!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_000 Supported species : Mg Y 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 = Mg | a0 = 4.498547554016113 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 4.260372814026518e-02 4.260372813887313e-02 1.39205e-12 2.52378e-12 2 -1.285035767662703e-01 -1.285035767679982e-01 1.72792e-12 2.65077e-11 3 -1.470845294363453e-01 -1.470845294372105e-01 8.65225e-13 2.94756e-12 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -3.012331697548506e-01 -3.012331697578173e-01 2.96674e-12 2.78735e-11 2 3.207149649775606e-01 3.207149649622930e-01 1.52676e-11 3.49918e-11 3 2.495163151323693e-01 2.495163151356958e-01 3.32648e-12 1.04943e-09 * ----------------------------------------------------------------------------------------------------- 3 Mg 1 2.430979521990516e-01 2.430979522011763e-01 2.12472e-12 2.34894e-11 2 1.212097018262169e-02 1.212097017778133e-02 4.84037e-12 2.72269e-10 3 -2.718008662468439e-01 -2.718008662487006e-01 1.85674e-12 2.34276e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 2.694158164200697e-01 2.694158164188497e-01 1.21997e-12 4.43010e-11 2 1.286979538047764e-01 1.286979538053466e-01 5.70211e-13 3.56521e-11 3 1.742921820105192e-01 1.742921820122159e-01 1.69673e-12 3.01250e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 2.095430881189063e-01 2.095430881161340e-01 2.77223e-12 4.45970e-11 2 -1.087020487916308e-01 -1.087020487909101e-01 7.20743e-13 2.49509e-11 3 2.245247594387201e-01 2.245247594385860e-01 1.34115e-13 1.99116e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -1.576753708720514e-01 -1.576753708706026e-01 1.44876e-12 4.36960e-11 2 1.960848373386999e-01 1.960848373262622e-01 1.24377e-11 5.87642e-11 3 1.468178964089373e-01 1.468178964054538e-01 3.48344e-12 4.09423e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 2.500488684089693e-01 2.500488684024822e-01 6.48709e-12 1.90284e-11 2 -8.269896516396241e-01 -8.269896516331778e-01 6.44629e-12 2.21718e-11 3 -9.555181516394732e-01 -9.555181516386103e-01 8.62865e-13 2.52546e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -5.095647017925021e-01 -5.095647018091385e-01 1.66364e-11 1.89865e-11 2 -5.509225143914606e-01 -5.509225143895063e-01 1.95421e-12 1.29050e-10 3 -5.138681111437062e-01 -5.138681111427289e-01 9.77329e-13 1.11506e-09 * ----------------------------------------------------------------------------------------------------- 9 Mg 1 -7.326388242905001e-02 -7.326388242670981e-02 2.34020e-12 1.64621e-11 2 -3.306560858868821e-01 -3.306560858893197e-01 2.43761e-12 8.10514e-11 3 -1.891693941240664e-01 -1.891693941241978e-01 1.31423e-13 3.46859e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -6.328984541212562e-02 -6.328984540491729e-02 7.20833e-12 7.62922e-11 2 2.662879498867246e-01 2.662879498874342e-01 7.09599e-13 6.64527e-11 3 -5.591512664451385e-01 -5.591512664460134e-01 8.74967e-13 2.61157e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.214365789729696e-01 -1.214365789958707e-01 2.29011e-11 2.83719e-10 2 -4.075197629948575e-01 -4.075197629927843e-01 2.07329e-12 3.96606e-11 3 2.679860559177739e-01 2.679860559296470e-01 1.18731e-11 5.17048e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -2.209103026403018e-01 -2.209103026423196e-01 2.01775e-12 6.60985e-11 2 3.259232474135608e-01 3.259232474112886e-01 2.27213e-12 1.89773e-11 3 3.069346600010435e-01 3.069346600097463e-01 8.70276e-12 6.62451e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -3.925261090154149e-01 -3.925261090003120e-01 1.51029e-11 5.42706e-11 2 -6.857338826207008e-01 -6.857338826246460e-01 3.94518e-12 2.36713e-10 3 -9.960332795117948e-01 -9.960332795115202e-01 2.74558e-13 2.96737e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.424910469220390e-01 1.424910469226936e-01 6.54615e-13 9.78976e-11 2 2.395511206030729e-01 2.395511205986933e-01 4.37964e-12 1.19801e-09 * 3 -2.403523607836069e-02 -2.403523608010871e-02 1.74802e-12 8.62118e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 9.816426882801954e-01 9.816426882849866e-01 4.79117e-12 3.88533e-11 2 -4.679435040718499e-02 -4.679435041401493e-02 6.82994e-12 2.09426e-11 3 3.147750039744138e-01 3.147750039708064e-01 3.60745e-12 7.70605e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.560598420352158e-01 4.560598420090968e-01 2.61190e-11 8.45564e-11 2 7.533481049734189e-01 7.533481049731823e-01 2.36589e-13 2.71625e-11 3 4.368312491210534e-01 4.368312491214333e-01 3.79918e-13 4.63564e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.837655563922921e-01 -2.837655563916701e-01 6.22058e-13 3.00516e-11 2 1.010749687141675e-01 1.010749687093059e-01 4.86165e-12 9.30214e-11 3 -2.918679602993038e-01 -2.918679603171966e-01 1.78927e-11 2.09377e-09 * ----------------------------------------------------------------------------------------------------- 18 Mg 1 -1.740834640775616e-01 -1.740834640733703e-01 4.19134e-12 3.43896e-11 2 7.279945701821243e-01 7.279945701914299e-01 9.30556e-12 7.34823e-11 3 3.114037930939060e-01 3.114037930880943e-01 5.81168e-12 1.43485e-09 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 3.747707614139110e-01 3.747707614144788e-01 5.67879e-13 8.96509e-11 2 -2.120726215999469e-01 -2.120726216224350e-01 2.24881e-11 6.33789e-11 3 4.469760428987539e-01 4.469760429108755e-01 1.21216e-11 9.24999e-12 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.443380355161707e-01 1.443380355160636e-01 1.07081e-13 1.03737e-10 2 2.806466936098084e-01 2.806466936143056e-01 4.49718e-12 1.11709e-09 * 3 -1.931644541236548e-01 -1.931644541204956e-01 3.15917e-12 9.49846e-12 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -5.846603362882716e-01 -5.846603362688546e-01 1.94170e-11 8.24633e-10 * 2 -2.727414224750246e-01 -2.727414224757970e-01 7.72382e-13 8.40148e-10 * 3 1.574442202534972e-01 1.574442202276101e-01 2.58871e-11 3.14447e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.504723467069812e-01 2.504723467091271e-01 2.14589e-12 6.84541e-12 2 9.945037952524892e-01 9.945037952502460e-01 2.24321e-12 6.35532e-11 3 8.902994019550770e-01 8.902994019537050e-01 1.37190e-12 1.45270e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 8.887337050993623e-03 8.887337048037187e-03 2.95644e-12 2.32768e-11 2 1.102569608402856e-01 1.102569608477552e-01 7.46965e-12 7.81880e-11 3 3.293810723334203e-02 3.293810723172151e-02 1.62052e-12 2.94249e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.216317702234160e-01 -1.216317701800344e-01 4.33816e-11 1.97851e-09 * 2 -7.541664102232151e-02 -7.541664102619677e-02 3.87526e-12 3.01232e-11 3 -2.937308056982097e-01 -2.937308057008121e-01 2.60242e-12 3.23403e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.895769619400249e-01 -2.895769619497662e-01 9.74132e-12 1.52598e-11 2 -3.218281643160558e-01 -3.218281642820923e-01 3.39635e-11 1.89470e-10 3 9.193661537841140e-02 9.193661540075011e-02 2.23387e-11 7.80604e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -3.909746529912556e-01 -3.909746529829474e-01 8.30824e-12 5.78850e-10 2 4.376106698045397e-01 4.376106697963428e-01 8.19689e-12 1.41408e-09 * 3 -4.400131834468415e-01 -4.400131834428653e-01 3.97621e-12 1.60256e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 4.532405859477806e-01 4.532405859238863e-01 2.38943e-11 5.58790e-10 2 -1.273061739493138e+00 -1.273061739487396e+00 5.74163e-12 4.65059e-11 3 2.423387506805565e-01 2.423387506745862e-01 5.97028e-12 4.20786e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.877792156347361e-01 -4.877792156338894e-01 8.46712e-13 5.57509e-11 2 4.931812816860378e-01 4.931812816849451e-01 1.09268e-12 2.04000e-10 3 -2.834800808196036e-02 -2.834800808088437e-02 1.07599e-12 2.06231e-10 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -2.215396088731570e-01 -2.215396088996024e-01 2.64454e-11 1.55962e-10 2 -3.071589578617336e-01 -3.071589578402802e-01 2.14535e-11 2.18448e-10 3 3.316306251487384e-01 3.316306251493556e-01 6.17173e-13 1.23409e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -1.359900055224573e-01 -1.359900055156730e-01 6.78432e-12 2.45264e-11 2 2.451645174477446e-01 2.451645174470241e-01 7.20535e-13 1.27615e-10 3 -2.336696487703054e-01 -2.336696487696917e-01 6.13648e-13 2.79492e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 3.837962426242352e-01 3.837962426123717e-01 1.18635e-11 2.98840e-11 2 -4.103549542662107e-01 -4.103549542590066e-01 7.20402e-12 5.13801e-10 3 3.249294477980307e-01 3.249294477989345e-01 9.03722e-13 5.18822e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 3.194931930476534e-01 3.194931930447273e-01 2.92616e-12 1.16261e-10 2 3.252937678154088e-01 3.252937678027875e-01 1.26213e-11 2.16576e-09 * 3 1.858797686008610e-01 1.858797685850828e-01 1.57781e-11 2.92776e-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 = 3, direction = 2: |F_model - F_numer| error = ----------------------- = 3.99338e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Y | a0 = 5.114323616027832 | (Configuration in file "config-Y.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Y 1 -5.555826293039532e-01 -5.555826292909020e-01 1.30512e-11 3.59962e-11 2 4.972509410457100e-04 4.972509411340418e-04 8.83318e-14 2.64837e-11 3 -5.411716874874816e-02 -5.411716877475101e-02 2.60029e-11 1.39053e-09 * ----------------------------------------------------------------------------------------------------- 2 Y 1 -7.900048404411847e-01 -7.900048404454549e-01 4.27025e-12 7.90801e-11 2 2.688854086467318e+00 2.688854086469193e+00 1.87539e-12 4.23119e-11 3 -7.078258199622279e-01 -7.078258199758156e-01 1.35877e-11 1.38221e-10 ----------------------------------------------------------------------------------------------------- 3 Y 1 -3.602733079551709e-01 -3.602733079508124e-01 4.35851e-12 3.12508e-10 2 -7.444042925230754e-01 -7.444042925231579e-01 8.24896e-14 9.06047e-10 3 1.212229267711121e+00 1.212229267680653e+00 3.04681e-11 1.78838e-10 ----------------------------------------------------------------------------------------------------- 4 Y 1 -3.505671752072362e-01 -3.505671752054705e-01 1.76570e-12 5.08688e-10 2 -8.775304504086474e-01 -8.775304503949961e-01 1.36513e-11 9.61443e-11 3 6.035431293572752e-01 6.035431293381301e-01 1.91450e-11 8.89693e-10 ----------------------------------------------------------------------------------------------------- 5 Y 1 1.133386413603998e+00 1.133386413636749e+00 3.27507e-11 7.41742e-11 2 -1.524683970051434e+00 -1.524683970056860e+00 5.42633e-12 1.05373e-09 3 -1.137803108022912e+00 -1.137803108003591e+00 1.93212e-11 2.58800e-11 ----------------------------------------------------------------------------------------------------- 6 Y 1 8.680708976201575e-01 8.680708976082426e-01 1.19149e-11 3.84832e-11 2 -2.937060983710799e-01 -2.937060983814491e-01 1.03692e-11 7.12004e-11 3 -9.940689938422603e-01 -9.940689938112585e-01 3.10019e-11 5.02695e-11 ----------------------------------------------------------------------------------------------------- 7 Y 1 8.335312381219746e-01 8.335312381273035e-01 5.32885e-12 3.10644e-11 2 -9.383648658145378e-01 -9.383648658154546e-01 9.16822e-13 7.94117e-11 3 6.804247619893050e-01 6.804247619848707e-01 4.43434e-12 5.97318e-10 ----------------------------------------------------------------------------------------------------- 8 Y 1 -1.016141047614064e+00 -1.016141047656343e+00 4.22782e-11 1.90404e-10 2 8.892296322815016e-01 8.892296322611173e-01 2.03844e-11 1.25728e-10 3 9.750403719766604e-01 9.750403720037945e-01 2.71341e-11 7.81114e-11 ----------------------------------------------------------------------------------------------------- 9 Y 1 -3.244224038721814e-01 -3.244224038632307e-01 8.95067e-12 1.27390e-10 2 -6.181170050472321e-01 -6.181170050323519e-01 1.48802e-11 1.78170e-10 3 -7.683215788636187e-01 -7.683215788605876e-01 3.03113e-12 6.35723e-11 ----------------------------------------------------------------------------------------------------- 10 Y 1 9.799595270876822e-01 9.799595271034159e-01 1.57337e-11 2.02381e-10 2 5.576024139812161e-01 5.576024139732830e-01 7.93310e-12 6.66806e-10 3 -7.299501671009295e-01 -7.299501670912337e-01 9.69580e-12 4.16325e-11 ----------------------------------------------------------------------------------------------------- 11 Y 1 -6.379885258400703e-01 -6.379885258460802e-01 6.00997e-12 1.40081e-10 2 -1.174599746713043e+00 -1.174599746714010e+00 9.67004e-13 7.26104e-11 3 -1.127484122201627e+00 -1.127484122286195e+00 8.45677e-11 6.23401e-11 ----------------------------------------------------------------------------------------------------- 12 Y 1 -2.957196771860999e-01 -2.957196771976462e-01 1.15463e-11 9.35565e-11 2 3.737553179663302e-01 3.737553179685374e-01 2.20723e-12 6.31849e-11 3 8.595847825466292e-01 8.595847825478339e-01 1.20470e-12 1.58541e-10 ----------------------------------------------------------------------------------------------------- 13 Y 1 -3.728639919012562e+00 -3.728639919065754e+00 5.31917e-11 1.71071e-09 * 2 -1.332560626479542e+00 -1.332560626488024e+00 8.48166e-12 2.12454e-09 * 3 -3.525690175224303e+00 -3.525690175214017e+00 1.02860e-11 1.37453e-09 * ----------------------------------------------------------------------------------------------------- 14 Y 1 6.345739412980518e-01 6.345739412867916e-01 1.12602e-11 7.65036e-10 2 1.103475336431745e+00 1.103475336434158e+00 2.41318e-12 9.22233e-11 3 -8.320061119731789e-01 -8.320061119746792e-01 1.50036e-12 7.74247e-10 ----------------------------------------------------------------------------------------------------- 15 Y 1 4.206228975874969e+00 4.206228975867683e+00 7.28573e-12 6.97620e-11 2 -1.110019663280622e+00 -1.110019663299669e+00 1.90468e-11 3.92089e-11 3 3.196922189790634e+00 3.196922189788451e+00 2.18225e-12 5.37906e-10 ----------------------------------------------------------------------------------------------------- 16 Y 1 -9.783173464929795e-01 -9.783173465023275e-01 9.34797e-12 6.90866e-11 2 3.660003468386013e+00 3.660003468400671e+00 1.46585e-11 1.24001e-10 3 2.725787897231249e-02 2.725787894322126e-02 2.90912e-11 1.92218e-10 ----------------------------------------------------------------------------------------------------- 17 Y 1 -4.995723018508453e-01 -4.995723018522460e-01 1.40071e-12 4.49467e-10 2 1.668995902538644e-02 1.668995901702582e-02 8.36063e-12 5.04479e-11 3 -2.625301539676934e-01 -2.625301539744209e-01 6.72745e-12 3.88323e-10 ----------------------------------------------------------------------------------------------------- 18 Y 1 -9.665959313930626e-02 -9.665959312478745e-02 1.45188e-11 1.16032e-10 2 -1.383833941290404e-01 -1.383833941255577e-01 3.48277e-12 1.77185e-10 3 -1.076479730885144e+00 -1.076479730867037e+00 1.81077e-11 2.66121e-10 ----------------------------------------------------------------------------------------------------- 19 Y 1 -1.415485023984347e+00 -1.415485023979526e+00 4.82081e-12 1.19946e-10 2 -1.344487906977066e+00 -1.344487906985554e+00 8.48788e-12 1.04517e-09 3 1.211019620386075e+00 1.211019620385750e+00 3.25073e-13 1.11916e-10 ----------------------------------------------------------------------------------------------------- 20 Y 1 -5.600936409747350e-01 -5.600936409956729e-01 2.09379e-11 1.95164e-10 2 -6.963977520910594e-01 -6.963977520795921e-01 1.14673e-11 2.29805e-10 3 5.387775516913637e-01 5.387775517129700e-01 2.16064e-11 1.28015e-10 ----------------------------------------------------------------------------------------------------- 21 Y 1 8.624615495758594e-01 8.624615496084863e-01 3.26269e-11 5.08018e-10 2 -1.276767539210243e+00 -1.276767539213780e+00 3.53650e-12 1.30918e-10 3 -1.283685347003364e+00 -1.283685347007317e+00 3.95284e-12 7.31137e-11 ----------------------------------------------------------------------------------------------------- 22 Y 1 4.622556217645267e-01 4.622556217587684e-01 5.75834e-12 1.19621e-10 2 -2.327922185339419e-01 -2.327922186057324e-01 7.17905e-11 1.93174e-10 3 -9.916116524080461e-01 -9.916116523769816e-01 3.10645e-11 1.23056e-10 ----------------------------------------------------------------------------------------------------- 23 Y 1 7.008857592736109e-02 7.008857592287952e-02 4.48157e-12 2.08861e-10 2 -2.166605575498019e-01 -2.166605575616720e-01 1.18701e-11 1.14978e-10 3 5.864727863685971e-02 5.864727861315391e-02 2.37058e-11 1.48207e-10 ----------------------------------------------------------------------------------------------------- 24 Y 1 1.155319402257124e+00 1.155319402248307e+00 8.81739e-12 2.88003e-11 2 2.067535378909878e+00 2.067535378902143e+00 7.73515e-12 3.51912e-10 3 1.326146215094361e+00 1.326146215104977e+00 1.06168e-11 7.46583e-11 ----------------------------------------------------------------------------------------------------- 25 Y 1 -1.682565990977593e+00 -1.682565990985969e+00 8.37663e-12 1.39922e-10 2 -8.287876815469835e-01 -8.287876815690702e-01 2.20868e-11 6.78330e-11 3 -1.894160137781658e+00 -1.894160137789255e+00 7.59615e-12 8.57505e-11 ----------------------------------------------------------------------------------------------------- 26 Y 1 -1.838775460798781e+00 -1.838775460819617e+00 2.08362e-11 4.16875e-11 2 2.979327284185468e+00 2.979327284203624e+00 1.81561e-11 3.28546e-11 3 -2.118903037468647e+00 -2.118903037464239e+00 4.40759e-12 4.74635e-10 ----------------------------------------------------------------------------------------------------- 27 Y 1 1.621209805484902e+00 1.621209805478305e+00 6.59739e-12 2.82148e-11 2 -1.899229804132729e+00 -1.899229804157470e+00 2.47413e-11 1.81403e-10 3 2.689506235762519e+00 2.689506235726591e+00 3.59273e-11 2.48434e-09 * ----------------------------------------------------------------------------------------------------- 28 Y 1 -1.607924977143237e+00 -1.607924977121599e+00 2.16387e-11 1.29973e-10 2 2.137835536060735e+00 2.137835536046554e+00 1.41811e-11 1.57554e-10 3 8.393812758722141e-01 8.393812758453086e-01 2.69055e-11 2.20294e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 1.443767881111130e+00 1.443767881140064e+00 2.89340e-11 1.21696e-09 2 -2.869405170745833e+00 -2.869405170750177e+00 4.34408e-12 3.20163e-10 3 4.022202550646494e-01 4.022202550695188e-01 4.86938e-12 2.76460e-09 * ----------------------------------------------------------------------------------------------------- 30 Y 1 1.123956319818139e+00 1.123956319826623e+00 8.48321e-12 5.83344e-10 2 3.719280752358540e-01 3.719280752324677e-01 3.38635e-12 5.26604e-11 3 -5.544502325581953e-01 -5.544502325417543e-01 1.64410e-11 2.73568e-10 ----------------------------------------------------------------------------------------------------- 31 Y 1 3.928179446560034e-01 3.928179446621440e-01 6.14064e-12 6.69177e-11 2 3.592597476168628e-01 3.592597476504162e-01 3.35534e-11 1.17315e-09 3 1.176517009703279e+00 1.176517009731350e+00 2.80713e-11 3.94951e-11 ----------------------------------------------------------------------------------------------------- 32 Y 1 9.511057675924663e-01 9.511057675942195e-01 1.75315e-12 5.40423e-12 2 9.109052561165564e-01 9.109052561184876e-01 1.93123e-12 3.98173e-10 3 2.261869713457295e+00 2.261869713485353e+00 2.80580e-11 1.33220e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 1.06726e-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 = Mg Y | a0 = 4.92791660160874 | (Configuration in file "config-MgY.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Y 1 3.685134537191782e-01 3.685134537189314e-01 2.46803e-13 5.46461e-11 2 4.060691572682454e-01 4.060691572664352e-01 1.81022e-12 2.85236e-11 3 4.998999174642746e-01 4.998999174624117e-01 1.86284e-12 4.95964e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.244266160098104e+00 -1.244266160101476e+00 3.37286e-12 2.50018e-10 2 2.958235463125147e-01 2.958235463011312e-01 1.13834e-11 1.21433e-10 3 -6.167464369494862e-01 -6.167464369201816e-01 2.93046e-11 1.32585e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -1.080194793292354e+00 -1.080194793304853e+00 1.24987e-11 3.97291e-11 2 -4.048302834319908e-01 -4.048302834311195e-01 8.71303e-13 4.16127e-11 3 3.765331130534396e-01 3.765331130576998e-01 4.26026e-12 1.31038e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 2.736564865888710e-01 2.736564865829978e-01 5.87319e-12 6.76734e-11 2 -1.618910284521302e-01 -1.618910284527241e-01 5.93969e-13 5.09915e-10 3 -2.205003379492592e-01 -2.205003379437128e-01 5.54640e-12 5.00511e-10 ----------------------------------------------------------------------------------------------------- 5 Y 1 3.893095644328028e-01 3.893095644361285e-01 3.32567e-12 6.33717e-11 2 -9.577042698587677e-01 -9.577042698826119e-01 2.38443e-11 4.10108e-11 3 -9.432199716560166e-01 -9.432199716584972e-01 2.48068e-12 8.86791e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.799008683605332e-02 1.799008679549876e-02 4.05546e-11 9.26716e-11 2 2.483940380092387e-01 2.483940380090275e-01 2.11192e-13 6.85786e-11 3 9.635409212588224e-02 9.635409212442467e-02 1.45757e-12 2.68862e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 -9.895619283947488e-02 -9.895619283234350e-02 7.13138e-12 8.23503e-10 2 1.871464681358033e-01 1.871464681423242e-01 6.52092e-12 5.56412e-11 3 1.645988100066250e-01 1.645988100060937e-01 5.31325e-13 1.68206e-11 ----------------------------------------------------------------------------------------------------- 8 Y 1 1.152230861133978e+00 1.152230861140919e+00 6.94156e-12 3.56487e-10 2 1.663102520180894e-01 1.663102520270800e-01 8.99053e-12 1.22371e-10 3 1.718702429597995e+00 1.718702429629293e+00 3.12974e-11 2.23268e-10 ----------------------------------------------------------------------------------------------------- 9 Y 1 1.884862029688057e-01 1.884862029784073e-01 9.60163e-12 2.81724e-10 2 -7.328414884111367e-01 -7.328414884074699e-01 3.66684e-12 1.14771e-09 3 -1.847066127364457e-01 -1.847066127421910e-01 5.74532e-12 5.93381e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 6.793072189254616e-02 6.793072189408762e-02 1.54146e-12 3.37630e-10 2 -1.735822815649340e-01 -1.735822815706449e-01 5.71096e-12 3.35553e-10 3 2.840727127461756e-01 2.840727127489817e-01 2.80609e-12 1.36928e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -6.507970526214063e-01 -6.507970525891527e-01 3.22536e-11 1.13700e-10 2 6.874980756691772e-01 6.874980756829318e-01 1.37546e-11 1.39856e-10 3 -5.903895987648137e-02 -5.903895986302617e-02 1.34552e-11 1.50292e-09 * ----------------------------------------------------------------------------------------------------- 12 Mg 1 2.820251057945166e-01 2.820251057872102e-01 7.30643e-12 5.57675e-11 2 1.851398053298079e-01 1.851398053469462e-01 1.71383e-11 9.35513e-10 3 4.416079225849716e-01 4.416079225766635e-01 8.30808e-12 1.35037e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -6.435044039904135e-01 -6.435044039887384e-01 1.67510e-12 2.35697e-09 * 2 2.029034449688012e-02 2.029034449288682e-02 3.99330e-12 4.73167e-10 3 -3.874165844145590e-01 -3.874165844003580e-01 1.42010e-11 3.83654e-11 ----------------------------------------------------------------------------------------------------- 14 Y 1 8.482473919199593e-01 8.482473919169645e-01 2.99483e-12 2.77870e-10 2 6.491186684735802e-01 6.491186684727310e-01 8.49210e-13 2.11761e-09 * 3 -7.473299622135174e-01 -7.473299621938133e-01 1.97041e-11 3.65072e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 3.351787543192439e-01 3.351787543096275e-01 9.61642e-12 4.89149e-10 2 -2.740175868791437e-01 -2.740175868704130e-01 8.73068e-12 1.86504e-10 3 5.808033035636450e-01 5.808033035596304e-01 4.01457e-12 1.47611e-09 * ----------------------------------------------------------------------------------------------------- 16 Mg 1 -5.062027581052952e-01 -5.062027581043391e-01 9.56124e-13 1.33376e-10 2 -1.355239836846421e-01 -1.355239836784630e-01 6.17914e-12 7.49692e-11 3 7.708675877414713e-01 7.708675877558702e-01 1.43988e-11 1.29148e-09 * ----------------------------------------------------------------------------------------------------- 17 Mg 1 9.639051074112394e-02 9.639051073989119e-02 1.23275e-12 8.88027e-12 2 1.482477159129770e-01 1.482477159245099e-01 1.15329e-11 7.11614e-11 3 -2.719116037943222e-01 -2.719116037985099e-01 4.18776e-12 5.88054e-10 ----------------------------------------------------------------------------------------------------- 18 Y 1 6.685383597296315e-01 6.685383597176936e-01 1.19379e-11 8.72383e-11 2 -1.898555320345247e-01 -1.898555320372933e-01 2.76856e-12 3.32049e-11 3 -1.479304821443998e+00 -1.479304821463626e+00 1.96274e-11 8.97622e-11 ----------------------------------------------------------------------------------------------------- 19 Y 1 -3.549646440401097e-02 -3.549646439723202e-02 6.77895e-12 2.09546e-09 * 2 -1.097084938999266e+00 -1.097084939005117e+00 5.85088e-12 4.97005e-11 3 5.468007117811022e-01 5.468007117773084e-01 3.79385e-12 4.64229e-11 ----------------------------------------------------------------------------------------------------- 20 Y 1 -1.350709171546857e+00 -1.350709171551446e+00 4.58855e-12 2.25124e-11 2 -5.773395496647619e-01 -5.773395496655889e-01 8.27005e-13 1.17469e-09 3 7.441656211622759e-01 7.441656211724182e-01 1.01423e-11 1.89719e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 3.355592045769762e-01 3.355592045762397e-01 7.36466e-13 9.61691e-10 2 2.396411249612919e-01 2.396411249676048e-01 6.31284e-12 4.45656e-11 3 -2.274376094916492e-01 -2.274376095063991e-01 1.47499e-11 2.31953e-10 ----------------------------------------------------------------------------------------------------- 22 Y 1 4.197376215542032e-01 4.197376215591090e-01 4.90585e-12 4.29290e-10 2 -1.070438239460752e+00 -1.070438239470072e+00 9.31966e-12 4.70522e-10 3 -6.909879742952025e-01 -6.909879742997657e-01 4.56313e-12 1.07527e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -7.716687973222972e-02 -7.716687972591105e-02 6.31867e-12 3.18522e-11 2 -2.481419403132673e-01 -2.481419403052309e-01 8.03635e-12 4.64125e-10 3 6.378059568899766e-03 6.378059561938935e-03 6.96083e-12 1.67722e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 1.970712801342991e-01 1.970712801154714e-01 1.88277e-11 3.62881e-11 2 4.821534352933117e-01 4.821534352865711e-01 6.74055e-12 7.31099e-11 3 4.149032611047321e-02 4.149032611854915e-02 8.07594e-12 1.68385e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -1.380350568453865e-01 -1.380350568086720e-01 3.67145e-11 1.15567e-10 2 1.344086790796915e-01 1.344086790879639e-01 8.27233e-12 4.68622e-11 3 -6.145427559272668e-01 -6.145427559241456e-01 3.12117e-12 8.12175e-10 ----------------------------------------------------------------------------------------------------- 26 Y 1 -2.610461934442254e-01 -2.610461934958656e-01 5.16402e-11 7.26046e-11 2 2.016537631453629e-01 2.016537631221241e-01 2.32387e-11 2.19291e-10 3 -9.785119777092685e-01 -9.785119776991640e-01 1.01045e-11 2.48230e-10 ----------------------------------------------------------------------------------------------------- 27 Y 1 4.321652214739141e-01 4.321652215011160e-01 2.72019e-11 7.75035e-10 2 4.782879892944939e-01 4.782879893284047e-01 3.39108e-11 7.39526e-11 3 5.948449686202097e-01 5.948449686125823e-01 7.62745e-12 1.31451e-10 ----------------------------------------------------------------------------------------------------- 28 Y 1 -3.551918294183752e-01 -3.551918294270459e-01 8.67062e-12 1.98885e-10 2 4.723138926273856e-01 4.723138926287500e-01 1.36441e-12 4.75908e-11 3 1.892777118766389e-01 1.892777118765118e-01 1.27093e-13 1.31294e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 -7.359292171090279e-01 -7.359292171033670e-01 5.66092e-12 1.39058e-09 * 2 -1.884880896713207e-01 -1.884880896380359e-01 3.32848e-11 2.75219e-10 3 -5.896044811712322e-01 -5.896044811435861e-01 2.76461e-11 2.29522e-10 ----------------------------------------------------------------------------------------------------- 30 Y 1 7.408985384481280e-01 7.408985384593787e-01 1.12507e-11 1.52564e-10 2 8.089964163244791e-01 8.089964162970752e-01 2.74039e-11 3.57018e-10 3 -1.052121880602724e+00 -1.052121880630835e+00 2.81108e-11 4.94291e-11 ----------------------------------------------------------------------------------------------------- 31 Y 1 5.511643889355661e-01 5.511643889437595e-01 8.19345e-12 8.27574e-11 2 -3.987364814191596e-01 -3.987364814229309e-01 3.77126e-12 2.50772e-11 3 1.019451186348214e+00 1.019451186346713e+00 1.50080e-12 1.01301e-10 ----------------------------------------------------------------------------------------------------- 32 Y 1 -1.875975817526360e-01 -1.875975817740361e-01 2.14001e-11 4.08134e-11 2 7.989823214934682e-01 7.989823214913023e-01 2.16582e-12 3.34725e-10 3 9.875334958791352e-01 9.875334959204394e-01 4.13042e-11 7.43723e-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 = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 2.25427e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.25427e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.25427e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.