!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 Supported species : Nb Zr 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 = Nb | a0 = 4.10514545441 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 2.801213082505033e+00 2.801213082386010e+00 1.19023e-10 2.23070e-10 2 3.060242889133421e+00 3.060242889392044e+00 2.58623e-10 1.63638e-09 3 4.062202823133657e+00 4.062202823216698e+00 8.30402e-11 1.55638e-09 ----------------------------------------------------------------------------------------------------- 2 Nb 1 5.139958760013539e+00 5.139958759693111e+00 3.20428e-10 1.47598e-08 2 -3.708683404227604e-01 -3.708683403471231e-01 7.56373e-11 1.31510e-09 3 1.732019789432854e+00 1.732019789852115e+00 4.19262e-10 4.37970e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -7.838830520810403e-01 -7.838830524335395e-01 3.52499e-10 3.13589e-09 2 1.947144783042090e+00 1.947144783163217e+00 1.21127e-10 4.33133e-09 3 2.852261619821798e+00 2.852261620017508e+00 1.95710e-10 6.01327e-09 ----------------------------------------------------------------------------------------------------- 4 Nb 1 2.888912604952231e+00 2.888912604872635e+00 7.95968e-11 2.05958e-09 2 2.192937823445433e+00 2.192937823192707e+00 2.52726e-10 9.13830e-10 3 -5.665085615282495e-01 -5.665085615038674e-01 2.43821e-11 6.23002e-09 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -1.972458724722507e-01 -1.972458723709676e-01 1.01283e-10 1.67621e-09 2 6.474762298398379e+00 6.474762298578878e+00 1.80499e-10 2.14794e-09 3 5.459271825781545e+00 5.459271826101304e+00 3.19759e-10 4.69560e-09 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.383281909101333e+01 -1.383281909053984e+01 4.73495e-10 5.98091e-09 2 6.043559269621199e-01 6.043559267697418e-01 1.92378e-10 8.22358e-10 3 1.403157903116410e+01 1.403157903114585e+01 1.82574e-11 8.29646e-08 * ----------------------------------------------------------------------------------------------------- 7 Nb 1 -2.851230832416417e+00 -2.851230832279263e+00 1.37154e-10 4.88194e-10 2 5.374384245136239e+00 5.374384246637534e+00 1.50129e-09 5.11815e-09 3 -5.619604925449391e+00 -5.619604927711087e+00 2.26170e-09 1.20655e-08 ----------------------------------------------------------------------------------------------------- 8 Nb 1 2.364574297165733e+00 2.364574297247002e+00 8.12692e-11 1.97603e-09 2 -3.600156165430340e+00 -3.600156165323024e+00 1.07316e-10 2.41496e-09 3 -3.309591449746462e+00 -3.309591450679545e+00 9.33083e-10 3.50025e-09 ----------------------------------------------------------------------------------------------------- 9 Nb 1 8.854110479359443e+00 8.854110479400587e+00 4.11440e-11 2.63541e-09 2 5.119427513051972e+00 5.119427514022203e+00 9.70231e-10 1.83283e-08 3 1.433083854430711e+01 1.433083854340824e+01 8.98869e-10 6.30719e-09 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -3.397726101138878e+00 -3.397726101181552e+00 4.26739e-11 6.29586e-09 2 -6.190942865572201e+00 -6.190942865059508e+00 5.12693e-10 1.54965e-09 3 4.893224219037443e+00 4.893224219372484e+00 3.35040e-10 4.79822e-09 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -5.335833166534584e+00 -5.335833166736411e+00 2.01827e-10 6.54651e-10 2 1.058237049075367e+00 1.058237048537322e+00 5.38045e-10 6.42733e-09 3 -4.734306536761172e+00 -4.734306536236689e+00 5.24483e-10 3.29227e-09 ----------------------------------------------------------------------------------------------------- 12 Nb 1 8.948443264387480e+00 8.948443265221014e+00 8.33534e-10 2.77729e-09 2 -1.337028431154003e+01 -1.337028431175268e+01 2.12655e-10 4.68753e-08 * 3 -7.016436459408188e+00 -7.016436460386705e+00 9.78518e-10 4.59152e-09 ----------------------------------------------------------------------------------------------------- 13 Nb 1 1.571901314795763e+00 1.571901314535318e+00 2.60445e-10 1.93333e-09 2 -3.991962072962023e-01 -3.991962072460367e-01 5.01656e-11 2.46885e-09 3 -3.166451112091111e+00 -3.166451112095559e+00 4.44800e-12 1.91698e-10 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -8.734762736232989e+00 -8.734762736174645e+00 5.83444e-11 9.01476e-10 2 -1.061257659792966e+01 -1.061257659784428e+01 8.53735e-11 1.37566e-10 3 7.932309955839628e+00 7.932309955757641e+00 8.19869e-11 1.17701e-09 ----------------------------------------------------------------------------------------------------- 15 Nb 1 3.033792936761575e+00 3.033792937593685e+00 8.32109e-10 7.16474e-10 2 4.188341373192719e+00 4.188341373101178e+00 9.15410e-11 2.44693e-09 3 2.031255244769193e-01 2.031255245850921e-01 1.08173e-10 2.24378e-09 ----------------------------------------------------------------------------------------------------- 16 Nb 1 8.089064404317257e-01 8.089064397596201e-01 6.72106e-10 5.23545e-09 2 2.616225274980183e+00 2.616225274985542e+00 5.35882e-12 4.15469e-10 3 -2.120719503463607e+00 -2.120719503472861e+00 9.25393e-12 5.34071e-09 ----------------------------------------------------------------------------------------------------- 17 Nb 1 1.212363624459631e+01 1.212363624470452e+01 1.08209e-10 1.14049e-09 2 1.135742886853075e+01 1.135742886834699e+01 1.83768e-10 9.44665e-10 3 5.899329379900724e+00 5.899329379798560e+00 1.02164e-10 3.19563e-09 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -5.219160993191302e+00 -5.219160993500769e+00 3.09467e-10 9.93951e-08 * 2 -5.082196042245841e+00 -5.082196042424407e+00 1.78566e-10 5.92783e-09 3 4.908520949922550e+00 4.908520950247033e+00 3.24484e-10 1.00129e-08 ----------------------------------------------------------------------------------------------------- 19 Nb 1 -6.994236721184071e+00 -6.994236721328613e+00 1.44541e-10 3.51839e-08 * 2 1.047717299184059e+01 1.047717299167174e+01 1.68843e-10 3.05964e-08 * 3 -9.873866911239547e+00 -9.873866911213943e+00 2.56044e-11 4.26890e-09 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.449652963630049e+01 1.449652963684349e+01 5.43002e-10 3.02714e-09 2 -8.612892902418574e+00 -8.612892902967733e+00 5.49159e-10 7.93292e-09 3 -1.159754497879118e+01 -1.159754497841062e+01 3.80552e-10 4.16601e-09 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -2.280351817859064e+00 -2.280351817681991e+00 1.77072e-10 7.02084e-10 2 1.652962827907832e+00 1.652962828207821e+00 2.99988e-10 2.06412e-09 3 -1.753765496740174e-01 -1.753765496706124e-01 3.40508e-12 1.01235e-09 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -2.422553362837916e-01 -2.422553371821712e-01 8.98380e-10 1.05385e-08 2 1.926914472594929e+00 1.926914472771222e+00 1.76293e-10 2.56476e-09 3 -3.241054594146695e+00 -3.241054593391386e+00 7.55309e-10 2.69163e-08 * ----------------------------------------------------------------------------------------------------- 23 Nb 1 -2.549120896064814e+00 -2.549120895964569e+00 1.00246e-10 4.83781e-10 2 2.824375055520322e+00 2.824375055509924e+00 1.03983e-11 5.02068e-10 3 -1.480962390210939e+00 -1.480962390300466e+00 8.95262e-11 2.04842e-09 ----------------------------------------------------------------------------------------------------- 24 Nb 1 -5.138963484529562e+00 -5.138963482131499e+00 2.39806e-09 8.67988e-09 2 -1.865857464394642e-01 -1.865857464940968e-01 5.46325e-11 4.66578e-09 3 -3.053634668030166e+00 -3.053634667500351e+00 5.29815e-10 7.35216e-09 ----------------------------------------------------------------------------------------------------- 25 Nb 1 -1.975849853610380e+00 -1.975849853456879e+00 1.53502e-10 7.78166e-09 2 5.400909271589429e+00 5.400909270961247e+00 6.28182e-10 1.29650e-09 3 -1.292903254270996e+00 -1.292903254292320e+00 2.13238e-11 1.16569e-09 ----------------------------------------------------------------------------------------------------- 26 Nb 1 -1.766387332080062e+00 -1.766387332676466e+00 5.96404e-10 1.95515e-09 2 4.434387974303690e-01 4.434387974936965e-01 6.33275e-11 1.92771e-09 3 3.495245040755893e+00 3.495245041563241e+00 8.07348e-10 1.65948e-09 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -2.808226801476344e+00 -2.808226801362230e+00 1.14114e-10 8.60156e-10 2 3.496782769369067e+00 3.496782769813583e+00 4.44516e-10 7.05464e-09 3 1.052960586370712e+00 1.052960586379083e+00 8.37042e-12 1.73112e-07 * ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.375774695686283e+01 1.375774695691181e+01 4.89813e-11 1.15462e-09 2 -1.180829153042173e+01 -1.180829153070516e+01 2.83432e-10 4.41943e-09 3 -7.368899234466223e+00 -7.368899234669447e+00 2.03224e-10 1.84907e-10 ----------------------------------------------------------------------------------------------------- 29 Nb 1 2.969642154345154e+00 2.969642154598456e+00 2.53302e-10 1.38097e-09 2 1.188226452668309e+00 1.188226452686561e+00 1.82514e-11 8.98503e-10 3 4.654555085434960e+00 4.654555085454015e+00 1.90550e-11 8.65876e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -4.839478351198609e+00 -4.839478351133015e+00 6.55938e-11 5.31426e-10 2 -6.951327225889089e+00 -6.951327225993137e+00 1.04048e-10 2.30287e-09 3 -1.297503000646782e+00 -1.297503000634599e+00 1.21836e-11 3.39986e-09 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -7.700082435885522e+00 -7.700082436081074e+00 1.95552e-10 8.77931e-10 2 1.129224849931101e+00 1.129224849827761e+00 1.03340e-10 1.24068e-09 3 -7.563222671000817e+00 -7.563222671125828e+00 1.25011e-10 1.36232e-09 ----------------------------------------------------------------------------------------------------- 32 Nb 1 -3.111753297224289e+00 -3.111753297185444e+00 3.88454e-11 1.93415e-09 2 -5.348177598194736e+00 -5.348177598029864e+00 1.64873e-10 6.45398e-10 3 -2.028857574454351e+00 -2.028857574667150e+00 2.12799e-10 2.73161e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 3.70840e-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 = Zr | a0 = 4.53943347931 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.180999854574741e+00 1.180999854609406e+00 3.46649e-11 7.81595e-10 2 4.504256001531791e-01 4.504256000919241e-01 6.12549e-11 1.61293e-09 3 4.216374010183861e-01 4.216374009719756e-01 4.64105e-11 3.69981e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 5.667730605684579e-01 5.667730602954536e-01 2.73004e-10 3.42149e-09 2 -1.478812870260565e-02 -1.478812883168080e-02 1.29075e-10 1.61474e-10 3 -5.759233320350223e-01 -5.759233322408682e-01 2.05846e-10 7.56956e-09 ----------------------------------------------------------------------------------------------------- 3 Zr 1 2.300965004483056e-01 2.300965002321760e-01 2.16130e-10 2.57481e-09 2 3.047627318551438e-01 3.047627316795798e-01 1.75564e-10 9.16645e-10 3 1.002104756909232e+00 1.002104756767650e+00 1.41582e-10 2.32917e-09 ----------------------------------------------------------------------------------------------------- 4 Zr 1 8.696910191522640e-02 8.696910219355897e-02 2.78333e-10 2.15282e-09 2 1.056441067525249e+00 1.056441067544228e+00 1.89793e-11 6.98653e-09 3 1.537080158382040e+00 1.537080158146960e+00 2.35080e-10 5.52219e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -3.667325877874986e-01 -3.667325876734551e-01 1.14043e-10 5.31093e-10 2 2.725600810865688e+00 2.725600810690487e+00 1.75202e-10 1.65177e-09 3 2.035474230294817e+00 2.035474230247095e+00 4.77227e-11 2.26525e-09 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -1.469483786757658e+00 -1.469483787573443e+00 8.15785e-10 9.61567e-09 2 1.074335170516522e-01 1.074335172360030e-01 1.84351e-10 5.63611e-10 3 1.271381365701256e+00 1.271381366249755e+00 5.48498e-10 5.00425e-09 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -1.104882045665065e+00 -1.104882045666995e+00 1.93068e-12 8.05590e-08 * 2 1.100761541350966e+00 1.100761541241767e+00 1.09199e-10 2.78757e-09 3 5.970994316793788e-01 5.970994312639003e-01 4.15479e-10 1.23547e-09 ----------------------------------------------------------------------------------------------------- 8 Zr 1 3.038871874761227e-01 3.038871867463138e-01 7.29809e-10 3.56463e-09 2 -3.442687795469659e-01 -3.442687796089433e-01 6.19773e-11 1.42289e-09 3 5.702224877734080e-01 5.702224879612575e-01 1.87850e-10 4.64784e-09 ----------------------------------------------------------------------------------------------------- 9 Zr 1 2.209684091733182e+00 2.209684091676511e+00 5.66716e-11 2.64868e-09 2 -7.362813094209637e-01 -7.362813095788838e-01 1.57920e-10 1.15927e-09 3 2.743918430307971e+00 2.743918430221270e+00 8.67009e-11 1.40016e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -1.628212932684155e+00 -1.628212932372119e+00 3.12036e-10 7.05636e-09 2 -5.337551238264621e-01 -5.337551236847188e-01 1.41743e-10 1.12051e-09 3 5.344785078759517e-01 5.344785077190142e-01 1.56938e-10 9.94616e-09 ----------------------------------------------------------------------------------------------------- 11 Zr 1 1.091927441278624e+00 1.091927441215020e+00 6.36047e-11 1.72133e-09 2 8.732675075136516e-01 8.732675075383675e-01 2.47159e-11 1.02812e-08 3 -1.912612143562249e+00 -1.912612143701527e+00 1.39279e-10 3.40847e-09 ----------------------------------------------------------------------------------------------------- 12 Zr 1 2.023892723117834e+00 2.023892723197901e+00 8.00671e-11 5.00123e-09 2 -1.411394639232443e+00 -1.411394639262785e+00 3.03415e-11 4.70541e-10 3 -3.025921567470747e-01 -3.025921564425977e-01 3.04477e-10 1.48472e-09 ----------------------------------------------------------------------------------------------------- 13 Zr 1 6.833838867581890e-01 6.833838867360624e-01 2.21265e-11 1.63648e-09 2 -1.703395373162411e+00 -1.703395373599383e+00 4.36972e-10 1.56768e-09 3 -6.889229684041527e-01 -6.889229683572449e-01 4.69078e-11 4.51735e-09 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -1.620550774414588e+00 -1.620550774641808e+00 2.27220e-10 3.72340e-09 2 -2.078361838908925e+00 -2.078361838989465e+00 8.05396e-11 4.70102e-10 3 2.428719028439361e+00 2.428719028431557e+00 7.80442e-12 6.40521e-08 * ----------------------------------------------------------------------------------------------------- 15 Zr 1 -1.169736861704132e+00 -1.169736861821569e+00 1.17437e-10 1.83918e-09 2 8.118717606447373e-01 8.118717607950342e-01 1.50297e-10 1.79503e-09 3 -8.194349976842719e-01 -8.194349972043297e-01 4.79942e-10 2.09289e-09 ----------------------------------------------------------------------------------------------------- 16 Zr 1 6.865375986694734e-01 6.865375986843082e-01 1.48348e-11 7.83020e-09 2 6.102647355820642e-01 6.102647351644710e-01 4.17593e-10 3.39410e-09 3 2.224159790346456e+00 2.224159790198708e+00 1.47748e-10 3.59546e-09 ----------------------------------------------------------------------------------------------------- 17 Zr 1 2.396780552797102e+00 2.396780552738613e+00 5.84897e-11 7.66835e-10 2 2.391115324969019e+00 2.391115324832263e+00 1.36756e-10 3.52907e-08 * 3 -2.019501001494575e-01 -2.019501001858986e-01 3.64411e-11 1.02640e-09 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -1.223987968950970e-01 -1.223987964858836e-01 4.09213e-10 2.39113e-09 2 -1.132615402682409e+00 -1.132615402530695e+00 1.51714e-10 5.15173e-09 3 1.313686876243968e+00 1.313686876268548e+00 2.45799e-11 5.04979e-09 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -2.847671797946680e-02 -2.847671676809520e-02 1.21137e-09 8.59845e-09 2 2.823111358449607e+00 2.823111358473347e+00 2.37406e-11 9.66729e-11 3 -2.339132802661249e+00 -2.339132800845651e+00 1.81560e-09 1.27768e-08 ----------------------------------------------------------------------------------------------------- 20 Zr 1 2.048547640830967e+00 2.048547640765287e+00 6.56799e-11 1.37073e-09 2 -7.134543260666187e-01 -7.134543261958169e-01 1.29198e-10 1.11847e-10 3 -2.290451251618131e+00 -2.290451251565226e+00 5.29052e-11 9.12371e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 -6.348219095153368e-01 -6.348219089851187e-01 5.30218e-10 3.39586e-08 * 2 7.273905715053073e-01 7.273905716325784e-01 1.27271e-10 4.96308e-10 3 -4.886088889970817e-01 -4.886088905956950e-01 1.59861e-09 7.53965e-09 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -5.984438240482538e-01 -5.984438240289720e-01 1.92818e-11 1.37050e-07 * 2 -9.064990884026356e-01 -9.064990882036655e-01 1.98970e-10 9.53373e-10 3 -3.628774727871270e-01 -3.628774726718216e-01 1.15305e-10 6.02769e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.734381184825220e+00 -1.734381184762512e+00 6.27072e-11 1.35789e-09 2 2.373824347443378e+00 2.373824347540031e+00 9.66529e-11 4.15578e-09 3 -1.815785068849496e+00 -1.815785068838527e+00 1.09692e-11 9.60564e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -9.060600486672096e-01 -9.060600485295682e-01 1.37641e-10 2.62248e-09 2 -3.121553240639370e-01 -3.121553246525377e-01 5.88601e-10 4.31633e-09 3 3.107545752340631e-01 3.107545752839651e-01 4.99020e-11 3.00610e-09 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.213306436735087e+00 -1.213306436143374e+00 5.91712e-10 2.01522e-09 2 2.005271971530595e-01 2.005271973359110e-01 1.82851e-10 3.95307e-09 3 2.068010686676760e+00 2.068010686943521e+00 2.66761e-10 4.70029e-09 ----------------------------------------------------------------------------------------------------- 26 Zr 1 7.701475468461325e-01 7.701475471319491e-01 2.85817e-10 1.52458e-09 2 -3.862134932011269e-01 -3.862134933796469e-01 1.78520e-10 3.16407e-08 * 3 -4.635186713055685e-01 -4.635186714322737e-01 1.26705e-10 7.19332e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 6.010042048618298e-01 6.010042052920916e-01 4.30262e-10 1.61690e-09 2 -2.479838739464818e-01 -2.479838749366458e-01 9.90164e-10 6.73605e-09 3 -1.244905855524653e+00 -1.244905855459157e+00 6.54963e-11 1.15460e-08 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.316281419172981e+00 1.316281419154364e+00 1.86173e-11 1.79144e-08 * 2 -2.267739869168827e+00 -2.267739869096295e+00 7.25326e-11 3.70053e-10 3 -1.596213230746158e+00 -1.596213230868646e+00 1.22488e-10 1.77719e-09 ----------------------------------------------------------------------------------------------------- 29 Zr 1 5.870712258162673e-01 5.870712254146347e-01 4.01633e-10 1.41335e-09 2 3.883761637454927e-01 3.883761630697614e-01 6.75731e-10 5.78862e-09 3 -2.531946884710531e-01 -2.531946881810452e-01 2.90008e-10 8.81707e-09 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -2.137724934373773e+00 -2.137724933717065e+00 6.56709e-10 9.58590e-09 2 -2.388318417198275e+00 -2.388318416452317e+00 7.45958e-10 1.26869e-08 3 4.787525067871096e-01 4.787525068412452e-01 5.41356e-11 3.90363e-09 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -1.785305020326275e+00 -1.785305020598102e+00 2.71827e-10 3.22620e-09 2 4.870932006385423e-01 4.870932002896554e-01 3.48887e-10 1.79408e-10 3 -1.973562690115764e+00 -1.973562690139875e+00 2.41114e-11 2.16946e-09 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -2.634661744866202e-01 -2.634661745123164e-01 2.56961e-11 1.67027e-09 2 -2.255042448915650e+00 -2.255042449334653e+00 4.19003e-10 3.78258e-09 3 -2.207793914011650e+00 -2.207793914111485e+00 9.98348e-11 6.15378e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 4.25390e-08 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 = Nb Zr | a0 = 3.86071230264 | (Configuration in file "config-NbZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 2.729836405121931e+00 2.742647843040999e+00 1.28114e-02 1.29970e-08 2 2.643655756450823e+00 2.666389031275036e+00 2.27333e-02 1.82064e-09 3 2.513767268208212e+00 2.525287936297772e+00 1.15207e-02 1.16498e-09 ----------------------------------------------------------------------------------------------------- 2 Nb 1 1.681410897873723e+00 1.755316327856990e+00 7.39054e-02 3.08385e-09 2 -3.550466757102702e+00 -3.054990998214985e+00 4.95476e-01 3.56067e-08 3 -3.116885593822360e+00 -2.521840551643614e+00 5.95045e-01 3.20430e-09 ----------------------------------------------------------------------------------------------------- 3 Nb 1 1.197034957718125e+00 1.213292167785137e+00 1.62572e-02 4.06497e-10 2 -2.767031629089651e+00 -2.625438258022009e+00 1.41593e-01 5.05764e-08 3 -3.692815264929815e+00 -3.692414341777482e+00 4.00923e-04 2.52075e-09 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -4.960015986054418e+00 -4.822145657259424e+00 1.37870e-01 1.99335e-07 2 -1.209898570311753e+00 -1.089461948757757e+00 1.20437e-01 9.83980e-08 3 1.588624602959007e+00 1.609785405516553e+00 2.11608e-02 5.12939e-08 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -2.291549593086214e+00 -2.315560226903887e+00 2.40106e-02 4.84193e-09 2 -2.012998641742236e+00 -1.963650637472209e+00 4.93480e-02 3.92125e-09 3 5.538201670307504e-01 5.816072839114497e-01 2.77871e-02 3.81280e-09 ----------------------------------------------------------------------------------------------------- 6 Zr 1 3.955544904278712e+00 3.908141218715313e+00 4.74037e-02 6.84382e-07 * 2 8.705004314490244e-01 8.985676975237075e-01 2.80673e-02 3.56645e-09 3 -8.055896799930264e-01 -7.804985239495712e-01 2.50912e-02 5.91900e-07 * ----------------------------------------------------------------------------------------------------- 7 Nb 1 -5.969147641761074e+00 -5.962979458927181e+00 6.16818e-03 5.44391e-09 2 2.117459974053268e+00 2.110686681117378e+00 6.77329e-03 2.05755e-09 3 2.690464221657780e+00 2.690204715215394e+00 2.59506e-04 3.17903e-09 ----------------------------------------------------------------------------------------------------- 8 Nb 1 7.803428532744154e-01 2.444462392633147e-01 5.35897e-01 3.21945e-09 2 -3.441499724185173e+00 -2.866847595704550e+00 5.74652e-01 2.73215e-09 3 -1.739133625375376e+00 -1.712265979245703e+00 2.68676e-02 3.02948e-07 ----------------------------------------------------------------------------------------------------- 9 Nb 1 -1.998917946239566e+00 -1.484812037959672e+00 5.14106e-01 2.28790e-09 2 2.903602015745437e+00 2.913036101961452e+00 9.43409e-03 1.97562e-09 3 -2.950857896287133e+00 -2.355404999914911e+00 5.95453e-01 8.45926e-09 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -2.986387048326433e-03 2.362678655139477e-02 2.66132e-02 1.40605e-08 2 -1.769979023469779e+00 -2.014681528744654e+00 2.44703e-01 3.57433e-07 3 1.520606572279919e+00 1.790532066197557e+00 2.69925e-01 1.13620e-07 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -1.384273907288671e+00 -1.216993285505850e+00 1.67281e-01 6.87841e-09 2 1.516824997087736e+00 7.089514565216748e-01 8.07874e-01 3.58558e-09 3 -1.206900042762663e+00 -9.351323733263130e-01 2.71768e-01 3.48996e-09 ----------------------------------------------------------------------------------------------------- 12 Zr 1 2.800699613603602e-02 1.725532120112769e-01 1.44546e-01 1.11401e-08 2 6.332071599023921e-01 5.161141606081068e-01 1.17093e-01 4.40120e-09 3 -6.964555602118494e-01 -6.952334872164266e-01 1.22207e-03 1.02046e-08 ----------------------------------------------------------------------------------------------------- 13 Zr 1 -1.086417878780343e+00 -1.203478188979823e+00 1.17060e-01 2.09040e-09 2 2.986925562821499e-01 3.072420501090284e-01 8.54949e-03 4.33842e-07 * 3 -1.667282470659609e+00 -1.513787882363617e+00 1.53495e-01 4.06299e-06 * ----------------------------------------------------------------------------------------------------- 14 Zr 1 7.723751511126752e-01 7.221986867369331e-01 5.01765e-02 4.09734e-07 2 1.591878618335808e+00 1.563901840941852e+00 2.79768e-02 2.79716e-06 * 3 -1.232853823446988e+00 -1.203646293157167e+00 2.92075e-02 2.30906e-06 * ----------------------------------------------------------------------------------------------------- 15 Nb 1 1.276864442788555e+00 9.460070072067699e-01 3.30857e-01 9.84893e-10 2 -1.191238915163892e+00 -1.214906409442804e+00 2.36675e-02 1.54519e-08 3 1.648804449798133e+00 1.670854180509599e+00 2.20497e-02 6.42273e-09 ----------------------------------------------------------------------------------------------------- 16 Zr 1 1.110008503647401e+00 9.902332031827347e-01 1.19775e-01 1.07025e-07 2 2.698588835071114e+00 2.555770435671991e+00 1.42818e-01 2.36939e-06 * 3 -1.075116380318796e+00 -1.067844156692079e+00 7.27222e-03 3.64654e-10 ----------------------------------------------------------------------------------------------------- 17 Zr 1 -1.419959909286698e+00 -1.389142472910972e+00 3.08174e-02 3.74765e-09 2 -5.947091895203221e-01 -5.427318405253224e-01 5.19773e-02 1.30806e-09 3 -5.387349842132693e-01 -5.583195329886338e-01 1.95845e-02 8.57881e-08 ----------------------------------------------------------------------------------------------------- 18 Nb 1 2.002932050588371e-01 2.647548697788046e-01 6.44617e-02 7.54735e-09 2 3.569783695359255e-01 7.813524046032394e-01 4.24374e-01 9.71345e-10 3 -1.197487298407599e+00 -1.608225596756999e+00 4.10738e-01 8.90261e-07 * ----------------------------------------------------------------------------------------------------- 19 Zr 1 4.047421862076458e-01 4.080168403988271e-01 3.27465e-03 3.27983e-10 2 -3.060226743767413e+00 -3.039098105387833e+00 2.11286e-02 3.24596e-07 3 2.368470086276935e+00 2.347834475512611e+00 2.06356e-02 9.16218e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 -2.274069369860853e+00 -2.286581430125736e+00 1.25121e-02 2.64944e-07 2 -7.223564710332964e-01 -7.314363648153864e-01 9.07989e-03 5.61355e-09 3 9.857385635393493e-01 1.004433786761721e+00 1.86952e-02 5.98516e-07 * ----------------------------------------------------------------------------------------------------- 21 Nb 1 3.228618954792979e+00 3.225164899883479e+00 3.45405e-03 1.66353e-09 2 -1.487922888580565e+00 -1.478792646926970e+00 9.13024e-03 8.16312e-10 3 -1.008915987002611e+00 -1.012295804612481e+00 3.37982e-03 3.91081e-09 ----------------------------------------------------------------------------------------------------- 22 Zr 1 3.522476533283074e+00 3.471672692072519e+00 5.08038e-02 7.15066e-06 * 2 7.474274220002542e-01 7.764083398287996e-01 2.89809e-02 1.27690e-08 3 -9.336499569950565e-01 -9.568175517661022e-01 2.31676e-02 5.34864e-09 ----------------------------------------------------------------------------------------------------- 23 Zr 1 2.576531001360911e-01 2.627039968470563e-01 5.05090e-03 1.03394e-07 2 -1.861599314653124e+00 -1.867081959921104e+00 5.48265e-03 4.83801e-08 3 3.069505350805558e-01 3.118977869878728e-01 4.94725e-03 3.25444e-09 ----------------------------------------------------------------------------------------------------- 24 Zr 1 7.035370219467542e-01 6.828271773295205e-01 2.07098e-02 9.71014e-09 2 5.970660244514090e-01 6.215819447254760e-01 2.45159e-02 9.35331e-09 3 1.727230833452847e+00 1.677064301290883e+00 5.01665e-02 1.16345e-08 ----------------------------------------------------------------------------------------------------- 25 Nb 1 -2.273875621822139e+00 -1.761704080957003e+00 5.12172e-01 2.55763e-08 2 -1.772241668502620e-01 -2.099745062850056e-01 3.27503e-02 5.01145e-09 3 -2.131940492828002e+00 -2.579022431280575e+00 4.47082e-01 1.51634e-08 ----------------------------------------------------------------------------------------------------- 26 Nb 1 -1.106127650880607e+00 -1.085721214684522e+00 2.04064e-02 6.17829e-09 2 1.784770069732300e+00 1.143496700920840e+00 6.41273e-01 6.06824e-09 3 1.866702269036406e+00 1.406571034375552e+00 4.60131e-01 2.97980e-09 ----------------------------------------------------------------------------------------------------- 27 Zr 1 2.623637388196824e+00 2.640170797559135e+00 1.65334e-02 9.60602e-09 2 2.491407355042058e-01 2.458213760349467e-01 3.31936e-03 2.86560e-08 3 3.168855610827486e+00 3.031771740758535e+00 1.37084e-01 4.03550e-09 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -9.728348166141840e-01 -9.431613630012351e-01 2.96735e-02 7.76911e-10 2 2.299918840571622e+00 2.271205022125323e+00 2.87138e-02 4.95603e-09 3 7.156318782966871e-01 6.661503366506255e-01 4.94815e-02 4.12509e-07 ----------------------------------------------------------------------------------------------------- 29 Nb 1 8.948446446097488e-01 4.000355226664579e-01 4.94809e-01 3.24153e-07 2 2.342063298600767e+00 2.415059290012062e+00 7.29960e-02 6.16672e-07 * 3 2.617270165137571e+00 2.146146090513708e+00 4.71124e-01 5.17488e-07 * ----------------------------------------------------------------------------------------------------- 30 Nb 1 1.650886585451800e+00 1.673623709050868e+00 2.27371e-02 3.65346e-08 2 1.714885340584422e+00 1.726839917918840e+00 1.19546e-02 4.74824e-09 3 -2.885776519428284e+00 -2.873251920394725e+00 1.25246e-02 6.81094e-09 ----------------------------------------------------------------------------------------------------- 31 Nb 1 1.495020790142957e+00 1.502243507702125e+00 7.22272e-03 4.02770e-07 2 -2.761181025530058e+00 -2.760726251855306e+00 4.54774e-04 1.08731e-08 3 1.348572559649047e+00 1.355507158008366e+00 6.93460e-03 2.90362e-07 ----------------------------------------------------------------------------------------------------- 32 Nb 1 -2.772958813055188e+00 -2.777394805394717e+00 4.43599e-03 4.11148e-09 2 1.241672615641566e+00 1.237395037773393e+00 4.27758e-03 4.12790e-07 3 1.258885793451753e+00 1.250351561128450e+00 8.53423e-03 1.20934e-08 ----------------------------------------------------------------------------------------------------- * 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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 2.19229e+00 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.19229e+00 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.19229e+00 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.