!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_BonnyGrigorev1Terentyev_2017_W__MO_234187151804_000 Supported species : Re W 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 = Re | a0 = 3.896744728088379 | (Configuration in file "config-Re.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Re 1 5.274721199258154e-01 5.274721199599423e-01 3.41268e-11 7.21083e-10 2 -4.643508368803876e-01 -4.643508368552721e-01 2.51156e-11 6.33709e-10 3 -1.478115623833134e+00 -1.478115623846637e+00 1.35036e-11 1.16198e-10 ----------------------------------------------------------------------------------------------------- 2 Re 1 -2.140671581288225e+00 -2.140671581154935e+00 1.33290e-10 1.40628e-09 2 2.910206095370000e+00 2.910206095317679e+00 5.23208e-11 5.02648e-10 3 2.612975667350613e+00 2.612975667347691e+00 2.92166e-12 1.55665e-09 ----------------------------------------------------------------------------------------------------- 3 Re 1 1.227632147117703e+00 1.227632147050391e+00 6.73122e-11 3.92461e-10 2 2.081854093005682e+00 2.081854093036137e+00 3.04552e-11 3.37551e-10 3 1.878738064676706e+00 1.878738064744154e+00 6.74478e-11 6.49786e-10 ----------------------------------------------------------------------------------------------------- 4 Re 1 2.564151618423792e+00 2.564151618480971e+00 5.71792e-11 7.02812e-10 2 1.384743962420208e+00 1.384743962303397e+00 1.16811e-10 3.36924e-09 3 2.073645344508313e+00 2.073645344484497e+00 2.38161e-11 1.55354e-09 ----------------------------------------------------------------------------------------------------- 5 Re 1 2.103875168560405e+00 2.103875168468550e+00 9.18545e-11 5.92936e-10 2 5.556426029285855e-02 5.556426039282532e-02 9.99668e-11 3.23492e-09 3 9.942702073566725e-01 9.942702073775856e-01 2.09132e-11 3.21088e-10 ----------------------------------------------------------------------------------------------------- 6 Re 1 -2.393089141506748e+00 -2.393089141514737e+00 7.98916e-12 3.84839e-10 2 1.735902600986696e+00 1.735902600968901e+00 1.77951e-11 8.25371e-10 3 2.413820104096011e+00 2.413820104088488e+00 7.52287e-12 3.07581e-10 ----------------------------------------------------------------------------------------------------- 7 Re 1 1.336178480583333e+00 1.336178480584104e+00 7.70717e-13 1.80163e-10 2 -6.179147659543566e+00 -6.179147659697855e+00 1.54289e-10 5.84562e-09 * 3 -7.913586642812857e+00 -7.913586642628429e+00 1.84428e-10 8.72442e-08 * ----------------------------------------------------------------------------------------------------- 8 Re 1 -5.006157117690988e+00 -5.006157117540734e+00 1.50253e-10 7.90259e-09 * 2 -4.396970909417695e+00 -4.396970909091383e+00 3.26312e-10 4.48309e-10 3 -2.332651719469307e+00 -2.332651719433755e+00 3.55516e-11 3.19437e-09 ----------------------------------------------------------------------------------------------------- 9 Re 1 -1.425516201409828e+00 -1.425516201544380e+00 1.34551e-10 3.52726e-10 2 -6.660731553619217e+00 -6.660731553683675e+00 6.44578e-11 1.08821e-09 3 -6.287286343552350e+00 -6.287286343551193e+00 1.15730e-12 1.17476e-09 ----------------------------------------------------------------------------------------------------- 10 Re 1 -2.361026178615634e+00 -2.361026178530065e+00 8.55689e-11 2.43257e-10 2 4.197510000089516e+00 4.197510000144108e+00 5.45919e-11 1.59252e-10 3 -4.407329747396299e+00 -4.407329747517923e+00 1.21624e-10 8.89795e-10 ----------------------------------------------------------------------------------------------------- 11 Re 1 -2.299610761508036e-01 -2.299610762190335e-01 6.82299e-11 7.94034e-11 2 -4.931524896336869e+00 -4.931524896057583e+00 2.79286e-10 1.03391e-09 3 5.584947375616570e+00 5.584947375703888e+00 8.73177e-11 1.15565e-09 ----------------------------------------------------------------------------------------------------- 12 Re 1 6.673128340312084e-01 6.673128341086303e-01 7.74218e-11 2.47145e-11 2 5.273980484624603e+00 5.273980484652095e+00 2.74927e-11 1.88435e-10 3 4.875257379565438e+00 4.875257379615688e+00 5.02496e-11 1.59193e-10 ----------------------------------------------------------------------------------------------------- 13 Re 1 -2.690435862958359e+00 -2.690435862855932e+00 1.02427e-10 1.39235e-09 2 -6.572329718032894e+00 -6.572329718072275e+00 3.93809e-11 1.56437e-09 3 -8.199284435281632e+00 -8.199284435419074e+00 1.37442e-10 3.85185e-11 ----------------------------------------------------------------------------------------------------- 14 Re 1 2.669174062391403e-01 2.669174062155146e-01 2.36257e-11 3.66090e-10 2 2.191650810688294e+00 2.191650810665666e+00 2.26281e-11 7.62550e-11 3 -5.663962846715280e-01 -5.663962847620310e-01 9.05029e-11 5.30295e-10 ----------------------------------------------------------------------------------------------------- 15 Re 1 7.598773995841632e+00 7.598773995973749e+00 1.32117e-10 4.50298e-10 2 -1.649292207083991e+00 -1.649292207288968e+00 2.04977e-10 3.68337e-09 3 5.429938233423637e+00 5.429938233505236e+00 8.15987e-11 6.84651e-10 ----------------------------------------------------------------------------------------------------- 16 Re 1 3.932676510297585e+00 3.932676510298875e+00 1.29052e-12 1.43168e-09 2 5.520799225734386e+00 5.520799225798648e+00 6.42624e-11 2.41583e-10 3 4.212941033969572e+00 4.212941034132884e+00 1.63312e-10 1.24083e-09 ----------------------------------------------------------------------------------------------------- 17 Re 1 -2.290692681095428e+00 -2.290692681067421e+00 2.80069e-11 2.88668e-09 2 -2.090712212977922e+00 -2.090712212827361e+00 1.50561e-10 5.02605e-10 3 -1.197841258642178e+00 -1.197841258756526e+00 1.14348e-10 7.65054e-10 ----------------------------------------------------------------------------------------------------- 18 Re 1 5.643294627178603e+00 5.643294627313480e+00 1.34877e-10 8.31456e-10 2 3.618573587044048e+00 3.618573587070808e+00 2.67608e-11 1.19088e-09 3 7.130645358164923e-01 7.130645359081976e-01 9.17053e-11 3.35165e-10 ----------------------------------------------------------------------------------------------------- 19 Re 1 2.365802945226140e-01 2.365802946191714e-01 9.65575e-11 6.75574e-10 2 6.456463813479313e-02 6.456463794216180e-02 1.92631e-10 3.56885e-10 3 -1.778359989741878e+00 -1.778359989926218e+00 1.84340e-10 5.39091e-10 ----------------------------------------------------------------------------------------------------- 20 Re 1 1.586867327828811e+00 1.586867327959807e+00 1.30996e-10 1.20179e-10 2 2.185814645004224e+00 2.185814644935558e+00 6.86664e-11 2.61232e-10 3 -1.180804520900762e+00 -1.180804520901389e+00 6.26832e-13 2.91386e-09 ----------------------------------------------------------------------------------------------------- 21 Re 1 -4.562423913333554e+00 -4.562423913182843e+00 1.50711e-10 3.00120e-10 2 1.126427962409817e+00 1.126427962481360e+00 7.15430e-11 6.23595e-10 3 2.008028097233702e+00 2.008028097311005e+00 7.73022e-11 6.85258e-10 ----------------------------------------------------------------------------------------------------- 22 Re 1 3.383954625418748e-01 3.383954625347233e-01 7.15150e-12 1.56719e-10 2 7.545079220547490e+00 7.545079220541420e+00 6.06981e-12 5.65850e-10 3 7.048363145313586e+00 7.048363145149716e+00 1.63871e-10 1.76343e-10 ----------------------------------------------------------------------------------------------------- 23 Re 1 -1.522192691176778e+00 -1.522192691448685e+00 2.71906e-10 6.19782e-11 2 1.191845771879508e+00 1.191845771959054e+00 7.95457e-11 1.22014e-10 3 -1.430242846139422e+00 -1.430242846139533e+00 1.10800e-13 2.48959e-10 ----------------------------------------------------------------------------------------------------- 24 Re 1 1.377089080586494e+00 1.377089080492927e+00 9.35667e-11 7.06283e-10 2 3.091829713983548e+00 3.091829713666148e+00 3.17400e-10 1.85013e-09 3 -2.673845973511411e+00 -2.673845973452823e+00 5.85878e-11 1.04419e-09 ----------------------------------------------------------------------------------------------------- 25 Re 1 -3.489113802434385e-01 -3.489113802056439e-01 3.77946e-11 5.43329e-10 2 -3.001000337400084e+00 -3.001000337430503e+00 3.04188e-11 2.91548e-10 3 1.113070664544807e+00 1.113070664583693e+00 3.88864e-11 3.72240e-10 ----------------------------------------------------------------------------------------------------- 26 Re 1 -2.289729777058554e+00 -2.289729777276213e+00 2.17659e-10 1.04780e-09 2 8.241818556062798e-01 8.241818556624715e-01 5.61917e-11 8.18177e-10 3 -2.140876275344711e+00 -2.140876275379509e+00 3.47975e-11 1.81336e-10 ----------------------------------------------------------------------------------------------------- 27 Re 1 3.643623324554794e+00 3.643623324497800e+00 5.69931e-11 2.78685e-10 2 -9.089285652984737e+00 -9.089285652809604e+00 1.75133e-10 7.05924e-11 3 -8.858436800528730e-01 -8.858436798908906e-01 1.61982e-10 3.99890e-10 ----------------------------------------------------------------------------------------------------- 28 Re 1 -4.156129447604735e+00 -4.156129447648202e+00 4.34675e-11 2.47546e-10 2 4.440097804104326e+00 4.440097804060547e+00 4.37792e-11 4.45258e-10 3 -7.494783000024210e-01 -7.494783001284759e-01 1.26055e-10 1.26944e-09 ----------------------------------------------------------------------------------------------------- 29 Re 1 -3.429233089765163e+00 -3.429233089803421e+00 3.82578e-11 1.02082e-09 2 -2.123258043871024e+00 -2.123258043881828e+00 1.08038e-11 1.49007e-10 3 1.915673511366006e+00 1.915673511365362e+00 6.44595e-13 1.68734e-09 ----------------------------------------------------------------------------------------------------- 30 Re 1 -2.389393110479787e+00 -2.389393110453464e+00 2.63229e-11 9.00016e-10 2 8.941297260096175e-01 8.941297261378441e-01 1.28227e-10 5.46568e-10 3 -2.518491165708876e+00 -2.518491165598311e+00 1.10566e-10 1.99941e-10 ----------------------------------------------------------------------------------------------------- 31 Re 1 1.877665887053362e+00 1.877665887049443e+00 3.91887e-12 9.62479e-10 2 -4.812585032860959e+00 -4.812585032563941e+00 2.97018e-10 2.84643e-09 3 3.038770610885536e+00 3.038770610904055e+00 1.85194e-11 4.45052e-10 ----------------------------------------------------------------------------------------------------- 32 Re 1 2.307056965090855e+00 2.307056964944914e+00 1.45940e-10 1.68421e-09 2 1.636432603073448e+00 1.636432602931078e+00 1.42369e-10 4.68102e-10 3 -1.730691686620205e-01 -1.730691685385786e-01 1.23442e-10 1.81406e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 2.98354e-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 = W | a0 = 3.7925853729248047 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 1.591055729841512e+00 1.591055729687668e+00 1.53844e-10 1.97529e-09 2 1.653267682051024e+00 1.653267681977587e+00 7.34375e-11 1.51455e-09 3 1.102275474811713e+00 1.102275474794733e+00 1.69800e-11 1.92146e-09 ----------------------------------------------------------------------------------------------------- 2 W 1 1.608695691417474e+00 1.608695691435386e+00 1.79126e-11 5.03388e-10 2 -8.834145030044555e-01 -8.834145029949163e-01 9.53915e-12 1.17551e-09 3 1.024304209652978e+00 1.024304209601148e+00 5.18297e-11 3.08962e-09 ----------------------------------------------------------------------------------------------------- 3 W 1 2.444557134412566e+00 2.444557134326931e+00 8.56351e-11 1.01873e-09 2 -1.694628656902344e+00 -1.694628656543254e+00 3.59090e-10 8.81028e-09 * 3 -2.397222949082951e+00 -2.397222948975605e+00 1.07346e-10 9.22906e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -3.951858325253800e+00 -3.951858325310933e+00 5.71321e-11 8.88765e-10 2 3.832434727578431e+00 3.832434728290218e+00 7.11788e-10 3.62701e-09 3 -3.603768545674040e+00 -3.603768545671801e+00 2.23910e-12 3.65662e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 -2.010661392122045e+00 -2.010661392646391e+00 5.24346e-10 2.13020e-09 2 -1.701641679694776e+00 -1.701641679894923e+00 2.00147e-10 5.26418e-09 3 -2.470236960813228e+00 -2.470236960756365e+00 5.68625e-11 5.53049e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 2.926141508543438e+00 2.926141508487774e+00 5.56644e-11 4.48137e-08 * 2 1.151065207646064e+00 1.151065207598299e+00 4.77649e-11 1.71325e-09 3 -3.960533218010341e+00 -3.960533217827399e+00 1.82943e-10 8.97349e-08 * ----------------------------------------------------------------------------------------------------- 7 W 1 6.121992604652614e+00 6.121992604657300e+00 4.68603e-12 7.11800e-10 2 -6.718267396775178e+00 -6.718267396917866e+00 1.42688e-10 4.47463e-10 3 3.802390591886420e+00 3.802390591854711e+00 3.17089e-11 2.76859e-09 ----------------------------------------------------------------------------------------------------- 8 W 1 -8.507177073244367e+00 -8.507177073252480e+00 8.11262e-12 1.70385e-09 2 3.623973527264293e+00 3.623973527445212e+00 1.80919e-10 2.13129e-09 3 -1.558113465354377e+00 -1.558113464376950e+00 9.77427e-10 9.31532e-08 * ----------------------------------------------------------------------------------------------------- 9 W 1 -4.955919962849902e-01 -4.955919962673940e-01 1.75962e-11 3.60874e-10 2 1.139668301658079e+00 1.139668301592146e+00 6.59324e-11 2.84589e-10 3 1.759533252997287e+00 1.759533253104365e+00 1.07077e-10 3.41985e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 1.116742305905534e+00 1.116742305812149e+00 9.33855e-11 3.54642e-10 2 -1.327346772483406e+00 -1.327346772510957e+00 2.75513e-11 1.56624e-09 3 -3.487215990211139e+00 -3.487215990213218e+00 2.07878e-12 5.04146e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 -4.656556992579002e+00 -4.656556992809003e+00 2.30001e-10 2.19289e-09 2 4.355813572194451e+00 4.355813572408654e+00 2.14203e-10 7.38290e-10 3 -5.683358567065114e+00 -5.683358567005651e+00 5.94635e-11 3.42876e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -9.824701678149393e-01 -9.824701677476170e-01 6.73224e-11 2.24082e-09 2 -1.290829950707571e+00 -1.290829950672594e+00 3.49769e-11 2.09242e-10 3 2.303188440113708e+00 2.303188439709716e+00 4.03992e-10 1.92699e-09 ----------------------------------------------------------------------------------------------------- 13 W 1 -6.807243265112147e+00 -6.807243264842713e+00 2.69434e-10 5.82897e-10 2 -2.652328168462259e+00 -2.652328168419567e+00 4.26912e-11 1.87333e-09 3 -2.732444174317726e+00 -2.732444174374667e+00 5.69411e-11 6.38383e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 5.698189463190385e+00 5.698189463250218e+00 5.98330e-11 4.41703e-10 2 5.140558261561396e+00 5.140558261644993e+00 8.35971e-11 3.90430e-10 3 -3.059436251183950e+00 -3.059436250966055e+00 2.17895e-10 1.90665e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 5.407211382694951e+00 5.407211382771796e+00 7.68443e-11 7.06367e-10 2 -2.318849221378563e+00 -2.318849221440936e+00 6.23732e-11 5.33996e-10 3 -2.894193763749985e+00 -2.894193763884755e+00 1.34771e-10 3.28082e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 -4.486781404467435e+00 -4.486781404640206e+00 1.72771e-10 1.61597e-09 2 2.320383423964067e+00 2.320383424103561e+00 1.39494e-10 3.90038e-09 3 2.758359155645542e+00 2.758359155104638e+00 5.40904e-10 1.74578e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 -1.904176774847613e+00 -1.904176774849317e+00 1.70464e-12 4.97226e-10 2 -7.093536312814159e+00 -7.093536312809714e+00 4.44533e-12 1.82173e-09 3 -3.826385734329982e+00 -3.826385734235542e+00 9.44400e-11 1.55676e-09 ----------------------------------------------------------------------------------------------------- 18 W 1 3.214115951058654e+00 3.214115950907033e+00 1.51621e-10 4.64283e-10 2 -5.197973125031578e+00 -5.197973125526611e+00 4.95032e-10 1.61341e-09 3 3.810211712224607e+00 3.810211711750063e+00 4.74544e-10 9.35181e-09 * ----------------------------------------------------------------------------------------------------- 19 W 1 2.477712387250137e+00 2.477712386870913e+00 3.79223e-10 3.63996e-09 2 -2.371042971474107e+00 -2.371042971162980e+00 3.11127e-10 1.86679e-08 * 3 9.098961104956471e-01 9.098961110451743e-01 5.49527e-10 1.30041e-09 ----------------------------------------------------------------------------------------------------- 20 W 1 -3.228148608060557e+00 -3.228148607986562e+00 7.39955e-11 1.05540e-09 2 7.646296150266480e+00 7.646296150179094e+00 8.73852e-11 3.03130e-09 3 5.848350172346034e+00 5.848350172432031e+00 8.59970e-11 3.17906e-09 ----------------------------------------------------------------------------------------------------- 21 W 1 -2.785194102042729e+00 -2.785194102284649e+00 2.41921e-10 4.76916e-10 2 -2.919919082357655e+00 -2.919919082537208e+00 1.79553e-10 7.40544e-10 3 -1.705390247975372e+00 -1.705390248043579e+00 6.82072e-11 8.19316e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 6.671865531285238e+00 6.671865531239177e+00 4.60600e-11 1.31510e-09 2 -5.299562610480572e+00 -5.299562610572551e+00 9.19789e-11 3.32822e-10 3 3.513276666133924e+00 3.513276666179470e+00 4.55462e-11 4.06422e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 2.694634871563876e+00 2.694634871563150e+00 7.26530e-13 5.84672e-10 2 -1.293902579646572e+00 -1.293902579600682e+00 4.58902e-11 4.05062e-10 3 1.129106531129013e+00 1.129106531174857e+00 4.58436e-11 1.40768e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 -7.933981354360773e-01 -7.933981353744202e-01 6.16571e-11 2.04382e-09 2 4.192630258836190e+00 4.192630258848661e+00 1.24709e-11 6.51598e-09 3 1.617500277700041e+00 1.617500277663926e+00 3.61151e-11 7.43722e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 -3.479027380024708e+00 -3.479027380011671e+00 1.30367e-11 1.99552e-09 2 -4.200922009846090e+00 -4.200922009923217e+00 7.71276e-11 1.19564e-09 3 -5.379651888925919e+00 -5.379651888447738e+00 4.78181e-10 6.73655e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 2.448898410049072e+00 2.448898418388991e+00 8.33992e-09 8.78678e-08 * 2 1.022792974236122e+00 1.022792972834203e+00 1.40192e-09 6.04168e-10 3 -1.581057810073866e+00 -1.581057788889779e+00 2.11841e-08 1.89522e-06 * ----------------------------------------------------------------------------------------------------- 27 W 1 1.738048879004783e+00 1.738048879037829e+00 3.30456e-11 4.34659e-09 2 3.454086921488820e-01 3.454086921873584e-01 3.84764e-11 2.92679e-09 3 1.508667246911607e+00 1.508667246670153e+00 2.41454e-10 2.14384e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 -2.865345647521778e-03 -2.865345625769402e-03 2.17524e-11 6.07373e-10 2 2.516799303620683e+00 2.516799303644147e+00 2.34643e-11 4.64188e-10 3 3.616834461050398e+00 3.616834460778933e+00 2.71466e-10 1.07514e-09 ----------------------------------------------------------------------------------------------------- 29 W 1 -6.621439004488323e+00 -6.621439004566528e+00 7.82050e-11 1.36638e-09 2 3.335473661046199e+00 3.335473661016929e+00 2.92704e-11 2.94387e-09 3 5.102977151586712e+00 5.102977151547143e+00 3.95692e-11 3.94663e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 3.497812078441946e+00 3.497812078343518e+00 9.84279e-11 5.08633e-10 2 4.488154443867128e+00 4.488154443890036e+00 2.29079e-11 4.58977e-10 3 4.343305962187346e+00 4.343305962099972e+00 8.73737e-11 1.80834e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 -1.779970687783044e-01 -1.779970686367488e-01 1.41556e-10 1.65461e-09 2 1.879196821817881e+00 1.879196821934061e+00 1.16180e-10 2.02165e-09 3 8.079757633776582e-01 8.079757632661908e-01 1.11467e-10 3.39138e-09 ----------------------------------------------------------------------------------------------------- 32 W 1 1.232913106892378e+00 1.232913119241098e+00 1.23487e-08 1.68396e-06 * 2 -1.679751968698081e+00 -1.679751968044178e+00 6.53903e-10 2.80772e-09 3 -6.191436134826457e-01 -6.191435983810335e-01 1.51016e-08 1.90965e-06 * ----------------------------------------------------------------------------------------------------- * 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 = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 7.59154e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Re W | a0 = 3.9243672285097997 | (Configuration in file "config-ReW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -2.581496721996421e-01 -2.581496721957194e-01 3.92270e-12 6.77911e-11 2 6.659193754897971e-01 6.659193758035157e-01 3.13719e-10 9.77566e-10 3 -9.359123872960113e-01 -9.359123870286438e-01 2.67368e-10 2.06766e-09 ----------------------------------------------------------------------------------------------------- 2 W 1 -6.072981774234774e+00 -6.072981774193428e+00 4.13465e-11 1.64646e-10 2 3.187221637538431e-01 3.187221636951461e-01 5.86970e-11 1.25278e-10 3 -3.676043051836076e+00 -3.676043051807492e+00 2.85838e-11 1.62699e-10 ----------------------------------------------------------------------------------------------------- 3 Re 1 3.470089739813579e+00 3.470089739790925e+00 2.26534e-11 5.43286e-10 2 -1.118121047510711e+00 -1.118121047495452e+00 1.52589e-11 7.30097e-10 3 4.109407042486130e+00 4.109407042444232e+00 4.18980e-11 4.81616e-10 ----------------------------------------------------------------------------------------------------- 4 Re 1 2.080351675839529e-01 2.080351675059614e-01 7.79915e-11 5.63476e-10 2 2.224344544936107e+00 2.224344545773536e+00 8.37429e-10 1.29889e-08 * 3 2.061682813079303e+00 2.061682813306594e+00 2.27291e-10 1.97428e-09 ----------------------------------------------------------------------------------------------------- 5 Re 1 1.924250412059083e+00 1.924250411999726e+00 5.93572e-11 9.13690e-10 2 5.254507423797992e-02 5.254507410426502e-02 1.33715e-10 4.07606e-10 3 1.419916503455256e+00 1.419916503499209e+00 4.39524e-11 1.40226e-10 ----------------------------------------------------------------------------------------------------- 6 Re 1 -1.503542596215710e+00 -1.503542596273556e+00 5.78466e-11 4.17903e-10 2 -1.387268072692823e+00 -1.387268072727364e+00 3.45413e-11 2.19075e-10 3 2.063666154506562e+00 2.063666154511503e+00 4.94094e-12 1.54355e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 -7.383685904719149e-01 -7.383685904583354e-01 1.35796e-11 2.43728e-09 * 2 1.787755598838762e+00 1.787755598795819e+00 4.29436e-11 1.83017e-10 3 -1.642497461820841e+00 -1.642497461671812e+00 1.49030e-10 4.02399e-09 * ----------------------------------------------------------------------------------------------------- 8 W 1 3.977725306070420e+00 3.977725306052927e+00 1.74931e-11 1.05977e-09 2 -2.882106023652489e+00 -2.882106023907203e+00 2.54714e-10 6.60221e-10 3 6.855941201126853e+00 6.855941201186665e+00 5.98126e-11 5.13772e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 7.334774968611142e-01 7.334774968676132e-01 6.49902e-12 2.46901e-09 * 2 -1.913218601069085e+00 -1.913218600931122e+00 1.37963e-10 1.20877e-09 3 -1.777060059692758e+00 -1.777060059650222e+00 4.25358e-11 3.68114e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 2.504001385093861e+00 2.504001384995109e+00 9.87521e-11 2.01577e-10 2 -7.623172429114180e-01 -7.623172429799426e-01 6.85246e-11 5.64079e-10 3 -4.776221937915745e-01 -4.776221937058344e-01 8.57401e-11 4.81170e-10 ----------------------------------------------------------------------------------------------------- 11 Re 1 1.916152786008754e+00 1.916152786110531e+00 1.01777e-10 2.48961e-09 * 2 -2.414298674254143e+00 -2.414298674433482e+00 1.79339e-10 7.20090e-10 3 7.366579569044875e-01 7.366579568432856e-01 6.12019e-11 6.64150e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -2.631473454568948e+00 -2.631473454784842e+00 2.15894e-10 3.76619e-10 2 2.339426057408149e+00 2.339426057159706e+00 2.48443e-10 4.53721e-10 3 3.264729211484192e+00 3.264729211307818e+00 1.76374e-10 4.26266e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 2.164323018872655e+00 2.164323018903317e+00 3.06617e-11 7.06074e-10 2 6.343366779631940e+00 6.343366779600320e+00 3.16200e-11 3.80631e-10 3 -4.969980713081419e-01 -4.969980711540066e-01 1.54135e-10 3.81278e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 -2.047425664752861e+00 -2.047425664755046e+00 2.18492e-12 3.31189e-10 2 -2.429603721564693e+00 -2.429603721558411e+00 6.28209e-12 3.27630e-10 3 2.194901361221016e+00 2.194901361221637e+00 6.21281e-13 1.64190e-09 ----------------------------------------------------------------------------------------------------- 15 Re 1 -2.256454992914494e+00 -2.256454992985126e+00 7.06319e-11 1.47460e-10 2 4.240679224974787e+00 4.240679224849726e+00 1.25061e-10 3.01072e-10 3 -3.395121837352800e+00 -3.395121837364774e+00 1.19735e-11 4.86111e-10 ----------------------------------------------------------------------------------------------------- 16 Re 1 9.486154078601265e-01 9.486154079193589e-01 5.92324e-11 7.97881e-09 * 2 -1.716749794406581e+00 -1.716749794401166e+00 5.41456e-12 2.40048e-10 3 -2.313011967669768e+00 -2.313011967568808e+00 1.00960e-10 2.64149e-10 ----------------------------------------------------------------------------------------------------- 17 Re 1 2.222936234911305e+00 2.222936234844654e+00 6.66511e-11 1.07336e-09 2 2.567512486105049e+00 2.567512486132493e+00 2.74438e-11 3.85286e-10 3 8.402659823491806e-01 8.402659823767319e-01 2.75513e-11 4.18407e-10 ----------------------------------------------------------------------------------------------------- 18 Re 1 -2.737495551636189e+00 -2.737495551508959e+00 1.27230e-10 1.47142e-10 2 -6.525314817210429e+00 -6.525314817290496e+00 8.00675e-11 6.85750e-10 3 -5.210539171587291e+00 -5.210539171635967e+00 4.86766e-11 1.32010e-09 ----------------------------------------------------------------------------------------------------- 19 W 1 -1.592892353288496e+00 -1.592892353297888e+00 9.39204e-12 2.05243e-10 2 1.149920192411968e+00 1.149920192421531e+00 9.56280e-12 2.16035e-10 3 -1.327177425099936e+00 -1.327177425137667e+00 3.77303e-11 1.77886e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 2.048743051546450e+00 2.048743051516430e+00 3.00204e-11 1.25025e-10 2 -5.690108573000618e-01 -5.690108571953415e-01 1.04720e-10 2.66899e-10 3 -2.427274880046403e+00 -2.427274880020631e+00 2.57718e-11 3.78921e-10 ----------------------------------------------------------------------------------------------------- 21 Re 1 -2.221941227942583e+00 -2.221941228012424e+00 6.98410e-11 6.19380e-10 2 2.047113523668599e+00 2.047113523733346e+00 6.47478e-11 3.47505e-10 3 -3.336553796784206e-01 -3.336553798035923e-01 1.25172e-10 5.38378e-11 ----------------------------------------------------------------------------------------------------- 22 Re 1 -2.230291685818016e+00 -2.230291685829455e+00 1.14397e-11 5.69242e-10 2 -3.630078448980673e+00 -3.630078449000223e+00 1.95497e-11 3.92050e-10 3 3.101375517304228e+00 3.101375517376473e+00 7.22444e-11 1.58864e-10 ----------------------------------------------------------------------------------------------------- 23 Re 1 -1.276102235728160e+00 -1.276102235753385e+00 2.52252e-11 2.19166e-09 2 2.022718159821543e+00 2.022718159865627e+00 4.40838e-11 8.07014e-10 3 -1.619382038923899e+00 -1.619382038851789e+00 7.21092e-11 9.53628e-10 ----------------------------------------------------------------------------------------------------- 24 Re 1 2.540418878999150e+00 2.540418878885030e+00 1.14120e-10 4.44861e-09 * 2 3.584762596508232e-01 3.584762597222871e-01 7.14639e-11 2.27597e-10 3 -2.125662538600524e+00 -2.125662538860983e+00 2.60459e-10 2.19012e-10 ----------------------------------------------------------------------------------------------------- 25 Re 1 1.362811205108381e+00 1.362811205019419e+00 8.89617e-11 7.22566e-10 2 -7.159319434294334e-01 -7.159319433110590e-01 1.18374e-10 4.11854e-10 3 1.471575208122041e-02 1.471575205348694e-02 2.77335e-11 6.98188e-10 ----------------------------------------------------------------------------------------------------- 26 Re 1 -2.071423874184168e-01 -2.071423875480283e-01 1.29611e-10 2.88751e-10 2 -8.801310599374701e-01 -8.801310599847357e-01 4.72656e-11 5.35074e-11 3 1.601460705535625e+00 1.601460705281131e+00 2.54494e-10 3.35620e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 -2.248652013741631e+00 -2.248652013793879e+00 5.22484e-11 1.19540e-09 2 4.263843048578458e+00 4.263843048421590e+00 1.56868e-10 3.06255e-10 3 4.331201288690209e+00 4.331201288301566e+00 3.88643e-10 4.76986e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 1.228456366144745e+00 1.228456366144639e+00 1.06359e-13 1.59053e-10 2 -1.612912529147098e+00 -1.612912529138566e+00 8.53184e-12 5.27401e-10 3 -1.693458991928782e+00 -1.693458991903220e+00 2.55624e-11 1.37096e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 4.326120017594664e+00 4.326120017352524e+00 2.42140e-10 1.15498e-09 2 3.973719338757141e-01 3.973719338242322e-01 5.14819e-11 2.23007e-10 3 -4.067373403395110e-01 -4.067373402966465e-01 4.28645e-11 8.55639e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 -1.186076055118158e+00 -1.186076055149768e+00 3.16109e-11 9.46383e-11 2 -2.457542896047176e-01 -2.457542897588832e-01 1.54166e-10 6.35779e-10 3 -1.303869286672328e+00 -1.303869286652275e+00 2.00533e-11 1.34549e-09 ----------------------------------------------------------------------------------------------------- 31 W 1 -1.429971185495212e+00 -1.429971185334562e+00 1.60650e-10 4.13570e-10 2 -9.837841918948862e-01 -9.837841917917519e-01 1.03134e-10 5.26627e-10 3 3.352918238499158e-01 3.352918239105380e-01 6.06222e-11 3.24957e-10 ----------------------------------------------------------------------------------------------------- 32 Re 1 -9.371950329830376e-01 -9.371950329950304e-01 1.19927e-11 2.92421e-10 2 -9.931131078168101e-01 -9.931131078285886e-01 1.17786e-11 2.41569e-09 * 3 -1.769189230429109e+00 -1.769189230383229e+00 4.58797e-11 2.08994e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 2.54477e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.59154e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 7.59154e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.