!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 Supported species : Mo S 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 = Mo | a0 = 3.43752574921 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -2.498138847250256e+00 -2.498138847251789e+00 1.53255e-12 3.68505e-12 2 -3.931826968953257e+00 -3.931826968952447e+00 8.09575e-13 8.08420e-12 3 -4.513772283300400e+00 -4.513772283298946e+00 1.45484e-12 5.56977e-12 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -3.450899820304031e+00 -3.450899820304816e+00 7.85150e-13 7.72715e-14 2 9.746463068671943e+00 9.746463068672044e+00 1.01252e-13 2.40234e-11 3 -3.098815085363754e+00 -3.098815085360846e+00 2.90878e-12 1.17462e-11 ----------------------------------------------------------------------------------------------------- 3 Mo 1 2.465566657152930e+00 2.465566657152091e+00 8.39329e-13 2.58273e-11 2 -3.564112626020894e+00 -3.564112626020862e+00 3.19744e-14 1.87024e-11 3 7.633410076861258e-01 7.633410076875257e-01 1.39988e-12 2.08423e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -2.865234610324131e+00 -2.865234610325846e+00 1.71552e-12 8.35199e-12 2 3.374232110930441e+00 3.374232110929732e+00 7.08766e-13 1.56930e-10 * 3 3.894237615444297e+00 3.894237615442588e+00 1.70930e-12 8.75877e-12 ----------------------------------------------------------------------------------------------------- 5 Mo 1 5.651219006300336e+00 5.651219006298377e+00 1.95932e-12 9.03189e-12 2 -9.046243207088425e+00 -9.046243207087649e+00 7.76268e-13 2.89937e-11 3 -1.928687444002841e+00 -1.928687443999720e+00 3.12061e-12 1.14382e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 2.098923979725695e+00 2.098923979724138e+00 1.55698e-12 1.11515e-11 2 2.222203973621169e+00 2.222203973622131e+00 9.61453e-13 1.62932e-11 3 -3.576034475340320e+00 -3.576034475339307e+00 1.01297e-12 1.04938e-12 ----------------------------------------------------------------------------------------------------- 7 Mo 1 9.405951243612984e+00 9.405951243609387e+00 3.59712e-12 6.33626e-12 2 -1.246883820399610e+01 -1.246883820399797e+01 1.86162e-12 1.72093e-11 3 -1.472943484722785e+01 -1.472943484722797e+01 1.22569e-13 2.02913e-11 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -1.139531746443759e+01 -1.139531746443857e+01 9.80549e-13 8.36309e-12 2 -8.626468895656294e-01 -8.626468895612069e-01 4.42246e-12 1.66189e-11 3 5.997742411095979e-01 5.997742411072523e-01 2.34557e-12 3.71791e-12 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -5.117415234390728e+00 -5.117415234392183e+00 1.45572e-12 9.11093e-12 2 -6.040440462334243e+00 -6.040440462332678e+00 1.56497e-12 2.54063e-11 3 -8.857769329476476e+00 -8.857769329478884e+00 2.40874e-12 1.96945e-11 ----------------------------------------------------------------------------------------------------- 10 Mo 1 1.749393244788976e+00 1.749393244788576e+00 4.00568e-13 1.13285e-11 2 7.827640848344417e+00 7.827640848347709e+00 3.29248e-12 2.79634e-11 3 -7.888653049621060e+00 -7.888653049619781e+00 1.27898e-12 9.16511e-12 ----------------------------------------------------------------------------------------------------- 11 Mo 1 9.902848166260521e+00 9.902848166255339e+00 5.18163e-12 9.86233e-12 2 -9.141894750373989e+00 -9.141894750372952e+00 1.03739e-12 2.10676e-11 3 2.066674129218790e+00 2.066674129219100e+00 3.09530e-13 7.43094e-12 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -6.369459437678602e+00 -6.369459437686215e+00 7.61347e-12 2.40279e-11 2 8.894187046950369e+00 8.894187046947776e+00 2.59348e-12 5.65059e-12 3 3.182928489345809e+00 3.182928489341382e+00 4.42668e-12 5.50582e-12 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -7.309543802035026e+00 -7.309543802031420e+00 3.60600e-12 4.22098e-11 2 -8.177612085493836e+00 -8.177612085492656e+00 1.17950e-12 1.14539e-11 3 -1.586698363117847e+01 -1.586698363118173e+01 3.26672e-12 4.36113e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 3.865338868384622e+00 3.865338868382973e+00 1.64979e-12 6.55889e-11 2 4.900898402129853e+00 4.900898402127547e+00 2.30571e-12 5.87299e-11 3 -3.544047913378499e+00 -3.544047913377568e+00 9.31255e-13 1.68363e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 1.569435226232991e+01 1.569435226231716e+01 1.27489e-11 2.71569e-11 2 -5.826619481918328e+00 -5.826619481920425e+00 2.09699e-12 2.45395e-11 3 4.436219882219024e+00 4.436219882219262e+00 2.37144e-13 3.05356e-12 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -7.869269060703569e-01 -7.869269060695167e-01 8.40217e-13 1.71378e-11 2 1.233569452830759e+01 1.233569452830743e+01 1.58096e-13 3.06226e-11 3 5.666209423978250e+00 5.666209423976914e+00 1.33582e-12 9.45022e-12 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -6.910123824451530e+00 -6.910123824450630e+00 8.99725e-13 2.66542e-11 2 -3.924746213604649e+00 -3.924746213614209e+00 9.55946e-12 1.26685e-11 3 -3.533056298963078e+00 -3.533056298964430e+00 1.35136e-12 2.10454e-12 ----------------------------------------------------------------------------------------------------- 18 Mo 1 4.031859673427640e+00 4.031859673425884e+00 1.75593e-12 2.32907e-11 2 8.459988947852620e+00 8.459988947854603e+00 1.98241e-12 1.66818e-11 3 -4.146754507504627e+00 -4.146754507503552e+00 1.07558e-12 4.01821e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 4.807757222890654e+00 4.807757222884347e+00 6.30695e-12 3.20064e-11 2 -6.875858093072218e+00 -6.875858093073691e+00 1.47260e-12 1.07008e-11 3 4.221981577440748e+00 4.221981577441008e+00 2.60236e-13 5.97815e-11 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -3.442374744800114e+00 -3.442374744804279e+00 4.16511e-12 5.66969e-12 2 5.852750260008846e+00 5.852750260008929e+00 8.34888e-14 8.40572e-12 3 3.655337431121513e+00 3.655337431121230e+00 2.83773e-13 1.83480e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -1.164046424008077e+01 -1.164046424008192e+01 1.14930e-12 7.10898e-12 2 -5.917901517577715e+00 -5.917901517580523e+00 2.80842e-12 3.96536e-11 3 8.738609805200955e+00 8.738609805205318e+00 4.36273e-12 6.97931e-12 ----------------------------------------------------------------------------------------------------- 22 Mo 1 7.364016977960133e+00 7.364016977959140e+00 9.92983e-13 1.66205e-11 2 1.370436545405173e+01 1.370436545405175e+01 2.66454e-14 1.18359e-11 3 6.655757609422259e+00 6.655757609421078e+00 1.18039e-12 1.09583e-11 ----------------------------------------------------------------------------------------------------- 23 Mo 1 9.536899941358028e-01 9.536899941382019e-01 2.39908e-12 2.77498e-11 2 -1.925485789653647e+00 -1.925485789657968e+00 4.32099e-12 9.98446e-12 3 4.645319050826114e+00 4.645319050824930e+00 1.18394e-12 1.12648e-11 ----------------------------------------------------------------------------------------------------- 24 Mo 1 1.569124067706220e+00 1.569124067710421e+00 4.20042e-12 2.00480e-11 2 3.088938511965721e+00 3.088938511966412e+00 6.90559e-13 3.33644e-12 3 1.846207004098409e+00 1.846207004098534e+00 1.25233e-13 1.26361e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -8.601621619493127e+00 -8.601621619482055e+00 1.10720e-11 3.91864e-12 2 -5.979931359375372e+00 -5.979931359374961e+00 4.10338e-13 2.89351e-11 3 5.884583083862729e+00 5.884583083865803e+00 3.07399e-12 1.64215e-11 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -1.867651278624367e+00 -1.867651278618590e+00 5.77693e-12 2.45832e-11 2 9.591623477034467e+00 9.591623477039683e+00 5.21538e-12 1.53033e-11 3 -6.258176125429065e+00 -6.258176125429679e+00 6.13731e-13 7.75646e-12 ----------------------------------------------------------------------------------------------------- 27 Mo 1 5.261693383955848e+00 5.261693383954482e+00 1.36602e-12 1.76490e-11 2 -1.581951872555795e+01 -1.581951872555658e+01 1.37312e-12 1.08731e-11 3 4.977859487554696e+00 4.977859487552871e+00 1.82521e-12 8.33449e-11 * ----------------------------------------------------------------------------------------------------- 28 Mo 1 -1.095085023744521e+01 -1.095085023744612e+01 9.09495e-13 2.09965e-11 2 9.159686896966090e+00 9.159686896971152e+00 5.06262e-12 6.51816e-11 3 2.253087188058211e+00 2.253087188056722e+00 1.48814e-12 4.30078e-11 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -6.394685045916182e+00 -6.394685045918575e+00 2.39275e-12 4.04743e-12 2 -8.657010849313068e+00 -8.657010849312398e+00 6.69687e-13 1.71418e-11 3 1.224032391323211e+00 1.224032391326183e+00 2.97296e-12 1.52918e-11 ----------------------------------------------------------------------------------------------------- 30 Mo 1 4.183915964464378e+00 4.183915964454158e+00 1.02203e-11 3.55707e-11 2 7.332951677782791e+00 7.332951677785235e+00 2.44338e-12 3.52021e-11 3 1.606067123729250e+00 1.606067123728377e+00 8.72413e-13 2.09777e-11 ----------------------------------------------------------------------------------------------------- 31 Mo 1 6.950734672930391e+00 6.950734672929833e+00 5.57776e-13 6.36913e-12 2 -5.632803398637421e+00 -5.632803398624106e+00 1.33147e-11 1.55778e-11 3 5.026258240143009e+00 5.026258240144125e+00 1.11644e-12 2.48388e-11 ----------------------------------------------------------------------------------------------------- 32 Mo 1 3.644321727274974e+00 3.644321727277906e+00 2.93188e-12 1.45248e-11 2 7.301865417918709e+00 7.301865417920091e+00 1.38201e-12 1.23128e-11 3 6.597700209003452e+00 6.597700209002324e+00 1.12710e-12 3.03846e-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 dicontinuities. Maximum error obtained for particle = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 5.12662e-12 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 = S | a0 = 4.5103225708 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 -2.307386232395337e+01 -2.307386232395420e+01 8.24230e-13 6.23146e-11 2 -2.305056684380232e+01 -2.305056684380421e+01 1.89004e-12 1.65478e-10 3 -2.422965341634447e+01 -2.422965341635135e+01 6.88161e-12 1.63176e-11 ----------------------------------------------------------------------------------------------------- 2 S 1 -9.060600577938320e+00 -9.060600577934149e+00 4.17089e-12 1.81153e-11 2 -6.562857767512769e+01 -6.562857767511993e+01 7.75913e-12 1.53548e-10 3 -6.269971374481956e+01 -6.269971374481420e+01 5.35749e-12 1.00428e-10 ----------------------------------------------------------------------------------------------------- 3 S 1 -6.392918747822142e+01 -6.392918747821369e+01 7.73070e-12 3.74030e-11 2 -7.742343333335511e+01 -7.742343333335950e+01 4.39115e-12 2.07592e-10 3 -5.697921542239114e+01 -5.697921542238944e+01 1.70530e-12 1.97602e-10 ----------------------------------------------------------------------------------------------------- 4 S 1 -9.327819488693680e+01 -9.327819488692963e+01 7.17648e-12 2.83364e-11 2 8.534712155721243e+00 8.534712155677751e+00 4.34923e-11 1.41959e-10 3 -2.694846028659633e+01 -2.694846028658630e+01 1.00329e-11 1.05619e-10 ----------------------------------------------------------------------------------------------------- 5 S 1 4.206332230065650e-01 4.206332230087428e-01 2.17787e-12 2.61295e-11 2 -2.951619144332587e+01 -2.951619144331956e+01 6.30962e-12 1.69251e-11 3 -3.140190842007569e+01 -3.140190842008635e+01 1.06652e-11 1.65327e-08 * ----------------------------------------------------------------------------------------------------- 6 S 1 4.284162664311174e+01 4.284162664311113e+01 6.11067e-13 5.05764e-11 2 -9.471913042109444e+00 -9.471913042112460e+00 3.01625e-12 3.72768e-11 3 -3.644019459093258e+01 -3.644019459092839e+01 4.18510e-12 1.42101e-10 ----------------------------------------------------------------------------------------------------- 7 S 1 3.932270235635433e+01 3.932270235635030e+01 4.02878e-12 6.92140e-11 2 -7.189116828907184e+01 -7.189116828906886e+01 2.98428e-12 1.70203e-10 3 -5.328649248849760e+01 -5.328649248847551e+01 2.20908e-11 8.32543e-11 ----------------------------------------------------------------------------------------------------- 8 S 1 2.816161917657171e+02 2.816161917657046e+02 1.25056e-11 4.50086e-10 2 -1.042420640917206e+02 -1.042420640917262e+02 5.59908e-12 1.71823e-10 3 -1.861951593047262e+02 -1.861951593047000e+02 2.61480e-11 1.79881e-10 ----------------------------------------------------------------------------------------------------- 9 S 1 -8.767503074647229e+01 -8.767503074647188e+01 4.12115e-13 5.96003e-11 2 7.321012020510874e+00 7.321012020509690e+00 1.18483e-12 4.21821e-10 3 -2.497709247673918e+01 -2.497709247672614e+01 1.30385e-11 4.33332e-10 ----------------------------------------------------------------------------------------------------- 10 S 1 4.737256748286513e+00 4.737256748304660e+00 1.81473e-11 1.14114e-10 2 5.510348685152241e+01 5.510348685152857e+01 6.15330e-12 1.01707e-10 3 -5.416333865554763e+01 -5.416333865555931e+01 1.16813e-11 7.26246e-11 ----------------------------------------------------------------------------------------------------- 11 S 1 -3.442496394930262e+01 -3.442496394929360e+01 9.01679e-12 9.50706e-12 2 2.733026677842755e+01 2.733026677848745e+01 5.98952e-11 3.32349e-10 3 -1.906272608438023e+01 -1.906272608436997e+01 1.02638e-11 1.72965e-09 * ----------------------------------------------------------------------------------------------------- 12 S 1 -6.575830266812750e+01 -6.575830266812955e+01 2.04636e-12 2.66809e-10 2 5.967332532356507e+01 5.967332532360210e+01 3.70335e-11 8.65299e-11 3 -2.084410613965536e+01 -2.084410613968707e+01 3.17151e-11 3.78073e-10 ----------------------------------------------------------------------------------------------------- 13 S 1 3.418136483504549e+01 3.418136483505082e+01 5.32907e-12 2.43681e-10 2 7.441404176066758e+00 7.441404176089611e+00 2.28528e-11 2.67509e-10 3 -8.077813708984870e+01 -8.077813708983476e+01 1.39408e-11 1.41853e-10 ----------------------------------------------------------------------------------------------------- 14 S 1 9.293501326258649e+01 9.293501326259479e+01 8.29914e-12 1.20039e-10 2 1.584690824459744e+02 1.584690824458878e+02 8.65441e-11 4.42213e-10 3 -1.871558369741780e+02 -1.871558369742632e+02 8.51230e-11 1.37589e-10 ----------------------------------------------------------------------------------------------------- 15 S 1 5.164534376296957e+01 5.164534376290273e+01 6.68336e-11 4.25281e-10 2 -2.032883045582901e+02 -2.032883045582659e+02 2.42153e-11 1.67518e-10 3 8.562899695630047e+01 8.562899695627775e+01 2.27232e-11 5.38734e-10 ----------------------------------------------------------------------------------------------------- 16 S 1 -4.463684324438100e+01 -4.463684324437932e+01 1.67688e-12 1.57972e-09 * 2 1.204105012536346e+02 1.204105012537057e+02 7.11111e-11 1.40858e-10 3 1.792585390712100e+00 1.792585390751504e+00 3.94038e-11 5.38386e-10 ----------------------------------------------------------------------------------------------------- 17 S 1 -4.895710523234243e+01 -4.895710523236551e+01 2.30855e-11 5.15193e-10 2 -4.026426330244789e+01 -4.026426330245695e+01 9.06653e-12 3.40961e-10 3 2.749999472544921e+01 2.749999472543662e+01 1.25873e-11 2.96787e-10 ----------------------------------------------------------------------------------------------------- 18 S 1 -2.109615946029846e+02 -2.109615946029820e+02 2.58638e-12 4.29736e-10 2 1.019844657762676e+02 1.019844657762187e+02 4.89564e-11 4.31243e-10 3 2.454674993837070e+02 2.454674993837849e+02 7.78755e-11 1.04080e-10 ----------------------------------------------------------------------------------------------------- 19 S 1 -4.945796117206836e+00 -4.945796117224140e+00 1.73044e-11 1.12373e-10 2 -2.274468588591742e+01 -2.274468588592040e+01 2.98428e-12 1.09768e-10 3 2.624164749871667e+01 2.624164749874653e+01 2.98641e-11 2.04672e-11 ----------------------------------------------------------------------------------------------------- 20 S 1 -2.986229494711575e+01 -2.986229494713267e+01 1.69216e-11 5.06191e-11 2 -2.579690723922134e+01 -2.579690723917842e+01 4.29274e-11 3.80560e-10 3 4.018003333245082e+01 4.018003333240925e+01 4.15668e-11 2.66979e-10 ----------------------------------------------------------------------------------------------------- 21 S 1 6.495227731984231e+01 6.495227731981748e+01 2.48264e-11 3.67010e-10 2 -7.255431389287422e+01 -7.255431389290948e+01 3.52571e-11 8.60894e-11 3 6.966632130675433e+01 6.966632130674873e+01 5.59908e-12 2.31267e-10 ----------------------------------------------------------------------------------------------------- 22 S 1 4.156643622912499e+01 4.156643622913178e+01 6.79279e-12 1.77778e-10 2 3.918930442128826e+01 3.918930442127073e+01 1.75291e-11 2.00785e-10 3 5.682607820339960e+01 5.682607820342263e+01 2.30216e-11 2.08965e-09 * ----------------------------------------------------------------------------------------------------- 23 S 1 8.393301091399861e+00 8.393301091363051e+00 3.68097e-11 1.99247e-10 2 -1.886448016761455e+01 -1.886448016768693e+01 7.23794e-11 1.67841e-10 3 2.525151563088012e+01 2.525151563081537e+01 6.47518e-11 3.32072e-11 ----------------------------------------------------------------------------------------------------- 24 S 1 1.442223884710194e+01 1.442223884710943e+01 7.48734e-12 3.37901e-09 * 2 -7.007301238764157e+01 -7.007301238773910e+01 9.75291e-11 2.94321e-10 3 5.787883276268078e+01 5.787883276267566e+01 5.12301e-12 8.13856e-11 ----------------------------------------------------------------------------------------------------- 25 S 1 -1.075017520710941e+02 -1.075017520710375e+02 5.66303e-11 1.54529e-10 2 -2.279748794998639e+01 -2.279748795003169e+01 4.53078e-11 2.87930e-10 3 -3.112818759717530e+01 -3.112818759715270e+01 2.26024e-11 2.89933e-10 ----------------------------------------------------------------------------------------------------- 26 S 1 1.759552479438049e+01 1.759552479447851e+01 9.80123e-11 5.74330e-09 * 2 1.178607059243066e+02 1.178607059243357e+02 2.91607e-11 3.16305e-10 3 -3.357368345169182e+01 -3.357368345164680e+01 4.50200e-11 4.16456e-10 ----------------------------------------------------------------------------------------------------- 27 S 1 -8.548051458085508e+00 -8.548051458119009e+00 3.35003e-11 3.89347e-10 2 -1.521768407386597e+01 -1.521768407383625e+01 2.97220e-11 4.99323e-10 3 1.214245803916018e+02 1.214245803915863e+02 1.54614e-11 8.89415e-10 ----------------------------------------------------------------------------------------------------- 28 S 1 -2.704798990136331e+01 -2.704798990136441e+01 1.09779e-12 2.66240e-11 2 3.467123032766599e+01 3.467123032761805e+01 4.79332e-11 1.53491e-10 3 3.669146204706926e+01 3.669146204703073e+01 3.85327e-11 1.71553e-10 ----------------------------------------------------------------------------------------------------- 29 S 1 -4.275866461363431e+02 -4.275866461365533e+02 2.10264e-10 2.66937e-10 2 -1.130202955174396e+02 -1.130202955174963e+02 5.67155e-11 1.64064e-10 3 -4.572414681922666e+02 -4.572414681923921e+02 1.25510e-10 2.45393e-10 ----------------------------------------------------------------------------------------------------- 30 S 1 1.074225941736165e+02 1.074225941736265e+02 9.93339e-12 3.99794e-10 2 1.640814950693972e+02 1.640814950694308e+02 3.35945e-11 3.80368e-10 3 1.287201072039193e+01 1.287201072039344e+01 1.51346e-12 3.04800e-10 ----------------------------------------------------------------------------------------------------- 31 S 1 4.745630398196860e+02 4.745630398196881e+02 2.10321e-12 5.65763e-10 2 2.489324488337473e+01 2.489324488333672e+01 3.80069e-11 1.27095e-10 3 5.307089950421334e+02 5.307089950420608e+02 7.26459e-11 6.76437e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 1.063267146963915e+01 1.063267146964010e+01 9.53904e-13 2.42853e-10 2 5.888111228608867e+01 5.888111228612298e+01 3.43192e-11 1.18483e-10 3 4.897482094361895e+01 4.897482094362004e+01 1.08713e-12 2.44384e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 2.19816e-11 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 = Mo S | a0 = 3.92203850568 | (Configuration in file "config-MoS.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 2.908362482520241e+00 2.908362482520725e+00 4.84057e-13 4.97380e-12 2 2.650764113898653e+00 2.650764113900018e+00 1.36557e-12 1.52900e-12 3 2.882126334097650e+00 2.882126334097625e+00 2.48690e-14 1.23768e-11 ----------------------------------------------------------------------------------------------------- 2 S 1 -1.462975749390925e+00 -1.462975749396202e+00 5.27711e-12 1.77036e-11 2 1.356817687832423e+00 1.356817687835391e+00 2.96807e-12 2.10882e-11 3 -1.861824443443081e+00 -1.861824443445689e+00 2.60791e-12 9.11045e-11 ----------------------------------------------------------------------------------------------------- 3 S 1 -6.547637353099798e-01 -6.547637353112445e-01 1.26477e-12 2.87859e-11 2 -1.326834488477777e+00 -1.326834488477374e+00 4.03233e-13 2.31057e-11 3 -1.018835273362276e+00 -1.018835273361796e+00 4.79838e-13 1.16534e-10 * ----------------------------------------------------------------------------------------------------- 4 S 1 -2.306377715378134e-01 -2.306377715381300e-01 3.16608e-13 1.73084e-12 2 -1.249862384399174e+00 -1.249862384402236e+00 3.06200e-12 1.42177e-11 3 -2.464418107820481e+00 -2.464418107822909e+00 2.42828e-12 2.37432e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -2.454064684396281e+00 -2.454064684395903e+00 3.77476e-13 5.99076e-13 2 2.686805895692902e+00 2.686805895695470e+00 2.56817e-12 3.83071e-12 3 2.851992330864558e+00 2.851992330866609e+00 2.05125e-12 2.03704e-12 ----------------------------------------------------------------------------------------------------- 6 S 1 9.182008697618190e-01 9.182008697642227e-01 2.40363e-12 3.59693e-11 2 -1.860502152085789e+00 -1.860502152087040e+00 1.25100e-12 1.20957e-11 3 4.124554617757431e-01 4.124554617753192e-01 4.23883e-13 1.49109e-11 ----------------------------------------------------------------------------------------------------- 7 Mo 1 -1.961011675601560e+00 -1.961011675602763e+00 1.20282e-12 3.44853e-11 2 1.687938458777702e+00 1.687938458777618e+00 8.41549e-14 1.46987e-11 3 -1.286531101864422e+00 -1.286531101862401e+00 2.02061e-12 1.13622e-11 ----------------------------------------------------------------------------------------------------- 8 S 1 2.298667929270215e+00 2.298667929270446e+00 2.30926e-13 2.10538e-11 2 -4.664283471915513e-01 -4.664283471908401e-01 7.11209e-13 1.57719e-11 3 8.979765090228592e-01 8.979765090163965e-01 6.46272e-12 1.88111e-11 ----------------------------------------------------------------------------------------------------- 9 Mo 1 1.623075825283865e+00 1.623075825284502e+00 6.36824e-13 1.87881e-11 2 -4.960492035652807e+00 -4.960492035659378e+00 6.57074e-12 9.59055e-12 3 1.619965169919767e+00 1.619965169912482e+00 7.28506e-12 3.86002e-11 ----------------------------------------------------------------------------------------------------- 10 Mo 1 5.157150199650429e+00 5.157150199651650e+00 1.22036e-12 3.05551e-11 2 -1.143263706750556e+00 -1.143263706748927e+00 1.62914e-12 2.21481e-11 3 1.224668064543555e+00 1.224668064544731e+00 1.17595e-12 1.91707e-11 ----------------------------------------------------------------------------------------------------- 11 S 1 -2.829847000768159e+00 -2.829847000772720e+00 4.56124e-12 8.94085e-12 2 -3.293460000404691e+00 -3.293460000404298e+00 3.92131e-13 7.37987e-12 3 -4.922443791555310e+00 -4.922443791562769e+00 7.45981e-12 2.01013e-11 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -1.345866122808259e+00 -1.345866122810109e+00 1.84941e-12 5.26950e-11 2 -1.376201429602297e+00 -1.376201429613664e+00 1.13665e-11 3.00038e-11 3 2.877289744117582e+00 2.877289744112724e+00 4.85789e-12 1.41291e-10 * ----------------------------------------------------------------------------------------------------- 13 S 1 -1.272480249360136e-01 -1.272480249357691e-01 2.44499e-13 3.52070e-11 2 1.244909976767794e+00 1.244909976772145e+00 4.35096e-12 6.01896e-12 3 -1.769956213358815e+00 -1.769956213357635e+00 1.17995e-12 3.17544e-11 ----------------------------------------------------------------------------------------------------- 14 S 1 6.086916762271030e-01 6.086916762265295e-01 5.73430e-13 1.03419e-11 2 -1.260968865949129e+00 -1.260968865949559e+00 4.29656e-13 9.35407e-12 3 1.234054921121211e+00 1.234054921121573e+00 3.62377e-13 2.25431e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 -4.103897238225645e+00 -4.103897238224722e+00 9.23706e-13 3.45857e-11 2 -2.792415069601518e+00 -2.792415069597199e+00 4.31877e-12 9.76152e-12 3 -5.258840241230621e+00 -5.258840241234091e+00 3.46922e-12 1.30678e-11 ----------------------------------------------------------------------------------------------------- 16 S 1 1.597930328630491e+00 1.597930328623367e+00 7.12475e-12 1.28152e-10 * 2 4.976137174584775e+00 4.976137174584634e+00 1.40332e-13 2.31068e-11 3 2.154772913508684e-01 2.154772913574550e-01 6.58659e-12 2.22201e-11 ----------------------------------------------------------------------------------------------------- 17 S 1 3.809633588286392e-01 3.809633588260777e-01 2.56156e-12 1.07251e-11 2 -3.958637232986038e-01 -3.958637232980008e-01 6.02962e-13 2.40582e-11 3 -2.255069312805975e+00 -2.255069312804948e+00 1.02673e-12 1.88898e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -3.074570191309297e+00 -3.074570191308878e+00 4.18776e-13 8.39773e-11 2 3.328529298078085e+00 3.328529298077835e+00 2.49578e-13 5.51248e-11 3 -5.961816175336996e+00 -5.961816175340324e+00 3.32800e-12 1.83141e-10 * ----------------------------------------------------------------------------------------------------- 19 S 1 -1.006442122242222e+00 -1.006442122241288e+00 9.33698e-13 5.57414e-11 2 9.944584563933404e-01 9.944584563955141e-01 2.17371e-12 5.30231e-11 3 1.087004674270336e+00 1.087004674274018e+00 3.68128e-12 5.76492e-11 ----------------------------------------------------------------------------------------------------- 20 Mo 1 2.373873581833919e+00 2.373873581834460e+00 5.40901e-13 3.93108e-12 2 3.609416726680882e+00 3.609416726682909e+00 2.02771e-12 2.43210e-11 3 1.659834337268413e+00 1.659834337268192e+00 2.21378e-13 1.52665e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 4.467249490570959e+00 4.467249490570782e+00 1.76748e-13 3.45031e-11 2 -2.426578235250649e+00 -2.426578235244521e+00 6.12799e-12 9.79261e-12 3 1.970013378789452e+00 1.970013378793321e+00 3.86868e-12 1.46470e-11 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -3.257262363015242e+00 -3.257262362943004e+00 7.22378e-11 1.19295e-10 * 2 2.089101363601502e+00 2.089101363576322e+00 2.51803e-11 2.40384e-09 * 3 2.884981369632074e-01 2.884981369610391e-01 2.16827e-12 2.80494e-09 * ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.361042738288317e+00 -1.361042738287111e+00 1.20570e-12 7.75602e-12 2 7.037023091888761e-02 7.037023091875233e-02 1.35281e-13 1.69464e-12 3 -4.812025880803565e-01 -4.812025880807028e-01 3.46279e-13 5.82878e-12 ----------------------------------------------------------------------------------------------------- 24 Mo 1 9.158662659137764e-01 9.158662659118673e-01 1.90914e-12 4.94904e-12 2 3.123026331005633e+00 3.123026331006422e+00 7.88258e-13 4.38862e-11 3 1.295300838336017e+00 1.295300838340607e+00 4.59033e-12 2.46896e-11 ----------------------------------------------------------------------------------------------------- 25 S 1 6.845512484530275e-01 6.845512484601526e-01 7.12508e-12 1.12584e-10 2 9.974008771710091e-01 9.974008771715687e-01 5.59552e-13 1.31130e-11 3 1.440107262248281e+00 1.440107262252362e+00 4.08096e-12 4.85507e-11 ----------------------------------------------------------------------------------------------------- 26 Mo 1 -1.640339574564594e+00 -1.640339574563267e+00 1.32760e-12 6.05952e+00 * 2 -8.984863982455294e-01 -8.984863983013510e-01 5.58216e-11 1.49194e-10 * 3 3.250683803514013e+00 3.250683803515993e+00 1.97975e-12 3.44995e-11 ----------------------------------------------------------------------------------------------------- 27 S 1 1.726199073625848e+00 1.726199073626482e+00 6.33493e-13 2.54485e-11 2 -4.112025723311385e+00 -4.112025723312185e+00 8.00249e-13 5.27907e-11 3 -1.260455812215138e+00 -1.260455812217246e+00 2.10787e-12 3.78522e-11 ----------------------------------------------------------------------------------------------------- 28 S 1 2.850051439801852e-01 2.850051439790617e-01 1.12343e-12 2.00855e-10 * 2 1.062173871352212e+00 1.062173871351333e+00 8.78853e-13 2.08920e-11 3 -1.474885506447111e+00 -1.474885506445355e+00 1.75637e-12 1.19995e-11 ----------------------------------------------------------------------------------------------------- 29 S 1 1.739374908779713e+00 1.739374908790377e+00 1.06641e-11 4.07283e-11 2 -7.609066177152389e-01 -7.609066177138996e-01 1.33937e-12 3.63211e-11 3 4.048646489658398e+00 4.048646489668131e+00 9.73266e-12 4.04006e-11 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.542805815991449e+00 -1.542805815992840e+00 1.39044e-12 1.84339e-11 2 1.616029757337919e+00 1.616029757338432e+00 5.12701e-13 7.79621e-12 3 9.542947955163305e-01 9.542947955194407e-01 3.11029e-12 3.39704e-11 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -1.267034073235110e+00 -1.267034073239289e+00 4.17932e-12 2.26761e-11 2 -3.032908170006908e-01 -3.032908169960581e-01 4.63268e-12 2.21002e-11 3 -1.124833714263458e+00 -1.124833714259792e+00 3.66529e-12 3.09930e-12 ----------------------------------------------------------------------------------------------------- 32 Mo 1 6.346464982906327e-01 6.346464982869969e-01 3.63576e-12 3.21435e-11 2 -2.866300225156332e+00 -2.866300225156187e+00 1.45217e-13 1.28657e-11 3 9.307227384057940e-01 9.307227384036718e-01 2.12219e-12 1.63136e-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 dicontinuities. Maximum error obtained for particle = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 3.05675e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.05675e-11 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 3.05675e-11 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.