.527087529438970e-01 1.527087529262861e-01 1.76109e-11 2.62284e-11 ----------------------------------------------------------------------------------------------------- 4 Ca 1 3.899028297237853e-01 3.899028297245337e-01 7.48457e-13 1.41218e-10 2 -4.666291086622318e-02 -4.666291086018602e-02 6.03716e-12 5.52463e-11 3 1.712306429437423e-01 1.712306429444884e-01 7.46070e-13 4.64845e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -8.123628324148863e-01 -8.123628324144029e-01 4.83391e-13 4.33853e-11 2 -4.388016797442231e-01 -4.388016797495484e-01 5.32530e-12 2.11567e-11 3 -5.955226633737434e-01 -5.955226633742349e-01 4.91496e-13 8.29178e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 3.823203318990209e-01 3.823203318602191e-01 3.88019e-11 1.97031e-10 2 1.204614171000790e+00 1.204614170994494e+00 6.29519e-12 8.81548e-11 3 -5.750303101815034e-01 -5.750303102054581e-01 2.39547e-11 3.37048e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 8.968491995975246e-01 8.968491995997552e-01 2.23055e-12 3.05402e-11 2 -9.882114513950103e-01 -9.882114513826556e-01 1.23547e-11 5.18474e-12 3 1.311178106230257e+00 1.311178106222158e+00 8.09863e-12 1.43840e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -3.768086964884898e-01 -3.768086964699024e-01 1.85874e-11 1.75157e-10 2 1.130098044794464e+00 1.130098044792027e+00 2.43738e-12 8.82596e-11 3 3.783082464374004e-01 3.783082464438632e-01 6.46283e-12 2.16032e-10 ----------------------------------------------------------------------------------------------------- 9 Ca 1 3.688739516355349e-01 3.688739516339363e-01 1.59861e-12 2.13126e-11 2 4.720488850316849e-02 4.720488850094787e-02 2.22063e-12 2.21409e-11 3 3.772245855437676e-01 3.772245855451037e-01 1.33610e-12 1.43718e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.895264494714987e-01 1.895264494771328e-01 5.63410e-12 1.83473e-11 2 4.883311711997489e-01 4.883311712157005e-01 1.59516e-11 3.77525e-11 3 -5.270885493072565e-01 -5.270885493126310e-01 5.37459e-12 4.79294e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.957513412112700e-01 -1.957513412121873e-01 9.17350e-13 2.74904e-10 2 -7.100635760597799e-01 -7.100635760577019e-01 2.07800e-12 6.95253e-09 * 3 4.863272525560193e-01 4.863272525712795e-01 1.52602e-11 2.81140e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -2.914242804278532e-01 -2.914242804296351e-01 1.78185e-12 1.31482e-11 2 -1.045847028088165e-01 -1.045847028119103e-01 3.09379e-12 3.26770e-11 3 3.179480904025465e-01 3.179480904057123e-01 3.16575e-12 5.90096e-11 ----------------------------------------------------------------------------------------------------- 13 Ca 1 3.632237037764301e-01 3.632237037805843e-01 4.15418e-12 5.62037e-11 2 -3.752381620495684e-01 -3.752381620490993e-01 4.69069e-13 5.42830e-11 3 3.954841403947731e-01 3.954841403939243e-01 8.48877e-13 4.42996e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -2.281179146272366e-01 -2.281179146264801e-01 7.56450e-13 5.77267e-10 2 -2.027199473000153e-01 -2.027199472909129e-01 9.10239e-12 2.00372e-10 3 1.884671796805073e-01 1.884671796837102e-01 3.20291e-12 1.37900e-10 ----------------------------------------------------------------------------------------------------- 15 Ca 1 -3.610584914167540e-01 -3.610584914237154e-01 6.96143e-12 2.27355e-10 2 -1.586779909867075e-01 -1.586779909867169e-01 9.46465e-15 5.12518e-10 3 5.880491967150733e-02 5.880491965339783e-02 1.81095e-11 3.61595e-11 ----------------------------------------------------------------------------------------------------- 16 Ca 1 -3.552391661445100e-01 -3.552391661281852e-01 1.63247e-11 5.76471e-11 2 -1.094961254237023e-01 -1.094961254557577e-01 3.20554e-11 4.32814e-11 3 -3.722043082209798e-01 -3.722043082244912e-01 3.51141e-12 6.65887e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 2.103840349141615e-01 2.103840349125854e-01 1.57607e-12 8.02702e-11 2 -2.471729226220754e-01 -2.471729226212680e-01 8.07354e-13 1.55428e-11 3 -5.564596387782528e-01 -5.564596387940920e-01 1.58392e-11 1.85826e-10 ----------------------------------------------------------------------------------------------------- 18 Ca 1 1.593666549198250e-01 1.593666549071865e-01 1.26385e-11 7.19951e-11 2 2.637093481571796e-01 2.637093481638150e-01 6.63541e-12 9.64065e-10 * 3 2.260836589270943e-01 2.260836589312295e-01 4.13522e-12 3.58047e-11 ----------------------------------------------------------------------------------------------------- 19 Ca 1 2.993402642473339e-02 2.993402642469744e-02 3.59573e-14 7.46697e-11 2 1.775571457344771e-01 1.775571457345629e-01 8.58202e-14 1.31542e-11 3 -2.678650658084137e-01 -2.678650658018789e-01 6.53483e-12 6.53170e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.641907477353835e-01 -1.641907477199332e-01 1.54503e-11 4.81403e-11 2 -1.383638523397951e-02 -1.383638523738368e-02 3.40417e-12 4.43654e-11 3 2.176813187099099e-01 2.176813187170962e-01 7.18625e-12 3.44248e-10 ----------------------------------------------------------------------------------------------------- 21 Ca 1 9.687759456586595e-02 9.687759456240680e-02 3.45915e-12 4.13496e-11 2 -2.874519647584970e-01 -2.874519647736095e-01 1.51125e-11 6.30499e-11 3 -4.550727662782636e-01 -4.550727662839147e-01 5.65115e-12 2.82728e-11 ----------------------------------------------------------------------------------------------------- 22 Ca 1 -1.820935283947531e-01 -1.820935283999134e-01 5.16032e-12 1.66095e-09 * 2 1.562174063685746e-01 1.562174063784384e-01 9.86380e-12 3.38831e-10 3 -4.257913579398589e-01 -4.257913579462432e-01 6.38428e-12 8.49565e-12 ----------------------------------------------------------------------------------------------------- 23 Mg 1 6.689788611699751e-01 6.689788611647224e-01 5.25269e-12 6.71341e-12 2 -8.407875999725378e-01 -8.407875999784131e-01 5.87530e-12 7.03719e-11 3 -9.165044946750327e-02 -9.165044946542734e-02 2.07592e-12 1.64941e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.106295705033546e+00 -1.106295705016843e+00 1.67033e-11 4.45386e-09 * 2 1.235163403530958e+00 1.235163403530850e+00 1.08358e-13 4.05096e-09 * 3 2.377385957657535e-01 2.377385958125423e-01 4.67888e-11 8.99193e-11 ----------------------------------------------------------------------------------------------------- 25 Ca 1 2.907034121462505e-01 2.907034121372084e-01 9.04216e-12 8.01861e-11 2 -6.486110057531835e-02 -6.486110056763224e-02 7.68612e-12 5.37906e-11 3 -4.187818265022598e-01 -4.187818264977608e-01 4.49901e-12 4.73327e-10 ----------------------------------------------------------------------------------------------------- 26 Ca 1 6.779888579572974e-02 6.779888582313832e-02 2.74086e-11 1.53000e-10 2 -3.037829100628306e-01 -3.037829100634572e-01 6.26610e-13 5.31422e-11 3 2.228014314704253e-01 2.228014314669497e-01 3.47564e-12 2.42359e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 7.977765720502138e-01 7.977765720351259e-01 1.50879e-11 3.42701e-11 2 -1.295573302818756e-01 -1.295573302823316e-01 4.56024e-13 6.39609e-11 3 -3.535921101479764e-01 -3.535921101484046e-01 4.28158e-13 2.41988e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -2.700800000727751e-01 -2.700800000675950e-01 5.18002e-12 1.89654e-11 2 4.722221834598841e-01 4.722221834824801e-01 2.25959e-11 2.69770e-10 3 -1.297890514684692e-01 -1.297890514722424e-01 3.77315e-12 1.89160e-10 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -2.348332310139071e-01 -2.348332310150095e-01 1.10237e-12 2.99703e-10 2 -3.307790581848238e-01 -3.307790581897631e-01 4.93927e-12 2.03916e-09 * 3 -1.881945218513996e-01 -1.881945218745171e-01 2.31175e-11 1.98832e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.832594807591714e-01 7.832594807540701e-01 5.10125e-12 1.93113e-10 2 -1.675899589766293e-01 -1.675899589803063e-01 3.67709e-12 1.07836e-10 3 -3.671480232536063e-01 -3.671480232520566e-01 1.54970e-12 3.37197e-11 ----------------------------------------------------------------------------------------------------- 31 Ca 1 -1.993944923412940e-01 -1.993944923584202e-01 1.71262e-11 7.53396e-11 2 1.494967461262667e-01 1.494967461368065e-01 1.05398e-11 4.30881e-11 3 -3.207395127809044e-01 -3.207395127814691e-01 5.64715e-13 4.38342e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -5.129753505209277e-01 -5.129753505132434e-01 7.68430e-12 8.05791e-11 2 -6.400243190623969e-02 -6.400243190797482e-02 1.73513e-12 1.00391e-10 3 5.388598590923682e-01 5.388598590899607e-01 2.40752e-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 = ----------------------- = 4.04263e-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.