!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 Supported species : Al N Ti 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 = Al | a0 = 4.046999931335449 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -6.323164066345360e-01 -6.323164066319107e-01 2.62534e-12 8.09054e-11 2 -9.461336504105773e-01 -9.461336504139138e-01 3.33655e-12 1.04911e-09 3 -1.282704257813478e+00 -1.282704257814977e+00 1.49925e-12 5.04505e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 4.487028714736436e-01 4.487028714739456e-01 3.02036e-13 9.73400e-11 2 1.026810687495791e+00 1.026810687493540e+00 2.25087e-12 2.22798e-10 3 -9.936656777646840e-01 -9.936656778094477e-01 4.47637e-11 1.26258e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 5.973852508540332e-01 5.973852508476677e-01 6.36546e-12 7.95942e-11 2 -9.735873022891604e-01 -9.735873023241538e-01 3.49935e-11 1.00784e-10 3 1.210733544030917e+00 1.210733544055509e+00 2.45926e-11 1.51267e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -7.850070689375681e-01 -7.850070689394480e-01 1.87994e-12 2.18912e-10 2 1.497379284698628e+00 1.497379284731913e+00 3.32847e-11 3.59271e-09 * 3 1.248659303125792e+00 1.248659303122329e+00 3.46301e-12 1.19178e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 3.479895796758298e-02 3.479895796684485e-02 7.38125e-13 3.16282e-11 2 -3.573224731216889e-01 -3.573224731100570e-01 1.16319e-11 1.73739e-10 3 -5.523323202834499e-01 -5.523323202814836e-01 1.96632e-12 4.85402e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 2.805339637599645e-01 2.805339637627918e-01 2.82735e-12 3.81050e-11 2 5.483951982243419e-01 5.483951982245883e-01 2.46358e-13 5.40370e-11 3 -3.282191125372518e-01 -3.282191125388745e-01 1.62276e-12 4.68486e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.186841198310375e+00 1.186841198329589e+00 1.92137e-11 5.31131e-11 2 -2.477384542793956e+00 -2.477384542800032e+00 6.07558e-12 6.82769e-11 3 -1.986624067005742e+00 -1.986624066999146e+00 6.59628e-12 6.04561e-12 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.348154844790292e+00 -2.348154844834029e+00 4.37361e-11 1.18863e-10 2 -1.385037727169412e-01 -1.385037726898871e-01 2.70540e-11 6.64459e-11 3 -1.200873568130489e+00 -1.200873568034717e+00 9.57723e-11 5.60212e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -5.059381842047090e-01 -5.059381841992588e-01 5.45020e-12 4.82058e-11 2 -8.419686840483425e-01 -8.419686840443590e-01 3.98348e-12 1.56064e-11 3 -6.974706633029284e-01 -6.974706633080122e-01 5.08382e-12 1.96504e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.872325446532548e-01 -3.872325446207904e-01 3.24644e-11 5.92404e-11 2 1.215476830859721e+00 1.215476830862646e+00 2.92499e-12 1.13665e-11 3 -1.374008836502293e+00 -1.374008836522886e+00 2.05929e-11 2.40312e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -6.471483717562309e-01 -6.471483718386506e-01 8.24197e-11 5.44310e-10 2 -1.888180119561796e+00 -1.888180119668028e+00 1.06232e-10 1.24300e-09 3 8.522998586933603e-01 8.522998588418099e-01 1.48450e-10 5.34846e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -5.953827045216273e-01 -5.953827045047948e-01 1.68325e-11 5.66844e-10 2 7.199650455999778e-01 7.199650455661363e-01 3.38415e-11 5.24333e-10 3 5.931806849105560e-01 5.931806848908409e-01 1.97151e-11 1.50012e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -7.504019847092047e-01 -7.504019847597224e-01 5.05177e-11 4.56850e-10 2 -2.046491580268807e+00 -2.046491580320718e+00 5.19105e-11 3.73633e-10 3 -3.401590813067015e+00 -3.401590813103965e+00 3.69500e-11 6.21804e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 6.425392958625831e-01 6.425392958606502e-01 1.93290e-12 1.62137e-10 2 6.546108140115759e-01 6.546108140104356e-01 1.14031e-12 3.38295e-10 3 -4.977231395482041e-01 -4.977231395414387e-01 6.76542e-12 6.07043e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.269764717746267e+00 3.269764717849906e+00 1.03639e-10 1.73711e-09 2 -3.153516908125593e-01 -3.153516907967742e-01 1.57851e-11 8.24496e-10 3 1.120393926141765e+00 1.120393926176472e+00 3.47071e-11 3.17587e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 2.346176658780423e-01 2.346176658637665e-01 1.42757e-11 3.86090e-09 * 2 3.203091006657248e+00 3.203091006668417e+00 1.11693e-11 4.18548e-10 3 1.502409263680691e+00 1.502409263690407e+00 9.71623e-12 4.17755e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -6.047579656591612e-01 -6.047579656674301e-01 8.26894e-12 1.30133e-10 2 -3.959412202453179e-01 -3.959412202228435e-01 2.24744e-11 1.13789e-09 3 -5.001655373784641e-01 -5.001655373832350e-01 4.77085e-12 7.27559e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 5.283480609937780e-01 5.283480609905887e-01 3.18923e-12 1.42926e-09 2 9.971428342791748e-01 9.971428342765515e-01 2.62335e-12 1.87511e-10 3 -3.086553704015688e-01 -3.086553704011969e-01 3.71869e-13 1.13375e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 7.008220054025766e-01 7.008220053891786e-01 1.33979e-11 9.75153e-12 2 -3.835526890987809e-01 -3.835526890961140e-01 2.66692e-12 9.40608e-11 3 6.295413737278366e-01 6.295413737271376e-01 6.98996e-13 9.48780e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 -2.287155548121916e-02 -2.287155548392327e-02 2.70411e-12 1.59954e-11 2 6.740371927300381e-01 6.740371927181532e-01 1.18849e-11 9.99752e-10 3 1.123602089134855e-01 1.123602089079754e-01 5.51011e-12 1.54974e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.642339221788508e+00 -1.642339221769401e+00 1.91069e-11 5.34028e-11 2 -1.201279283550067e+00 -1.201279283552047e+00 1.97975e-12 5.52609e-11 3 8.111927647941450e-01 8.111927647538919e-01 4.02531e-11 1.23610e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.139286894915962e+00 2.139286894904306e+00 1.16556e-11 7.30108e-10 2 2.045107345915256e+00 2.045107345904653e+00 1.06031e-11 1.90996e-10 3 2.225435710735608e+00 2.225435710795638e+00 6.00306e-11 5.07296e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.907429821810598e-02 2.907429823055097e-02 1.24450e-11 7.55667e-11 2 1.611910061246122e-01 1.611910061380814e-01 1.34692e-11 1.06645e-10 3 1.868647073138666e-01 1.868647073141034e-01 2.36755e-13 2.16496e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.226654988560134e-01 -2.226654988560859e-01 7.24976e-14 4.17237e-10 2 -1.535386648620340e-01 -1.535386648518290e-01 1.02050e-11 1.24674e-09 3 4.062491732309389e-01 4.062491732275316e-01 3.40727e-12 1.10479e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -9.165902247736046e-01 -9.165902247985561e-01 2.49515e-11 7.43549e-11 2 -8.229554091350256e-01 -8.229554092016272e-01 6.66016e-11 1.43251e-10 3 -4.805031858281605e-01 -4.805031858011420e-01 2.70185e-11 9.56913e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.545559488606592e-01 -6.545559489438374e-01 8.31782e-11 4.11008e-11 2 1.840113156163355e+00 1.840113156171891e+00 8.53673e-12 1.13391e-10 3 -1.423019163396398e+00 -1.423019163397889e+00 1.49081e-12 5.83619e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.018670363086825e-01 9.018670363077422e-01 9.40248e-13 3.47811e-10 2 -2.988671098057706e+00 -2.988671097998659e+00 5.90470e-11 2.14774e-09 * 3 1.367069362004221e+00 1.367069361998565e+00 5.65636e-12 1.26995e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.726643981502135e+00 -1.726643981494447e+00 7.68763e-12 3.58669e-11 2 1.480068982469653e+00 1.480068982493236e+00 2.35827e-11 1.31929e-10 3 4.205374720709208e-01 4.205374720788024e-01 7.88158e-12 5.21652e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -7.259663599655665e-01 -7.259663600205066e-01 5.49402e-11 4.58845e-10 2 -1.157539462385852e+00 -1.157539462494318e+00 1.08466e-10 1.59139e-10 3 6.041115829584119e-01 6.041115829477203e-01 1.06917e-11 6.05188e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 6.556465821440669e-01 6.556465821477648e-01 3.69793e-12 7.48099e-11 2 7.933887708162460e-01 7.933887707850389e-01 3.12071e-11 6.02987e-09 * 3 -7.503942249227925e-01 -7.503942249177332e-01 5.05929e-12 3.36637e-09 * ----------------------------------------------------------------------------------------------------- 31 Al 1 7.962809564802342e-01 7.962809564664634e-01 1.37709e-11 1.66052e-10 2 -1.071761133811313e+00 -1.071761133809564e+00 1.74860e-12 3.44457e-09 * 3 1.112860162340978e+00 1.112860162332054e+00 8.92419e-12 1.26768e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 7.214631107783931e-01 7.214631107596572e-01 1.87359e-11 1.51047e-10 2 1.303384621124307e+00 1.303384621172496e+00 4.81886e-11 1.71317e-10 3 1.374050839209427e+00 1.374050839230314e+00 2.08864e-11 9.43009e-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 = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 4.28041e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = N | a0 = 8.375 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -3.166586750843622e-01 -3.166586750838352e-01 5.27023e-13 4.89407e-11 2 -2.370384763542509e-01 -2.370384763888692e-01 3.46183e-11 3.06359e-11 3 -3.701381221225067e-01 -3.701381221107526e-01 1.17542e-11 5.60428e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 9.528153487964719e-02 9.528153490324662e-02 2.35994e-11 2.47675e-10 2 -6.073484969751343e-01 -6.073484969701732e-01 4.96103e-12 1.51568e-10 3 -3.653866519743109e+00 -3.653866519751845e+00 8.73612e-12 1.44249e-11 ----------------------------------------------------------------------------------------------------- 3 N 1 -4.359181239212147e-01 -4.359181239178667e-01 3.34799e-12 1.19730e-10 2 -3.453516211314721e+00 -3.453516211317758e+00 3.03668e-12 7.99543e-11 3 -6.671680412059529e-01 -6.671680412017410e-01 4.21185e-12 2.37359e-10 ----------------------------------------------------------------------------------------------------- 4 N 1 -3.484471669698108e+00 -3.484471669696892e+00 1.21547e-12 7.84803e-11 2 4.197991375641362e-01 4.197991375705738e-01 6.43757e-12 2.98947e-10 3 -5.036027586162263e-01 -5.036027586155802e-01 6.46039e-13 4.16360e-11 ----------------------------------------------------------------------------------------------------- 5 N 1 -1.174242064666102e+00 -1.174242064662746e+00 3.35598e-12 1.87357e-10 2 -1.461771056957831e+00 -1.461771056946833e+00 1.09983e-11 6.04203e-11 3 -1.463710523620761e+00 -1.463710523617456e+00 3.30491e-12 7.33666e-11 ----------------------------------------------------------------------------------------------------- 6 N 1 1.691348796453764e+00 1.691348796434604e+00 1.91607e-11 9.62643e-11 2 -9.278622965544507e-01 -9.278622965729655e-01 1.85147e-11 2.47865e-09 * 3 -2.357956239303521e+00 -2.357956239307047e+00 3.52607e-12 1.78310e-10 ----------------------------------------------------------------------------------------------------- 7 N 1 1.571160261711311e-01 1.571160261696573e-01 1.47377e-12 1.84622e-11 2 3.336484780016225e-01 3.336484779933041e-01 8.31840e-12 1.20757e-11 3 -2.251585647976472e+00 -2.251585647981218e+00 4.74598e-12 5.23652e-10 ----------------------------------------------------------------------------------------------------- 8 N 1 2.146033902153910e+00 2.146033902155736e+00 1.82565e-12 1.81467e-10 2 -4.229862370008630e+00 -4.229862370032089e+00 2.34595e-11 6.76339e-11 3 2.544176697052265e+00 2.544176697031495e+00 2.07696e-11 1.70307e-09 * ----------------------------------------------------------------------------------------------------- 9 N 1 -7.826309841950435e-01 -7.826309841918038e-01 3.23974e-12 1.11579e-10 2 -8.886489531604430e-01 -8.886489531462993e-01 1.41437e-11 1.37805e-11 3 -1.312240535147280e+00 -1.312240535149656e+00 2.37632e-12 2.39476e-10 ----------------------------------------------------------------------------------------------------- 10 N 1 -2.105837113307273e+00 -2.105837113301317e+00 5.95568e-12 1.74383e-10 2 1.097966853760812e+00 1.097966853773877e+00 1.30647e-11 9.44400e-12 3 -8.309702871670721e-01 -8.309702871664546e-01 6.17506e-13 2.88785e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 6.929439791936698e-01 6.929439791484326e-01 4.52371e-11 2.17292e-10 2 1.905426168838365e+00 1.905426168848177e+00 9.81193e-12 2.49326e-10 3 4.227280299908924e-01 4.227280300103655e-01 1.94730e-11 5.15768e-10 ----------------------------------------------------------------------------------------------------- 12 N 1 -9.223026710236484e-01 -9.223026710245705e-01 9.22151e-13 1.21549e-10 2 1.701213011861930e+00 1.701213011857609e+00 4.32188e-12 5.27764e-11 3 -7.481295469080476e-01 -7.481295469136411e-01 5.59353e-12 2.96375e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 3.891098823665573e+00 3.891098823663891e+00 1.68177e-12 2.87982e-09 * 2 -1.956796709501352e+00 -1.956796709457998e+00 4.33535e-11 2.54197e-11 3 -5.407835293114123e-01 -5.407835293545139e-01 4.31016e-11 4.83388e-11 ----------------------------------------------------------------------------------------------------- 14 N 1 1.857474791638449e+00 1.857474791643236e+00 4.78684e-12 2.67592e-10 2 9.563977281260791e-01 9.563977281361767e-01 1.00976e-11 1.20208e-10 3 -1.093182096271119e+00 -1.093182096303045e+00 3.19256e-11 1.37261e-10 ----------------------------------------------------------------------------------------------------- 15 N 1 -6.499714164879764e-01 -6.499714164880114e-01 3.49720e-14 9.78669e-11 2 3.068697905840346e+00 3.068697905826492e+00 1.38543e-11 1.06861e-10 3 -4.003070213475799e+00 -4.003070213482465e+00 6.66578e-12 1.25972e-10 ----------------------------------------------------------------------------------------------------- 16 N 1 1.763210507670642e+00 1.763210507644450e+00 2.61915e-11 9.60170e-11 2 -1.785422732947016e+00 -1.785422732946233e+00 7.82929e-13 1.92597e-10 3 3.664530662256923e-01 3.664530662241064e-01 1.58595e-12 2.18187e-09 * ----------------------------------------------------------------------------------------------------- 17 N 1 -1.165393474120785e+00 -1.165393474115668e+00 5.11613e-12 9.86196e-10 * 2 -2.367872106737694e+00 -2.367872106748508e+00 1.08136e-11 2.04614e-11 3 3.069995599663936e-02 3.069995596376920e-02 3.28702e-11 6.91896e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 1.421704362476141e+00 1.421704362455430e+00 2.07119e-11 1.24863e-10 2 4.141721878980418e+00 4.141721878979937e+00 4.80505e-13 2.13610e-10 3 9.857112772443464e-01 9.857112772401672e-01 4.17921e-12 7.18529e-11 ----------------------------------------------------------------------------------------------------- 19 N 1 2.080881777429187e+00 2.080881777406199e+00 2.29878e-11 2.36599e-10 2 -8.728404326462227e-01 -8.728404326491119e-01 2.88924e-12 2.21115e-10 3 3.591485435883078e-01 3.591485435757477e-01 1.25601e-11 8.37821e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 -1.565771938341075e+00 -1.565771938341015e+00 6.01741e-14 2.25846e-11 2 2.138051372416513e+00 2.138051372404935e+00 1.15778e-11 9.04623e-11 3 1.822172254568473e+00 1.822172254585445e+00 1.69720e-11 1.70071e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 -5.297944328479112e-01 -5.297944328483178e-01 4.06675e-13 6.62751e-11 2 -2.318938342764814e+00 -2.318938342744993e+00 1.98210e-11 9.49183e-11 3 -5.757394485296030e-02 -5.757394483912590e-02 1.38344e-11 1.42929e-10 ----------------------------------------------------------------------------------------------------- 22 N 1 8.445053993058727e-01 8.445053993175528e-01 1.16801e-11 4.47854e-11 2 5.884011031614362e-01 5.884011031563057e-01 5.13056e-12 3.20936e-10 3 1.334686589248170e+00 1.334686589248451e+00 2.80886e-13 1.16867e-10 ----------------------------------------------------------------------------------------------------- 23 N 1 1.278404331024074e+00 1.278404331022849e+00 1.22569e-12 1.01377e-11 2 -1.158965711550938e+00 -1.158965711545823e+00 5.11480e-12 6.11019e-10 3 5.677033508387935e-01 5.677033508454538e-01 6.66023e-12 4.46906e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.801778513364898e+00 -1.801778513374169e+00 9.27036e-12 4.13458e-11 2 -9.009005912659305e-01 -9.009005912301066e-01 3.58239e-11 9.44547e-11 3 8.438150669566246e-01 8.438150669595321e-01 2.90756e-12 6.17280e-11 ----------------------------------------------------------------------------------------------------- 25 N 1 -1.944329984103608e+00 -1.944329984082399e+00 2.12088e-11 2.66230e-10 2 -9.384087274863216e-01 -9.384087274699910e-01 1.63306e-11 1.69528e-10 3 1.807154585923636e+00 1.807154585914537e+00 9.09917e-12 1.18843e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 5.328702066610178e-01 5.328702066578663e-01 3.15148e-12 1.55811e-10 2 1.284913214301765e+00 1.284913214317290e+00 1.55254e-11 1.88917e-10 3 2.236870832991829e+00 2.236870833005832e+00 1.40035e-11 1.16563e-09 * ----------------------------------------------------------------------------------------------------- 27 N 1 -1.213018121181393e+00 -1.213018121185652e+00 4.25948e-12 6.91200e-11 2 -2.835526243552150e+00 -2.835526243559042e+00 6.89226e-12 2.41614e-10 3 2.195159163308514e+00 2.195159163308434e+00 7.94920e-14 7.33021e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 -1.711237068559393e+00 -1.711237068539869e+00 1.95246e-11 6.53632e-10 2 1.292514238228199e+00 1.292514238243332e+00 1.51328e-11 1.95423e-10 3 4.110110807133613e-01 4.110110807078565e-01 5.50487e-12 2.11734e-10 ----------------------------------------------------------------------------------------------------- 29 N 1 -1.560280742081988e-01 -1.560280741475915e-01 6.06073e-11 5.47110e-11 2 3.765562138750567e+00 3.765562138843680e+00 9.31126e-11 3.39198e-10 3 1.268609119071977e+00 1.268609119047989e+00 2.39881e-11 4.26784e-10 ----------------------------------------------------------------------------------------------------- 30 N 1 1.185321094134852e+00 1.185321094136268e+00 1.41642e-12 1.39849e-09 * 2 2.699524429453324e+00 2.699524429450726e+00 2.59837e-12 1.78199e-10 3 7.149603836910947e-01 7.149603836943624e-01 3.26772e-12 3.05284e-10 ----------------------------------------------------------------------------------------------------- 31 N 1 1.041428305840222e+00 1.041428305850647e+00 1.04259e-11 1.06226e-10 2 -1.862925982286805e+00 -1.862925982285790e+00 1.01474e-12 1.46601e-11 3 8.576486505107535e-01 8.576486505142891e-01 3.53562e-12 3.99248e-11 ----------------------------------------------------------------------------------------------------- 32 N 1 -7.202395135871646e-01 -7.202395135825858e-01 4.57889e-12 1.84892e-10 2 3.410807782779190e+00 3.410807782755166e+00 2.40239e-11 9.41989e-11 3 1.085269357800873e+00 1.085269357806621e+00 5.74829e-12 9.16522e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 1.07069e-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 = Ti | a0 = 4.1226959228515625 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 2.117822575245122e-01 2.117822575359583e-01 1.14461e-11 4.76653e-11 2 8.980091328883877e-02 8.980091327128271e-02 1.75561e-11 1.38862e-10 3 2.880259119301674e-01 2.880259119242392e-01 5.92820e-12 6.17618e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 9.688690884927834e-02 9.688690886918677e-02 1.99084e-11 4.59801e-10 2 -4.172071937359457e-01 -4.172071937998998e-01 6.39542e-11 5.33114e-11 3 -1.149668474750477e+00 -1.149668474700009e+00 5.04681e-11 2.70378e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 1.426718508535110e+00 1.426718508471919e+00 6.31915e-11 2.80102e-10 2 -5.346265035870249e-01 -5.346265036122774e-01 2.52525e-11 9.11405e-11 3 -1.445107153234924e+00 -1.445107153222069e+00 1.28553e-11 1.66169e-08 * ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.014172977822736e+00 -1.014172978012187e+00 1.89452e-10 4.91902e-10 2 -1.540530056818013e+00 -1.540530056778021e+00 3.99925e-11 5.36189e-10 3 2.067968287153183e+00 2.067968287181468e+00 2.82849e-11 1.33634e-09 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -9.205976956293686e-01 -9.205976956493795e-01 2.00110e-11 7.18821e-10 2 -4.228524507381971e-01 -4.228524507206599e-01 1.75372e-11 3.58050e-10 3 2.894796844064029e-01 2.894796844046635e-01 1.73933e-12 1.97411e-10 ----------------------------------------------------------------------------------------------------- 6 Ti 1 9.715960846370638e-01 9.715960846385696e-01 1.50580e-12 7.29508e-11 2 6.008493099800564e-01 6.008493099913760e-01 1.13196e-11 7.86531e-11 3 -4.768627367273908e-01 -4.768627367176174e-01 9.77340e-12 1.01399e-10 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -7.272129196399779e-01 -7.272129196294597e-01 1.05183e-11 7.03917e-11 2 4.962314094971536e-01 4.962314094732175e-01 2.39360e-11 3.24393e-09 * 3 2.415604000914928e-01 2.415604000945469e-01 3.05408e-12 2.59630e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 4.112397640818224e-01 4.112397640904058e-01 8.58341e-12 3.32780e-10 2 -3.394657184030463e-01 -3.394657184383554e-01 3.53091e-11 5.14290e-11 3 1.313490498981574e+00 1.313490498943942e+00 3.76321e-11 4.81626e-11 ----------------------------------------------------------------------------------------------------- 9 Ti 1 5.988859342153244e-01 5.988859342141886e-01 1.13587e-12 1.32370e-10 2 1.501860967676472e+00 1.501860967663291e+00 1.31806e-11 1.94231e-09 3 -6.236041037752093e-01 -6.236041037760236e-01 8.14349e-13 1.68858e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -3.360348246490922e-01 -3.360348246564879e-01 7.39575e-12 2.74780e-09 * 2 -6.390707376766706e-01 -6.390707376862346e-01 9.56402e-12 7.72216e-11 3 9.801865077957385e-01 9.801865077843614e-01 1.13770e-11 2.04795e-09 ----------------------------------------------------------------------------------------------------- 11 Ti 1 2.481450324257977e-01 2.481450324363198e-01 1.05220e-11 4.30503e-10 2 9.956988741329593e-01 9.956988740033403e-01 1.29619e-10 2.50644e-10 3 -2.789543135284539e+00 -2.789543135504604e+00 2.20065e-10 1.43337e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 1.159534502728618e-02 1.159534496800808e-02 5.92781e-11 2.87191e-11 2 2.061198787045920e-02 2.061198786049446e-02 9.96474e-12 2.50588e-10 3 -4.834289209600511e-01 -4.834289209700024e-01 9.95132e-12 3.46072e-09 * ----------------------------------------------------------------------------------------------------- 13 Ti 1 -1.392648318133294e+00 -1.392648318146315e+00 1.30205e-11 7.61911e-10 2 -1.154467773458012e+00 -1.154467773545141e+00 8.71292e-11 1.09089e-10 3 -1.773685104756442e+00 -1.773685104777941e+00 2.14986e-11 1.36839e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 4.734816234512784e-01 4.734816234436636e-01 7.61480e-12 3.25745e-10 2 1.625030030520083e-01 1.625030030593270e-01 7.31865e-12 3.07173e-10 3 2.876204047989955e-02 2.876204047480700e-02 5.09255e-12 1.49736e-09 ----------------------------------------------------------------------------------------------------- 15 Ti 1 7.881533245246930e-01 7.881533245282121e-01 3.51907e-12 2.78846e-09 * 2 6.958663528651057e-02 6.958663533798655e-02 5.14760e-11 1.85732e-10 3 6.793476061214440e-01 6.793476061076648e-01 1.37792e-11 5.92181e-09 * ----------------------------------------------------------------------------------------------------- 16 Ti 1 -5.673978888927624e-01 -5.673978888437740e-01 4.89885e-11 2.43450e-10 2 7.342532635200271e-01 7.342532635252578e-01 5.23070e-12 1.18540e-10 3 2.195502665832733e-01 2.195502665896018e-01 6.32855e-12 4.92857e-09 * ----------------------------------------------------------------------------------------------------- 17 Ti 1 -3.323517144027632e-01 -3.323517143902160e-01 1.25472e-11 9.88504e-11 2 6.104884583586564e-01 6.104884583557940e-01 2.86238e-12 5.74657e-11 3 1.000930537961544e+00 1.000930537947241e+00 1.43030e-11 7.89230e-10 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -1.175726409463515e+00 -1.175726409497478e+00 3.39622e-11 2.70762e-10 2 -3.262611534923180e+00 -3.262611535098279e+00 1.75099e-10 4.62247e-10 3 1.199861466595834e+00 1.199861466707641e+00 1.11807e-10 2.53466e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -2.309620979187055e-01 -2.309620979328895e-01 1.41839e-11 1.63117e-10 2 2.955843704583810e-01 2.955843704903923e-01 3.20112e-11 2.44654e-09 3 -3.655185696194218e-01 -3.655185696260360e-01 6.61421e-12 3.18282e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -1.948233824910185e-01 -1.948233824937504e-01 2.73190e-12 3.43157e-09 * 2 -2.072747186111718e+00 -2.072747186138237e+00 2.65197e-11 3.80401e-10 3 4.407675257571971e-01 4.407675256882747e-01 6.89224e-11 3.02861e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 -6.351124108157298e-01 -6.351124108496898e-01 3.39601e-11 4.82605e-10 2 4.060196970284844e-01 4.060196970298949e-01 1.41054e-12 1.35843e-10 3 -1.796419407789656e+00 -1.796419407768479e+00 2.11768e-11 1.38147e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -4.381215655403066e-01 -4.381215655323697e-01 7.93687e-12 1.77913e-10 2 -4.880904421724991e-01 -4.880904421992394e-01 2.67403e-11 1.78003e-10 3 2.140913283166762e-01 2.140913283483062e-01 3.16300e-11 1.58804e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 4.024845440528320e-01 4.024845440416652e-01 1.11667e-11 7.49065e-11 2 2.526630257883578e-01 2.526630257914355e-01 3.07765e-12 8.96586e-11 3 9.230780125171550e-01 9.230780125334432e-01 1.62882e-11 5.29700e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -8.972444191845929e-01 -8.972444192214523e-01 3.68594e-11 1.24860e-09 2 -2.036817711562400e+00 -2.036817711547152e+00 1.52478e-11 1.67157e-10 3 8.396634029300061e-01 8.396634030294677e-01 9.94617e-11 1.75385e-08 * ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.259113411394510e+00 -1.259113411495930e+00 1.01420e-10 7.54551e-10 2 1.548047587574755e+00 1.548047587541798e+00 3.29565e-11 9.76157e-11 3 -2.207296142224893e+00 -2.207296142244294e+00 1.94014e-11 7.08384e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -1.324007232630065e+00 -1.324007232590272e+00 3.97937e-11 5.35159e-10 2 1.981122662017575e+00 1.981122662060954e+00 4.33791e-11 2.26517e-10 3 5.666601456541955e-01 5.666601456262842e-01 2.79113e-11 1.35756e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 1.672900033493112e+00 1.672900033514051e+00 2.09390e-11 1.37303e-10 2 1.182436141815449e-01 1.182436142109090e-01 2.93640e-11 7.79697e-11 3 1.964973373003561e+00 1.964973373031773e+00 2.82123e-11 2.50905e-09 ----------------------------------------------------------------------------------------------------- 28 Ti 1 3.982489464859280e-01 3.982489465280207e-01 4.20927e-11 4.05109e-11 2 5.789591284952993e-01 5.789591285110440e-01 1.57447e-11 3.00904e-10 3 -3.651777742325963e-01 -3.651777742321684e-01 4.27991e-13 1.57463e-09 ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.568458787494552e+00 1.568458787572726e+00 7.81735e-11 2.20256e-10 2 1.274125236575398e-01 1.274125237277696e-01 7.02298e-11 2.68203e-10 3 -1.963560402982743e+00 -1.963560402920961e+00 6.17819e-11 9.28845e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 3.406349808068444e-02 3.406349808039399e-02 2.90441e-13 6.98805e-11 2 5.573368602072108e-01 5.573368602977004e-01 9.04895e-11 1.55564e-08 * 3 6.090924297228824e-01 6.090924296884537e-01 3.44287e-11 1.70878e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 1.789195930270213e+00 1.789195930209324e+00 6.08891e-11 1.03730e-08 * 2 1.168946531516669e+00 1.168946531521130e+00 4.46132e-12 3.06140e-11 3 9.124399348570733e-01 9.124399348955312e-01 3.84579e-11 1.46951e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 3.416907454589499e-01 3.416907455996608e-01 1.40711e-10 3.16308e-10 2 5.922664855977493e-01 5.922664856226351e-01 2.48858e-11 5.65525e-10 3 6.599425654790443e-01 6.599425657321975e-01 2.53153e-10 9.91063e-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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 5.11223e-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 = Al N Ti | a0 = 3.7709789691894335 | (Configuration in file "config-AlNTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.547709361005729e+00 2.547709360998181e+00 7.54818e-12 1.65692e-10 2 1.413683851569088e+00 1.413683851558860e+00 1.02283e-11 1.64097e-10 3 1.534985661516974e+00 1.534985661491113e+00 2.58615e-11 1.06654e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 -1.696698911232572e+00 -1.696698911230250e+00 2.32170e-12 1.97282e-09 * 2 -3.290930039409400e-02 -3.290930040692638e-02 1.28324e-11 2.06852e-10 3 -2.224240016402270e+00 -2.224240016393964e+00 8.30580e-12 1.52520e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -3.994828578652986e+00 -3.994828578639409e+00 1.35763e-11 2.38565e-11 2 -2.262055474184984e+00 -2.262055474151776e+00 3.32077e-11 3.49480e-11 3 -5.599735858377873e+00 -5.599735858334634e+00 4.32383e-11 1.71155e-09 ----------------------------------------------------------------------------------------------------- 4 Ti 1 4.036231672845166e+00 4.036231672824240e+00 2.09264e-11 8.92989e-10 2 -4.103149097973038e+00 -4.103149097980387e+00 7.34879e-12 1.81349e-09 * 3 1.306483469033684e+00 1.306483469061057e+00 2.73730e-11 1.79250e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.123696930441707e+00 -1.123696930443955e+00 2.24798e-12 2.41951e-10 2 3.598674170751533e+00 3.598674170772385e+00 2.08527e-11 2.91754e-09 * 3 2.415987082322454e+00 2.415987082354589e+00 3.21352e-11 1.82982e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 1.468821925454153e+00 1.468821925371901e+00 8.22513e-11 5.15749e-10 2 -8.528305060436460e-01 -8.528305060458647e-01 2.21878e-12 6.74383e-10 3 -1.501224097554193e+00 -1.501224097564773e+00 1.05804e-11 4.64723e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -1.969014442243523e+00 -1.969014442277611e+00 3.40874e-11 1.31710e-10 2 1.400938742272722e+00 1.400938742263759e+00 8.96372e-12 5.33489e-11 3 1.012363553696203e-01 1.012363553738152e-01 4.19491e-12 1.22721e-10 ----------------------------------------------------------------------------------------------------- 8 N 1 3.977407501867610e+00 3.977407501859076e+00 8.53406e-12 1.23784e-09 2 5.973834226615413e-01 5.973834226497370e-01 1.18043e-11 6.21719e-11 3 -1.408488637648571e+00 -1.408488637692029e+00 4.34581e-11 5.04043e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 2.723366659745177e+00 2.723366659758634e+00 1.34577e-11 3.29061e-11 2 -1.691154877344087e+00 -1.691154877338003e+00 6.08402e-12 1.61186e-10 3 -1.643049849593006e+00 -1.643049849607888e+00 1.48817e-11 8.23950e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -5.941660587681574e+00 -5.941660587676066e+00 5.50848e-12 2.39141e-09 * 2 4.295505660608386e+00 4.295505660640591e+00 3.22053e-11 2.69240e-10 3 9.626476872305615e-01 9.626476872114924e-01 1.90691e-11 1.05774e-09 ----------------------------------------------------------------------------------------------------- 11 N 1 -3.915829802632838e-01 -3.915829803075711e-01 4.42873e-11 2.37648e-10 2 3.955643212201868e+00 3.955643212175603e+00 2.62652e-11 1.42881e-10 3 5.771145063229371e-01 5.771145063648586e-01 4.19215e-11 6.10980e-09 * ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.436645877123976e+00 -1.436645877080505e+00 4.34706e-11 1.54033e-10 2 2.917067382773722e+00 2.917067382762593e+00 1.11293e-11 2.77375e-10 3 1.040924401661267e+00 1.040924401612146e+00 4.91214e-11 3.95172e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 5.855177733949389e+00 5.855177733935543e+00 1.38458e-11 6.11664e-10 2 -7.422792946318863e+00 -7.422792946231348e+00 8.75149e-11 5.01053e-10 3 1.325388936766914e+00 1.325388936757767e+00 9.14624e-12 2.32143e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 -1.177662620652568e+00 -1.177662620642948e+00 9.61964e-12 8.94562e-11 2 -1.215168552999193e+00 -1.215168553008062e+00 8.86913e-12 7.54887e-11 3 9.079320686837027e-01 9.079320686706179e-01 1.30848e-11 3.29422e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.124798544657309e+00 1.124798544725019e+00 6.77103e-11 4.62535e-10 2 -2.551584346183989e+00 -2.551584346221107e+00 3.71174e-11 1.51007e-10 3 -3.567395287732593e+00 -3.567395287773003e+00 4.04099e-11 1.84810e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -3.802984657152572e+00 -3.802984657058878e+00 9.36939e-11 6.48058e-10 2 1.389206411152968e+00 1.389206411137864e+00 1.51044e-11 2.63734e-10 3 -2.127777475533017e+00 -2.127777475552787e+00 1.97691e-11 6.04505e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -3.626222420807792e+00 -3.626222420816382e+00 8.59091e-12 1.41087e-09 2 1.099036198965349e+00 1.099036198906439e+00 5.89098e-11 1.31181e-09 3 2.339055059438145e+00 2.339055059578215e+00 1.40071e-10 1.00647e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.786226432794596e+00 -1.786226432771908e+00 2.26874e-11 2.81627e-10 2 5.449028303643522e-01 5.449028303210636e-01 4.32886e-11 7.97811e-11 3 5.546421003633650e+00 5.546421003606754e+00 2.68958e-11 9.10791e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.632640646333221e+00 1.632640646331869e+00 1.35159e-12 1.12626e-10 2 -5.614770625093559e-01 -5.614770625180280e-01 8.67206e-12 1.03892e-09 3 -4.674084955936284e+00 -4.674084955915165e+00 2.11182e-11 3.98953e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -3.324850990782225e-01 -3.324850990956628e-01 1.74403e-11 8.09738e-11 2 -3.362700022045303e+00 -3.362700022155853e+00 1.10550e-10 3.15151e-10 3 -6.344468986759461e-01 -6.344468987307477e-01 5.48016e-11 6.56521e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 3.857005413358457e+00 3.857005413335554e+00 2.29030e-11 1.93257e-10 2 -3.085255871731920e+00 -3.085255871721905e+00 1.00147e-11 1.68680e-09 3 6.315163684412767e+00 6.315163684394361e+00 1.84057e-11 1.16767e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.221636988206647e+00 1.221636988225991e+00 1.93441e-11 3.89583e-10 2 7.179581480882051e-01 7.179581480068723e-01 8.13328e-11 1.65438e-10 3 -1.040859004917092e+00 -1.040859004939408e+00 2.23157e-11 4.11496e-09 * ----------------------------------------------------------------------------------------------------- 23 Al 1 1.916189839458098e-01 1.916189839371724e-01 8.63740e-12 1.66767e-10 2 -3.427851490418835e+00 -3.427851490414339e+00 4.49596e-12 1.40418e-10 3 -2.997938274155796e+00 -2.997938274174626e+00 1.88294e-11 1.07728e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -2.558050055704275e+00 -2.558050055635408e+00 6.88671e-11 3.32370e-10 2 7.461519388681942e+00 7.461519388681298e+00 6.43929e-13 3.96690e-10 3 2.656323014818839e+00 2.656323014834423e+00 1.55849e-11 4.22626e-11 ----------------------------------------------------------------------------------------------------- 25 Ti 1 8.014586682380127e-01 8.014586682083119e-01 2.97008e-11 4.37974e-11 2 2.733947349105567e+00 2.733947349126697e+00 2.11302e-11 7.21872e-10 3 -2.391558114541899e+00 -2.391558114642588e+00 1.00689e-10 9.98544e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -3.620938645201751e+00 -3.620938645205472e+00 3.72147e-12 1.09194e-08 * 2 4.853683729246228e+00 4.853683729169944e+00 7.62839e-11 1.42105e-10 3 -1.121962465311198e+00 -1.121962465351435e+00 4.02367e-11 2.44357e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 -1.612626116359746e+00 -1.612626116367303e+00 7.55707e-12 6.21511e-09 * 2 -1.509698706908839e+00 -1.509698706934097e+00 2.52580e-11 1.66223e-10 3 4.313754700814346e+00 4.313754700830603e+00 1.62563e-11 3.26997e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 1.911797544118985e+00 1.911797544119364e+00 3.79696e-13 8.00877e-11 2 -1.767281927067266e+00 -1.767281927060222e+00 7.04414e-12 4.85025e-11 3 -1.643079891297625e+00 -1.643079891289224e+00 8.40061e-12 8.50122e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.392348641107720e-02 -6.392348640158871e-02 9.48849e-12 7.18423e-11 2 -4.955231542189376e+00 -4.955231542244940e+00 5.55644e-11 5.23444e-10 3 -3.667184464620387e+00 -3.667184464623373e+00 2.98650e-12 4.75128e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 2.090017993476451e+00 2.090017993359767e+00 1.16684e-10 1.96552e-10 2 -1.199057271700363e-01 -1.199057271668909e-01 3.14548e-12 2.06083e-10 3 5.083187879527773e+00 5.083187879530754e+00 2.98073e-12 1.65644e-10 ----------------------------------------------------------------------------------------------------- 31 N 1 -1.699978318466113e+00 -1.699978318479785e+00 1.36713e-11 1.20761e-10 2 1.362789846511482e-01 1.362789846592569e-01 8.10868e-12 4.48071e-11 3 -2.049322287512401e+00 -2.049322287469738e+00 4.26623e-11 1.83551e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 3.395536523066220e+00 3.395536523092649e+00 2.64295e-11 2.59537e-10 2 1.805617968388210e+00 1.805617968400668e+00 1.24580e-11 1.93336e-10 3 1.865742068256520e+00 1.865742068221240e+00 3.52804e-11 5.76375e-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 = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 3.89932e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.11223e-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: A Comment: The letter grade A was assigned because the normalized error in the computation was 5.11223e-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.