!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 4.260372813887316e-02 1.39202e-12 2.52375e-12 2 -1.285035767662703e-01 -1.285035767679983e-01 1.72801e-12 2.65077e-11 3 -1.470845294363453e-01 -1.470845294372107e-01 8.65363e-13 2.94739e-12 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -3.012331697548506e-01 -3.012331697578175e-01 2.96690e-12 2.78734e-11 2 3.207149649775606e-01 3.207149649622932e-01 1.52674e-11 3.49917e-11 3 2.495163151323693e-01 2.495163151356957e-01 3.32634e-12 1.04943e-09 * ----------------------------------------------------------------------------------------------------- 3 Mg 1 2.430979521990516e-01 2.430979522011765e-01 2.12488e-12 2.34894e-11 2 1.212097018262169e-02 1.212097017778132e-02 4.84037e-12 2.72269e-10 3 -2.718008662468439e-01 -2.718008662487008e-01 1.85690e-12 2.34275e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 2.694158164200697e-01 2.694158164188498e-01 1.21986e-12 4.43007e-11 2 1.286979538047764e-01 1.286979538053467e-01 5.70294e-13 3.56521e-11 3 1.742921820105192e-01 1.742921820122161e-01 1.69689e-12 3.01250e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 2.095430881189063e-01 2.095430881161342e-01 2.77206e-12 4.45969e-11 2 -1.087020487916308e-01 -1.087020487909102e-01 7.20660e-13 2.49509e-11 3 2.245247594387201e-01 2.245247594385861e-01 1.33976e-13 1.99116e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -1.576753708720514e-01 -1.576753708706028e-01 1.44859e-12 4.36960e-11 2 1.960848373386999e-01 1.960848373262623e-01 1.24376e-11 5.87640e-11 3 1.468178964089373e-01 1.468178964054539e-01 3.48335e-12 4.09423e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 2.500488684089693e-01 2.500488684024824e-01 6.48692e-12 1.90284e-11 2 -8.269896516396241e-01 -8.269896516331783e-01 6.44584e-12 2.21719e-11 3 -9.555181516394732e-01 -9.555181516386110e-01 8.62199e-13 2.52546e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -5.095647017925021e-01 -5.095647018091388e-01 1.66367e-11 1.89865e-11 2 -5.509225143914606e-01 -5.509225143895067e-01 1.95388e-12 1.29051e-10 3 -5.138681111437062e-01 -5.138681111427287e-01 9.77551e-13 1.11506e-09 * ----------------------------------------------------------------------------------------------------- 9 Mg 1 -7.326388242905001e-02 -7.326388242670986e-02 2.34014e-12 1.64622e-11 2 -3.306560858868821e-01 -3.306560858893199e-01 2.43783e-12 8.10518e-11 3 -1.891693941240664e-01 -1.891693941241978e-01 1.31478e-13 3.46859e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -6.328984541212562e-02 -6.328984540491733e-02 7.20829e-12 7.62922e-11 2 2.662879498867246e-01 2.662879498874345e-01 7.09877e-13 6.64527e-11 3 -5.591512664451385e-01 -5.591512664460138e-01 8.75300e-13 2.61158e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.214365789729696e-01 -1.214365789958707e-01 2.29012e-11 2.83719e-10 2 -4.075197629948575e-01 -4.075197629927845e-01 2.07301e-12 3.96606e-11 3 2.679860559177739e-01 2.679860559296471e-01 1.18733e-11 5.17050e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -2.209103026403018e-01 -2.209103026423197e-01 2.01789e-12 6.60985e-11 2 3.259232474135608e-01 3.259232474112890e-01 2.27179e-12 1.89772e-11 3 3.069346600010435e-01 3.069346600097465e-01 8.70293e-12 6.62452e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -3.925261090154149e-01 -3.925261090003124e-01 1.51025e-11 5.42705e-11 2 -6.857338826207008e-01 -6.857338826246465e-01 3.94573e-12 2.36713e-10 3 -9.960332795117948e-01 -9.960332795115209e-01 2.73892e-13 2.96737e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.424910469220390e-01 1.424910469226937e-01 6.54643e-13 9.78977e-11 2 2.395511206030729e-01 2.395511205986932e-01 4.37975e-12 1.19801e-09 * 3 -2.403523607836069e-02 -2.403523608010873e-02 1.74803e-12 8.62118e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 9.816426882801954e-01 9.816426882849872e-01 4.79183e-12 3.88533e-11 2 -4.679435040718499e-02 -4.679435041401497e-02 6.82997e-12 2.09426e-11 3 3.147750039744138e-01 3.147750039708065e-01 3.60734e-12 7.70606e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.560598420352158e-01 4.560598420090970e-01 2.61188e-11 8.45564e-11 2 7.533481049734189e-01 7.533481049731828e-01 2.36033e-13 2.71623e-11 3 4.368312491210534e-01 4.368312491214336e-01 3.80196e-13 4.63566e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.837655563922921e-01 -2.837655563916702e-01 6.21891e-13 3.00518e-11 2 1.010749687141675e-01 1.010749687093059e-01 4.86160e-12 9.30213e-11 3 -2.918679602993038e-01 -2.918679603171965e-01 1.78926e-11 2.09377e-09 * ----------------------------------------------------------------------------------------------------- 18 Mg 1 -1.740834640775616e-01 -1.740834640733705e-01 4.19115e-12 3.43896e-11 2 7.279945701821243e-01 7.279945701914307e-01 9.30633e-12 7.34820e-11 3 3.114037930939060e-01 3.114037930880941e-01 5.81191e-12 1.43485e-09 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 3.747707614139110e-01 3.747707614144792e-01 5.68212e-13 8.96506e-11 2 -2.120726215999469e-01 -2.120726216224351e-01 2.24882e-11 6.33789e-11 3 4.469760428987539e-01 4.469760429108757e-01 1.21217e-11 9.24971e-12 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.443380355161707e-01 1.443380355160638e-01 1.06942e-13 1.03737e-10 2 2.806466936098084e-01 2.806466936143054e-01 4.49701e-12 1.11709e-09 * 3 -1.931644541236548e-01 -1.931644541204958e-01 3.15897e-12 9.49832e-12 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -5.846603362882716e-01 -5.846603362688543e-01 1.94174e-11 8.24633e-10 * 2 -2.727414224750246e-01 -2.727414224757969e-01 7.72216e-13 8.40148e-10 * 3 1.574442202534972e-01 1.574442202276102e-01 2.58870e-11 3.14447e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.504723467069812e-01 2.504723467091273e-01 2.14606e-12 6.84541e-12 2 9.945037952524892e-01 9.945037952502467e-01 2.24254e-12 6.35532e-11 3 8.902994019550770e-01 8.902994019537055e-01 1.37146e-12 1.45263e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 8.887337050993623e-03 8.887337048037196e-03 2.95643e-12 2.32768e-11 2 1.102569608402856e-01 1.102569608477553e-01 7.46973e-12 7.81880e-11 3 3.293810723334203e-02 3.293810723172153e-02 1.62050e-12 2.94249e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -1.216317702234160e-01 -1.216317701800343e-01 4.33817e-11 1.97851e-09 * 2 -7.541664102232151e-02 -7.541664102619679e-02 3.87528e-12 3.01233e-11 3 -2.937308056982097e-01 -2.937308057008120e-01 2.60231e-12 3.23403e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.895769619400249e-01 -2.895769619497665e-01 9.74154e-12 1.52596e-11 2 -3.218281643160558e-01 -3.218281642820924e-01 3.39634e-11 1.89470e-10 3 9.193661537841140e-02 9.193661540075020e-02 2.23388e-11 7.80604e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -3.909746529912556e-01 -3.909746529829475e-01 8.30808e-12 5.78850e-10 2 4.376106698045397e-01 4.376106697963426e-01 8.19711e-12 1.41408e-09 * 3 -4.400131834468415e-01 -4.400131834428657e-01 3.97588e-12 1.60255e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 4.532405859477806e-01 4.532405859238866e-01 2.38941e-11 5.58790e-10 2 -1.273061739493138e+00 -1.273061739487397e+00 5.74052e-12 4.65064e-11 3 2.423387506805565e-01 2.423387506745864e-01 5.97011e-12 4.20785e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.877792156347361e-01 -4.877792156338898e-01 8.46379e-13 5.57509e-11 2 4.931812816860378e-01 4.931812816849454e-01 1.09235e-12 2.04000e-10 3 -2.834800808196036e-02 -2.834800808088439e-02 1.07597e-12 2.06231e-10 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -2.215396088731570e-01 -2.215396088996025e-01 2.64456e-11 1.55962e-10 2 -3.071589578617336e-01 -3.071589578402804e-01 2.14532e-11 2.18448e-10 3 3.316306251487384e-01 3.316306251493562e-01 6.17784e-13 1.23409e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -1.359900055224573e-01 -1.359900055156731e-01 6.78424e-12 2.45264e-11 2 2.451645174477446e-01 2.451645174470242e-01 7.20368e-13 1.27615e-10 3 -2.336696487703054e-01 -2.336696487696920e-01 6.13398e-13 2.79491e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 3.837962426242352e-01 3.837962426123720e-01 1.18632e-11 2.98839e-11 2 -4.103549542662107e-01 -4.103549542590069e-01 7.20374e-12 5.13801e-10 3 3.249294477980307e-01 3.249294477989347e-01 9.03944e-13 5.18821e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 3.194931930476534e-01 3.194931930447275e-01 2.92599e-12 1.16261e-10 2 3.252937678154088e-01 3.252937678027874e-01 1.26213e-11 2.16576e-09 * 3 1.858797686008610e-01 1.858797685850830e-01 1.57780e-11 2.92774e-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 = ----------------------- = 3.99339e-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 -5.555826292909024e-01 1.30508e-11 3.59963e-11 2 4.972509410457100e-04 4.972509411340421e-04 8.83321e-14 2.64837e-11 3 -5.411716874874816e-02 -5.411716877475099e-02 2.60028e-11 1.39053e-09 * ----------------------------------------------------------------------------------------------------- 2 Y 1 -7.900048404411847e-01 -7.900048404454555e-01 4.27081e-12 7.90799e-11 2 2.688854086467318e+00 2.688854086469195e+00 1.87761e-12 4.23097e-11 3 -7.078258199622279e-01 -7.078258199758162e-01 1.35882e-11 1.38220e-10 ----------------------------------------------------------------------------------------------------- 3 Y 1 -3.602733079551709e-01 -3.602733079508122e-01 4.35868e-12 3.12508e-10 2 -7.444042925230754e-01 -7.444042925231575e-01 8.21565e-14 9.06047e-10 3 1.212229267711121e+00 1.212229267680654e+00 3.04672e-11 1.78840e-10 ----------------------------------------------------------------------------------------------------- 4 Y 1 -3.505671752072362e-01 -3.505671752054704e-01 1.76587e-12 5.08688e-10 2 -8.775304504086474e-01 -8.775304503949967e-01 1.36507e-11 9.61445e-11 3 6.035431293572752e-01 6.035431293381298e-01 1.91454e-11 8.89693e-10 ----------------------------------------------------------------------------------------------------- 5 Y 1 1.133386413603998e+00 1.133386413636749e+00 3.27509e-11 7.41733e-11 2 -1.524683970051434e+00 -1.524683970056859e+00 5.42544e-12 1.05373e-09 3 -1.137803108022912e+00 -1.137803108003592e+00 1.93205e-11 2.58789e-11 ----------------------------------------------------------------------------------------------------- 6 Y 1 8.680708976201575e-01 8.680708976082429e-01 1.19147e-11 3.84827e-11 2 -2.937060983710799e-01 -2.937060983814495e-01 1.03695e-11 7.12005e-11 3 -9.940689938422603e-01 -9.940689938112591e-01 3.10012e-11 5.02695e-11 ----------------------------------------------------------------------------------------------------- 7 Y 1 8.335312381219746e-01 8.335312381273040e-01 5.32940e-12 3.10644e-11 2 -9.383648658145378e-01 -9.383648658154553e-01 9.17488e-13 7.94117e-11 3 6.804247619893050e-01 6.804247619848703e-01 4.43467e-12 5.97318e-10 ----------------------------------------------------------------------------------------------------- 8 Y 1 -1.016141047614064e+00 -1.016141047656343e+00 4.22788e-11 1.90404e-10 2 8.892296322815016e-01 8.892296322611181e-01 2.03836e-11 1.25728e-10 3 9.750403719766604e-01 9.750403720037951e-01 2.71347e-11 7.81114e-11 ----------------------------------------------------------------------------------------------------- 9 Y 1 -3.244224038721814e-01 -3.244224038632309e-01 8.95045e-12 1.27390e-10 2 -6.181170050472321e-01 -6.181170050323523e-01 1.48798e-11 1.78169e-10 3 -7.683215788636187e-01 -7.683215788605884e-01 3.03035e-12 6.35719e-11 ----------------------------------------------------------------------------------------------------- 10 Y 1 9.799595270876822e-01 9.799595271034166e-01 1.57344e-11 2.02381e-10 2 5.576024139812161e-01 5.576024139732827e-01 7.93343e-12 6.66806e-10 3 -7.299501671009295e-01 -7.299501670912344e-01 9.69513e-12 4.16319e-11 ----------------------------------------------------------------------------------------------------- 11 Y 1 -6.379885258400703e-01 -6.379885258460807e-01 6.01041e-12 1.40081e-10 2 -1.174599746713043e+00 -1.174599746714011e+00 9.68337e-13 7.26108e-11 3 -1.127484122201627e+00 -1.127484122286198e+00 8.45706e-11 6.23421e-11 ----------------------------------------------------------------------------------------------------- 12 Y 1 -2.957196771860999e-01 -2.957196771976464e-01 1.15465e-11 9.35566e-11 2 3.737553179663302e-01 3.737553179685376e-01 2.20746e-12 6.31847e-11 3 8.595847825466292e-01 8.595847825478342e-01 1.20504e-12 1.58541e-10 ----------------------------------------------------------------------------------------------------- 13 Y 1 -3.728639919012562e+00 -3.728639919065756e+00 5.31943e-11 1.71071e-09 * 2 -1.332560626479542e+00 -1.332560626488023e+00 8.48099e-12 2.12454e-09 * 3 -3.525690175224303e+00 -3.525690175214015e+00 1.02878e-11 1.37453e-09 * ----------------------------------------------------------------------------------------------------- 14 Y 1 6.345739412980518e-01 6.345739412867912e-01 1.12605e-11 7.65036e-10 2 1.103475336431745e+00 1.103475336434158e+00 2.41274e-12 9.22236e-11 3 -8.320061119731789e-01 -8.320061119746788e-01 1.49991e-12 7.74247e-10 ----------------------------------------------------------------------------------------------------- 15 Y 1 4.206228975874969e+00 4.206228975867687e+00 7.28129e-12 6.97611e-11 2 -1.110019663280622e+00 -1.110019663299670e+00 1.90477e-11 3.92084e-11 3 3.196922189790634e+00 3.196922189788450e+00 2.18403e-12 5.37905e-10 ----------------------------------------------------------------------------------------------------- 16 Y 1 -9.783173464929795e-01 -9.783173465023282e-01 9.34863e-12 6.90862e-11 2 3.660003468386013e+00 3.660003468400674e+00 1.46612e-11 1.24003e-10 3 2.725787897231249e-02 2.725787894322128e-02 2.90912e-11 1.92218e-10 ----------------------------------------------------------------------------------------------------- 17 Y 1 -4.995723018508453e-01 -4.995723018522464e-01 1.40105e-12 4.49467e-10 2 1.668995902538644e-02 1.668995901702583e-02 8.36061e-12 5.04479e-11 3 -2.625301539676934e-01 -2.625301539744207e-01 6.72729e-12 3.88323e-10 ----------------------------------------------------------------------------------------------------- 18 Y 1 -9.665959313930626e-02 -9.665959312478752e-02 1.45187e-11 1.16032e-10 2 -1.383833941290404e-01 -1.383833941255578e-01 3.48269e-12 1.77185e-10 3 -1.076479730885144e+00 -1.076479730867038e+00 1.81064e-11 2.66121e-10 ----------------------------------------------------------------------------------------------------- 19 Y 1 -1.415485023984347e+00 -1.415485023979528e+00 4.81948e-12 1.19946e-10 2 -1.344487906977066e+00 -1.344487906985553e+00 8.48699e-12 1.04517e-09 3 1.211019620386075e+00 1.211019620385751e+00 3.23963e-13 1.11915e-10 ----------------------------------------------------------------------------------------------------- 20 Y 1 -5.600936409747350e-01 -5.600936409956739e-01 2.09389e-11 1.95165e-10 2 -6.963977520910594e-01 -6.963977520795926e-01 1.14667e-11 2.29805e-10 3 5.387775516913637e-01 5.387775517129703e-01 2.16066e-11 1.28016e-10 ----------------------------------------------------------------------------------------------------- 21 Y 1 8.624615495758594e-01 8.624615496084863e-01 3.26269e-11 5.08018e-10 2 -1.276767539210243e+00 -1.276767539213780e+00 3.53695e-12 1.30917e-10 3 -1.283685347003364e+00 -1.283685347007319e+00 3.95461e-12 7.31146e-11 ----------------------------------------------------------------------------------------------------- 22 Y 1 4.622556217645267e-01 4.622556217587687e-01 5.75801e-12 1.19621e-10 2 -2.327922185339419e-01 -2.327922186057325e-01 7.17906e-11 1.93174e-10 3 -9.916116524080461e-01 -9.916116523769822e-01 3.10638e-11 1.23056e-10 ----------------------------------------------------------------------------------------------------- 23 Y 1 7.008857592736109e-02 7.008857592287959e-02 4.48150e-12 2.08862e-10 2 -2.166605575498019e-01 -2.166605575616721e-01 1.18703e-11 1.14978e-10 3 5.864727863685971e-02 5.864727861315396e-02 2.37057e-11 1.48207e-10 ----------------------------------------------------------------------------------------------------- 24 Y 1 1.155319402257124e+00 1.155319402248307e+00 8.81695e-12 2.88014e-11 2 2.067535378909878e+00 2.067535378902142e+00 7.73603e-12 3.51912e-10 3 1.326146215094361e+00 1.326146215104978e+00 1.06175e-11 7.46581e-11 ----------------------------------------------------------------------------------------------------- 25 Y 1 -1.682565990977593e+00 -1.682565990985970e+00 8.37774e-12 1.39922e-10 2 -8.287876815469835e-01 -8.287876815690708e-01 2.20873e-11 6.78334e-11 3 -1.894160137781658e+00 -1.894160137789256e+00 7.59726e-12 8.57507e-11 ----------------------------------------------------------------------------------------------------- 26 Y 1 -1.838775460798781e+00 -1.838775460819619e+00 2.08378e-11 4.16860e-11 2 2.979327284185468e+00 2.979327284203626e+00 1.81584e-11 3.28555e-11 3 -2.118903037468647e+00 -2.118903037464241e+00 4.40536e-12 4.74635e-10 ----------------------------------------------------------------------------------------------------- 27 Y 1 1.621209805484902e+00 1.621209805478306e+00 6.59628e-12 2.82148e-11 2 -1.899229804132729e+00 -1.899229804157471e+00 2.47422e-11 1.81403e-10 3 2.689506235762519e+00 2.689506235726594e+00 3.59250e-11 2.48433e-09 * ----------------------------------------------------------------------------------------------------- 28 Y 1 -1.607924977143237e+00 -1.607924977121599e+00 2.16380e-11 1.29972e-10 2 2.137835536060735e+00 2.137835536046556e+00 1.41789e-11 1.57554e-10 3 8.393812758722141e-01 8.393812758453092e-01 2.69049e-11 2.20294e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 1.443767881111130e+00 1.443767881140063e+00 2.89331e-11 1.21696e-09 2 -2.869405170745833e+00 -2.869405170750179e+00 4.34675e-12 3.20164e-10 3 4.022202550646494e-01 4.022202550695186e-01 4.86916e-12 2.76460e-09 * ----------------------------------------------------------------------------------------------------- 30 Y 1 1.123956319818139e+00 1.123956319826622e+00 8.48277e-12 5.83344e-10 2 3.719280752358540e-01 3.719280752324680e-01 3.38607e-12 5.26605e-11 3 -5.544502325581953e-01 -5.544502325417541e-01 1.64412e-11 2.73568e-10 ----------------------------------------------------------------------------------------------------- 31 Y 1 3.928179446560034e-01 3.928179446621443e-01 6.14092e-12 6.69176e-11 2 3.592597476168628e-01 3.592597476504164e-01 3.35536e-11 1.17315e-09 3 1.176517009703279e+00 1.176517009731351e+00 2.80722e-11 3.94946e-11 ----------------------------------------------------------------------------------------------------- 32 Y 1 9.511057675924663e-01 9.511057675942202e-01 1.75382e-12 5.40423e-12 2 9.109052561165564e-01 9.109052561184872e-01 1.93079e-12 3.98173e-10 3 2.261869713457295e+00 2.261869713485352e+00 2.80567e-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 3.685134537189312e-01 2.46969e-13 5.46461e-11 2 4.060691572682454e-01 4.060691572664353e-01 1.81005e-12 2.85238e-11 3 4.998999174642746e-01 4.998999174624121e-01 1.86251e-12 4.95964e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.244266160098104e+00 -1.244266160095796e+00 2.30771e-12 9.42737e-11 2 2.958235463125147e-01 2.958235463011314e-01 1.13833e-11 1.21432e-10 3 -6.167464369494862e-01 -6.167464369201822e-01 2.93040e-11 1.32585e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -1.080194793292354e+00 -1.080194793292609e+00 2.54907e-13 3.60549e-10 2 -4.048302834319908e-01 -4.048302834313295e-01 6.61304e-13 4.23070e-11 3 3.765331130534396e-01 3.765331130409326e-01 1.25070e-11 8.38080e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 2.736564865888710e-01 2.736564865829981e-01 5.87297e-12 6.76739e-11 2 -1.618910284521302e-01 -1.618910284527240e-01 5.93858e-13 5.09915e-10 3 -2.205003379492592e-01 -2.205003379437127e-01 5.54651e-12 5.00511e-10 ----------------------------------------------------------------------------------------------------- 5 Y 1 3.893095644328028e-01 3.893095644361288e-01 3.32595e-12 6.33718e-11 2 -9.577042698587677e-01 -9.577042698826119e-01 2.38443e-11 4.10099e-11 3 -9.432199716560166e-01 -9.432199716586275e-01 2.61091e-12 4.62947e-10 ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.799008683605332e-02 1.799008679549880e-02 4.05545e-11 9.26715e-11 2 2.483940380092387e-01 2.483940380116425e-01 2.40374e-12 1.30006e-11 3 9.635409212588224e-02 9.635409212442474e-02 1.45750e-12 2.68862e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 -9.895619283947488e-02 -9.895619283220800e-02 7.26688e-12 8.15204e-10 2 1.871464681358033e-01 1.871464681423516e-01 6.54832e-12 5.65542e-11 3 1.645988100066250e-01 1.645988100058546e-01 7.70439e-13 1.38246e-10 ----------------------------------------------------------------------------------------------------- 8 Y 1 1.152230861133978e+00 1.152230861140920e+00 6.94245e-12 3.56488e-10 2 1.663102520180894e-01 1.663102520051749e-01 1.29146e-11 2.92213e-10 3 1.718702429597995e+00 1.718702429629294e+00 3.12987e-11 2.23269e-10 ----------------------------------------------------------------------------------------------------- 9 Y 1 1.884862029688057e-01 1.884862029784073e-01 9.60157e-12 2.81724e-10 2 -7.328414884111367e-01 -7.328414884074695e-01 3.66718e-12 1.14771e-09 3 -1.847066127364457e-01 -1.847066127421909e-01 5.74524e-12 5.93381e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 6.793072189254616e-02 6.793072189408758e-02 1.54142e-12 3.37630e-10 2 -1.735822815649340e-01 -1.735822815614736e-01 3.46040e-12 7.40623e-11 3 2.840727127461756e-01 2.840727127410005e-01 5.17508e-12 2.68884e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -6.507970526214063e-01 -6.507970525891532e-01 3.22531e-11 1.13701e-10 2 6.874980756691772e-01 6.874980756829323e-01 1.37551e-11 1.39855e-10 3 -5.903895987648137e-02 -5.903895986302615e-02 1.34552e-11 1.50292e-09 * ----------------------------------------------------------------------------------------------------- 12 Mg 1 2.820251057945166e-01 2.820251057872104e-01 7.30621e-12 5.57676e-11 2 1.851398053298079e-01 1.851398053469461e-01 1.71382e-11 9.35513e-10 3 4.416079225849716e-01 4.416079225766638e-01 8.30780e-12 1.35037e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -6.435044039904135e-01 -6.435044039887381e-01 1.67544e-12 2.35697e-09 * 2 2.029034449688012e-02 2.029034450215156e-02 5.27144e-12 4.42972e-10 3 -3.874165844145590e-01 -3.874165844003584e-01 1.42006e-11 3.83654e-11 ----------------------------------------------------------------------------------------------------- 14 Y 1 8.482473919199593e-01 8.482473918698032e-01 5.01561e-11 5.41702e-11 2 6.491186684735802e-01 6.491186684727202e-01 8.60090e-13 2.10848e-09 * 3 -7.473299622135174e-01 -7.473299621939792e-01 1.95383e-11 6.60796e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 3.351787543192439e-01 3.351787543096278e-01 9.61609e-12 4.89149e-10 2 -2.740175868791437e-01 -2.740175868704132e-01 8.73052e-12 1.86504e-10 3 5.808033035636450e-01 5.808033035661145e-01 2.46958e-12 8.12874e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -5.062027581052952e-01 -5.062027581043395e-01 9.55791e-13 1.33376e-10 2 -1.355239836846421e-01 -1.355239836677461e-01 1.68960e-11 3.24721e-10 3 7.708675877414713e-01 7.708675877558707e-01 1.43994e-11 1.29148e-09 * ----------------------------------------------------------------------------------------------------- 17 Mg 1 9.639051074112394e-02 9.639051073989124e-02 1.23269e-12 8.88027e-12 2 1.482477159129770e-01 1.482477159245100e-01 1.15330e-11 7.11615e-11 3 -2.719116037943222e-01 -2.719116037985098e-01 4.18759e-12 5.88054e-10 ----------------------------------------------------------------------------------------------------- 18 Y 1 6.685383597296315e-01 6.685383597176939e-01 1.19376e-11 8.72389e-11 2 -1.898555320345247e-01 -1.898555320372934e-01 2.76870e-12 3.32049e-11 3 -1.479304821443998e+00 -1.479304821463627e+00 1.96287e-11 8.97622e-11 ----------------------------------------------------------------------------------------------------- 19 Y 1 -3.549646440401097e-02 -3.549646441916095e-02 1.51500e-11 2.07190e-09 * 2 -1.097084938999266e+00 -1.097084939005113e+00 5.84710e-12 4.87643e-11 3 5.468007117811022e-01 5.468007117773087e-01 3.79352e-12 4.64226e-11 ----------------------------------------------------------------------------------------------------- 20 Y 1 -1.350709171546857e+00 -1.350709171551446e+00 4.58855e-12 2.25129e-11 2 -5.773395496647619e-01 -5.773395496655886e-01 8.26783e-13 1.17469e-09 3 7.441656211622759e-01 7.441656211724187e-01 1.01428e-11 1.89719e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 3.355592045769762e-01 3.355592045761894e-01 7.86815e-13 9.70918e-10 2 2.396411249612919e-01 2.396411249354931e-01 2.57989e-11 1.21405e-10 3 -2.274376094916492e-01 -2.274376095063993e-01 1.47501e-11 2.31953e-10 ----------------------------------------------------------------------------------------------------- 22 Y 1 4.197376215542032e-01 4.197376215591093e-01 4.90613e-12 4.29289e-10 2 -1.070438239460752e+00 -1.070438239471329e+00 1.05764e-11 4.89715e-10 3 -6.909879742952025e-01 -6.909879742857598e-01 9.44278e-12 3.30904e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -7.716687973222972e-02 -7.716687973882244e-02 6.59273e-12 4.71869e-11 2 -2.481419403132673e-01 -2.481419403008833e-01 1.23840e-11 5.19531e-11 3 6.378059568899766e-03 6.378059561860916e-03 7.03885e-12 1.36701e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 1.970712801342991e-01 1.970712801222673e-01 1.20318e-11 4.00805e-11 2 4.821534352933117e-01 4.821534352865715e-01 6.74022e-12 7.31099e-11 3 4.149032611047321e-02 4.149032608912264e-02 2.13506e-11 2.42142e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -1.380350568453865e-01 -1.380350568086721e-01 3.67145e-11 1.15567e-10 2 1.344086790796915e-01 1.344086790879633e-01 8.27174e-12 4.68616e-11 3 -6.145427559272668e-01 -6.145427559241453e-01 3.12150e-12 8.12175e-10 ----------------------------------------------------------------------------------------------------- 26 Y 1 -2.610461934442254e-01 -2.610461934958658e-01 5.16405e-11 7.26048e-11 2 2.016537631453629e-01 2.016537631221242e-01 2.32387e-11 2.19291e-10 3 -9.785119777092685e-01 -9.785119776991644e-01 1.01040e-11 2.48230e-10 ----------------------------------------------------------------------------------------------------- 27 Y 1 4.321652214739141e-01 4.321652215011158e-01 2.72017e-11 7.75035e-10 2 4.782879892944939e-01 4.782879893284050e-01 3.39111e-11 7.39526e-11 3 5.948449686202097e-01 5.948449686125827e-01 7.62701e-12 1.31451e-10 ----------------------------------------------------------------------------------------------------- 28 Y 1 -3.551918294183752e-01 -3.551918294270456e-01 8.67040e-12 1.98885e-10 2 4.723138926273856e-01 4.723138926287502e-01 1.36463e-12 4.75909e-11 3 1.892777118766389e-01 1.892777118765120e-01 1.26954e-13 1.31294e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 -7.359292171090279e-01 -7.359292171173006e-01 8.27272e-12 1.20428e-10 2 -1.884880896713207e-01 -1.884880896380361e-01 3.32847e-11 2.75219e-10 3 -5.896044811712322e-01 -5.896044811406632e-01 3.05690e-11 3.22749e-10 ----------------------------------------------------------------------------------------------------- 30 Y 1 7.408985384481280e-01 7.408985384593794e-01 1.12513e-11 1.52563e-10 2 8.089964163244791e-01 8.089964162928962e-01 3.15828e-11 1.46801e-10 3 -1.052121880602724e+00 -1.052121880630836e+00 2.81117e-11 4.94298e-11 ----------------------------------------------------------------------------------------------------- 31 Y 1 5.511643889355661e-01 5.511643889437601e-01 8.19400e-12 8.27570e-11 2 -3.987364814191596e-01 -3.987364814228908e-01 3.73113e-12 6.59436e-11 3 1.019451186348214e+00 1.019451186346714e+00 1.49991e-12 1.01301e-10 ----------------------------------------------------------------------------------------------------- 32 Y 1 -1.875975817526360e-01 -1.875975817740362e-01 2.14002e-11 4.08132e-11 2 7.989823214934682e-01 7.989823214913029e-01 2.16527e-12 3.34724e-10 3 9.875334958791352e-01 9.875334959204400e-01 4.13048e-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.