!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 Supported species : Au Pt 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 = Au | a0 = 4.15294418335 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.095441279949850e+00 1.095441279946072e+00 3.77787e-12 2.21776e-11 2 9.517128414062472e-01 9.517128414238036e-01 1.75564e-11 3.90994e-10 3 1.015194958378473e+00 1.015194958364832e+00 1.36411e-11 6.63230e-10 ----------------------------------------------------------------------------------------------------- 2 Au 1 -1.055667899832062e+00 -1.055667899745451e+00 8.66114e-11 1.31646e-10 2 5.647317828182142e-01 5.647317828210168e-01 2.80254e-12 1.74310e-10 3 8.490827940932046e-01 8.490827940891013e-01 4.10338e-12 3.47776e-10 ----------------------------------------------------------------------------------------------------- 3 Au 1 -3.360470695566424e-01 -3.360470694923959e-01 6.42464e-11 8.57743e-10 2 6.604392162622206e-01 6.604392162409261e-01 2.12945e-11 2.92639e-10 3 -5.437086190403833e-01 -5.437086190050998e-01 3.52834e-11 1.00503e-09 ----------------------------------------------------------------------------------------------------- 4 Au 1 1.027272495826664e+00 1.027272495752501e+00 7.41633e-11 2.98750e-10 2 -3.293001739979394e-01 -3.293001739982501e-01 3.10751e-13 1.87468e-10 3 -2.134376281105537e-01 -2.134376281647756e-01 5.42219e-11 2.32071e-09 * ----------------------------------------------------------------------------------------------------- 5 Au 1 7.757648666989514e-01 7.757648667235630e-01 2.46116e-11 2.77129e-10 2 2.026714847354680e-01 2.026714847801784e-01 4.47104e-11 3.32310e-10 3 7.125919762692320e-01 7.125919762524977e-01 1.67343e-11 3.57233e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.214511301016915e+00 -1.214511300976850e+00 4.00648e-11 2.05729e-09 2 -6.512681062054160e-06 -6.512694548339822e-06 1.34863e-11 1.71857e-10 3 1.199581106393682e+00 1.199581106409102e+00 1.54206e-11 3.32869e-10 ----------------------------------------------------------------------------------------------------- 7 Au 1 4.380669357730995e-01 4.380669356937039e-01 7.93955e-11 3.76261e-10 2 -2.193803697679275e+00 -2.193803697682405e+00 3.12994e-12 6.60906e-10 3 -3.337200985394195e+00 -3.337200985369734e+00 2.44618e-11 2.60829e-09 * ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.772778522736375e+00 -1.772778522729867e+00 6.50746e-12 3.36219e-10 2 -1.116503454000581e+00 -1.116503453907748e+00 9.28329e-11 1.18048e-10 3 -1.383685009712037e+00 -1.383685009708082e+00 3.95506e-12 5.61213e-10 ----------------------------------------------------------------------------------------------------- 9 Au 1 8.555797464292254e-01 8.555797463611818e-01 6.80436e-11 4.28333e-10 2 -8.544154776887964e-04 -8.544154411821309e-04 3.65067e-11 1.17810e-10 3 9.903032399643564e-01 9.903032395884457e-01 3.75911e-10 2.02722e-09 ----------------------------------------------------------------------------------------------------- 10 Au 1 -4.477485292679375e-01 -4.477485292765265e-01 8.58902e-12 4.83711e-10 2 -8.916858592463055e-01 -8.916858592883095e-01 4.20040e-11 2.79500e-09 * 3 8.543515103448324e-01 8.543515103276471e-01 1.71853e-11 1.56975e-09 ----------------------------------------------------------------------------------------------------- 11 Au 1 4.563826895268321e-01 4.563826895661375e-01 3.93053e-11 2.08758e-10 2 -6.664192334282265e-01 -6.664192334066258e-01 2.16007e-11 7.05802e-10 3 -1.815367185659945e+00 -1.815367185777142e+00 1.17197e-10 2.90648e-09 * ----------------------------------------------------------------------------------------------------- 12 Au 1 9.368848557074070e-01 9.368848556310519e-01 7.63550e-11 9.44782e-10 2 -5.352429421923021e-01 -5.352429421749247e-01 1.73773e-11 4.27950e-10 3 -4.789992801827408e-01 -4.789992801624905e-01 2.02503e-11 5.56434e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.118263650586833e+00 -1.118263650518590e+00 6.82430e-11 1.80786e-10 2 -6.729009246374097e-01 -6.729009245676949e-01 6.97148e-11 1.04062e-09 3 -2.479611859767730e+00 -2.479611859848573e+00 8.08438e-11 5.76396e-10 ----------------------------------------------------------------------------------------------------- 14 Au 1 -8.819054592324357e-01 -8.819054591832086e-01 4.92271e-11 2.69100e-09 * 2 -7.474863585177677e-01 -7.474863583501435e-01 1.67624e-10 9.85243e-10 3 7.694049714620190e-01 7.694049717653928e-01 3.03374e-10 2.20110e-09 ----------------------------------------------------------------------------------------------------- 15 Au 1 3.197646760596687e+00 3.197646760532752e+00 6.39346e-11 1.57273e-10 2 4.092709703856554e-01 4.092709703586190e-01 2.70364e-11 1.90676e-10 3 -1.834313286855772e-02 -1.834313279859607e-02 6.99617e-11 6.23188e-10 ----------------------------------------------------------------------------------------------------- 16 Au 1 4.794474101206813e-01 4.794474102239986e-01 1.03317e-10 3.00472e-10 2 1.701309731864227e+00 1.701309731918486e+00 5.42593e-11 2.09457e-10 3 1.089372925372439e-02 1.089372924472028e-02 9.00412e-12 4.25452e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 8.561787255047385e-01 8.561787258262297e-01 3.21491e-10 1.30293e-09 2 9.549567655696102e-01 9.549567655699595e-01 3.49276e-13 3.26633e-08 * 3 2.786881836550069e-01 2.786881836479573e-01 7.04964e-12 1.74467e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 -2.567522762377492e-01 -2.567522762714136e-01 3.36644e-11 3.31769e-11 2 3.655066936428878e-01 3.655066936182885e-01 2.45993e-11 6.54076e-10 3 4.407806817530261e-01 4.407806817099933e-01 4.30328e-11 2.03152e-09 ----------------------------------------------------------------------------------------------------- 19 Au 1 -2.311932938486316e-01 -2.311932939164600e-01 6.78284e-11 2.02991e-10 2 1.017709093237174e+00 1.017709093253587e+00 1.64126e-11 3.77929e-10 3 -6.110696432575929e-01 -6.110696432498935e-01 7.69940e-12 4.92927e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.277979735647244e+00 1.277979735662999e+00 1.57543e-11 1.05493e-10 2 -4.777250749999619e-01 -4.777250749933691e-01 6.59273e-12 4.39043e-10 3 -1.194464047619406e+00 -1.194464047681506e+00 6.20997e-11 7.64448e-10 ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.089518364765576e+00 -1.089518364614688e+00 1.50888e-10 3.02230e-10 2 1.416849974367331e-01 1.416849974953133e-01 5.85802e-11 1.93544e-09 3 1.348365966240067e+00 1.348365966006675e+00 2.33392e-10 5.10036e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 1.093846439805774e+00 1.093846439863227e+00 5.74532e-11 5.60926e-10 2 2.165887328468938e+00 2.165887328515376e+00 4.64380e-11 4.48885e-10 3 3.317009389784136e+00 3.317009389733328e+00 5.08082e-11 4.28130e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.159239796329443e+00 -1.159239796370172e+00 4.07288e-11 4.73438e-10 2 8.439689450009378e-01 8.439689450389340e-01 3.79963e-11 5.94234e-10 3 -1.038145534247275e+00 -1.038145534237394e+00 9.88121e-12 4.92647e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 2.122524927325463e-01 2.122524927188042e-01 1.37422e-11 4.04065e-10 2 -3.211615899589699e-01 -3.211615899690230e-01 1.00531e-11 2.50065e-10 3 -1.097477081176374e+00 -1.097477081294707e+00 1.18332e-10 1.43589e-09 ----------------------------------------------------------------------------------------------------- 25 Au 1 -1.285633823982941e+00 -1.285633824025065e+00 4.21243e-11 6.87108e-10 2 -2.113333725986874e-01 -2.113333726554364e-01 5.67491e-11 2.07269e-10 3 1.604148185115516e+00 1.604148185106358e+00 9.15779e-12 6.50123e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 -4.504448292578199e-01 -4.504448286616313e-01 5.96189e-10 3.55965e-07 * 2 1.886357055480154e-01 1.886357055261724e-01 2.18430e-11 1.06981e-09 3 5.574136424171618e-01 5.574136423417688e-01 7.53930e-11 8.87860e-09 * ----------------------------------------------------------------------------------------------------- 27 Au 1 9.268320903487007e-01 9.268320903278210e-01 2.08797e-11 2.90943e-10 2 -1.549906522147704e+00 -1.549906522140562e+00 7.14140e-12 4.85908e-10 3 -4.195118446751834e-01 -4.195118447350943e-01 5.99109e-11 3.40101e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 -3.972478583370725e-01 -3.972478584525217e-01 1.15449e-10 2.92012e-10 2 4.873011357493034e-01 4.873011358164470e-01 6.71436e-11 1.19247e-10 3 -7.394623660441960e-01 -7.394623660417434e-01 2.45259e-12 4.17793e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 -1.917911948987307e+00 -1.917911948960032e+00 2.72748e-11 2.99511e-10 2 -4.530230057519549e-02 -4.530230059802358e-02 2.28281e-11 3.52330e-10 3 1.290028907765827e+00 1.290028907914091e+00 1.48264e-10 1.26550e-09 ----------------------------------------------------------------------------------------------------- 30 Au 1 -5.420389370945607e-01 -5.420389371269100e-01 3.23492e-11 3.12220e-10 2 -2.880024255309911e-01 -2.880024255332114e-01 2.22022e-12 1.95936e-10 3 1.450976240722456e-01 1.450976240922340e-01 1.99883e-11 5.50759e-11 ----------------------------------------------------------------------------------------------------- 31 Au 1 2.536149196132587e-01 2.536149195660147e-01 4.72440e-11 4.13526e-10 2 -8.405499708975833e-02 -8.405499710614556e-02 1.63872e-11 5.44677e-11 3 5.915041116695674e-01 5.915041116631790e-01 6.38845e-12 2.38092e-10 ----------------------------------------------------------------------------------------------------- 32 Au 1 2.737121167886397e-01 2.737121169637992e-01 1.75160e-10 8.28619e-10 2 -5.240968373658086e-01 -5.240968372399644e-01 1.25844e-10 1.69999e-10 3 -6.039567608759061e-01 -6.039567608369850e-01 3.89211e-11 5.46312e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 2.07077e-06 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 = Pt | a0 = 3.97567443848 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.621362881506718e+00 1.621362881513494e+00 6.77636e-12 5.10811e-11 2 1.730883802189132e+00 1.730883802193914e+00 4.78262e-12 3.11531e-10 3 1.760108808678745e+00 1.760108808656595e+00 2.21501e-11 2.33231e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.363769185063586e+00 -1.363769184924212e+00 1.39375e-10 7.40485e-11 2 -1.314527831853941e+00 -1.314527831652606e+00 2.01335e-10 6.03035e-10 3 1.526375510867010e-01 1.526375510965134e-01 9.81240e-12 1.68793e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -3.580104546168722e+00 -3.580104546221586e+00 5.28639e-11 3.89407e-10 2 -2.640115865177977e+00 -2.640115865206598e+00 2.86215e-11 6.00586e-10 3 -5.786787669577238e-01 -5.786787669166708e-01 4.10530e-11 1.27858e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 2.991330455399251e-01 2.991330455506289e-01 1.07037e-11 1.99375e-10 2 -8.399870310288527e-01 -8.399870310330271e-01 4.17433e-12 1.86568e-10 3 -1.279352786540643e-01 -1.279352786416547e-01 1.24095e-11 3.46353e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 6.956952218691109e-01 6.956952218595710e-01 9.53992e-12 4.21457e-10 2 1.108055562562145e+00 1.108055562428409e+00 1.33736e-10 3.76205e-10 3 6.483443402896658e-01 6.483443403370415e-01 4.73757e-11 6.34985e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.323333185047281e+00 -1.323333185164862e+00 1.17581e-10 2.93651e-10 2 -5.560790745251218e-01 -5.560790744605444e-01 6.45775e-11 7.59598e-09 * 3 1.822213525161801e+00 1.822213525223971e+00 6.21707e-11 1.14982e-09 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.633994777773022e+00 -1.633994777796630e+00 2.36084e-11 1.37507e-09 2 1.615651009648698e+00 1.615651009634700e+00 1.39981e-11 1.68513e-09 3 -3.598051316432971e-01 -3.598051316952555e-01 5.19584e-11 2.77052e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 3.602917672889340e+00 3.602917673083317e+00 1.93977e-10 4.71789e-10 2 2.779689888305640e+00 2.779689888301436e+00 4.20330e-12 8.22907e-10 3 -8.330876001381139e-01 -8.330876001177102e-01 2.04037e-11 3.09743e-09 * ----------------------------------------------------------------------------------------------------- 9 Pt 1 4.331937505543720e-01 4.331937505770709e-01 2.26989e-11 2.55989e-10 2 -2.540120758720583e-01 -2.540120759255047e-01 5.34464e-11 1.54490e-10 3 5.183494127282947e-01 5.183494127449753e-01 1.66805e-11 5.66752e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 1.498338372255830e+00 1.498338372248489e+00 7.34102e-12 2.24580e-10 2 1.622186642654689e+00 1.622186642667442e+00 1.27536e-11 2.06249e-10 3 -2.836017434041636e+00 -2.836017434112762e+00 7.11258e-11 1.96380e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 1.537620813898892e+00 1.537620813915597e+00 1.67044e-11 1.71866e-10 2 -4.435469269361799e+00 -4.435469269368361e+00 6.56186e-12 3.87698e-10 3 1.960887649522584e+00 1.960887649627084e+00 1.04500e-10 3.19944e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -2.454519338783580e+00 -2.454519338827462e+00 4.38827e-11 1.06075e-09 2 7.623829960198724e-01 7.623829959468669e-01 7.30055e-11 4.88841e-10 3 1.152902102664199e+00 1.152902102638002e+00 2.61970e-11 2.59515e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 2.142220599619262e+00 2.142220599509366e+00 1.09897e-10 4.31955e-09 * 2 9.770759291309499e-01 9.770759291172445e-01 1.37054e-11 2.81064e-10 3 5.123448912300922e-01 5.123448912432301e-01 1.31379e-11 7.07350e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.511012811102699e+00 -1.511012811072236e+00 3.04634e-11 9.59826e-11 2 -1.353324315488331e+00 -1.353324315549506e+00 6.11751e-11 5.54068e-11 3 1.509209254004263e+00 1.509209254024502e+00 2.02389e-11 1.34991e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -1.748991059837750e-02 -1.748991081664765e-02 2.18270e-10 4.28457e-10 2 1.126714712293719e+00 1.126714712311918e+00 1.81986e-11 1.70953e-10 3 -1.706410331485537e+00 -1.706410331480440e+00 5.09770e-12 7.74833e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.340226399543484e+00 1.340226399611016e+00 6.75315e-11 6.63900e-11 2 -8.156265138322512e-01 -8.156265139537792e-01 1.21528e-10 3.06020e-10 3 -4.686040001709595e-01 -4.686040001548152e-01 1.61444e-11 9.54476e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.022629883873553e+00 2.022629883913972e+00 4.04183e-11 1.88889e-09 * 2 2.309529600347394e+00 2.309529600379268e+00 3.18749e-11 1.00135e-10 3 -6.188530860108070e-02 -6.188530851028850e-02 9.07922e-11 1.91689e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -1.889216404873770e+00 -1.889216404908652e+00 3.48821e-11 9.94368e-10 2 4.026974556996948e-01 4.026974557186108e-01 1.89160e-11 9.51189e-10 3 1.263309790238174e+00 1.263309790443952e+00 2.05778e-10 2.96061e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -8.828902275030853e-02 -8.828902282108775e-02 7.07792e-11 8.16575e-10 2 1.793586341897165e+00 1.793586341912430e+00 1.52645e-11 2.66662e-10 3 -1.865239904143403e+00 -1.865239904094455e+00 4.89480e-11 5.21162e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.503360255875454e+00 1.503360255913631e+00 3.81768e-11 3.82479e-10 2 -4.658049234229263e-01 -4.658049234094456e-01 1.34808e-11 4.31813e-10 3 -1.544867360672258e+00 -1.544867360672384e+00 1.26121e-13 1.12547e-09 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.459442275730053e-01 -1.459442275541389e-01 1.88663e-11 2.27506e-10 2 -7.618228649460749e-01 -7.618228648556579e-01 9.04170e-11 1.96228e-09 * 3 7.124529651139656e-01 7.124529652011242e-01 8.71586e-11 2.95709e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 5.785642993866810e-01 5.785642992999457e-01 8.67353e-11 1.73446e-09 2 -9.525268591435381e-01 -9.525268591846361e-01 4.10980e-11 2.46050e-10 3 6.819904508333069e-01 6.819904509484396e-01 1.15133e-10 9.01760e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.031804902714230e+00 -1.031804902709838e+00 4.39138e-12 7.93697e-10 2 1.060051717709776e+00 1.060051717743885e+00 3.41087e-11 4.03180e-10 3 -7.872631368106757e-01 -7.872631372173089e-01 4.06633e-10 5.06711e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 4.705615277372582e-01 4.705615277606608e-01 2.34027e-11 1.71804e-10 2 -6.818638179565457e-01 -6.818638179801729e-01 2.36272e-11 4.34908e-10 3 -3.784308720023393e-01 -3.784308719784155e-01 2.39239e-11 5.01618e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.271724040849860e+00 -1.271724040975289e+00 1.25428e-10 3.12012e-10 2 -1.293515577098519e-01 -1.293515578321263e-01 1.22274e-10 6.07056e-10 3 -1.096416240740058e+00 -1.096416240788612e+00 4.85532e-11 7.31965e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 9.212424938434882e-02 9.212424935983839e-02 2.45104e-11 5.58102e-11 2 8.316408950001604e-01 8.316408950193038e-01 1.91435e-11 2.58160e-10 3 2.007331717179496e+00 2.007331717107233e+00 7.22622e-11 2.14446e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 1.002202018023531e+00 1.002202018046991e+00 2.34601e-11 4.49018e-10 2 8.392994805690706e-01 8.392994805151707e-01 5.38999e-11 4.78951e-10 3 1.456790429660147e+00 1.456790429606112e+00 5.40350e-11 1.86095e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 1.408241340637707e+00 1.408241340679335e+00 4.16289e-11 2.50519e-10 2 -2.010549943753401e+00 -2.010549943802056e+00 4.86553e-11 7.82905e-10 3 -1.624255641320042e+00 -1.624255641276047e+00 4.39950e-11 2.51371e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -9.415879436023801e-01 -9.415879434814780e-01 1.20902e-10 5.18783e-10 2 1.092011302102717e+00 1.092011302016732e+00 8.59843e-11 3.60366e-10 3 7.519467664434241e-01 7.519467663100884e-01 1.33336e-10 2.07575e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -2.227689629233856e+00 -2.227689629300862e+00 6.70055e-11 3.31124e-10 2 -1.735021642277677e+00 -1.735021642283918e+00 6.24034e-12 4.39184e-10 3 4.349821365851579e-01 4.349821366160749e-01 3.09169e-11 6.02048e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -1.364993838495097e+00 -1.364993838468337e+00 2.67604e-11 3.57713e-10 2 5.914415316169993e-01 5.914415316518968e-01 3.48975e-11 6.46200e-11 3 -1.039090636923197e+00 -1.039090636842414e+00 8.07832e-11 3.27788e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 5.970814320343069e-01 5.970814320279151e-01 6.39178e-12 1.44325e-10 2 -1.696815281397473e+00 -1.696815281455998e+00 5.85252e-11 6.54158e-10 3 -2.037814147115629e+00 -2.037814147112873e+00 2.75646e-12 4.08564e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 1.24798e-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 = Au Pt | a0 = 3.8932757257 | (Configuration in file "config-AuPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 -1.693321816549272e+00 -1.693321816560302e+00 1.10292e-11 7.02198e-10 2 -2.074376578580442e+00 -2.074376578465727e+00 1.14715e-10 5.04288e-10 3 1.087828199123602e+00 1.087828199164043e+00 4.04412e-11 5.34008e-10 ----------------------------------------------------------------------------------------------------- 2 Au 1 1.924717119947803e+00 1.924717119893666e+00 5.41371e-11 1.13024e-09 2 4.016952802823595e+00 4.016952802692899e+00 1.30696e-10 5.77336e-10 3 -2.744044279119075e+00 -2.744044279047424e+00 7.16507e-11 1.69876e-09 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -3.095218930169408e+00 -3.095218930187779e+00 1.83711e-11 6.79705e-10 2 -5.154473071179262e+00 -5.154473071183142e+00 3.88045e-12 1.56568e-10 3 -2.117141502784077e+00 -2.117141502819371e+00 3.52940e-11 8.72068e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 -1.270682351657193e+00 -1.270682351685209e+00 2.80163e-11 7.32372e-10 2 -3.446768295779830e-01 -3.446768296338349e-01 5.58519e-11 8.47710e-10 3 -2.081385656065781e+00 -2.081385656037168e+00 2.86131e-11 9.77070e-10 ----------------------------------------------------------------------------------------------------- 5 Au 1 -3.348946765715670e+00 -3.348946765716975e+00 1.30562e-12 8.84520e-10 2 -2.004337271959651e+00 -2.004337271962283e+00 2.63256e-12 3.44404e-09 * 3 -6.695099203142387e+00 -6.695099203169929e+00 2.75415e-11 2.57520e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 8.091343294661176e-01 8.091343294094179e-01 5.66998e-11 1.50522e-09 2 9.872014128000176e-01 9.872014128471935e-01 4.71759e-11 8.09934e-10 3 8.823008264153053e-01 8.823008264979413e-01 8.26360e-11 1.38920e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 4.933521782334805e+00 4.933521782253812e+00 8.09930e-11 3.65105e-10 2 -3.209881311803201e+00 -3.209881311797936e+00 5.26557e-12 2.38774e-10 3 2.989422377739052e+00 2.989422377778989e+00 3.99369e-11 6.02460e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.889689455716520e+00 -1.889689455871002e+00 1.54482e-10 2.67036e-10 2 1.125598158345936e+01 1.125598158333622e+01 1.23139e-10 2.74520e-09 * 3 -9.676362661128705e+00 -9.676362661186007e+00 5.73017e-11 7.01297e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.447144821816849e+00 1.447144821729691e+00 8.71578e-11 4.31111e-10 2 3.577970385376625e-01 3.577970384828008e-01 5.48617e-11 6.44077e-10 3 1.100987622537358e+00 1.100987622523293e+00 1.40647e-11 3.13076e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -3.996075291046654e+00 -3.996075291056278e+00 9.62475e-12 7.17816e-09 * 2 1.759034960471024e+00 1.759034960443009e+00 2.80154e-11 4.32953e-10 3 -2.604748040551172e+00 -2.604748040567465e+00 1.62932e-11 3.34694e-10 ----------------------------------------------------------------------------------------------------- 11 Au 1 -2.789914425435289e+00 -2.789914425490878e+00 5.55889e-11 6.13899e-09 * 2 -2.052896351334700e+00 -2.052896351554643e+00 2.19942e-10 2.63022e-10 3 2.560763958429678e+00 2.560763958357070e+00 7.26081e-11 1.40792e-09 ----------------------------------------------------------------------------------------------------- 12 Au 1 -6.666758211192877e+00 -6.666758211174737e+00 1.81402e-11 2.43380e-10 2 9.986991115829438e-01 9.986991115957080e-01 1.27642e-11 2.12772e-10 3 -6.205838366348299e+00 -6.205838366336842e+00 1.14575e-11 1.19142e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 4.404198688143492e+00 4.404198688083603e+00 5.98890e-11 1.45572e-10 2 -2.018019884178751e+00 -2.018019884075386e+00 1.03365e-10 3.89915e-10 3 -3.958212394954955e+00 -3.958212394948894e+00 6.06137e-12 3.22723e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -8.675698087876325e-01 -8.675698088088027e-01 2.11703e-11 4.63469e-10 2 -1.278935224009799e+00 -1.278935224044505e+00 3.47053e-11 4.54478e-10 3 1.409040836670522e+00 1.409040836670558e+00 3.59712e-14 3.44035e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 6.878553195731969e-01 6.878553197120166e-01 1.38820e-10 3.07236e-09 * 2 1.222580232542267e+00 1.222580232464166e+00 7.81011e-11 1.46896e-10 3 -2.130082373432762e+00 -2.130082373462170e+00 2.94080e-11 2.81188e-10 ----------------------------------------------------------------------------------------------------- 16 Au 1 2.538117909010842e+00 2.538117909126346e+00 1.15504e-10 2.49617e-10 2 2.378789259901275e+00 2.378789259872229e+00 2.90465e-11 5.58424e-10 3 1.499097605099587e+00 1.499097605121574e+00 2.19869e-11 9.82840e-11 ----------------------------------------------------------------------------------------------------- 17 Au 1 8.266040572542302e-02 8.266040590253208e-02 1.77109e-10 1.29012e-10 2 -7.225195249817346e-01 -7.225195249857391e-01 4.00457e-12 1.38679e-10 3 6.961794738554976e-01 6.961794738874341e-01 3.19365e-11 1.04191e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -3.432689938836330e+00 -3.432689938952235e+00 1.15905e-10 4.30454e-10 2 3.206584974874702e+00 3.206584974861574e+00 1.31286e-11 1.39751e-10 3 3.474554805900576e+00 3.474554805915956e+00 1.53797e-11 4.83822e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 4.712252187864251e-01 4.712252188503155e-01 6.38904e-11 4.95310e-10 2 3.728303135271177e-01 3.728303134888445e-01 3.82732e-11 4.07987e-10 3 -1.239220651019175e+00 -1.239220650920919e+00 9.82556e-11 1.80882e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 2.564893270022340e-01 2.564893270492031e-01 4.69692e-11 7.09085e-09 * 2 -2.474668691227381e+00 -2.474668691177430e+00 4.99512e-11 2.78316e-09 * 3 1.983522741760188e+00 1.983522741680212e+00 7.99758e-11 1.40918e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -1.005430005787704e+00 -1.005430005807102e+00 1.93976e-11 2.52719e-10 2 -1.154335638259117e+01 -1.154335638258279e+01 8.37908e-12 3.29642e-10 3 9.593658178202968e+00 9.593658178165716e+00 3.72520e-11 4.41274e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 7.773473521465554e+00 7.773473521238386e+00 2.27169e-10 3.17852e-09 * 2 2.461766808185176e+00 2.461766808232642e+00 4.74660e-11 2.66617e-10 3 5.353976981285538e+00 5.353976981384323e+00 9.87859e-11 8.61205e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.341979662272295e+00 -1.341979662221200e+00 5.10954e-11 6.47253e-10 2 9.379327368496739e-01 9.379327369867037e-01 1.37030e-10 1.11383e-10 3 -1.319138933653383e+00 -1.319138933674234e+00 2.08518e-11 1.12183e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 2.088739414153980e+00 2.088739413970605e+00 1.83375e-10 3.50378e-10 2 -1.135969032707608e+00 -1.135969032631741e+00 7.58662e-11 1.62039e-10 3 2.490453057873920e+00 2.490453057896604e+00 2.26841e-11 1.79905e-09 ----------------------------------------------------------------------------------------------------- 25 Au 1 -9.581747978466065e-01 -9.581747980007045e-01 1.54098e-10 3.72446e-10 2 5.692013713822455e-01 5.692013714357156e-01 5.34701e-11 3.52177e-11 3 -3.152596550727246e+00 -3.152596550729899e+00 2.65299e-12 1.93781e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 5.592668724816341e+00 5.592668724809292e+00 7.04858e-12 6.44540e-10 2 8.670569239833108e-01 8.670569240221966e-01 3.88858e-11 1.10927e-10 3 6.225389478273406e+00 6.225389478452602e+00 1.79195e-10 2.99357e-10 ----------------------------------------------------------------------------------------------------- 27 Au 1 -2.082539353518164e-01 -2.082539352111139e-01 1.40702e-10 1.43460e-09 2 6.652855840079456e-01 6.652855839876524e-01 2.02932e-11 4.99369e-10 3 1.013971026860791e+00 1.013971026833483e+00 2.73075e-11 1.62854e-09 ----------------------------------------------------------------------------------------------------- 28 Au 1 4.008034570176766e-02 4.008034568943008e-02 1.23376e-11 2.40681e-10 2 2.630113828321043e+00 2.630113828184618e+00 1.36425e-10 2.13700e-10 3 1.575629417833041e+00 1.575629417757290e+00 7.57505e-11 3.26893e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -2.580463388487246e-01 -2.580463388484207e-01 3.03924e-13 3.17374e-11 2 -7.386525965078294e-01 -7.386525964206933e-01 8.71362e-11 4.60933e-10 3 1.760801150795548e+00 1.760801150677057e+00 1.18491e-10 5.68506e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 3.391887909161410e-01 3.391887909466090e-01 3.04680e-11 3.31640e-10 2 -3.231442099709758e-02 -3.231442086725793e-02 1.29840e-10 1.96296e-10 3 9.419386915283010e-01 9.419386914717024e-01 5.65986e-11 1.38421e-09 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -1.327822903252326e+00 -1.327822903190716e+00 6.16096e-11 3.11063e-10 2 1.056613937194912e+00 1.056613937197080e+00 2.16804e-12 2.80118e-10 3 -1.571238755655275e+00 -1.571238755522999e+00 1.32276e-10 5.95382e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 7.613589196053443e-01 7.613589195899246e-01 1.54197e-11 8.30750e-11 2 -9.593457088076642e-01 -9.593457087736958e-01 3.39684e-11 8.21176e-10 3 -1.144407061602582e+00 -1.144407061684835e+00 8.22531e-11 6.55621e-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 = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 4.01801e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.07077e-06 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 2.07077e-06 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.