!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 3.25114822388 | (Configuration in file "config-Be.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Be 1 4.157131562429171e-01 4.157131562421963e-01 7.20757e-13 6.83625e-12 2 -4.829237567678685e-01 -4.829237567673578e-01 5.10758e-13 9.03054e-11 3 -6.568371638339452e-01 -6.568371638345111e-01 5.65881e-13 9.23372e-13 ----------------------------------------------------------------------------------------------------- 2 Be 1 -2.071978174338770e+00 -2.071978174345172e+00 6.40155e-12 2.03402e-11 2 3.818754625466503e+00 3.818754625456617e+00 9.88543e-12 4.98375e-11 3 5.581714146557091e+00 5.581714146550277e+00 6.81410e-12 1.05776e-10 ----------------------------------------------------------------------------------------------------- 3 Be 1 1.044325765400320e+00 1.044325765397497e+00 2.82219e-12 1.23861e-11 2 1.658912623307036e+00 1.658912623298909e+00 8.12639e-12 3.04183e-11 3 -2.438170649899519e+00 -2.438170649899505e+00 1.33227e-14 3.08131e-11 ----------------------------------------------------------------------------------------------------- 4 Be 1 5.909023894177625e+00 5.909023894179526e+00 1.90159e-12 1.71960e-11 2 6.251550377355739e+00 6.251550377347043e+00 8.69615e-12 4.21174e-12 3 1.007993219972020e+00 1.007993219971646e+00 3.73479e-13 5.04334e-11 ----------------------------------------------------------------------------------------------------- 5 Be 1 5.220695481151301e+00 5.220695481151746e+00 4.44977e-13 1.36993e-11 2 2.459892261341615e+00 2.459892261342524e+00 9.09495e-13 4.66160e-12 3 2.278219463550354e+00 2.278219463547270e+00 3.08420e-12 1.07843e-11 ----------------------------------------------------------------------------------------------------- 6 Be 1 -5.697972720609910e+00 -5.697972720611210e+00 1.29941e-12 1.64952e-11 2 1.717605230684134e+00 1.717605230682116e+00 2.01772e-12 4.53557e-11 3 3.428120563975898e+00 3.428120563974414e+00 1.48415e-12 1.04410e-11 ----------------------------------------------------------------------------------------------------- 7 Be 1 -1.620117830091887e+00 -1.620117830093236e+00 1.34825e-12 3.26048e-11 2 -1.620189453422768e+00 -1.620189453423177e+00 4.09006e-13 8.35665e-12 3 -3.053654947200283e+00 -3.053654947201133e+00 8.50431e-13 7.77822e-12 ----------------------------------------------------------------------------------------------------- 8 Be 1 -1.135460390917367e+00 -1.135460391139017e+00 2.21650e-10 2.27636e-09 * 2 -4.234687201204146e+00 -4.234687201269485e+00 6.53388e-11 2.94081e-10 * 3 -3.568889567300516e+00 -3.568889567595036e+00 2.94520e-10 2.47939e-06 * ----------------------------------------------------------------------------------------------------- 9 Be 1 8.291466560083758e-01 8.291466560150786e-01 6.70286e-12 1.81186e-11 2 -5.849822826406078e+00 -5.849822826411001e+00 4.92317e-12 1.74873e-11 3 4.714831054368875e-02 4.714831054392134e-02 2.32592e-13 2.82120e-12 ----------------------------------------------------------------------------------------------------- 10 Be 1 -2.330640552421925e-01 -2.330640552418376e-01 3.54883e-13 2.70403e-12 2 1.160989975055973e+00 1.160989975057743e+00 1.76947e-12 6.37046e-12 3 -1.356740591483411e+00 -1.356740591480463e+00 2.94853e-12 1.86551e-11 ----------------------------------------------------------------------------------------------------- 11 Be 1 -6.455867738739565e-01 -6.455867738727884e-01 1.16807e-12 5.53150e-11 2 -3.420346040784272e+00 -3.420346040784272e+00 4.44089e-16 9.87983e-11 3 2.467708507144649e+00 2.467708507145710e+00 1.06182e-12 5.17950e-11 ----------------------------------------------------------------------------------------------------- 12 Be 1 -3.075097306088680e-01 -3.075097306053480e-01 3.51996e-12 9.42685e-12 2 2.082493292057256e+00 2.082493292062416e+00 5.16032e-12 3.67706e-12 3 1.818808806341922e+00 1.818808806345201e+00 3.27871e-12 4.52456e-11 ----------------------------------------------------------------------------------------------------- 13 Be 1 -2.325469998898277e-01 -2.325469998886416e-01 1.18611e-12 1.91299e-11 2 -4.940776252574199e+00 -4.940776252569881e+00 4.31832e-12 3.95612e-11 3 -2.789720815734133e+00 -2.789720815724131e+00 1.00022e-11 1.71050e-11 ----------------------------------------------------------------------------------------------------- 14 Be 1 -1.025628091183070e+00 -1.025628091176521e+00 6.54876e-12 1.81202e-11 2 -8.280806999386138e-02 -8.280806999097147e-02 2.88991e-12 2.39440e-11 3 8.332241536228138e-01 8.332241536242020e-01 1.38822e-12 3.52309e-11 ----------------------------------------------------------------------------------------------------- 15 Be 1 2.297452366070264e+00 2.297452366071177e+00 9.13047e-13 2.36131e-11 2 -3.299304378250671e+00 -3.299304378248025e+00 2.64677e-12 9.00457e-11 3 6.850783844130879e-01 6.850783844228655e-01 9.77762e-12 2.16248e-11 ----------------------------------------------------------------------------------------------------- 16 Be 1 1.832094940438271e+00 1.832094940432222e+00 6.04894e-12 3.72444e-11 2 1.562315287303943e+00 1.562315287305483e+00 1.54010e-12 1.79086e-11 3 2.345658725019369e-01 2.345658725030079e-01 1.07098e-12 8.39842e-12 ----------------------------------------------------------------------------------------------------- 17 Be 1 -1.508983989559523e+00 -1.508983989559770e+00 2.47580e-13 1.25981e-11 2 -3.522546298382602e-01 -3.522546298418077e-01 3.54755e-12 1.48245e-11 3 -8.792086547793930e-01 -8.792086547760377e-01 3.35532e-12 3.37801e-11 ----------------------------------------------------------------------------------------------------- 18 Be 1 1.716515842021470e+00 1.716515841722416e+00 2.99054e-10 5.27249e-09 * 2 3.522759090997704e+00 3.522759090967788e+00 2.99156e-11 3.41617e-10 * 3 -2.192486136010611e+00 -2.192486135946589e+00 6.40226e-11 1.80428e-09 * ----------------------------------------------------------------------------------------------------- 19 Be 1 1.377655965386368e+00 1.377655965391813e+00 5.44476e-12 1.18621e-11 2 -2.454405734001813e-01 -2.454405733819111e-01 1.82702e-11 6.40354e-11 3 1.071750767942854e+00 1.071750767942337e+00 5.17586e-13 3.98190e-11 ----------------------------------------------------------------------------------------------------- 20 Be 1 1.462661096436745e+00 1.462661096434581e+00 2.16360e-12 1.99565e-11 2 2.645101201149433e+00 2.645101201142074e+00 7.35856e-12 2.03557e-11 3 5.162485393433176e-01 5.162485393441857e-01 8.68083e-13 3.19644e-11 ----------------------------------------------------------------------------------------------------- 21 Be 1 -1.601260702034361e+00 -1.601260702036316e+00 1.95510e-12 2.31242e-11 2 2.128682109839758e+00 2.128682109836431e+00 3.32623e-12 8.24087e-11 3 -9.709619125993207e-01 -9.709619125958141e-01 3.50664e-12 3.04684e-11 ----------------------------------------------------------------------------------------------------- 22 Be 1 -1.336228368746494e+00 -1.336228368749232e+00 2.73870e-12 2.05864e-11 2 5.918943066712726e+00 5.918943066699049e+00 1.36762e-11 2.94635e-11 3 1.800596734584227e+00 1.800596734583424e+00 8.03135e-13 1.42415e-11 ----------------------------------------------------------------------------------------------------- 23 Be 1 -1.343909619092284e-01 -1.343909619095754e-01 3.46945e-13 4.25548e-12 2 2.002940511314949e-01 2.002940511304437e-01 1.05113e-12 4.83117e-11 3 1.700539932088895e-01 1.700539932108345e-01 1.94500e-12 6.63766e-12 ----------------------------------------------------------------------------------------------------- 24 Be 1 -2.003598572037012e+00 -2.003598572021855e+00 1.51577e-11 8.93752e-11 2 2.631903712144432e+00 2.631903712191643e+00 4.72111e-11 9.58980e-11 3 -2.907719239934205e+00 -2.907719239932426e+00 1.77858e-12 1.62390e-11 ----------------------------------------------------------------------------------------------------- 25 Be 1 -1.341828920757878e+00 -1.341828920757444e+00 4.34097e-13 2.59628e-11 2 -2.866464470806123e+00 -2.866464470800284e+00 5.83844e-12 1.74090e-10 * 3 -1.984757845446615e-02 -1.984757845360858e-02 8.57571e-13 4.83390e-12 ----------------------------------------------------------------------------------------------------- 26 Be 1 -9.820957198071080e-01 -9.820957198083595e-01 1.25155e-12 1.02320e-11 2 -7.318401267183681e-01 -7.318401267162981e-01 2.07001e-12 2.77077e-11 3 -2.075182034146241e+00 -2.075182034137829e+00 8.41194e-12 1.36757e-11 ----------------------------------------------------------------------------------------------------- 27 Be 1 2.209831975083860e+00 2.209831975086712e+00 2.85194e-12 2.53637e-11 2 -6.149033876333146e+00 -6.149033876322936e+00 1.02096e-11 3.41299e-10 * 3 -1.759568651782072e+00 -1.759568651775216e+00 6.85652e-12 2.46152e-11 ----------------------------------------------------------------------------------------------------- 28 Be 1 -1.222061013419336e+00 -1.222061013411692e+00 7.64322e-12 1.96700e-11 2 1.084363283192555e+00 1.084363283191685e+00 8.70415e-13 5.22782e-12 3 -4.518747940008097e-01 -4.518747939970518e-01 3.75783e-12 6.34492e-12 ----------------------------------------------------------------------------------------------------- 29 Be 1 -2.998605892986927e+00 -2.998605892974637e+00 1.22897e-11 5.89244e-11 2 -3.545347260590850e+00 -3.545347260592474e+00 1.62403e-12 5.55831e-11 3 3.022092607104439e+00 3.022092607101292e+00 3.14726e-12 4.98988e-11 ----------------------------------------------------------------------------------------------------- 30 Be 1 -1.071572596047494e-01 -1.071572596085748e-01 3.82540e-12 8.65227e-12 2 5.787197566319798e-01 5.787197566321448e-01 1.64979e-13 7.42062e-12 3 5.294528472837924e-01 5.294528472843001e-01 5.07705e-13 5.90673e-11 ----------------------------------------------------------------------------------------------------- 31 Be 1 1.729104900847302e+00 1.729104900847225e+00 7.72715e-14 6.44174e-12 2 -2.530371735544725e+00 -2.530371735538729e+00 5.99654e-12 1.77085e-11 3 -6.867769084492259e-01 -6.867769084550728e-01 5.84688e-12 1.04070e-11 ----------------------------------------------------------------------------------------------------- 32 Be 1 1.618541283536441e-01 1.618541283538883e-01 2.44221e-13 2.62523e-11 2 9.283307082632359e-01 9.283307082667928e-01 3.55682e-12 1.46846e-11 3 3.148627275171613e-01 3.148627275215461e-01 4.38488e-12 1.70257e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 7.44383e-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. MONOATOMIC STRUCTURE -- Species = O | a0 = 3.02952098846 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.236132112279287e-02 -1.236132112309661e-02 3.03738e-13 2.29378e-12 2 2.196760282561974e+00 2.196760282559901e+00 2.07301e-12 1.15996e-12 3 2.371720242040353e+00 2.371720242041099e+00 7.46070e-13 5.28155e-12 ----------------------------------------------------------------------------------------------------- 2 O 1 1.078942989117939e+00 1.078942989118382e+00 4.42979e-13 4.72222e-12 2 4.794535437654638e-01 4.794535437672965e-01 1.83276e-12 2.93785e-11 3 4.907796959335680e-01 4.907796959343463e-01 7.78377e-13 2.05670e-11 ----------------------------------------------------------------------------------------------------- 3 O 1 3.720137241143766e-01 3.720137241162139e-01 1.83736e-12 1.85867e-11 2 -2.390720923588228e-01 -2.390720923588093e-01 1.34892e-14 1.11931e-11 3 7.614477824161191e-01 7.614477824133707e-01 2.74836e-12 2.06798e-11 ----------------------------------------------------------------------------------------------------- 4 O 1 -6.423521490144689e-02 -6.423521490047619e-02 9.70696e-13 7.61212e-12 2 -2.207073955765561e+00 -2.207073955761812e+00 3.74900e-12 1.45479e-11 3 -2.436101662889655e+00 -2.436101662888765e+00 8.90399e-13 1.06236e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 1.168056366983350e+00 1.168056366983137e+00 2.13607e-13 5.30243e-12 2 -6.864246709420990e-01 -6.864246709402353e-01 1.86373e-12 2.03437e-12 3 3.007958751592184e-01 3.007958751593058e-01 8.74301e-14 9.21896e-12 ----------------------------------------------------------------------------------------------------- 6 O 1 7.466011863767894e-01 7.466011863752587e-01 1.53066e-12 1.70083e-11 2 2.655012927477120e+00 2.655012927468611e+00 8.50919e-12 9.60076e-12 3 -4.162892326695163e+00 -4.162892326692383e+00 2.78000e-12 9.81011e-10 * ----------------------------------------------------------------------------------------------------- 7 O 1 7.968966129647777e-01 7.968966129702041e-01 5.42644e-12 6.30772e-11 2 -2.578201618935657e+00 -2.578201618933354e+00 2.30260e-12 1.45457e-11 3 3.506650790821496e-01 3.506650790821091e-01 4.04676e-14 5.47434e-12 ----------------------------------------------------------------------------------------------------- 8 O 1 -2.893336595262165e+00 -2.893336595264544e+00 2.37810e-12 1.13900e-11 2 -1.238303407339976e+00 -1.238303407338564e+00 1.41176e-12 4.36928e-11 3 8.842127300374195e-01 8.842127300457572e-01 8.33766e-12 4.57614e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 -8.863430831017514e-01 -8.863430831019061e-01 1.54765e-13 5.33351e-12 2 4.898977318394657e-01 4.898977318338334e-01 5.63227e-12 2.28348e-11 3 -2.436904417321555e+00 -2.436904417320563e+00 9.92095e-13 1.03118e-11 ----------------------------------------------------------------------------------------------------- 10 O 1 1.136862506912226e+00 1.136862506910933e+00 1.29319e-12 3.70970e-12 2 1.122510871165697e+00 1.122510871167400e+00 1.70330e-12 4.76796e-12 3 -1.781724843803929e+00 -1.781724843803578e+00 3.51941e-13 6.84364e-12 ----------------------------------------------------------------------------------------------------- 11 O 1 2.241392543209233e+00 2.241392543194024e+00 1.52087e-11 9.31482e-11 2 -8.854229638171535e-01 -8.854229638165868e-01 5.66658e-13 9.70790e-12 3 -2.136899412245797e+00 -2.136899412249678e+00 3.88045e-12 2.09548e-11 ----------------------------------------------------------------------------------------------------- 12 O 1 -4.614494389676180e+00 -4.614494389673581e+00 2.59881e-12 1.52784e-11 2 1.612528387938545e+00 1.612528387943240e+00 4.69491e-12 1.56690e-10 * 3 -4.746999362359516e-02 -4.746999362013968e-02 3.45548e-12 4.60543e-11 ----------------------------------------------------------------------------------------------------- 13 O 1 4.872704175246621e-01 4.872704175246503e-01 1.17684e-14 5.95451e-12 2 -8.679201133851687e-01 -8.679201133827589e-01 2.40985e-12 3.68950e-11 3 -1.535835781958886e+00 -1.535835781959278e+00 3.91909e-13 8.70926e-12 ----------------------------------------------------------------------------------------------------- 14 O 1 -2.982182593136711e-01 -2.982182593136186e-01 5.25691e-14 2.47162e-11 2 -6.765894053789800e-02 -6.765894053587856e-02 2.01944e-12 2.92812e-12 3 2.354901389152449e-01 2.354901389131051e-01 2.13982e-12 4.21299e-12 ----------------------------------------------------------------------------------------------------- 15 O 1 1.581219141480985e+00 1.581219141478802e+00 2.18248e-12 1.20477e-11 2 -2.636444874782679e-01 -2.636444874701179e-01 8.14993e-12 1.39375e-10 3 4.647037761852914e-01 4.647037761868001e-01 1.50879e-12 1.14165e-11 ----------------------------------------------------------------------------------------------------- 16 O 1 2.738993534491342e-01 2.738993534511553e-01 2.02111e-12 2.93575e-11 2 1.746432960256997e+00 1.746432960244902e+00 1.20948e-11 1.04669e-10 3 -1.545743350035010e+00 -1.545743350032208e+00 2.80176e-12 4.01197e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 1.293257805508623e+00 1.293257805508801e+00 1.78302e-13 1.31273e-12 2 1.352940538401664e+00 1.352940538401163e+00 5.01599e-13 5.85176e-12 3 2.688835983118987e+00 2.688835983120375e+00 1.38822e-12 3.74278e-12 ----------------------------------------------------------------------------------------------------- 18 O 1 -8.100729453900767e-01 -8.100729453879383e-01 2.13840e-12 3.45896e-11 2 -5.626882877883243e+00 -5.626882877892069e+00 8.82583e-12 8.78204e-11 3 4.125508072669291e-01 4.125508072717417e-01 4.81265e-12 1.52425e-10 * ----------------------------------------------------------------------------------------------------- 19 O 1 -2.453048965151857e+00 -2.453048965151294e+00 5.63105e-13 8.44480e-12 2 1.298370843754390e+00 1.298370843751290e+00 3.09996e-12 1.36005e-11 3 -1.382866491059777e+00 -1.382866491062019e+00 2.24221e-12 1.40123e-11 ----------------------------------------------------------------------------------------------------- 20 O 1 1.159791159643235e+00 1.159791159642952e+00 2.82663e-13 3.07065e-12 2 -2.651311382156055e+00 -2.651311382156889e+00 8.34000e-13 2.16938e-12 3 -1.305969492059212e+00 -1.305969492059607e+00 3.95017e-13 3.02691e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 -1.273466563504257e+00 -1.273466563505745e+00 1.48881e-12 4.05165e-12 2 -4.664915847909534e-02 -4.664915847721641e-02 1.87893e-12 6.92750e-12 3 -1.323466984554409e-01 -1.323466984539130e-01 1.52789e-12 5.41980e-12 ----------------------------------------------------------------------------------------------------- 22 O 1 1.537395929579025e+00 1.537395929576483e+00 2.54174e-12 1.81952e-11 2 1.240729101709326e-01 1.240729101756442e-01 4.71166e-12 9.24799e-12 3 -1.548165090039135e-01 -1.548165090031584e-01 7.55063e-13 9.22312e-12 ----------------------------------------------------------------------------------------------------- 23 O 1 -3.617374254549319e+00 -3.617374254548460e+00 8.58869e-13 7.56506e-12 2 3.198652659948819e+00 3.198652659948715e+00 1.03473e-13 1.69731e-12 3 1.050847414714400e-01 1.050847414727133e-01 1.27329e-12 9.12682e-12 ----------------------------------------------------------------------------------------------------- 24 O 1 3.984447075069947e+00 3.984447075065769e+00 4.17755e-12 2.34195e-11 2 -4.176807019031787e+00 -4.176807019031847e+00 6.03961e-14 7.06724e-12 3 1.234782995119999e+00 1.234782995112384e+00 7.61524e-12 4.18230e-11 ----------------------------------------------------------------------------------------------------- 25 O 1 -3.555357522742335e+00 -3.555357522745486e+00 3.15081e-12 5.40235e-11 2 5.925999843767673e-01 5.925999843845458e-01 7.77844e-12 1.23097e-10 3 2.224974676686128e+00 2.224974676682371e+00 3.75655e-12 5.12270e-07 * ----------------------------------------------------------------------------------------------------- 26 O 1 -1.905813181371432e-01 -1.905813181266250e-01 1.05182e-11 1.07383e-10 2 2.432060462895471e+00 2.432060462892864e+00 2.60680e-12 6.12874e-11 3 -2.823109050001492e-01 -2.823109050065548e-01 6.40554e-12 1.85203e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 9.754239707366049e-01 9.754239707359798e-01 6.25167e-13 5.33100e-11 2 5.851941244763943e-01 5.851941244773526e-01 9.58345e-13 1.04550e-10 3 3.194810829464220e+00 3.194810829463257e+00 9.62785e-13 1.00687e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 -2.051601774242962e+00 -2.051601774244888e+00 1.92601e-12 6.66756e-12 2 2.363633822822122e-01 2.363633822807690e-01 1.44323e-12 1.68511e-11 3 2.114503301564477e-01 2.114503301541090e-01 2.33866e-12 7.68610e-12 ----------------------------------------------------------------------------------------------------- 29 O 1 2.306695541828811e+00 2.306695541831326e+00 2.51532e-12 7.76579e-12 2 5.193814385579315e-01 5.193814385534553e-01 4.47620e-12 8.61403e-11 3 1.494297115315998e+00 1.494297115316675e+00 6.77458e-13 3.00164e-11 ----------------------------------------------------------------------------------------------------- 30 O 1 -4.013180809992631e-01 -4.013180809930028e-01 6.26033e-12 7.69262e-12 2 -6.250569503445327e-01 -6.250569503446912e-01 1.58540e-13 2.47280e-12 3 1.592974980362810e+00 1.592974980363570e+00 7.60059e-13 8.32912e-12 ----------------------------------------------------------------------------------------------------- 31 O 1 -1.191138660406302e+00 -1.191138660406534e+00 2.31370e-13 7.44478e-11 2 1.227152929505943e+00 1.227152929505174e+00 7.68718e-13 3.00782e-12 3 -1.007693305701525e+00 -1.007693305706094e+00 4.56923e-12 3.59606e-11 ----------------------------------------------------------------------------------------------------- 32 O 1 3.172782624001800e+00 3.172782624003908e+00 2.10765e-12 1.80123e-11 2 2.910436590795324e-01 2.910436590798049e-01 2.72449e-13 1.09530e-10 3 1.329997411121283e+00 1.329997411118883e+00 2.40030e-12 3.33400e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 3: |F_model - F_numer| error = ----------------------- = 7.27929e-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 = 3.15071238277 | (Configuration in file "config-BeO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Be 1 1.876018315237226e+00 1.876018315243802e+00 6.57585e-12 1.22069e-11 2 -1.094921694864987e+00 -1.094921694824950e+00 4.00364e-11 3.30107e-11 3 1.317866014711749e+00 1.317866014716441e+00 4.69269e-12 1.67433e-11 ----------------------------------------------------------------------------------------------------- 2 Be 1 8.990832575394320e-01 8.990832575367581e-01 2.67386e-12 2.48013e-12 2 -6.435147206579956e-01 -6.435147206576051e-01 3.90576e-13 1.55174e-10 3 -1.949347366947902e-01 -1.949347367020426e-01 7.25237e-12 1.48869e-11 ----------------------------------------------------------------------------------------------------- 3 O 1 -2.525239122127544e+00 -2.525239122129104e+00 1.55964e-12 6.72049e-11 2 -9.361759383402443e-01 -9.361759383722521e-01 3.20078e-11 1.05821e-10 3 -2.119587622184453e+00 -2.119587622208018e+00 2.35656e-11 2.35825e-11 ----------------------------------------------------------------------------------------------------- 4 Be 1 2.363126862219183e+00 2.363126862220691e+00 1.50813e-12 4.69783e-10 * 2 -1.991491516169593e+00 -1.991491516159627e+00 9.96536e-12 2.69986e-11 3 2.921614945905950e+00 2.921614945922587e+00 1.66369e-11 6.58391e-10 * ----------------------------------------------------------------------------------------------------- 5 O 1 -3.609609457774791e+00 -3.609609457757109e+00 1.76827e-11 4.35437e-10 * 2 -3.102763132340346e+00 -3.102763132333137e+00 7.20890e-12 1.24802e-11 3 -2.279638851393039e+00 -2.279638851397121e+00 4.08207e-12 2.98592e-11 ----------------------------------------------------------------------------------------------------- 6 Be 1 2.935802993647713e+00 2.935802993649128e+00 1.41487e-12 1.06546e-11 2 3.612649683559063e+00 3.612649683556121e+00 2.94165e-12 4.86304e-11 3 -1.468361087959284e-01 -1.468361088108689e-01 1.49405e-11 3.90072e-11 ----------------------------------------------------------------------------------------------------- 7 Be 1 -7.817357626927927e-01 -7.817357626945406e-01 1.74794e-12 2.53811e-11 2 -2.507249990292167e+00 -2.507249990297161e+00 4.99378e-12 1.91580e-11 3 -2.524437196649467e+00 -2.524437196647860e+00 1.60716e-12 3.51656e-11 ----------------------------------------------------------------------------------------------------- 8 O 1 1.428524209994527e+00 1.428524209999966e+00 5.43987e-12 5.00360e-11 2 4.393801646587502e-01 4.393801646641169e-01 5.36676e-12 3.85454e-11 3 1.550781319768433e+00 1.550781319790635e+00 2.22018e-11 8.24474e-12 ----------------------------------------------------------------------------------------------------- 9 O 1 -2.440530071914201e+00 -2.440530071929429e+00 1.52283e-11 4.06448e-11 2 -1.624613834187517e+00 -1.624613834189247e+00 1.72973e-12 5.27178e-12 3 -9.633810423878628e-01 -9.633810424101441e-01 2.22813e-11 2.07789e-11 ----------------------------------------------------------------------------------------------------- 10 O 1 1.153295872627131e+00 1.153295872625436e+00 1.69531e-12 4.60794e-11 2 1.813498379242131e+00 1.813498379238535e+00 3.59623e-12 1.58364e-11 3 5.887131546428829e-01 5.887131546380214e-01 4.86144e-12 3.63036e-11 ----------------------------------------------------------------------------------------------------- 11 O 1 3.208650612133169e+00 3.208650612127679e+00 5.48983e-12 2.25123e-10 2 -2.034140723490978e+00 -2.034140723500088e+00 9.10960e-12 1.85225e-11 3 5.204214159058163e+00 5.204214159080913e+00 2.27507e-11 2.95417e-11 ----------------------------------------------------------------------------------------------------- 12 Be 1 -7.884806289619323e-01 -7.884806289683245e-01 6.39222e-12 5.15776e-12 2 8.020325465361249e-01 8.020325465445299e-01 8.40505e-12 1.21724e-11 3 -3.146642098818607e+00 -3.146642098828975e+00 1.03673e-11 1.67240e-11 ----------------------------------------------------------------------------------------------------- 13 Be 1 7.133570557209521e-01 7.133570557202329e-01 7.19202e-13 4.91094e-11 2 1.105356491703093e+00 1.105356491704048e+00 9.55236e-13 5.14350e-10 * 3 1.419412232832465e-01 1.419412232848687e-01 1.62215e-12 1.92068e-11 ----------------------------------------------------------------------------------------------------- 14 O 1 -1.854404745787610e+00 -1.854404745783358e+00 4.25193e-12 1.28528e-11 2 1.514080105750853e+00 1.514080105743424e+00 7.42917e-12 1.67399e-11 3 -1.544238758531483e+00 -1.544238758534682e+00 3.19922e-12 2.21814e-11 ----------------------------------------------------------------------------------------------------- 15 O 1 4.021474031557390e+00 4.021474031549119e+00 8.27072e-12 1.91658e-10 2 -2.870511243616946e-02 -2.870511243604011e-02 1.29348e-13 7.07310e-11 3 2.008071702657025e+00 2.008071702646694e+00 1.03308e-11 1.29500e-10 ----------------------------------------------------------------------------------------------------- 16 Be 1 -7.915068697910727e-01 -7.915068697754367e-01 1.56359e-11 9.83952e-11 2 -8.796033240684930e-01 -8.796033240705207e-01 2.02771e-12 7.94360e-11 3 -1.783637120034399e+00 -1.783637120019588e+00 1.48115e-11 2.03320e-10 ----------------------------------------------------------------------------------------------------- 17 O 1 -3.818457539488567e+00 -3.818457539493997e+00 5.42988e-12 2.91389e-11 2 3.113661956308359e+00 3.113661956307041e+00 1.31806e-12 2.74332e-11 3 -1.240846570674816e+00 -1.240846570690058e+00 1.52427e-11 4.81282e-12 ----------------------------------------------------------------------------------------------------- 18 O 1 -2.147789538507185e+00 -2.147789538526433e+00 1.92477e-11 9.62747e-10 * 2 2.325327772333956e+00 2.325327772298833e+00 3.51230e-11 1.84412e-10 3 -2.155303831665416e+00 -2.155303831675986e+00 1.05702e-11 3.68713e-10 * ----------------------------------------------------------------------------------------------------- 19 O 1 3.411196187715499e+00 3.411196187721861e+00 6.36113e-12 3.14810e-11 2 -2.669341810345476e+00 -2.669341810362534e+00 1.70579e-11 1.51261e-11 3 1.390648226772306e+00 1.390648226770882e+00 1.42397e-12 6.27698e-11 ----------------------------------------------------------------------------------------------------- 20 O 1 -2.031132245948244e+00 -2.031132245951091e+00 2.84706e-12 1.22087e-10 2 7.433373514294743e-01 7.433373514066930e-01 2.27813e-11 1.19633e-11 3 -3.591489001657409e+00 -3.591489001660442e+00 3.03313e-12 1.38289e-11 ----------------------------------------------------------------------------------------------------- 21 Be 1 -4.700568955360938e+00 -4.700568955360496e+00 4.42313e-13 2.42304e-11 2 1.923917981695143e+00 1.923917981701248e+00 6.10423e-12 3.43348e-12 3 2.687218683235835e+00 2.687218683243739e+00 7.90346e-12 5.78466e-11 ----------------------------------------------------------------------------------------------------- 22 Be 1 -9.627724554634404e-01 -9.627724554629040e-01 5.36349e-13 3.48794e-11 2 2.916758706892945e+00 2.916758706892575e+00 3.70370e-13 2.65503e-11 3 2.654682078027903e+00 2.654682078029951e+00 2.04770e-12 5.41744e-12 ----------------------------------------------------------------------------------------------------- 23 O 1 -8.553213228925799e-01 -8.553213228959146e-01 3.33467e-12 3.73511e-11 2 1.176011899037608e+00 1.176011899038381e+00 7.72715e-13 3.30946e-11 3 -1.892878970063588e+00 -1.892878970061054e+00 2.53420e-12 4.00231e-11 ----------------------------------------------------------------------------------------------------- 24 O 1 3.541835223487422e+00 3.541835223492309e+00 4.88765e-12 1.12227e-10 2 -9.008722185328462e-01 -9.008722185324322e-01 4.14002e-13 7.29278e-11 3 -9.604696528527281e-01 -9.604696528590407e-01 6.31262e-12 2.91772e-11 ----------------------------------------------------------------------------------------------------- 25 Be 1 3.063290506125020e+00 3.063290506111993e+00 1.30278e-11 1.07314e-10 2 -3.279918353540196e+00 -3.279918353540999e+00 8.03357e-13 1.78071e-11 3 4.097039620511187e+00 4.097039620500648e+00 1.05391e-11 3.46674e-11 ----------------------------------------------------------------------------------------------------- 26 Be 1 -1.653697094358537e+00 -1.653697094363585e+00 5.04863e-12 5.18158e-10 * 2 -3.067085928306839e+00 -3.067085928308032e+00 1.19238e-12 4.06084e-11 3 1.630549011541512e+00 1.630549011548079e+00 6.56719e-12 3.33442e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 -2.986926449659471e+00 -2.986926449662179e+00 2.70850e-12 1.07133e-10 2 4.357538605657526e+00 4.357538605673007e+00 1.54809e-11 3.55245e-11 3 8.311323734120049e-01 8.311323734076621e-01 4.34275e-12 3.29772e-11 ----------------------------------------------------------------------------------------------------- 28 Be 1 3.396967416928166e+00 3.396967416931797e+00 3.63087e-12 3.38036e-11 2 -8.783571790895585e-01 -8.783571790914980e-01 1.93956e-12 2.80981e-11 3 -8.004133577609357e-01 -8.004133577512784e-01 9.65727e-12 1.12200e-11 ----------------------------------------------------------------------------------------------------- 29 O 1 4.108734970035212e+00 4.108734970137768e+00 1.02556e-10 9.60082e-06 * 2 5.484336263139715e+00 5.484336263154281e+00 1.45661e-11 1.08037e-10 3 1.790664432519413e+00 1.790664432754651e+00 2.35238e-10 3.02020e-10 ----------------------------------------------------------------------------------------------------- 30 Be 1 -1.421725372554971e+00 -1.421725372560698e+00 5.72631e-12 1.19624e-10 2 -2.917451673722843e+00 -2.917451673727219e+00 4.37606e-12 4.47815e-11 3 -1.164907506765376e-01 -1.164907506692809e-01 7.25667e-12 3.00477e-11 ----------------------------------------------------------------------------------------------------- 31 Be 1 -1.642462539144705e+00 -1.642462539043331e+00 1.01374e-10 4.40395e-10 * 2 -8.887258771197956e-01 -8.887258771030836e-01 1.67120e-11 4.44176e-11 3 -1.600107136618670e+00 -1.600107136616384e+00 2.28595e-12 5.01054e-10 * ----------------------------------------------------------------------------------------------------- 32 Be 1 -1.108997342539463e+00 -1.108997342534294e+00 5.16875e-12 6.89284e-11 2 -1.882954880438686e+00 -1.882954880434512e+00 4.17444e-12 1.49962e-11 3 -1.753804138587474e+00 -1.753804138587544e+00 7.03881e-14 3.92546e-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 dicontinuities. Maximum error obtained for particle = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 1.31369e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.31369e-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 1.31369e-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.