!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 4.844059082823372e-01 2.51609e-11 6.93892e-11 2 -1.873245911468095e-01 -1.873245911443074e-01 2.50205e-12 3.25883e-11 3 -3.970657872564857e-01 -3.970657872490847e-01 7.40097e-12 1.57467e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.152454984862768e+00 -1.152454984827731e+00 3.50371e-11 1.66978e-10 2 1.019928717906813e-01 1.019928718272782e-01 3.65969e-11 1.03222e-10 3 1.284631146061368e+00 1.284631146051826e+00 9.54170e-12 4.17537e-11 ----------------------------------------------------------------------------------------------------- 3 Co 1 5.503009317421776e-01 5.503009317583577e-01 1.61801e-11 8.59211e-10 2 9.701145893064959e-01 9.701145893101664e-01 3.67051e-12 1.41321e-10 3 -9.430537037846870e-01 -9.430537037925670e-01 7.88003e-12 1.88851e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.834598313288674e+00 1.834598313298412e+00 9.73732e-12 5.44228e-10 2 3.372189024230050e-01 3.372189024217925e-01 1.21247e-12 3.58958e-10 3 5.131380278106557e-01 5.131380277989120e-01 1.17436e-11 8.21634e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.832255305883843e-01 -1.832255305983756e-01 9.99137e-12 1.91451e-10 2 3.324702247714865e-01 3.324702247858553e-01 1.43687e-11 4.75072e-10 3 9.781914020559449e-01 9.781914020736963e-01 1.77514e-11 1.15583e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -3.598660626853604e-01 -3.598660626661604e-01 1.92000e-11 1.86032e-10 2 3.927276230528980e-01 3.927276230749306e-01 2.20325e-11 1.42315e-10 3 2.864371092553946e-01 2.864371092767285e-01 2.13339e-11 1.56669e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.758394423713005e+00 1.758394423712204e+00 8.00915e-13 7.83973e-09 * 2 -2.208160142513479e+00 -2.208160142518426e+00 4.94671e-12 3.50632e-10 3 -2.513199164887185e+00 -2.513199164824254e+00 6.29314e-11 1.83487e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -1.263278588180905e+00 -1.263278588184770e+00 3.86446e-12 1.20017e-10 2 -1.443019019302806e+00 -1.443019019305980e+00 3.17413e-12 2.82128e-10 3 -1.441599657392853e+00 -1.441599657391112e+00 1.74127e-12 1.83359e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 3.358340472034914e-01 3.358340471853380e-01 1.81534e-11 7.93108e-11 2 -5.935568288287337e-01 -5.935568288544832e-01 2.57495e-11 1.62491e-10 3 6.227125685152515e-01 6.227125685297472e-01 1.44957e-11 4.84739e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.928097454999505e+00 -1.928097454898703e+00 1.00802e-10 2.39457e-10 2 -1.757323086325432e-01 -1.757323086438000e-01 1.12567e-11 5.80580e-10 3 -1.712138424760917e+00 -1.712138424663414e+00 9.75022e-11 3.16599e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 -8.232198175225061e-01 -8.232198175562668e-01 3.37608e-11 5.54636e-10 2 4.327611097434132e-01 4.327611097652438e-01 2.18306e-11 2.42012e-10 3 1.784154619318086e-01 1.784154619359699e-01 4.16128e-12 5.23420e-11 ----------------------------------------------------------------------------------------------------- 12 Co 1 7.263566761239197e-01 7.263566761461873e-01 2.22675e-11 2.90373e-10 2 3.272025611264597e-02 3.272025606942182e-02 4.32241e-11 7.49402e-11 3 2.196155230057134e-02 2.196155226566746e-02 3.49039e-11 4.91211e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.445520866320519e+00 -1.445520866319177e+00 1.34270e-12 2.96031e-10 2 -1.580038668862978e+00 -1.580038668870929e+00 7.95142e-12 2.13541e-10 3 -2.319119175328621e+00 -2.319119175349661e+00 2.10396e-11 2.05453e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 2.895378653149693e-01 2.895378653242371e-01 9.26786e-12 2.24091e-11 2 6.937909233340531e-01 6.937909233390461e-01 4.99301e-12 2.90846e-10 3 -1.523194566032807e-01 -1.523194566262249e-01 2.29442e-11 1.48584e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 2.438926959286141e+00 2.438926959313871e+00 2.77307e-11 2.56346e-11 2 -1.795405195645772e+00 -1.795405195564687e+00 8.10854e-11 2.13098e-10 3 3.203790532820597e-01 3.203790533001363e-01 1.80765e-11 2.21905e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 1.483410855491986e+00 1.483410855490356e+00 1.62981e-12 4.32464e-10 2 1.556796334667690e+00 1.556796334630179e+00 3.75113e-11 2.56188e-09 * 3 2.302480817114569e+00 2.302480817152208e+00 3.76388e-11 6.02991e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 1.557185460159917e-02 1.557185460909253e-02 7.49336e-12 1.23412e-10 2 5.823671825327112e-01 5.823671825242096e-01 8.50164e-12 6.37202e-09 * 3 -5.359082630265850e-01 -5.359082630304689e-01 3.88389e-12 5.55164e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.835184887330367e-01 -3.835184887642983e-01 3.12615e-11 3.62120e-09 * 2 2.773427188116738e-01 2.773427188206785e-01 9.00463e-12 5.59931e-11 3 3.472976780257409e-01 3.472976780460734e-01 2.03325e-11 5.22440e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 1.608695691905108e+00 1.608695691885252e+00 1.98559e-11 4.29469e-10 2 1.834463465641478e-01 1.834463465420930e-01 2.20548e-11 1.05300e-10 3 6.490135332996907e-02 6.490135331269066e-02 1.72784e-11 1.77501e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.803276653606070e-01 1.803276651917822e-01 1.68825e-10 8.86536e-10 2 8.736399595977997e-01 8.736399595973598e-01 4.39870e-13 1.36335e-10 3 -4.663882071521113e-01 -4.663882071612035e-01 9.09223e-12 7.44596e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.781296378817282e+00 -1.781296378859584e+00 4.23024e-11 1.27445e-10 2 7.919283512608295e-01 7.919283512187976e-01 4.20319e-11 1.49379e-10 3 1.507948800734778e+00 1.507948800763158e+00 2.83800e-11 4.85803e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 -6.872566599431136e-01 -6.872566599375201e-01 5.59353e-12 1.48337e-10 2 1.704518927740476e+00 1.704518927785450e+00 4.49747e-11 4.14483e-10 3 2.065460033976219e+00 2.065460033845160e+00 1.31060e-10 5.69083e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 -5.283018907820380e-01 -5.283018907710263e-01 1.10117e-11 4.58511e-11 2 4.352243588140399e-01 4.352243588217332e-01 7.69335e-12 2.78204e-10 3 -3.290485908109277e-01 -3.290485908234899e-01 1.25622e-11 5.40907e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 4.791290725465185e-01 4.791290725917119e-01 4.51935e-11 5.53233e-10 2 -9.981397750151816e-02 -9.981397750341620e-02 1.89804e-12 4.29295e-10 3 -1.482946642637129e+00 -1.482946642619298e+00 1.78311e-11 5.35474e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.292576188182523e+00 -1.292576188179091e+00 3.43259e-12 1.61915e-10 2 -8.652067079833897e-01 -8.652067079889114e-01 5.52169e-12 1.20917e-09 3 4.971907333742142e-01 4.971907334007719e-01 2.65577e-11 1.33668e-08 * ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.871450883395532e-01 -1.871450883224892e-01 1.70640e-11 7.91888e-10 2 2.568659108577959e-01 2.568659108546819e-01 3.11406e-12 9.27984e-11 3 -5.392395151422759e-01 -5.392395151459384e-01 3.66251e-12 1.82598e-09 * ----------------------------------------------------------------------------------------------------- 27 Co 1 1.290261623045494e+00 1.290261623022486e+00 2.30085e-11 1.14095e-10 2 -3.142674023086723e+00 -3.142674023086601e+00 1.21680e-13 6.21286e-10 3 -6.757849059556983e-02 -6.757849059717776e-02 1.60792e-12 1.37278e-08 * ----------------------------------------------------------------------------------------------------- 28 Co 1 -1.124422716516864e+00 -1.124422716450102e+00 6.67617e-11 1.88529e-10 2 1.336356790014652e+00 1.336356790003823e+00 1.08289e-11 1.14445e-10 3 -4.805836071857809e-01 -4.805836071887522e-01 2.97135e-12 4.57920e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 -6.689013660231737e-01 -6.689013660368005e-01 1.36268e-11 2.85581e-10 2 4.867466576160992e-01 4.867466576274050e-01 1.13058e-11 3.20345e-09 * 3 2.018824201296071e+00 2.018824201290454e+00 5.61728e-12 4.37573e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 -4.239734571687274e-01 -4.239734572249341e-01 5.62067e-11 4.48021e-10 2 1.257423200297501e+00 1.257423200308369e+00 1.08671e-11 5.96566e-09 * 3 1.175290777236221e+00 1.175290777210767e+00 2.54539e-11 1.70482e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -6.931063172444012e-01 -6.931063173463619e-01 1.01961e-10 3.80925e-10 2 -9.306040785147867e-01 -9.306040785692662e-01 5.44795e-11 3.08876e-10 3 -4.433916131123031e-01 -4.433916131133536e-01 1.05049e-12 4.94271e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 1.450409969029793e+00 1.450409968964145e+00 6.56482e-11 4.04181e-10 2 -1.491769729055586e-02 -1.491769734631456e-02 5.57587e-11 1.16329e-10 3 -3.616804166241258e-01 -3.616804165790316e-01 4.50942e-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 -7.424350353575708e-01 1.30426e-11 3.30945e-10 2 -4.676270982006421e-01 -4.676270982016359e-01 9.93761e-13 1.16839e-10 3 -9.277861316558942e-01 -9.277861316620846e-01 6.19038e-12 7.93750e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -1.100998307444504e+00 -1.100998307450289e+00 5.78448e-12 7.36975e-11 2 2.016824822808288e+00 2.016824822816011e+00 7.72360e-12 1.56740e-09 * 3 -8.857210450819495e-01 -8.857210450977552e-01 1.58057e-11 2.34124e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 8.430107212525987e-01 8.430107212494971e-01 3.10163e-12 1.78675e-10 2 -1.654680329617585e+00 -1.654680329685695e+00 6.81100e-11 6.10427e-11 3 1.901475405701463e+00 1.901475405705100e+00 3.63665e-12 6.28561e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.739522802792394e-01 -1.739522802684483e-01 1.07911e-11 1.78407e-10 2 1.143908169792163e+00 1.143908169785854e+00 6.30895e-12 1.51013e-10 3 5.693208525896505e-01 5.693208525898510e-01 2.00506e-13 1.72404e-11 ----------------------------------------------------------------------------------------------------- 5 Pd 1 6.990718635561834e-01 6.990718635892696e-01 3.30862e-11 4.58308e-11 2 -7.695195954114814e-01 -7.695195954038594e-01 7.62201e-12 1.02726e-10 3 1.232162444953930e+00 1.232162444997639e+00 4.37090e-11 7.53488e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.205193967325202e-02 -1.205193966281472e-02 1.04373e-11 6.73415e-11 2 -3.334461807676222e-01 -3.334461807797447e-01 1.21225e-11 3.53130e-10 3 -8.655575173521409e-01 -8.655575173584049e-01 6.26399e-12 2.78889e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 4.383689829372084e-01 4.383689829123648e-01 2.48436e-11 1.37827e-10 2 4.773504368892291e-01 4.773504368829877e-01 6.24140e-12 2.14726e-11 3 -2.667230280368619e-01 -2.667230280267554e-01 1.01065e-11 3.04962e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.178879155933186e-01 2.178879155748111e-01 1.85076e-11 1.87636e-10 2 4.426839750346291e+00 4.426839750405365e+00 5.90736e-11 2.04134e-10 3 -5.199897332275506e+00 -5.199897332371066e+00 9.55600e-11 1.39418e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 -5.826740498891988e-01 -5.826740498685941e-01 2.06047e-11 3.77591e-10 2 -7.460760372314080e-01 -7.460760372505820e-01 1.91740e-11 1.38671e-10 3 -1.147252132946260e-01 -1.147252133323361e-01 3.77101e-11 1.88509e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 6.175259102269646e-01 6.175259102141659e-01 1.27987e-11 8.65851e-11 2 9.599588987209769e-01 9.599588987329074e-01 1.19305e-11 1.55585e-10 3 -8.027966278306132e-01 -8.027966278320068e-01 1.39355e-12 9.09033e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 1.679929762417170e+00 1.679929762440179e+00 2.30085e-11 6.07829e-10 2 -4.232464493551981e-01 -4.232464493468368e-01 8.36137e-12 3.04295e-10 3 2.118596337187856e+00 2.118596337183277e+00 4.57900e-12 2.84952e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 3.829616179863735e-01 3.829616180105125e-01 2.41391e-11 3.60125e-10 2 -2.523786672754034e-01 -2.523786672795384e-01 4.13503e-12 2.77176e-11 3 3.256840010452896e-01 3.256840010288475e-01 1.64421e-11 3.19953e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -4.724123360504434e+00 -4.724123360443706e+00 6.07283e-11 4.17105e-10 2 9.857390591914210e-01 9.857390592439157e-01 5.24947e-11 9.20826e-11 3 -5.773674483977743e+00 -5.773674484044223e+00 6.64802e-11 6.06326e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -3.699466980815044e-01 -3.699466980852114e-01 3.70698e-12 6.17517e-10 2 -1.864483124892270e+00 -1.864483124874123e+00 1.81473e-11 8.22913e-11 3 2.661717971566795e-02 2.661717971518904e-02 4.78902e-13 6.94362e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 5.796665777082943e+00 5.796665777165042e+00 8.20997e-11 8.71681e-10 2 1.443942417133346e+00 1.443942417127454e+00 5.89262e-12 2.61941e-10 3 6.129163191880848e+00 6.129163191844450e+00 3.63984e-11 1.87511e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -1.805621970780972e+00 -1.805621970821167e+00 4.01945e-11 1.03313e-10 2 6.186655820746633e-01 6.186655821530999e-01 7.84366e-11 5.29551e-10 3 1.415747857927786e+00 1.415747857882448e+00 4.53386e-11 2.22458e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 8.402882108604394e-01 8.402882108327991e-01 2.76402e-11 1.23766e-09 2 7.327351251767580e-01 7.327351252066304e-01 2.98724e-11 4.76407e-10 3 -4.248849339517137e-02 -4.248849342014382e-02 2.49724e-11 1.39190e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -7.520452805755513e-01 -7.520452805234441e-01 5.21072e-11 3.33900e-10 2 -8.641984313217370e-01 -8.641984313660036e-01 4.42666e-11 5.41424e-10 3 8.699785523963157e-01 8.699785524480071e-01 5.16914e-11 2.65775e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.501604562858414e+00 -1.501604562851220e+00 7.19402e-12 4.01941e-10 2 -3.288200946073440e-01 -3.288200946422249e-01 3.48809e-11 9.73594e-10 3 -1.554222582655165e-01 -1.554222582610982e-01 4.41838e-12 1.23580e-09 ----------------------------------------------------------------------------------------------------- 20 Pd 1 7.451800622227963e-01 7.451800622451146e-01 2.23183e-11 2.35968e-10 2 -1.408319433916790e-01 -1.408319433661960e-01 2.54830e-11 3.91145e-10 3 -7.884027770822101e-01 -7.884027770773476e-01 4.86244e-12 3.91120e-09 * ----------------------------------------------------------------------------------------------------- 21 Pd 1 -2.124532496584179e+00 -2.124532496555164e+00 2.90150e-11 8.61192e-10 2 -6.421985203851022e+00 -6.421985203816472e+00 3.45493e-11 3.77121e-10 3 4.009419109429524e+00 4.009419109451347e+00 2.18225e-11 3.52055e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 4.644556765657158e+00 4.644556765595171e+00 6.19869e-11 7.90634e-10 2 -7.744204586626983e-01 -7.744204585255570e-01 1.37141e-10 7.96154e-10 3 1.935802976844202e-02 1.935802979140648e-02 2.29645e-11 1.02642e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -9.600210140856381e-01 -9.600210140880139e-01 2.37577e-12 2.97643e-10 2 4.734409370517580e-01 4.734409370634698e-01 1.17117e-11 1.51114e-10 3 -1.637663694913442e+00 -1.637663694925180e+00 1.17382e-11 8.16121e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -4.170292229440780e-01 -4.170292229196430e-01 2.44350e-11 1.73760e-10 2 9.897287953204593e-01 9.897287952875858e-01 3.28735e-11 5.94297e-11 3 1.660977175815812e+00 1.660977175810996e+00 4.81593e-12 5.72472e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 3.793961600115756e-01 3.793961599705937e-01 4.09819e-11 2.65183e-10 2 -4.716485393440776e-01 -4.716485393551043e-01 1.10267e-11 6.90853e-11 3 -4.050255178695839e-03 -4.050255213411254e-03 3.47154e-11 3.77298e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -1.707922488497407e+00 -1.707922488484582e+00 1.28253e-11 4.05170e-10 2 1.139767925126179e-01 1.139767924814646e-01 3.11533e-11 8.57958e-10 3 -3.952561146777570e+00 -3.952561146762149e+00 1.54206e-11 5.69865e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -1.019007068277817e+00 -1.019007068401612e+00 1.23795e-10 6.71469e-10 2 -6.910935828000023e-01 -6.910935827882403e-01 1.17620e-11 1.65840e-10 3 5.269714135225316e-01 5.269714135310325e-01 8.50087e-12 3.89112e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -3.349538176167492e-01 -3.349538175932447e-01 2.35045e-11 2.62806e-10 2 -6.417739167398724e-01 -6.417739167477182e-01 7.84584e-12 2.25722e-10 3 -7.383452683816473e-02 -7.383452686276262e-02 2.45979e-11 1.37134e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.360239355745230e+00 -1.360239355589299e+00 1.55931e-10 7.57068e-10 2 3.224330312068923e+00 3.224330312056753e+00 1.21698e-11 3.61640e-11 3 -9.937641727016722e-01 -9.937641727781321e-01 7.64599e-11 3.11630e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -7.415031770517956e-01 -7.415031770667057e-01 1.49101e-11 3.61289e-11 2 -1.012864336724904e+00 -1.012864336678668e+00 4.62359e-11 6.93638e-11 3 -3.980379076358052e-01 -3.980379076521442e-01 1.63390e-11 4.51149e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 4.818555202573222e-03 4.818555193864613e-03 8.70861e-12 5.99930e-11 2 3.943801012255159e-01 3.943801012968611e-01 7.13452e-11 2.55554e-10 3 -3.254319335103489e-02 -3.254319335418446e-02 3.14957e-12 3.45321e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 3.140999821227191e+00 3.140999821223113e+00 4.07763e-12 5.19952e-10 2 -1.427272101174632e-01 -1.427272101318304e-01 1.43672e-11 1.90831e-10 3 2.110178253709501e+00 2.110178253764547e+00 5.50462e-11 2.05776e-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 -1.839890665986422e+00 6.97087e-12 3.14722e-11 2 -3.373359368754963e+00 -3.373359368746406e+00 8.55715e-12 6.16129e-11 3 6.124900000135630e-01 6.124900000122717e-01 1.29130e-12 6.29589e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 3.501744515162316e+00 3.501744515148789e+00 1.35270e-11 3.03161e-10 2 2.606725209476228e+00 2.606725209461135e+00 1.50933e-11 1.02606e-10 3 3.878741144549556e-03 3.878741165759691e-03 2.12101e-11 2.26475e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -3.950210237004337e+00 -3.950210236983802e+00 2.05356e-11 2.95471e-08 * 2 -8.513787102008543e+00 -8.513787101916838e+00 9.17044e-11 1.42394e-09 * 3 -5.517977774176416e+00 -5.517977773978021e+00 1.98394e-10 4.70916e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 -2.048432392376264e+00 -2.048432392386253e+00 9.98979e-12 2.30061e-10 2 -1.676339439661057e+00 -1.676339439611652e+00 4.94054e-11 1.62800e-10 3 -2.367809783347662e+00 -2.367809783382566e+00 3.49041e-11 3.75350e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -1.029869737208423e+00 -1.029869737249048e+00 4.06253e-11 4.04585e-11 2 -4.491441189463107e-01 -4.491441189326407e-01 1.36700e-11 4.04696e-10 3 9.444373050767146e-01 9.444373050799372e-01 3.22253e-12 1.11113e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 1.002844083719777e-02 1.002844082615806e-02 1.10397e-11 3.29508e-10 2 1.110971130479631e+00 1.110971130479558e+00 7.26086e-14 1.40621e-11 3 1.023330417897837e+00 1.023330417888568e+00 9.26925e-12 1.29306e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 -7.706692239667378e-01 -7.706692239732971e-01 6.55931e-12 8.33170e-11 2 -3.536241402875219e-01 -3.536241403160283e-01 2.85064e-11 1.66409e-10 3 -2.499106207417833e-01 -2.499106207366150e-01 5.16834e-12 5.98879e-11 ----------------------------------------------------------------------------------------------------- 8 Co 1 5.716611852812691e+00 5.716611852868614e+00 5.59233e-11 5.27291e-10 2 3.005702670817753e+00 3.005702670801420e+00 1.63332e-11 2.37559e-10 3 -2.208366415126977e+00 -2.208366415025522e+00 1.01455e-10 9.76863e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 9.123502499494688e-01 9.123502499725382e-01 2.30694e-11 3.52155e-10 2 1.058497450128935e+00 1.058497450166755e+00 3.78202e-11 7.55900e-11 3 1.125958163505009e+00 1.125958163541953e+00 3.69440e-11 2.57189e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -2.433842651417126e-01 -2.433842651648398e-01 2.31273e-11 1.45328e-10 2 -1.082805053670637e+00 -1.082805053650759e+00 1.98781e-11 3.41699e-10 3 9.958731886804169e-01 9.958731886829320e-01 2.51510e-12 5.88021e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 2.800169045771965e+00 2.800169045716568e+00 5.53975e-11 6.36150e-10 2 3.744929040874315e+00 3.744929040867310e+00 7.00418e-12 3.93725e-10 3 -2.873524859759774e+00 -2.873524859776934e+00 1.71601e-11 1.31267e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 1.058484804764875e+00 1.058484804833527e+00 6.86522e-11 8.48459e-10 2 7.476172397138060e-01 7.476172397266420e-01 1.28360e-11 5.55079e-10 3 -6.906211932767340e-01 -6.906211932662426e-01 1.04914e-11 1.71300e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -6.742369241338348e-01 -6.742369240976875e-01 3.61473e-11 3.24660e-10 2 8.062818514955314e-03 8.062818542713707e-03 2.77584e-11 1.21409e-10 3 1.183619904988703e+00 1.183619905027339e+00 3.86358e-11 1.15657e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 -1.062677993024009e+00 -1.062677993025333e+00 1.32361e-12 1.18301e-11 2 -6.280825682142809e-01 -6.280825682184439e-01 4.16300e-12 1.36758e-09 * 3 7.890966942088053e-01 7.890966942268817e-01 1.80763e-11 2.13216e-09 * ----------------------------------------------------------------------------------------------------- 15 Co 1 1.242779651733994e+00 1.242779651712474e+00 2.15206e-11 8.22567e-09 * 2 6.626487972344030e-01 6.626487972030344e-01 3.13686e-11 3.11325e-10 3 -1.422758035530386e+00 -1.422758035501922e+00 2.84637e-11 3.99181e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -1.759539318130476e+00 -1.759539318113434e+00 1.70415e-11 1.57599e-10 2 -3.627714195526770e-02 -3.627714195104469e-02 4.22301e-12 3.75532e-10 3 -5.293542994672555e+00 -5.293542994708419e+00 3.58646e-11 1.93041e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -4.448363379650565e-01 -4.448363379806933e-01 1.56368e-11 3.56705e-10 2 -3.188832977222395e+00 -3.188832977240922e+00 1.85270e-11 2.36545e-10 3 -1.156142370936841e-02 -1.156142368842382e-02 2.09446e-11 1.04052e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 -3.284991989756650e-01 -3.284991989128063e-01 6.28587e-11 1.98070e-10 2 4.617882655812568e+00 4.617882655743466e+00 6.91021e-11 3.72628e-10 3 7.304562312356635e+00 7.304562312305997e+00 5.06386e-11 3.65122e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -3.868717519916146e+00 -3.868717519941085e+00 2.49387e-11 3.19842e-10 2 -1.748946019531415e+00 -1.748946019515483e+00 1.59317e-11 4.28468e-11 3 6.430688518256070e-01 6.430688518249970e-01 6.10068e-13 8.05869e-11 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.023459118860541e+00 1.023459118853767e+00 6.77391e-12 3.17772e-11 2 1.770671361934013e+00 1.770671361949658e+00 1.56450e-11 2.48585e-10 3 1.953525194184355e+00 1.953525194176067e+00 8.28759e-12 9.86651e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.682345038500165e+00 -1.682345038545324e+00 4.51588e-11 2.66562e-10 2 -5.280579483645025e-01 -5.280579483390725e-01 2.54300e-11 1.63497e-10 3 -4.570756974007051e+00 -4.570756973971889e+00 3.51621e-11 4.22475e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 -8.458808900349772e-01 -8.458808900474992e-01 1.25220e-11 2.63335e-10 2 1.166482225840059e+00 1.166482225830349e+00 9.70979e-12 1.70188e-10 3 -9.188196732168347e-01 -9.188196732059951e-01 1.08396e-11 2.81809e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 3.342633808873201e+00 3.342633808844170e+00 2.90314e-11 3.08232e-10 2 -1.211807534175872e+00 -1.211807534179280e+00 3.40772e-12 4.62265e-09 * 3 2.347090218714633e+00 2.347090218739702e+00 2.50688e-11 1.39684e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 1.282782742999194e+00 1.282782742922214e+00 7.69802e-11 6.10548e-10 2 4.787866467033387e+00 4.787866467111738e+00 7.83507e-11 3.38336e-10 3 2.570990970974811e-01 2.570990971006756e-01 3.19450e-12 7.63377e-09 * ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.199405017626235e+00 -1.199405017625570e+00 6.65468e-13 7.17715e-09 * 2 -4.447199024591527e-01 -4.447199024860546e-01 2.69019e-11 5.98628e-11 3 7.969629602737769e-01 7.969629603297828e-01 5.60059e-11 5.08720e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -1.348282342030932e+00 -1.348282342026539e+00 4.39271e-12 3.94116e-09 * 2 1.733664375379962e+00 1.733664375320412e+00 5.95495e-11 7.36034e-10 3 -6.096535891368479e-01 -6.096535890891946e-01 4.76532e-11 3.37513e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.004426059155454e+00 1.004426059125084e+00 3.03697e-11 1.67985e-10 2 -2.123208876470761e+00 -2.123208876484414e+00 1.36531e-11 4.68636e-10 3 1.639421818945467e+00 1.639421818827888e+00 1.17580e-10 3.86924e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 2.069164882495234e-01 2.069164882108204e-01 3.87030e-11 5.48317e-11 2 -4.713608337435011e-01 -4.713608337335059e-01 9.99523e-12 1.42844e-10 3 -8.735374949964877e-01 -8.735374950213961e-01 2.49084e-11 2.56638e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -2.736140467916007e+00 -2.736140467845254e+00 7.07532e-11 8.47693e-10 2 -1.180471743038114e+00 -1.180471743045741e+00 7.62701e-12 4.00257e-10 3 2.691024884565841e+00 2.691024884516389e+00 4.94520e-11 8.10238e-09 * ----------------------------------------------------------------------------------------------------- 30 Pd 1 3.722070075413424e+00 3.722070075475107e+00 6.16831e-11 1.34537e-10 2 1.248346111240025e+00 1.248346111327911e+00 8.78859e-11 7.59863e-10 3 1.515761767360716e+00 1.515761767376535e+00 1.58196e-11 2.95453e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 2.105230845243933e+00 2.105230845239049e+00 4.88454e-12 4.08713e-11 2 -3.003597862975740e+00 -3.003597862982007e+00 6.26743e-12 8.68985e-11 3 1.095502170588245e+00 1.095502170591912e+00 3.66729e-12 4.64957e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -2.096670129897352e+00 -2.096670129900842e+00 3.48965e-12 2.97331e-11 2 1.744355076999992e+00 1.744355076986636e+00 1.33566e-11 3.22227e-11 3 6.861371402705179e-01 6.861371402467142e-01 2.38036e-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.