!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000 Supported species : Be O 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 = Be | a0 = 3.251148223876953 | (Configuration in file "config-Be.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Be 1 4.157131562429112e-01 4.157131562436090e-01 6.97831e-13 1.12399e-12 2 -4.829237567678962e-01 -4.829237567681159e-01 2.19713e-13 2.56201e-12 3 -6.568371638339836e-01 -6.568371638333951e-01 5.88529e-13 7.34313e-12 ----------------------------------------------------------------------------------------------------- 2 Be 1 -2.071978174338737e+00 -2.071978174332679e+00 6.05782e-12 1.93086e-11 2 3.818754625466525e+00 3.818754625457872e+00 8.65308e-12 6.68443e-11 3 5.581714146557134e+00 5.581714146561163e+00 4.02878e-12 1.76046e-11 ----------------------------------------------------------------------------------------------------- 3 Be 1 1.044325765400312e+00 1.044325765400293e+00 1.82077e-14 2.40807e-12 2 1.658912623307036e+00 1.658912623308087e+00 1.05072e-12 1.00895e-11 3 -2.438170649899542e+00 -2.438170649912807e+00 1.32649e-11 4.58700e-11 ----------------------------------------------------------------------------------------------------- 4 Be 1 5.909023894177527e+00 5.909023894180820e+00 3.29248e-12 1.53904e-11 2 6.251550377355715e+00 6.251550377368405e+00 1.26903e-11 3.62430e-11 3 1.007993219972071e+00 1.007993219970354e+00 1.71685e-12 1.20065e-09 * ----------------------------------------------------------------------------------------------------- 5 Be 1 5.220695481151354e+00 5.220695481155246e+00 3.89289e-12 1.41032e-10 2 2.459892261341573e+00 2.459892261340090e+00 1.48326e-12 1.05489e-11 3 2.278219463550449e+00 2.278219463560373e+00 9.92451e-12 1.61862e-11 ----------------------------------------------------------------------------------------------------- 6 Be 1 -5.697972720609832e+00 -5.697972720609733e+00 9.94760e-14 1.38627e-11 2 1.717605230684184e+00 1.717605230682165e+00 2.01861e-12 1.10574e-10 3 3.428120563975855e+00 3.428120563983704e+00 7.84928e-12 1.31024e-11 ----------------------------------------------------------------------------------------------------- 7 Be 1 -1.620117830092034e+00 -1.620117830093314e+00 1.28075e-12 1.19376e-11 2 -1.620189453422749e+00 -1.620189453424418e+00 1.66889e-12 2.60358e-11 3 -3.053654947200364e+00 -3.053654947198098e+00 2.26619e-12 1.28995e-11 ----------------------------------------------------------------------------------------------------- 8 Be 1 -1.135460390917413e+00 -1.135460388560410e+00 2.35700e-09 3.36379e-09 * 2 -4.234687201204133e+00 -4.234687201157358e+00 4.67750e-11 9.20006e-10 * 3 -3.568889567300414e+00 -3.568889568196110e+00 8.95696e-10 1.33628e-09 * ----------------------------------------------------------------------------------------------------- 9 Be 1 8.291466560083823e-01 8.291466560056124e-01 2.76990e-12 1.29881e-11 2 -5.849822826406025e+00 -5.849822826406283e+00 2.57572e-13 2.67759e-11 3 4.714831054368523e-02 4.714831054142222e-02 2.26301e-12 6.81867e-12 ----------------------------------------------------------------------------------------------------- 10 Be 1 -2.330640552422134e-01 -2.330640552424977e-01 2.84328e-13 4.27910e-12 2 1.160989975055973e+00 1.160989975058877e+00 2.90434e-12 1.47820e-11 3 -1.356740591483409e+00 -1.356740591483477e+00 6.86118e-14 1.52898e-11 ----------------------------------------------------------------------------------------------------- 11 Be 1 -6.455867738739036e-01 -6.455867738629505e-01 1.09531e-11 4.40803e-11 2 -3.420346040784350e+00 -3.420346040774755e+00 9.59544e-12 2.15692e-10 * 3 2.467708507144564e+00 2.467708507155840e+00 1.12768e-11 5.58216e-11 ----------------------------------------------------------------------------------------------------- 12 Be 1 -3.075097306087998e-01 -3.075097306064592e-01 2.34057e-12 2.77289e-11 2 2.082493292057271e+00 2.082493292056264e+00 1.00675e-12 8.63398e-12 3 1.818808806341903e+00 1.818808806345863e+00 3.95950e-12 2.18356e-11 ----------------------------------------------------------------------------------------------------- 13 Be 1 -2.325469998898407e-01 -2.325469998912845e-01 1.44373e-12 7.48476e-12 2 -4.940776252574221e+00 -4.940776252565221e+00 8.99991e-12 4.46398e-11 3 -2.789720815734171e+00 -2.789720815733573e+00 5.97744e-13 1.16636e-11 ----------------------------------------------------------------------------------------------------- 14 Be 1 -1.025628091183054e+00 -1.025628091187063e+00 4.00902e-12 2.28622e-11 2 -8.280806999386209e-02 -8.280806999216517e-02 1.69692e-12 5.71698e-12 3 8.332241536228108e-01 8.332241536203353e-01 2.47546e-12 1.30607e-11 ----------------------------------------------------------------------------------------------------- 15 Be 1 2.297452366070289e+00 2.297452366065703e+00 4.58567e-12 3.04592e-11 2 -3.299304378250632e+00 -3.299304378251341e+00 7.08766e-13 4.41260e-11 3 6.850783844130780e-01 6.850783844116149e-01 1.46305e-12 1.10160e-11 ----------------------------------------------------------------------------------------------------- 16 Be 1 1.832094940438285e+00 1.832094940439212e+00 9.26814e-13 4.57867e-11 2 1.562315287303972e+00 1.562315287302107e+00 1.86495e-12 3.20719e-11 3 2.345658725019548e-01 2.345658725027387e-01 7.83873e-13 4.33952e-11 ----------------------------------------------------------------------------------------------------- 17 Be 1 -1.508983989559562e+00 -1.508983989556973e+00 2.58948e-12 2.23705e-11 2 -3.522546298383193e-01 -3.522546298363561e-01 1.96321e-12 2.25258e-11 3 -8.792086547794397e-01 -8.792086547787195e-01 7.20202e-13 4.37739e-12 ----------------------------------------------------------------------------------------------------- 18 Be 1 1.716515842021682e+00 1.716515841993014e+00 2.86673e-11 7.01432e-09 * 2 3.522759090997762e+00 3.522759090926616e+00 7.11462e-11 1.10355e-09 * 3 -2.192486136010550e+00 -2.192486136274547e+00 2.63998e-10 4.04386e-09 * ----------------------------------------------------------------------------------------------------- 19 Be 1 1.377655965386399e+00 1.377655965386042e+00 3.56382e-13 2.81095e-11 2 -2.454405734002084e-01 -2.454405734026545e-01 2.44618e-12 3.60303e-11 3 1.071750767942895e+00 1.071750767946847e+00 3.95217e-12 1.09339e-11 ----------------------------------------------------------------------------------------------------- 20 Be 1 1.462661096436704e+00 1.462661096436854e+00 1.50768e-13 1.09399e-11 2 2.645101201149446e+00 2.645101201150967e+00 1.52101e-12 2.41269e-11 3 5.162485393434044e-01 5.162485393511749e-01 7.77045e-12 8.71019e-11 ----------------------------------------------------------------------------------------------------- 21 Be 1 -1.601260702034421e+00 -1.601260702035172e+00 7.50733e-13 6.73728e-12 2 2.128682109839834e+00 2.128682109834666e+00 5.16787e-12 1.44879e-10 3 -9.709619125993305e-01 -9.709619125995235e-01 1.92957e-13 4.88669e-11 ----------------------------------------------------------------------------------------------------- 22 Be 1 -1.336228368746521e+00 -1.336228368743355e+00 3.16613e-12 1.69877e-11 2 5.918943066712740e+00 5.918943066707532e+00 5.20828e-12 5.75264e-11 3 1.800596734584220e+00 1.800596734584553e+00 3.33289e-13 2.86238e-12 ----------------------------------------------------------------------------------------------------- 23 Be 1 -1.343909619092264e-01 -1.343909619091489e-01 7.75213e-14 5.49838e-12 2 2.002940511314895e-01 2.002940511301736e-01 1.31589e-12 4.68403e-12 3 1.700539932089065e-01 1.700539932068198e-01 2.08669e-12 1.38014e-11 ----------------------------------------------------------------------------------------------------- 24 Be 1 -2.003598572037168e+00 -2.003598572042369e+00 5.20073e-12 8.25362e-11 2 2.631903712144516e+00 2.631903712144251e+00 2.64677e-13 1.26641e-11 3 -2.907719239934291e+00 -2.907719239928781e+00 5.51026e-12 1.82059e-10 ----------------------------------------------------------------------------------------------------- 25 Be 1 -1.341828920757892e+00 -1.341828920756345e+00 1.54698e-12 4.53504e-12 2 -2.866464470806144e+00 -2.866464470814423e+00 8.27871e-12 9.06470e-11 3 -1.984757845442141e-02 -1.984757845198469e-02 2.43672e-12 6.24846e-11 ----------------------------------------------------------------------------------------------------- 26 Be 1 -9.820957198071720e-01 -9.820957198103519e-01 3.17990e-12 2.19255e-11 2 -7.318401267183497e-01 -7.318401267294832e-01 1.11334e-11 5.54002e-11 3 -2.075182034146276e+00 -2.075182034148067e+00 1.79146e-12 6.35785e-11 ----------------------------------------------------------------------------------------------------- 27 Be 1 2.209831975083941e+00 2.209831975081967e+00 1.97442e-12 7.50098e-11 2 -6.149033876333304e+00 -6.149033876338262e+00 4.95781e-12 6.72138e-11 3 -1.759568651782143e+00 -1.759568651769909e+00 1.22342e-11 1.71352e-11 ----------------------------------------------------------------------------------------------------- 28 Be 1 -1.222061013419338e+00 -1.222061013418911e+00 4.26548e-13 4.44667e-12 2 1.084363283192556e+00 1.084363283189615e+00 2.94076e-12 7.37810e-12 3 -4.518747940008025e-01 -4.518747940000842e-01 7.18314e-13 5.18008e-12 ----------------------------------------------------------------------------------------------------- 29 Be 1 -2.998605892986919e+00 -2.998605892969686e+00 1.72329e-11 8.39981e-11 2 -3.545347260590903e+00 -3.545347260585201e+00 5.70122e-12 1.13421e-10 3 3.022092607104446e+00 3.022092607123111e+00 1.86646e-11 1.64235e-10 ----------------------------------------------------------------------------------------------------- 30 Be 1 -1.071572596048348e-01 -1.071572595974328e-01 7.40191e-12 9.53411e-12 2 5.787197566320073e-01 5.787197566328737e-01 8.66418e-13 1.18516e-12 3 5.294528472838737e-01 5.294528472778031e-01 6.07059e-12 2.58201e-11 ----------------------------------------------------------------------------------------------------- 31 Be 1 1.729104900847354e+00 1.729104900847027e+00 3.26850e-13 2.18485e-11 2 -2.530371735544792e+00 -2.530371735547468e+00 2.67564e-12 2.03810e-11 3 -6.867769084492106e-01 -6.867769084451035e-01 4.10705e-12 4.83944e-11 ----------------------------------------------------------------------------------------------------- 32 Be 1 1.618541283537320e-01 1.618541283756350e-01 2.19029e-11 6.93886e-11 2 9.283307082632763e-01 9.283307082658621e-01 2.58571e-12 3.89289e-12 3 3.148627275170914e-01 3.148627275191682e-01 2.07678e-12 1.59751e-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 = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 1.35325e-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 = O | a0 = 3.0295209884643555 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.236132112278783e-02 -1.236132112323473e-02 4.46894e-13 1.18555e-11 2 2.196760282561915e+00 2.196760282563119e+00 1.20393e-12 1.11182e-11 3 2.371720242040295e+00 2.371720242037207e+00 3.08820e-12 2.05169e-12 ----------------------------------------------------------------------------------------------------- 2 O 1 1.078942989117951e+00 1.078942989116121e+00 1.82943e-12 1.00708e-11 2 4.794535437655285e-01 4.794535437637419e-01 1.78657e-12 6.40044e-12 3 4.907796959335719e-01 4.907796959317233e-01 1.84863e-12 3.53867e-12 ----------------------------------------------------------------------------------------------------- 3 O 1 3.720137241144111e-01 3.720137241128950e-01 1.51612e-12 3.29353e-12 2 -2.390720923588026e-01 -2.390720923603974e-01 1.59478e-12 1.02467e-11 3 7.614477824161324e-01 7.614477824104057e-01 5.72675e-12 1.21392e-11 ----------------------------------------------------------------------------------------------------- 4 O 1 -6.423521490144936e-02 -6.423521490073557e-02 7.13790e-13 2.56192e-11 2 -2.207073955765505e+00 -2.207073955764009e+00 1.49569e-12 1.76290e-10 * 3 -2.436101662889596e+00 -2.436101662893636e+00 4.03988e-12 5.21325e-11 ----------------------------------------------------------------------------------------------------- 5 O 1 1.168056366983387e+00 1.168056366975543e+00 7.84484e-12 4.73837e-11 2 -6.864246709421243e-01 -6.864246709422942e-01 1.69864e-13 1.09009e-11 3 3.007958751592418e-01 3.007958751603007e-01 1.05888e-12 1.64513e-11 ----------------------------------------------------------------------------------------------------- 6 O 1 7.466011863767842e-01 7.466011863811555e-01 4.37128e-12 1.78874e-11 2 2.655012927477264e+00 2.655012927474059e+00 3.20544e-12 4.31313e-11 3 -4.162892326694989e+00 -4.162892326687248e+00 7.74047e-12 1.19582e-10 ----------------------------------------------------------------------------------------------------- 7 O 1 7.968966129647600e-01 7.968966129660953e-01 1.33527e-12 9.36962e-12 2 -2.578201618935662e+00 -2.578201618936623e+00 9.61453e-13 2.51257e-11 3 3.506650790821251e-01 3.506650790810001e-01 1.12493e-12 2.91572e-11 ----------------------------------------------------------------------------------------------------- 8 O 1 -2.893336595262216e+00 -2.893336595258653e+00 3.56293e-12 1.17963e-11 2 -1.238303407340017e+00 -1.238303407336277e+00 3.73990e-12 4.24900e-11 3 8.842127300373971e-01 8.842127300368621e-01 5.35016e-13 8.66223e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 -8.863430831017209e-01 -8.863430831020075e-01 2.86549e-13 1.64933e-11 2 4.898977318395077e-01 4.898977318384798e-01 1.02790e-12 6.80239e-12 3 -2.436904417321521e+00 -2.436904417324862e+00 3.34088e-12 1.95821e-11 ----------------------------------------------------------------------------------------------------- 10 O 1 1.136862506912202e+00 1.136862506912108e+00 9.39249e-14 2.45184e-11 2 1.122510871165649e+00 1.122510871167763e+00 2.11364e-12 1.01903e-11 3 -1.781724843803905e+00 -1.781724843802126e+00 1.77924e-12 2.16138e-12 ----------------------------------------------------------------------------------------------------- 11 O 1 2.241392543209218e+00 2.241392543217274e+00 8.05622e-12 8.55209e-11 2 -8.854229638170471e-01 -8.854229638173647e-01 3.17635e-13 1.48581e-11 3 -2.136899412245836e+00 -2.136899412244232e+00 1.60405e-12 1.56102e-11 ----------------------------------------------------------------------------------------------------- 12 O 1 -4.614494389676153e+00 -4.614494389667032e+00 9.12159e-12 2.49392e-11 2 1.612528387938490e+00 1.612528387942093e+00 3.60312e-12 1.10533e-08 * 3 -4.746999362356918e-02 -4.746999362253914e-02 1.03004e-12 6.64715e-12 ----------------------------------------------------------------------------------------------------- 13 O 1 4.872704175246200e-01 4.872704175259489e-01 1.32894e-12 8.13061e-12 2 -8.679201133852268e-01 -8.679201133845524e-01 6.74349e-13 3.36897e-12 3 -1.535835781958938e+00 -1.535835781958893e+00 4.41869e-14 8.73701e-12 ----------------------------------------------------------------------------------------------------- 14 O 1 -2.982182593136727e-01 -2.982182593135667e-01 1.05971e-13 1.55698e-12 2 -6.765894053787916e-02 -6.765894053791119e-02 3.20299e-14 3.34718e-12 3 2.354901389152647e-01 2.354901389154342e-01 1.69503e-13 8.47691e-12 ----------------------------------------------------------------------------------------------------- 15 O 1 1.581219141480993e+00 1.581219141494003e+00 1.30100e-11 3.86500e-11 2 -2.636444874783671e-01 -2.636444874692058e-01 9.16123e-12 5.87000e-11 3 4.647037761852503e-01 4.647037761852880e-01 3.76921e-14 7.89513e-12 ----------------------------------------------------------------------------------------------------- 16 O 1 2.738993534491574e-01 2.738993534535722e-01 4.41475e-12 3.28169e-11 2 1.746432960256960e+00 1.746432960251042e+00 5.91838e-12 1.41607e-10 3 -1.545743350035010e+00 -1.545743350038674e+00 3.66485e-12 2.96032e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 1.293257805508646e+00 1.293257805509065e+00 4.19220e-13 4.60232e-12 2 1.352940538401695e+00 1.352940538401942e+00 2.46470e-13 4.47575e-12 3 2.688835983119032e+00 2.688835983118344e+00 6.87894e-13 2.67963e-12 ----------------------------------------------------------------------------------------------------- 18 O 1 -8.100729453901158e-01 -8.100729453921185e-01 2.00273e-12 6.94556e-12 2 -5.626882877883385e+00 -5.626882877910546e+00 2.71614e-11 7.00160e-11 3 4.125508072669657e-01 4.125508072662865e-01 6.79179e-13 2.20847e-11 ----------------------------------------------------------------------------------------------------- 19 O 1 -2.453048965151919e+00 -2.453048965153029e+00 1.11022e-12 4.69211e-11 2 1.298370843754445e+00 1.298370843752245e+00 2.20024e-12 4.39604e-12 3 -1.382866491059802e+00 -1.382866491060213e+00 4.11005e-13 2.21048e-11 ----------------------------------------------------------------------------------------------------- 20 O 1 1.159791159643273e+00 1.159791159642879e+00 3.93907e-13 1.84768e-11 2 -2.651311382156140e+00 -2.651311382155467e+00 6.73683e-13 8.24540e-12 3 -1.305969492059230e+00 -1.305969492059386e+00 1.55653e-13 1.26381e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 -1.273466563504288e+00 -1.273466563503144e+00 1.14420e-12 8.69218e-11 2 -4.664915847908901e-02 -4.664915847826131e-02 8.27706e-13 2.90461e-12 3 -1.323466984554484e-01 -1.323466984530618e-01 2.38662e-12 2.56524e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 1.537395929579083e+00 1.537395929578122e+00 9.60565e-13 6.14202e-11 2 1.240729101709362e-01 1.240729101705427e-01 3.93519e-13 1.31481e-11 3 -1.548165090039040e-01 -1.548165090046150e-01 7.11070e-13 1.96171e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 -3.617374254549478e+00 -3.617374254559802e+00 1.03233e-11 1.56364e-11 2 3.198652659948941e+00 3.198652659948750e+00 1.90514e-13 5.65596e-11 3 1.050847414714473e-01 1.050847414713414e-01 1.05874e-13 7.87900e-12 ----------------------------------------------------------------------------------------------------- 24 O 1 3.984447075070060e+00 3.984447075070856e+00 7.96252e-13 1.08870e-10 2 -4.176807019031864e+00 -4.176807019036480e+00 4.61586e-12 6.13634e-11 3 1.234782995119951e+00 1.234782995122169e+00 2.21778e-12 8.56826e-12 ----------------------------------------------------------------------------------------------------- 25 O 1 -3.555357522742355e+00 -3.555357522747893e+00 5.53824e-12 1.21751e-11 2 5.925999843768177e-01 5.925999844006196e-01 2.38018e-11 4.49206e-11 3 2.224974676686186e+00 2.224974676695845e+00 9.65850e-12 1.17015e-10 ----------------------------------------------------------------------------------------------------- 26 O 1 -1.905813181371291e-01 -1.905813181425637e-01 5.43468e-12 1.02736e-10 2 2.432060462895386e+00 2.432060462898628e+00 3.24230e-12 3.04894e-11 3 -2.823109050001547e-01 -2.823109050081156e-01 7.96097e-12 2.97164e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 9.754239707366622e-01 9.754239707303917e-01 6.27054e-12 6.89405e-11 2 5.851941244764425e-01 5.851941244824850e-01 6.04250e-12 2.60114e-11 3 3.194810829464070e+00 3.194810829460332e+00 3.73790e-12 5.88822e-11 ----------------------------------------------------------------------------------------------------- 28 O 1 -2.051601774242874e+00 -2.051601774243021e+00 1.47438e-13 2.67923e-11 2 2.363633822821347e-01 2.363633822805287e-01 1.60602e-12 3.53949e-11 3 2.114503301563899e-01 2.114503301595439e-01 3.15400e-12 1.46373e-11 ----------------------------------------------------------------------------------------------------- 29 O 1 2.306695541828785e+00 2.306695541827352e+00 1.43352e-12 3.76197e-11 2 5.193814385581002e-01 5.193814385477400e-01 1.03602e-11 5.44383e-10 * 3 1.494297115316049e+00 1.494297115323170e+00 7.12097e-12 4.16733e-11 ----------------------------------------------------------------------------------------------------- 30 O 1 -4.013180809993080e-01 -4.013180809974391e-01 1.86889e-12 1.07898e-11 2 -6.250569503445269e-01 -6.250569503446917e-01 1.64757e-13 5.15277e-12 3 1.592974980362686e+00 1.592974980359396e+00 3.28981e-12 4.46310e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 -1.191138660406339e+00 -1.191138660409740e+00 3.40172e-12 3.18916e-11 2 1.227152929505948e+00 1.227152929506313e+00 3.65707e-13 1.33760e-11 3 -1.007693305701463e+00 -1.007693305703068e+00 1.60583e-12 2.07099e-11 ----------------------------------------------------------------------------------------------------- 32 O 1 3.172782624001818e+00 3.172782624009020e+00 7.20224e-12 6.37201e-11 2 2.910436590794641e-01 2.910436590780599e-01 1.40415e-12 2.14800e-11 3 1.329997411121310e+00 1.329997411122431e+00 1.12110e-12 1.30238e-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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 4.01651e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Be O | a0 = 3.199587242237248 | (Configuration in file "config-BeO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 5.305339578403810e+00 5.305339578396369e+00 7.44116e-12 1.50084e-11 2 3.073660553787578e+00 3.073660553789366e+00 1.78835e-12 1.45950e-11 3 2.854743157840390e+00 2.854743157840269e+00 1.20348e-13 7.15836e-11 ----------------------------------------------------------------------------------------------------- 2 Be 1 -4.875553390786494e+00 -4.875553390779575e+00 6.91891e-12 4.00835e-11 2 -4.374343431627095e+00 -4.374343431627549e+00 4.54747e-13 2.56453e-11 3 2.065711237862207e+00 2.065711237864946e+00 2.73870e-12 1.54419e-11 ----------------------------------------------------------------------------------------------------- 3 Be 1 -2.000511410537403e-01 -2.000511410629401e-01 9.19984e-12 1.55523e-10 2 8.969926420238808e-01 8.969926420281648e-01 4.28391e-12 6.83464e-12 3 -6.322763436511723e+00 -6.322763436544363e+00 3.26406e-11 1.99486e-05 * ----------------------------------------------------------------------------------------------------- 4 O 1 2.602943590377123e+00 2.602943590372419e+00 4.70424e-12 1.78124e-11 2 -6.228061619744504e+00 -6.228061619746645e+00 2.14051e-12 1.57057e-11 3 4.388561965420936e+00 4.388561965419715e+00 1.22125e-12 1.07980e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 -2.559926219432022e+00 -2.559926219431722e+00 3.00648e-13 9.78297e-11 2 3.381617742118137e+00 3.381617742117463e+00 6.74127e-13 1.53175e-10 3 1.962597211998417e+00 1.962597211994569e+00 3.84848e-12 1.70408e-11 ----------------------------------------------------------------------------------------------------- 6 Be 1 -9.357168755633805e-01 -9.357168755642084e-01 8.27893e-13 1.16382e-11 2 -2.421510263909864e+00 -2.421510263899325e+00 1.05391e-11 1.51168e-11 3 2.332428618904141e+00 2.332428618904426e+00 2.85105e-13 1.23190e-11 ----------------------------------------------------------------------------------------------------- 7 O 1 -2.029948165715364e+00 -2.029948165715087e+00 2.77112e-13 8.58824e-12 2 2.106289543366810e+00 2.106289543366025e+00 7.84262e-13 3.57092e-11 3 2.552394016555800e+00 2.552394016553398e+00 2.40252e-12 1.07065e-11 ----------------------------------------------------------------------------------------------------- 8 O 1 -2.235038085793889e+00 -2.235038085791584e+00 2.30482e-12 1.33475e-11 2 -1.582709466539684e+00 -1.582709466539436e+00 2.48024e-13 5.50437e-11 3 1.562613001473752e-01 1.562613001567045e-01 9.32934e-12 3.25829e-10 * ----------------------------------------------------------------------------------------------------- 9 O 1 2.737754456951295e+00 2.737754456951636e+00 3.40616e-13 2.50653e-11 2 -1.338697895863946e+00 -1.338697895866058e+00 2.11231e-12 3.64442e-12 3 -1.660226477553290e+00 -1.660226477554715e+00 1.42486e-12 3.75440e-11 ----------------------------------------------------------------------------------------------------- 10 O 1 1.335041968249330e+00 1.335041968245664e+00 3.66573e-12 1.14329e-11 2 -1.981750215067928e+00 -1.981750215064329e+00 3.59912e-12 4.62603e-11 3 -6.917897832692752e-01 -6.917897832752329e-01 5.95768e-12 5.46394e-11 ----------------------------------------------------------------------------------------------------- 11 Be 1 1.892747867078769e+00 1.892747867077255e+00 1.51368e-12 2.43473e-10 2 3.750076192873706e+00 3.750076192876450e+00 2.74403e-12 6.31167e-06 * 3 -3.368636147135275e+00 -3.368636147136365e+00 1.08935e-12 2.73372e-11 ----------------------------------------------------------------------------------------------------- 12 O 1 -1.105307110954377e+00 -1.105307110948774e+00 5.60263e-12 5.27198e-11 2 1.666977213672305e-01 1.666977213614101e-01 5.82037e-12 1.04876e-11 3 3.226940295502801e+00 3.226940295507772e+00 4.97025e-12 8.56857e-11 ----------------------------------------------------------------------------------------------------- 13 Be 1 6.457448419119184e-01 6.457448419074202e-01 4.49818e-12 2.63535e-11 2 4.053135312187074e+00 4.053135312191540e+00 4.46665e-12 1.94857e-11 3 1.735531998936348e+00 1.735531998936187e+00 1.60982e-13 1.82363e-11 ----------------------------------------------------------------------------------------------------- 14 Be 1 -3.750543910070325e+00 -3.750543910065809e+00 4.51594e-12 4.50773e-11 2 -1.861544926278654e+00 -1.861544926280075e+00 1.42086e-12 4.78762e-05 * 3 2.711444883118751e+00 2.711444883109976e+00 8.77565e-12 1.32306e-09 * ----------------------------------------------------------------------------------------------------- 15 O 1 1.570874179024452e+00 1.570874179051253e+00 2.68012e-11 1.30628e-10 2 9.967732692541740e-01 9.967732692559282e-01 1.75426e-12 4.59838e-11 3 -5.586484755634504e-01 -5.586484755670512e-01 3.60079e-12 7.85179e-11 ----------------------------------------------------------------------------------------------------- 16 O 1 2.469470767839815e+00 2.469470767835182e+00 4.63229e-12 6.16813e-11 2 -1.870464456153356e+00 -1.870464456152947e+00 4.08562e-13 1.02548e-10 3 -1.733887835763779e+00 -1.733887835758923e+00 4.85612e-12 9.13505e-11 ----------------------------------------------------------------------------------------------------- 17 Be 1 2.603211181195171e+00 2.603211181188478e+00 6.69242e-12 5.97686e-11 2 2.490504046953709e+00 2.490504046960022e+00 6.31228e-12 1.81557e-11 3 1.056509445087339e+00 1.056509445103427e+00 1.60878e-11 2.69416e-11 ----------------------------------------------------------------------------------------------------- 18 Be 1 -1.858686783506267e+00 -1.858686783517423e+00 1.11557e-11 2.24569e-10 2 6.710430993638158e-01 6.710430993776264e-01 1.38106e-11 4.04170e-11 3 2.879818439639854e-02 2.879818439526210e-02 1.13644e-12 2.21042e-11 ----------------------------------------------------------------------------------------------------- 19 O 1 -2.329437535574662e+00 -2.329437535575431e+00 7.68718e-13 2.06781e-11 2 2.424248095842084e+00 2.424248095836775e+00 5.30909e-12 5.46851e-12 3 -6.051065346780574e+00 -6.051065346778252e+00 2.32170e-12 1.74616e-11 ----------------------------------------------------------------------------------------------------- 20 Be 1 1.418373290378703e+00 1.418373290379097e+00 3.94129e-13 1.44325e-11 2 -1.370069948869057e+00 -1.370069948871818e+00 2.76090e-12 1.03022e-10 3 1.893073029140897e+00 1.893073029139132e+00 1.76548e-12 2.24958e-11 ----------------------------------------------------------------------------------------------------- 21 Be 1 -2.443340416197143e+00 -2.443340416188822e+00 8.32134e-12 3.15294e-11 2 -3.256539598760149e+00 -3.256539598761000e+00 8.51319e-13 1.71747e-11 3 -1.647046269898159e+00 -1.647046269897079e+00 1.08002e-12 1.52025e-11 ----------------------------------------------------------------------------------------------------- 22 Be 1 3.799477213588992e+00 3.799477213592883e+00 3.89155e-12 6.21818e-10 * 2 2.944782411431033e+00 2.944782411434404e+00 3.37108e-12 6.42313e-11 3 -3.112726071521783e+00 -3.112726071527014e+00 5.23048e-12 1.12572e-11 ----------------------------------------------------------------------------------------------------- 23 Be 1 -6.554978786757089e-01 -6.554978786774969e-01 1.78801e-12 2.43853e-11 2 6.019355685331098e-01 6.019355685358621e-01 2.75224e-12 2.51130e-11 3 1.335329891218564e+00 1.335329891216558e+00 2.00617e-12 2.32814e-11 ----------------------------------------------------------------------------------------------------- 24 Be 1 2.736440141171191e+00 2.736440141171117e+00 7.37188e-14 4.26490e-11 2 9.663542100991114e-01 9.663542100996318e-01 5.20473e-13 3.52981e-11 3 3.888590731297002e+00 3.888590731298219e+00 1.21680e-12 3.00888e-11 ----------------------------------------------------------------------------------------------------- 25 Be 1 -1.310565221278068e+00 -1.310565221280317e+00 2.24931e-12 9.53815e-11 2 4.453948059005918e+00 4.453948059004920e+00 9.98313e-13 1.22178e-11 3 1.862574050277870e+00 1.862574050280185e+00 2.31504e-12 3.04881e-11 ----------------------------------------------------------------------------------------------------- 26 O 1 1.508172889033743e+00 1.508172889037521e+00 3.77831e-12 1.00145e-09 * 2 -2.241459032904189e+00 -2.241459032916269e+00 1.20797e-11 5.35314e-11 3 -9.965624654321388e-01 -9.965624654339938e-01 1.85507e-12 6.24566e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 4.564404826285100e-01 4.564404826226717e-01 5.83833e-12 5.75530e-11 2 -3.116352564968336e+00 -3.116352564964890e+00 3.44524e-12 8.40359e-11 3 -2.908055303271240e-01 -2.908055303233565e-01 3.76749e-12 9.17878e-11 ----------------------------------------------------------------------------------------------------- 28 O 1 -3.500766040865316e-02 -3.500766041012925e-02 1.47609e-12 1.58570e-11 2 -1.927390682317986e+00 -1.927390682309016e+00 8.97016e-12 1.31917e-11 3 -1.299128607436654e+00 -1.299128607438316e+00 1.66245e-12 1.36844e-11 ----------------------------------------------------------------------------------------------------- 29 Be 1 1.979925597796758e-01 1.979925597793048e-01 3.70926e-13 3.41262e-11 2 3.927770329790784e+00 3.927770329796391e+00 5.60751e-12 2.02518e-11 3 -3.595024466871854e+00 -3.595024466875728e+00 3.87423e-12 2.73754e-11 ----------------------------------------------------------------------------------------------------- 30 O 1 -1.896420995501609e+00 -1.896420995495199e+00 6.40954e-12 1.15494e-11 2 -2.451472951015837e-01 -2.451472951089049e-01 7.32120e-12 1.02627e-10 3 2.007645960147639e+00 2.007645960151032e+00 3.39284e-12 1.42757e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 -4.029369831920554e+00 -4.029369831918062e+00 2.49134e-12 3.05702e-11 2 -7.979498416359518e-01 -7.979498416339469e-01 2.00495e-12 2.75188e-11 3 -2.043421511980811e+00 -2.043421511983693e+00 2.88125e-12 3.54401e-11 ----------------------------------------------------------------------------------------------------- 32 Be 1 9.703862148197551e-01 9.703862148200418e-01 2.86771e-13 4.80960e-12 2 -2.291837558255867e+00 -2.291837558244336e+00 1.15317e-11 5.71911e-11 3 -2.687403551806984e+00 -2.687403551796206e+00 1.07776e-11 8.89346e-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 = 1: |F_model - F_numer| error = ----------------------- = 4.59874e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.35325e-10 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 1.35325e-10 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.