!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JeongParkDo_2018_PdCo__MO_101997554790_000 Supported species : Co Pd 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 = Co | a0 = 3.5365657806396484 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 4.844059082571763e-01 4.844059082823368e-01 2.51605e-11 6.93892e-11 2 -1.873245911468095e-01 -1.873245911443072e-01 2.50225e-12 3.25882e-11 3 -3.970657872564857e-01 -3.970657872490844e-01 7.40130e-12 1.57467e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.152454984862768e+00 -1.152454984827730e+00 3.50380e-11 1.66978e-10 2 1.019928717906813e-01 1.019928718272781e-01 3.65969e-11 1.03222e-10 3 1.284631146061368e+00 1.284631146051825e+00 9.54281e-12 4.17535e-11 ----------------------------------------------------------------------------------------------------- 3 Co 1 5.503009317421776e-01 5.503009317583573e-01 1.61796e-11 8.59210e-10 2 9.701145893064959e-01 9.701145893101655e-01 3.66962e-12 1.41321e-10 3 -9.430537037846870e-01 -9.430537037925661e-01 7.87914e-12 1.88852e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.834598313288674e+00 1.834598313298410e+00 9.73599e-12 5.44229e-10 2 3.372189024230050e-01 3.372189024217921e-01 1.21281e-12 3.58958e-10 3 5.131380278106557e-01 5.131380277989117e-01 1.17439e-11 8.21634e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.832255305883843e-01 -1.832255305983754e-01 9.99117e-12 1.91451e-10 2 3.324702247714865e-01 3.324702247858550e-01 1.43685e-11 4.75072e-10 3 9.781914020559449e-01 9.781914020736955e-01 1.77506e-11 1.15584e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -3.598660626853604e-01 -3.598660626661604e-01 1.92000e-11 1.86032e-10 2 3.927276230528980e-01 3.927276230749302e-01 2.20322e-11 1.42315e-10 3 2.864371092553946e-01 2.864371092767283e-01 2.13337e-11 1.56669e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.758394423713005e+00 1.758394423712205e+00 8.00027e-13 7.83973e-09 * 2 -2.208160142513479e+00 -2.208160142518424e+00 4.94449e-12 3.50630e-10 3 -2.513199164887185e+00 -2.513199164824252e+00 6.29332e-11 1.83487e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -1.263278588180905e+00 -1.263278588184769e+00 3.86335e-12 1.20017e-10 2 -1.443019019302806e+00 -1.443019019305979e+00 3.17324e-12 2.82127e-10 3 -1.441599657392853e+00 -1.441599657391111e+00 1.74216e-12 1.83361e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 3.358340472034914e-01 3.358340471853377e-01 1.81537e-11 7.93105e-11 2 -5.935568288287337e-01 -5.935568288544826e-01 2.57488e-11 1.62491e-10 3 6.227125685152515e-01 6.227125685297469e-01 1.44954e-11 4.84739e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.928097454999505e+00 -1.928097454898701e+00 1.00804e-10 2.39457e-10 2 -1.757323086325432e-01 -1.757323086437998e-01 1.12566e-11 5.80580e-10 3 -1.712138424760917e+00 -1.712138424663413e+00 9.75038e-11 3.16599e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -8.232198175225061e-01 -8.232198175562659e-01 3.37599e-11 5.54636e-10 2 4.327611097434132e-01 4.327611097652434e-01 2.18302e-11 2.42012e-10 3 1.784154619318086e-01 1.784154619359696e-01 4.16106e-12 5.23420e-11 ----------------------------------------------------------------------------------------------------- 12 Co 1 7.263566761239197e-01 7.263566761461866e-01 2.22669e-11 2.90374e-10 2 3.272025611264597e-02 3.272025606942179e-02 4.32242e-11 7.49403e-11 3 2.196155230057134e-02 2.196155226566744e-02 3.49039e-11 4.91211e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.445520866320519e+00 -1.445520866319176e+00 1.34359e-12 2.96032e-10 2 -1.580038668862978e+00 -1.580038668870928e+00 7.95009e-12 2.13542e-10 3 -2.319119175328621e+00 -2.319119175349659e+00 2.10383e-11 2.05454e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 2.895378653149693e-01 2.895378653242369e-01 9.26759e-12 2.24090e-11 2 6.937909233340531e-01 6.937909233390454e-01 4.99223e-12 2.90846e-10 3 -1.523194566032807e-01 -1.523194566262248e-01 2.29441e-11 1.48584e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.438926959286141e+00 2.438926959313870e+00 2.77289e-11 2.56355e-11 2 -1.795405195645772e+00 -1.795405195564685e+00 8.10876e-11 2.13097e-10 3 3.203790532820597e-01 3.203790533001360e-01 1.80763e-11 2.21905e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.483410855491986e+00 1.483410855490354e+00 1.63114e-12 4.32465e-10 2 1.556796334667690e+00 1.556796334630180e+00 3.75104e-11 2.56188e-09 * 3 2.302480817114569e+00 2.302480817152206e+00 3.76366e-11 6.02991e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 1.557185460159917e-02 1.557185460909255e-02 7.49338e-12 1.23412e-10 2 5.823671825327112e-01 5.823671825242098e-01 8.50142e-12 6.37202e-09 * 3 -5.359082630265850e-01 -5.359082630304686e-01 3.88356e-12 5.55164e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.835184887330367e-01 -3.835184887642985e-01 3.12618e-11 3.62120e-09 * 2 2.773427188116738e-01 2.773427188206782e-01 9.00435e-12 5.59928e-11 3 3.472976780257409e-01 3.472976780460730e-01 2.03321e-11 5.22440e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 1.608695691905108e+00 1.608695691885251e+00 1.98572e-11 4.29469e-10 2 1.834463465641478e-01 1.834463465420928e-01 2.20550e-11 1.05300e-10 3 6.490135332996907e-02 6.490135331269060e-02 1.72785e-11 1.77501e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.803276653606054e-01 1.803276651917820e-01 1.68823e-10 8.86536e-10 2 8.736399595977996e-01 8.736399595973593e-01 4.40314e-13 1.36336e-10 3 -4.663882071521113e-01 -4.663882071612032e-01 9.09195e-12 7.44598e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.781296378817282e+00 -1.781296378859582e+00 4.23006e-11 1.27444e-10 2 7.919283512608295e-01 7.919283512187970e-01 4.20325e-11 1.49379e-10 3 1.507948800734778e+00 1.507948800763157e+00 2.83789e-11 4.85802e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.872566599431138e-01 -6.872566599375194e-01 5.59441e-12 1.48337e-10 2 1.704518927740484e+00 1.704518927785449e+00 4.49656e-11 4.14482e-10 3 2.065460033976219e+00 2.065460033845158e+00 1.31062e-10 5.69083e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 -5.283018907820380e-01 -5.283018907710249e-01 1.10132e-11 4.58519e-11 2 4.352243588140400e-01 4.352243588217328e-01 7.69285e-12 2.78203e-10 3 -3.290485908109277e-01 -3.290485908234897e-01 1.25620e-11 5.40907e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 4.791290725465200e-01 4.791290725917115e-01 4.51915e-11 5.53233e-10 2 -9.981397750151816e-02 -9.981397750341611e-02 1.89795e-12 4.29295e-10 3 -1.482946642637129e+00 -1.482946642619297e+00 1.78317e-11 5.35475e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.292576188182523e+00 -1.292576188179090e+00 3.43348e-12 1.61915e-10 2 -8.652067079833897e-01 -8.652067079889119e-01 5.52214e-12 1.20917e-09 3 4.971907333742142e-01 4.971907334007721e-01 2.65579e-11 1.33668e-08 * ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.871450883395532e-01 -1.871450883224891e-01 1.70641e-11 7.91888e-10 2 2.568659108577959e-01 2.568659108546817e-01 3.11423e-12 9.27986e-11 3 -5.392395151422759e-01 -5.392395151459379e-01 3.66207e-12 1.82598e-09 * ----------------------------------------------------------------------------------------------------- 27 Co 1 1.290261623045494e+00 1.290261623022485e+00 2.30094e-11 1.14095e-10 2 -3.142674023086723e+00 -3.142674023086598e+00 1.24345e-13 6.21284e-10 3 -6.757849059556983e-02 -6.757849059717778e-02 1.60795e-12 1.37278e-08 * ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.124422716516864e+00 -1.124422716450102e+00 6.67624e-11 1.88529e-10 2 1.336356790014652e+00 1.336356790003822e+00 1.08298e-11 1.14445e-10 3 -4.805836071857809e-01 -4.805836071887519e-01 2.97101e-12 4.57918e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 -6.689013660231737e-01 -6.689013660368001e-01 1.36263e-11 2.85582e-10 2 4.867466576160992e-01 4.867466576274053e-01 1.13061e-11 3.20345e-09 * 3 2.018824201296071e+00 2.018824201290452e+00 5.61950e-12 4.37573e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -4.239734571687272e-01 -4.239734572249337e-01 5.62065e-11 4.48021e-10 2 1.257423200297493e+00 1.257423200308369e+00 1.08755e-11 5.96566e-09 * 3 1.175290777236220e+00 1.175290777210766e+00 2.54545e-11 1.70481e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -6.931063172444012e-01 -6.931063173463631e-01 1.01962e-10 3.80927e-10 2 -9.306040785147869e-01 -9.306040785692655e-01 5.44786e-11 3.08876e-10 3 -4.433916131123031e-01 -4.433916131133533e-01 1.05022e-12 4.94272e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.450409969029793e+00 1.450409968964144e+00 6.56493e-11 4.04181e-10 2 -1.491769729055586e-02 -1.491769734631455e-02 5.57587e-11 1.16329e-10 3 -3.616804166241258e-01 -3.616804165790314e-01 4.50944e-11 2.33870e-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 = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 3.73775e-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. MONOATOMIC STRUCTURE -- Species = Pd | a0 = 3.889087677001953 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 -7.424350353445283e-01 -7.424350353575702e-01 1.30419e-11 3.30945e-10 2 -4.676270982006421e-01 -4.676270982016356e-01 9.93483e-13 1.16839e-10 3 -9.277861316558942e-01 -9.277861316620837e-01 6.18949e-12 7.93752e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -1.100998307444504e+00 -1.100998307450288e+00 5.78382e-12 7.36970e-11 2 2.016824822808288e+00 2.016824822816012e+00 7.72449e-12 1.56740e-09 * 3 -8.857210450819495e-01 -8.857210450977544e-01 1.58049e-11 2.34124e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 8.430107212525987e-01 8.430107212494965e-01 3.10219e-12 1.78675e-10 2 -1.654680329617585e+00 -1.654680329685694e+00 6.81084e-11 6.10418e-11 3 1.901475405701463e+00 1.901475405705098e+00 3.63509e-12 6.28561e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.739522802792394e-01 -1.739522802684482e-01 1.07912e-11 1.78407e-10 2 1.143908169792163e+00 1.143908169785854e+00 6.30962e-12 1.51011e-10 3 5.693208525896505e-01 5.693208525898507e-01 2.00173e-13 1.72402e-11 ----------------------------------------------------------------------------------------------------- 5 Pd 1 6.990718635561834e-01 6.990718635892690e-01 3.30855e-11 4.58303e-11 2 -7.695195954114814e-01 -7.695195954038586e-01 7.62279e-12 1.02727e-10 3 1.232162444953930e+00 1.232162444997637e+00 4.37077e-11 7.53491e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.205193967325202e-02 -1.205193966281471e-02 1.04373e-11 6.73415e-11 2 -3.334461807676222e-01 -3.334461807797444e-01 1.21222e-11 3.53130e-10 3 -8.655575173521409e-01 -8.655575173584044e-01 6.26343e-12 2.78889e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 4.383689829372084e-01 4.383689829123644e-01 2.48440e-11 1.37827e-10 2 4.773504368892291e-01 4.773504368829873e-01 6.24184e-12 2.14730e-11 3 -2.667230280368619e-01 -2.667230280267552e-01 1.01066e-11 3.04961e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.178879155933186e-01 2.178879155748109e-01 1.85078e-11 1.87636e-10 2 4.426839750346291e+00 4.426839750405362e+00 5.90710e-11 2.04134e-10 3 -5.199897332275506e+00 -5.199897332371061e+00 9.55556e-11 1.39423e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 -5.826740498891988e-01 -5.826740498685935e-01 2.06053e-11 3.77590e-10 2 -7.460760372314080e-01 -7.460760372505812e-01 1.91732e-11 1.38671e-10 3 -1.147252132946260e-01 -1.147252133323359e-01 3.77100e-11 1.88509e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 6.175259102269646e-01 6.175259102141653e-01 1.27993e-11 8.65844e-11 2 9.599588987209769e-01 9.599588987329065e-01 1.19296e-11 1.55585e-10 3 -8.027966278306132e-01 -8.027966278320061e-01 1.39289e-12 9.09033e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 1.679929762417170e+00 1.679929762440177e+00 2.30072e-11 6.07828e-10 2 -4.232464493551981e-01 -4.232464493468364e-01 8.36176e-12 3.04295e-10 3 2.118596337187856e+00 2.118596337183275e+00 4.58078e-12 2.84951e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 3.829616179863735e-01 3.829616180105122e-01 2.41387e-11 3.60125e-10 2 -2.523786672754034e-01 -2.523786672795382e-01 4.13486e-12 2.77176e-11 3 3.256840010452896e-01 3.256840010288470e-01 1.64426e-11 3.19955e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -4.724123360504434e+00 -4.724123360443703e+00 6.07310e-11 4.17103e-10 2 9.857390591914210e-01 9.857390592439150e-01 5.24940e-11 9.20821e-11 3 -5.773674483977743e+00 -5.773674484044220e+00 6.64766e-11 6.06330e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -3.699466980815044e-01 -3.699466980852115e-01 3.70709e-12 6.17517e-10 2 -1.864483124892270e+00 -1.864483124874121e+00 1.81488e-11 8.22917e-11 3 2.661717971566795e-02 2.661717971518906e-02 4.78888e-13 6.94362e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 5.796665777082943e+00 5.796665777165037e+00 8.20943e-11 8.71680e-10 2 1.443942417133346e+00 1.443942417127453e+00 5.89373e-12 2.61941e-10 3 6.129163191880848e+00 6.129163191844445e+00 3.64029e-11 1.87510e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -1.805621970780972e+00 -1.805621970821166e+00 4.01932e-11 1.03313e-10 2 6.186655820746633e-01 6.186655821530993e-01 7.84360e-11 5.29551e-10 3 1.415747857927786e+00 1.415747857882447e+00 4.53400e-11 2.22458e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 8.402882108604394e-01 8.402882108328004e-01 2.76390e-11 1.23766e-09 2 7.327351251767580e-01 7.327351252066298e-01 2.98718e-11 4.76408e-10 3 -4.248849339517137e-02 -4.248849342014376e-02 2.49724e-11 1.39190e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -7.520452805755513e-01 -7.520452805234435e-01 5.21078e-11 3.33900e-10 2 -8.641984313217370e-01 -8.641984313660028e-01 4.42658e-11 5.41424e-10 3 8.699785523963157e-01 8.699785524480064e-01 5.16907e-11 2.65775e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.501604562858414e+00 -1.501604562851218e+00 7.19536e-12 4.01941e-10 2 -3.288200946073440e-01 -3.288200946422246e-01 3.48805e-11 9.73594e-10 3 -1.554222582655165e-01 -1.554222582610982e-01 4.41833e-12 1.23580e-09 ----------------------------------------------------------------------------------------------------- 20 Pd 1 7.451800622227963e-01 7.451800622451140e-01 2.23177e-11 2.35968e-10 2 -1.408319433916790e-01 -1.408319433661959e-01 2.54831e-11 3.91145e-10 3 -7.884027770822101e-01 -7.884027770773481e-01 4.86200e-12 3.91120e-09 * ----------------------------------------------------------------------------------------------------- 21 Pd 1 -2.124532496584179e+00 -2.124532496622825e+00 3.86455e-11 1.65864e-10 2 -6.421985203851022e+00 -6.421985203816466e+00 3.45555e-11 3.77124e-10 3 4.009419109429524e+00 4.009419109451342e+00 2.18181e-11 3.52055e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 4.644556765657158e+00 4.644556765595166e+00 6.19922e-11 7.90630e-10 2 -7.744204586626983e-01 -7.744204585255562e-01 1.37142e-10 7.96153e-10 3 1.935802976844202e-02 1.935802979140646e-02 2.29644e-11 1.02642e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -9.600210140856381e-01 -9.600210140880131e-01 2.37499e-12 2.97643e-10 2 4.734409370517580e-01 4.734409370634696e-01 1.17115e-11 1.51115e-10 3 -1.637663694913442e+00 -1.637663694925179e+00 1.17371e-11 8.16121e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -4.170292229440780e-01 -4.170292229196427e-01 2.44353e-11 1.73760e-10 2 9.897287953204593e-01 9.897287952875852e-01 3.28741e-11 5.94297e-11 3 1.660977175815812e+00 1.660977175810994e+00 4.81726e-12 5.72472e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 3.793961600115756e-01 3.793961599705934e-01 4.09822e-11 2.65182e-10 2 -4.716485393440776e-01 -4.716485393653934e-01 2.13158e-11 2.19103e-09 * 3 -4.050255178695839e-03 -4.050255213411250e-03 3.47154e-11 3.77298e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -1.707922488497407e+00 -1.707922488484581e+00 1.28266e-11 4.05171e-10 2 1.139767925126179e-01 1.139767924814646e-01 3.11534e-11 8.57958e-10 3 -3.952561146777570e+00 -3.952561146762146e+00 1.54237e-11 5.69871e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -1.019007068277817e+00 -1.019007068401611e+00 1.23794e-10 6.71469e-10 2 -6.910935828000023e-01 -6.910935827882396e-01 1.17627e-11 1.65841e-10 3 5.269714135225316e-01 5.269714135310319e-01 8.50031e-12 3.89112e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -3.349538176167492e-01 -3.349538175932443e-01 2.35049e-11 2.62806e-10 2 -6.417739167398724e-01 -6.417739167477177e-01 7.84528e-12 2.25723e-10 3 -7.383452683816473e-02 -7.383452686276255e-02 2.45978e-11 1.37134e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.360239355745230e+00 -1.360239355589302e+00 1.55927e-10 7.57072e-10 2 3.224330312068923e+00 3.224330312056750e+00 1.21729e-11 3.61648e-11 3 -9.937641727016722e-01 -9.937641727781314e-01 7.64593e-11 3.11630e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -7.415031770517956e-01 -7.415031770667049e-01 1.49093e-11 3.61285e-11 2 -1.012864336724904e+00 -1.012864336678667e+00 4.62366e-11 6.93634e-11 3 -3.980379076358052e-01 -3.980379076521423e-01 1.63371e-11 4.51134e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 4.818555202573222e-03 4.818555193864609e-03 8.70861e-12 5.99930e-11 2 3.943801012255159e-01 3.943801012968607e-01 7.13448e-11 2.55554e-10 3 -3.254319335103489e-02 -3.254319335418444e-02 3.14954e-12 3.45321e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 3.140999821227191e+00 3.140999821223112e+00 4.07940e-12 5.19954e-10 2 -1.427272101174632e-01 -1.427272101318303e-01 1.43671e-11 1.90831e-10 3 2.110178253709501e+00 2.110178253764546e+00 5.50449e-11 2.05774e-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 = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 8.57117e-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 = Co Pd | a0 = 3.732960582108899 | (Configuration in file "config-CoPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -1.839890665979451e+00 -1.839890665986421e+00 6.96931e-12 3.14726e-11 2 -3.373359368754963e+00 -3.373359368746403e+00 8.55938e-12 6.16129e-11 3 6.124900000135630e-01 6.124900000122712e-01 1.29186e-12 6.29592e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 3.501744515162316e+00 3.501744515148787e+00 1.35292e-11 3.03160e-10 2 2.606725209476228e+00 2.606725209461131e+00 1.50973e-11 1.02609e-10 3 3.878741144549556e-03 3.878741165759689e-03 2.12101e-11 2.26475e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -3.950210237004337e+00 -3.950210236983804e+00 2.05334e-11 2.95471e-08 * 2 -8.513787102008543e+00 -8.513787101916833e+00 9.17098e-11 1.42394e-09 * 3 -5.517977774176416e+00 -5.517977773978017e+00 1.98399e-10 4.70920e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 -2.048432392376264e+00 -2.048432392386252e+00 9.98845e-12 2.30060e-10 2 -1.676339439661057e+00 -1.676339439611650e+00 4.94069e-11 1.62800e-10 3 -2.367809783347662e+00 -2.367809783382564e+00 3.49023e-11 3.75350e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -1.029869737208423e+00 -1.029869737249046e+00 4.06231e-11 4.04574e-11 2 -4.491441189463107e-01 -4.491441189326403e-01 1.36703e-11 4.04697e-10 3 9.444373050767146e-01 9.444373050799364e-01 3.22176e-12 1.11113e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 1.002844083719777e-02 1.002844082615805e-02 1.10397e-11 3.29508e-10 2 1.110971130479631e+00 1.110971130479558e+00 7.28306e-14 1.40619e-11 3 1.023330417897837e+00 1.023330417888567e+00 9.27058e-12 1.29305e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 -7.706692239667378e-01 -7.706692239732964e-01 6.55864e-12 8.33167e-11 2 -3.536241402875219e-01 -3.536241403160281e-01 2.85062e-11 1.66409e-10 3 -2.499106207417833e-01 -2.499106207366147e-01 5.16856e-12 5.98876e-11 ----------------------------------------------------------------------------------------------------- 8 Co 1 5.716611852812691e+00 5.716611852868610e+00 5.59188e-11 5.27291e-10 2 3.005702670817753e+00 3.005702670801417e+00 1.63354e-11 2.37560e-10 3 -2.208366415126977e+00 -2.208366415025519e+00 1.01458e-10 9.76867e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 9.123502499494688e-01 9.123502499725373e-01 2.30685e-11 3.52155e-10 2 1.058497450128935e+00 1.058497450166753e+00 3.78175e-11 7.55884e-11 3 1.125958163505009e+00 1.125958163541952e+00 3.69429e-11 2.57189e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -2.433842651417126e-01 -2.433842651648396e-01 2.31271e-11 1.45328e-10 2 -1.082805053670637e+00 -1.082805053650758e+00 1.98794e-11 3.41699e-10 3 9.958731886804169e-01 9.958731886829310e-01 2.51410e-12 5.88011e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 2.800169045771965e+00 2.800169045716565e+00 5.54001e-11 6.36153e-10 2 3.744929040874315e+00 3.744929040867307e+00 7.00728e-12 3.93725e-10 3 -2.873524859759774e+00 -2.873524859776932e+00 1.71583e-11 1.31268e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 1.058484804764875e+00 1.058484804833526e+00 6.86511e-11 8.48459e-10 2 7.476172397138060e-01 7.476172397266414e-01 1.28354e-11 5.55080e-10 3 -6.906211932767340e-01 -6.906211932662422e-01 1.04918e-11 1.71300e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -6.742369241338348e-01 -6.742369240976870e-01 3.61479e-11 3.24660e-10 2 8.062818514955314e-03 8.062818542713700e-03 2.77584e-11 1.21409e-10 3 1.183619904988703e+00 1.183619905027338e+00 3.86347e-11 1.15656e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 -1.062677993024009e+00 -1.062677993025332e+00 1.32294e-12 1.18310e-11 2 -6.280825682142809e-01 -6.280825682184443e-01 4.16345e-12 1.36758e-09 * 3 7.890966942088053e-01 7.890966942268821e-01 1.80768e-11 2.13216e-09 * ----------------------------------------------------------------------------------------------------- 15 Co 1 1.242779651733994e+00 1.242779651712474e+00 2.15195e-11 8.22567e-09 * 2 6.626487972344063e-01 6.626487972030337e-01 3.13726e-11 3.11325e-10 3 -1.422758035530390e+00 -1.422758035501921e+00 2.84688e-11 3.99182e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -1.759539318130476e+00 -1.759539318113433e+00 1.70430e-11 1.57599e-10 2 -3.627714195526770e-02 -3.627714195104466e-02 4.22304e-12 3.75532e-10 3 -5.293542994672555e+00 -5.293542994708415e+00 3.58602e-11 1.93044e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -4.448363379650565e-01 -4.448363379806928e-01 1.56363e-11 3.56705e-10 2 -3.188832977222395e+00 -3.188832977240919e+00 1.85238e-11 2.36546e-10 3 -1.156142370936841e-02 -1.156142368842381e-02 2.09446e-11 1.04052e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.284991989756649e-01 -3.284991989128056e-01 6.28593e-11 1.98070e-10 2 4.617882655812568e+00 4.617882655743461e+00 6.91065e-11 3.72633e-10 3 7.304562312356635e+00 7.304562312305991e+00 5.06448e-11 3.65126e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -3.868717519916146e+00 -3.868717519941081e+00 2.49356e-11 3.19842e-10 2 -1.748946019531415e+00 -1.748946019515482e+00 1.59333e-11 4.28468e-11 3 6.430688518256070e-01 6.430688518249964e-01 6.10623e-13 8.05874e-11 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.023459118860541e+00 1.023459118853767e+00 6.77458e-12 3.17768e-11 2 1.770671361934013e+00 1.770671361949656e+00 1.56435e-11 2.48585e-10 3 1.953525194184355e+00 1.953525194176066e+00 8.28893e-12 9.86651e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.682345038500165e+00 -1.682345038545322e+00 4.51572e-11 2.66562e-10 2 -5.280579483645025e-01 -5.280579483390719e-01 2.54305e-11 1.63497e-10 3 -4.570756974007051e+00 -4.570756973971885e+00 3.51665e-11 4.22471e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 -8.458808900349765e-01 -8.458808900474984e-01 1.25220e-11 2.63335e-10 2 1.166482225840056e+00 1.166482225830348e+00 9.70735e-12 1.70187e-10 3 -9.188196732168311e-01 -9.188196732059943e-01 1.08368e-11 2.81811e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 3.342633808873201e+00 3.342633808844169e+00 2.90328e-11 3.08230e-10 2 -1.211807534175872e+00 -1.211807534179280e+00 3.40838e-12 4.62265e-09 * 3 2.347090218714633e+00 2.347090218739698e+00 2.50657e-11 1.39686e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 1.282782742999194e+00 1.282782742922213e+00 7.69813e-11 6.10549e-10 2 4.787866467033387e+00 4.787866467111733e+00 7.83453e-11 3.38336e-10 3 2.570990970974811e-01 2.570990971006758e-01 3.19467e-12 7.63377e-09 * ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.199405017626235e+00 -1.199405017625570e+00 6.64802e-13 7.17715e-09 * 2 -4.447199024591527e-01 -4.447199024860542e-01 2.69015e-11 5.98628e-11 3 7.969629602737769e-01 7.969629603297820e-01 5.60051e-11 5.08720e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -1.348282342030932e+00 -1.348282342026540e+00 4.39204e-12 3.94116e-09 * 2 1.733664375379962e+00 1.733664375320411e+00 5.95510e-11 7.36035e-10 3 -6.096535891368479e-01 -6.096535890891942e-01 4.76537e-11 3.37513e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.004426059155430e+00 1.004426059125083e+00 3.03466e-11 1.67986e-10 2 -2.123208876470779e+00 -2.123208876484413e+00 1.36335e-11 4.68636e-10 3 1.639421818945464e+00 1.639421818827886e+00 1.17578e-10 3.86924e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 2.069164882495234e-01 2.069164882108203e-01 3.87031e-11 5.48317e-11 2 -4.713608337435011e-01 -4.713608337335055e-01 9.99567e-12 1.42844e-10 3 -8.735374949964877e-01 -8.735374950213952e-01 2.49075e-11 2.56637e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -2.736140467916007e+00 -2.736140467845251e+00 7.07558e-11 8.47693e-10 2 -1.180471743038114e+00 -1.180471743045740e+00 7.62568e-12 4.00256e-10 3 2.691024884565841e+00 2.691024884516391e+00 4.94502e-11 8.10239e-09 * ----------------------------------------------------------------------------------------------------- 30 Pd 1 3.722070075413424e+00 3.722070075475105e+00 6.16804e-11 1.34538e-10 2 1.248346111240025e+00 1.248346111327910e+00 8.78848e-11 7.59864e-10 3 1.515761767360716e+00 1.515761767376534e+00 1.58182e-11 2.95452e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 2.105230845243933e+00 2.105230845239047e+00 4.88587e-12 4.08713e-11 2 -3.003597862975740e+00 -3.003597862982005e+00 6.26477e-12 8.69007e-11 3 1.095502170588245e+00 1.095502170591912e+00 3.66684e-12 4.64966e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -2.096670129897328e+00 -2.096670129900855e+00 3.52607e-12 2.97478e-11 2 1.744355077000011e+00 1.744355076986634e+00 1.33764e-11 3.22227e-11 3 6.861371402705211e-01 6.861371402467146e-01 2.38065e-11 3.75916e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 2, direction = 3: |F_model - F_numer| error = ----------------------- = 5.46830e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.57117e-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: B Comment: The letter grade B was assigned because the normalized error in the computation was 8.57117e-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.