!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 Supported species : Cr Fe 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 = Cr | a0 = 3.7600011825561523 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 2.930324645645106e-01 2.930324644530027e-01 1.11508e-10 9.06358e-10 2 -2.104477448630817e-01 -2.104477454171578e-01 5.54076e-10 4.59294e-09 3 -3.712209037671167e-01 -3.712209035302035e-01 2.36913e-10 4.96533e-09 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -3.891112046805065e+00 -3.891112047336660e+00 5.31595e-10 4.10013e-09 2 5.075291517498176e+00 5.075291518195234e+00 6.97058e-10 7.62363e-10 3 1.404075798628851e+00 1.404075798980710e+00 3.51859e-10 6.94718e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 9.218793914532202e-01 9.218793914855896e-01 3.23694e-11 4.44676e-09 2 9.804215217440457e-01 9.804215216919125e-01 5.21332e-11 2.72015e-10 3 4.473727052732256e-01 4.473727066317067e-01 1.35848e-09 7.66020e-09 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.379034535635844e+00 1.379034535821056e+00 1.85212e-10 1.21240e-09 2 -2.827110856684195e-02 -2.827110872625156e-02 1.59410e-10 4.17431e-09 3 8.501894496255887e-01 8.501894498093149e-01 1.83726e-10 1.08079e-09 ----------------------------------------------------------------------------------------------------- 5 Cr 1 3.930581937028889e+00 3.930581936858762e+00 1.70127e-10 5.01863e-09 2 -3.518598579670047e+00 -3.518598579821917e+00 1.51871e-10 4.17468e-09 3 9.447907842044897e-01 9.447907842254789e-01 2.09892e-11 3.88689e-10 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -1.007740237090867e+00 -1.007740238716191e+00 1.62532e-09 2.43766e-09 2 1.463432066670760e+00 1.463432066503207e+00 1.67554e-10 9.42070e-10 3 1.023854702974102e+00 1.023854702131077e+00 8.43025e-10 7.66007e-10 ----------------------------------------------------------------------------------------------------- 7 Cr 1 -2.954431575525376e-01 -2.954431575798787e-01 2.73410e-11 6.73358e-10 2 -2.913285710206819e+00 -2.913285709307587e+00 8.99232e-10 1.26273e-09 3 -3.099958250772721e+00 -3.099958250239885e+00 5.32836e-10 3.35916e-09 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.285763300694160e+00 -2.285763300123214e+00 5.70946e-10 1.96001e-09 2 -1.653830031125578e+00 -1.653830030800483e+00 3.25096e-10 1.01405e-08 3 -1.268697226772482e+00 -1.268697227083771e+00 3.11289e-10 2.68663e-09 ----------------------------------------------------------------------------------------------------- 9 Cr 1 1.015698645148838e-01 1.015698644287259e-01 8.61578e-11 8.93765e-10 2 -1.396762959258937e+00 -1.396762956588936e+00 2.67000e-09 4.11160e-09 3 -6.855956128715552e-01 -6.855956125701339e-01 3.01421e-10 1.28916e-09 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -5.462096267645714e-01 -5.462096271373430e-01 3.72772e-10 2.94535e-09 2 6.321506170031650e-01 6.321506169895855e-01 1.35795e-11 4.89388e-10 3 -1.042141529059562e+00 -1.042141529066646e+00 7.08433e-12 1.72546e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 2.777331540021578e+00 2.777331540117013e+00 9.54348e-11 4.82492e-09 2 -1.525119858746498e+00 -1.525119858966273e+00 2.19776e-10 2.10601e-09 3 -4.336194603919357e-02 -4.336194596356622e-02 7.56274e-11 4.77029e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 1.653131801333781e-01 1.653131805175856e-01 3.84207e-10 6.88874e-10 2 1.112085804850105e+00 1.112085805124000e+00 2.73895e-10 3.92621e-09 3 7.599447818989630e-01 7.599447818776239e-01 2.13390e-11 4.60493e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -2.372981010913549e+00 -2.372981010889033e+00 2.45168e-11 4.69235e-09 2 -3.093261475604856e+00 -3.093261475499053e+00 1.05803e-10 2.41858e-09 3 -2.771125982978683e+00 -2.771125983426347e+00 4.47663e-10 2.08854e-09 ----------------------------------------------------------------------------------------------------- 14 Cr 1 5.859305914051915e-01 5.859305916002351e-01 1.95044e-10 1.55976e-09 2 1.267753168018324e+00 1.267753167469096e+00 5.49227e-10 6.21515e-10 3 -2.626838525111247e-02 -2.626838524346362e-02 7.64885e-12 9.74369e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.982328300486563e+00 2.982328297932452e+00 2.55411e-09 2.78673e-09 2 -2.149319628427776e+00 -2.149319628597104e+00 1.69329e-10 4.32008e-10 3 9.693054415381477e-01 9.693054417451559e-01 2.07008e-10 3.01351e-10 ----------------------------------------------------------------------------------------------------- 16 Cr 1 6.384010062768283e-01 6.384010067387436e-01 4.61915e-10 1.86572e-09 2 1.645264600709698e+00 1.645264600119073e+00 5.90624e-10 7.24877e-10 3 9.984207078074783e-01 9.984207077155125e-01 9.19658e-11 7.20376e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -2.682314076005083e-01 -2.682314076865985e-01 8.60902e-11 6.49721e-10 2 2.100038853726931e-03 2.100038770220725e-03 8.35062e-11 3.89363e-10 3 -1.459348063676400e+00 -1.459348063710653e+00 3.42535e-11 3.37931e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -1.950458944737815e+00 -1.950458944602629e+00 1.35186e-10 1.77308e-09 2 2.281026337244173e+00 2.281026337298824e+00 5.46505e-11 1.70375e-09 3 -1.075529674055182e+00 -1.075529673832272e+00 2.22910e-10 1.23244e-09 ----------------------------------------------------------------------------------------------------- 19 Cr 1 3.706859051513719e-01 3.706859051784395e-01 2.70676e-11 2.48050e-10 2 -1.081063929636968e+00 -1.081063929719763e+00 8.27958e-11 3.37526e-09 3 7.082959415764605e-01 7.082959413589780e-01 2.17482e-10 1.25831e-09 ----------------------------------------------------------------------------------------------------- 20 Cr 1 6.602972352254350e-01 6.602972349748308e-01 2.50604e-10 1.04960e-10 2 2.279302893702874e+00 2.279302893681842e+00 2.10321e-11 2.81504e-09 3 -1.330342400785592e-01 -1.330342402743742e-01 1.95815e-10 2.23375e-09 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.736033852343360e+00 -1.736033852315917e+00 2.74438e-11 3.95012e-10 2 -1.720384928300906e-01 -1.720384927072364e-01 1.22854e-10 1.01319e-09 3 -1.629866500228011e+00 -1.629866500102862e+00 1.25149e-10 5.36005e-10 ----------------------------------------------------------------------------------------------------- 22 Cr 1 2.442882864674902e-01 2.442882866277350e-01 1.60245e-10 3.70468e-10 2 4.368110721827962e+00 4.368110722045500e+00 2.17538e-10 2.53879e-09 3 3.033432846131983e+00 3.033432846027857e+00 1.04125e-10 4.50876e-09 ----------------------------------------------------------------------------------------------------- 23 Cr 1 6.486663406932391e-01 6.486663406594936e-01 3.37456e-11 6.86329e-10 2 2.691427602409075e-01 2.691427602918616e-01 5.09541e-11 1.50423e-10 3 1.038098538613131e+00 1.038098538761794e+00 1.48662e-10 5.64753e-10 ----------------------------------------------------------------------------------------------------- 24 Cr 1 1.181295654543634e+00 1.181295654510427e+00 3.32074e-11 3.17399e-09 2 1.585142161833155e+00 1.585142161501653e+00 3.31502e-10 1.61813e-09 3 -6.760977103178307e-01 -6.760977102151504e-01 1.02680e-10 4.75223e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.187744878074240e+00 -1.187744876626064e+00 1.44818e-09 3.71219e-09 2 -1.915123402262140e+00 -1.915123402544277e+00 2.82137e-10 1.24444e-09 3 1.766669717959610e+00 1.766669717904219e+00 5.53917e-11 2.25801e-09 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -1.870903105790234e+00 -1.870903108731567e+00 2.94133e-09 1.41583e-08 2 1.427958236810863e+00 1.427958236805180e+00 5.68234e-12 3.96304e-09 3 -2.804591064292453e+00 -2.804591067092016e+00 2.79956e-09 1.53322e-08 * ----------------------------------------------------------------------------------------------------- 27 Cr 1 1.760960913292356e+00 1.760960905676028e+00 7.61633e-09 1.33448e-08 2 -4.959361800618625e+00 -4.959361802710886e+00 2.09226e-09 1.35072e-08 3 3.457112552782914e-01 3.457112553665541e-01 8.82626e-11 7.68401e-10 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -1.914191801940035e+00 -1.914191802340157e+00 4.00122e-10 9.82146e-10 2 1.922787245008027e+00 1.922787244860464e+00 1.47563e-10 8.92095e-11 3 1.554549603220576e-01 1.554549606588047e-01 3.36747e-10 2.15930e-09 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -1.158657363177648e+00 -1.158657363683817e+00 5.06169e-10 1.73956e-09 2 -2.049217261188740e+00 -2.049217261694568e+00 5.05827e-10 6.09211e-09 3 4.520817534851417e-01 4.520817528878243e-01 5.97317e-10 7.69127e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -4.770706499513230e-01 -4.770706496812777e-01 2.70045e-10 1.75077e-09 2 8.502370230620030e-01 8.502370216427597e-01 1.41924e-09 2.37571e-09 3 9.264820129928547e-01 9.264820119427979e-01 1.05006e-09 1.03492e-07 * ----------------------------------------------------------------------------------------------------- 31 Cr 1 5.860360967489112e-01 5.860360945259134e-01 2.22300e-09 7.31910e-09 2 -1.617174023589894e+00 -1.617174025619665e+00 2.02977e-09 1.19644e-08 3 1.327496611230905e-01 1.327496607821531e-01 3.40937e-10 6.26596e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 1.734908139792591e+00 1.734908141390176e+00 1.59759e-09 6.38961e-09 2 1.120669291518926e+00 1.120669284693260e+00 6.82567e-09 1.46176e-08 * 3 1.129906030727395e+00 1.129906038492882e+00 7.76549e-09 3.22371e-08 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 3.97641e-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. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.6583642959594727 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.554805780390560e-01 5.554805780030804e-01 3.59757e-11 2.90309e-11 2 4.250277538813765e-01 4.250277539083536e-01 2.69771e-11 9.69690e-11 3 6.473777059835140e-01 6.473777059883183e-01 4.80438e-12 1.95079e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.723175834397205e+00 -1.723175834407761e+00 1.05562e-11 3.74341e-11 2 1.675204011030785e+00 1.675204011094248e+00 6.34628e-11 7.16655e-10 3 1.407634761814794e-01 1.407634762179162e-01 3.64368e-11 2.12369e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 3.830842034929896e-02 3.830842018064339e-02 1.68656e-10 1.92714e-10 2 3.849539301398069e-01 3.849539302449478e-01 1.05141e-10 1.00653e-10 3 -5.396826926054584e-01 -5.396826926145272e-01 9.06875e-12 2.61209e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -4.077631687953856e-01 -4.077631687967093e-01 1.32372e-12 2.85698e-10 2 1.275959409019441e+00 1.275959409117623e+00 9.81817e-11 8.83492e-10 3 -2.652983889742679e+00 -2.652983889755887e+00 1.32077e-11 1.41143e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 1.351554838579930e+00 1.351554838601568e+00 2.16380e-11 2.22492e-10 2 -1.556348286062170e+00 -1.556348286190077e+00 1.27907e-10 5.33932e-10 3 2.241987507516353e-01 2.241987507770154e-01 2.53801e-11 6.88236e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 4.199520224054802e-01 4.199520224200829e-01 1.46027e-11 1.10524e-10 2 -4.177748960099834e-01 -4.177748960667045e-01 5.67211e-11 4.45511e-10 3 2.133035416020146e-01 2.133035415000065e-01 1.02008e-10 1.27237e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -6.108158948249310e-01 -6.108158948352291e-01 1.02981e-11 4.16644e-11 2 1.038207094165343e+00 1.038207094188740e+00 2.33966e-11 5.95521e-11 3 3.032313304664508e-01 3.032313304473869e-01 1.90639e-11 2.51383e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 2.964381371046158e-01 2.964381371112417e-01 6.62587e-12 8.87390e-10 2 -2.406057544458966e+00 -2.406057544436049e+00 2.29168e-11 2.94799e-10 3 3.303555029410020e+00 3.303555029386544e+00 2.34759e-11 4.57263e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -2.272062669484946e-01 -2.272062668903607e-01 5.81339e-11 4.07255e-10 2 1.115862515620287e-01 1.115862515539128e-01 8.11590e-12 3.29650e-11 3 -2.712446683392641e-01 -2.712446681737993e-01 1.65465e-10 1.67055e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 2.318922421689204e-01 2.318922421745566e-01 5.63621e-12 6.80321e-11 2 -9.271255425348071e-01 -9.271255425375925e-01 2.78544e-12 3.21851e-10 3 5.225167835314295e-01 5.225167835490305e-01 1.76010e-11 9.71169e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 1.385955003473223e+00 1.385955003361138e+00 1.12085e-10 1.09467e-08 * 2 9.390439111027258e-01 9.390439111554110e-01 5.26852e-11 6.58211e-10 3 7.642756569349063e-01 7.642756568695164e-01 6.53899e-11 5.81045e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.341220294811735e-01 3.341220294893809e-01 8.20732e-12 1.11371e-10 2 -5.260032156631980e-01 -5.260032156343272e-01 2.88708e-11 2.33518e-09 3 1.861755706527992e-01 1.861755706031542e-01 4.96449e-11 8.65915e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.491014264117300e-01 -2.491014263608140e-01 5.09160e-11 1.08685e-08 * 2 2.972285444467866e+00 2.972285444423791e+00 4.40745e-11 4.95882e-10 3 -1.637887998009883e+00 -1.637887998298699e+00 2.88816e-10 9.68547e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -4.324116842769006e-01 -4.324116842865947e-01 9.69408e-12 6.26925e-11 2 -6.979698457933133e-01 -6.979698457922804e-01 1.03295e-12 1.05072e-10 3 5.957800929370202e-01 5.957800928666599e-01 7.03603e-11 6.44093e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -7.184795823715158e-01 -7.184795824097945e-01 3.82787e-11 2.16103e-10 2 3.116883372298854e-01 3.116883374449536e-01 2.15068e-10 4.71190e-10 3 -3.517981677991279e-01 -3.517981678147239e-01 1.55960e-11 6.94637e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 7.436159883535484e-01 7.436159883851891e-01 3.16407e-11 3.75038e-10 2 -7.118582568864378e-01 -7.118582568854022e-01 1.03562e-12 2.10746e-10 3 -5.356901711164126e-01 -5.356901712267315e-01 1.10319e-10 4.01977e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -5.498145556107137e-02 -5.498145550302082e-02 5.80505e-11 2.48085e-10 2 -2.933620217464654e+00 -2.933620217513412e+00 4.87579e-11 9.05072e-10 3 1.757276489460734e+00 1.757276489653754e+00 1.93021e-10 3.76561e-09 * ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.702848757691272e+00 3.702848757818435e+00 1.27163e-10 3.66159e-09 * 2 -5.674988956513376e-01 -5.674988955357747e-01 1.15563e-10 3.86444e-10 3 -1.391985103851836e+00 -1.391985103757543e+00 9.42935e-11 1.66195e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -8.205138327866633e-02 -8.205138319186431e-02 8.68020e-11 4.62924e-11 2 7.871078381529563e-01 7.871078381545176e-01 1.56131e-12 2.83660e-11 3 -9.869414258244146e-01 -9.869414258707915e-01 4.63769e-11 3.89840e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -8.506600096031399e-01 -8.506600104365798e-01 8.33440e-10 2.49990e-09 2 2.743698360422878e-01 2.743698359548825e-01 8.74053e-11 2.15604e-09 3 1.349514833364768e+00 1.349514833383732e+00 1.89639e-11 6.30926e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 6.076415398525014e-01 6.076415401108795e-01 2.58378e-10 7.90701e-11 2 5.556931300747652e-01 5.556931302193416e-01 1.44576e-10 1.20742e-10 3 7.679889271711778e-01 7.679889271721634e-01 9.85545e-13 1.06919e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 5.536677454393657e-01 5.536677454201795e-01 1.91862e-11 9.68421e-10 2 -2.668723501517364e+00 -2.668723501516569e+00 7.95808e-13 7.96653e-10 3 -2.121490864621448e+00 -2.121490864632846e+00 1.13984e-11 2.24743e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -9.398213103927491e-01 -9.398213103868635e-01 5.88563e-12 1.26055e-10 2 7.928114078654371e-01 7.928114078645809e-01 8.56204e-13 1.23053e-10 3 -8.774315046748694e-01 -8.774315046823852e-01 7.51577e-12 3.84200e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.293161918415950e-01 -7.293161918690959e-01 2.75009e-11 2.57264e-09 2 -1.769405595315418e+00 -1.769405595172687e+00 1.42730e-10 3.89389e-10 3 1.373902912844071e+00 1.373902912819188e+00 2.48837e-11 1.90181e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.180702828356489e+00 -1.180702828043365e+00 3.13124e-10 7.79465e-10 2 1.664532057024102e+00 1.664532057014341e+00 9.76108e-12 9.42519e-10 3 3.654930211508772e-01 3.654930209770111e-01 1.73866e-10 8.26162e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.237710674461946e+00 -1.237710674640728e+00 1.78783e-10 1.48568e-09 2 -4.239149884645764e-01 -4.239149885342666e-01 6.96901e-11 1.39209e-09 3 6.506536075314198e-01 6.506536074272382e-01 1.04182e-10 1.19245e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -6.797818466303704e-01 -6.797818457445980e-01 8.85772e-10 1.55671e-09 2 8.654947257936587e-01 8.654947255159536e-01 2.77705e-10 9.77352e-09 * 3 9.084243107521661e-01 9.084243106921146e-01 6.00515e-11 8.69543e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.122803683701844e+00 1.122803683679522e+00 2.23221e-11 1.02346e-10 2 -7.451882158778603e-01 -7.451882159204833e-01 4.26230e-11 2.22975e-10 3 -8.862378303471132e-01 -8.862378303398852e-01 7.22800e-12 6.45407e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.159433476587733e+00 -1.159433476620299e+00 3.25659e-11 2.80219e-08 * 2 1.808481557188034e+00 1.808481557218948e+00 3.09137e-11 2.11772e-09 3 -2.277270368579948e+00 -2.277270368533497e+00 4.64508e-11 9.07785e-11 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.013536445651106e-01 -7.013536445655942e-01 4.83613e-13 1.63577e-10 2 -1.417219854505391e-01 -1.417219853989001e-01 5.16390e-11 6.78471e-11 3 -4.952681753822693e-01 -4.952681753896148e-01 7.34546e-12 9.92625e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 3.301881315968117e-01 3.301881315359707e-01 6.08411e-11 1.52107e-10 2 1.350193523695574e+00 1.350193523659746e+00 3.58285e-11 4.37942e-09 * 3 1.436281054565475e+00 1.436281054587599e+00 2.21243e-11 2.91057e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 3.102975610679921e-01 3.102975611109893e-01 4.29972e-11 1.01823e-09 2 -7.394292312854496e-01 -7.394292313060294e-01 2.05799e-11 1.52633e-10 3 -4.848002343972340e-01 -4.848002344569581e-01 5.97241e-11 1.28207e-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 = 3, direction = 1: |F_model - F_numer| error = ----------------------- = 4.40257e-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 = Cr Fe | a0 = 3.7348533049953403 | (Configuration in file "config-CrFe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 9.629670515656502e-01 9.629670539429767e-01 2.37733e-09 3.12778e-08 * 2 7.011533678465041e-01 7.011533679700939e-01 1.23590e-10 4.66570e-09 3 7.800675135896123e-01 7.800675135839640e-01 5.64837e-12 1.02643e-09 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -4.137457669545553e-01 -4.137457670324647e-01 7.79094e-11 4.01508e-09 2 -4.545386995074728e-01 -4.545386995502732e-01 4.28004e-11 2.90994e-09 3 -9.615158964813848e-01 -9.615158961626197e-01 3.18765e-10 1.68596e-07 * ----------------------------------------------------------------------------------------------------- 3 Fe 1 -1.870281814617742e+00 -1.870281813999393e+00 6.18349e-10 8.19073e-09 2 -5.331563940563782e-01 -5.331563946659321e-01 6.09554e-10 1.43334e-09 3 -1.365619250226732e+00 -1.365619251000548e+00 7.73817e-10 9.20276e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.677132762657463e-01 1.677132763544785e-01 8.87322e-11 2.99698e-09 2 -2.670113335830699e-01 -2.670113332158746e-01 3.67195e-10 1.87443e-09 3 4.390033160065838e-01 4.390033151192262e-01 8.87358e-10 1.07420e-09 ----------------------------------------------------------------------------------------------------- 5 Cr 1 3.577089774997259e-02 3.577089869435282e-02 9.44380e-10 3.78802e-08 * 2 -1.067748903482926e+00 -1.067748904213687e+00 7.30760e-10 1.56296e-09 3 9.430651219244554e-02 9.430651177811207e-02 4.14333e-10 5.94869e-09 ----------------------------------------------------------------------------------------------------- 6 Cr 1 6.022743119742370e-01 6.022743121582834e-01 1.84046e-10 1.72710e-09 2 -1.613036675638144e-01 -1.613036675260767e-01 3.77377e-11 7.72050e-11 3 -6.362760531274391e-01 -6.362760543074565e-01 1.18002e-09 6.66732e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -5.234226636466289e-01 -5.234226652000029e-01 1.55337e-09 3.08000e-09 2 -5.883446136127517e-02 -5.883446165610105e-02 2.94826e-10 4.66584e-09 3 -9.054978490255369e-01 -9.054978489486704e-01 7.68665e-11 1.03642e-09 ----------------------------------------------------------------------------------------------------- 8 Cr 1 1.348025702733869e+00 1.348025702042758e+00 6.91111e-10 2.52761e-09 2 1.101461560161045e+00 1.101461567569049e+00 7.40800e-09 6.75944e-09 3 9.099831698894544e-01 9.099831647089345e-01 5.18052e-09 2.70618e-09 ----------------------------------------------------------------------------------------------------- 9 Cr 1 -1.763721984284288e-01 -1.763721983764464e-01 5.19824e-11 1.59418e-09 2 4.381729528088792e-01 4.381729523532810e-01 4.55598e-10 2.36358e-09 3 -3.876975807262899e-01 -3.876975805448776e-01 1.81412e-10 4.25163e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -2.699060009758799e-01 -2.699060047838968e-01 3.80802e-09 8.56597e-09 2 -7.638702685473268e-01 -7.638702676773842e-01 8.69943e-10 5.19529e-09 3 6.079600454290253e-01 6.079600397115998e-01 5.71743e-09 3.66988e-07 * ----------------------------------------------------------------------------------------------------- 11 Fe 1 -3.878772089791106e-01 -3.878772098152236e-01 8.36113e-10 6.99534e-09 2 -4.076513183070822e-01 -4.076513213963706e-01 3.08929e-09 2.27362e-08 3 -9.483434356715245e-02 -9.483433827571598e-02 5.29144e-09 1.43424e-08 ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.134980459027277e-01 4.134980460328402e-01 1.30113e-10 3.60725e-09 2 7.237219301330777e-01 7.237219306444570e-01 5.11379e-10 5.50235e-09 3 2.520258624624199e-02 2.520258582347592e-02 4.22766e-10 3.58574e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.799216034828411e-03 -2.799215431484489e-03 6.03344e-10 1.80417e-09 2 5.773299852920786e-01 5.773299835215779e-01 1.77050e-09 1.05301e-08 3 -8.182093184848013e-01 -8.182093175379344e-01 9.46867e-10 3.29242e-09 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -1.125008346195308e+00 -1.125008346521740e+00 3.26432e-10 2.55297e-09 2 -4.384024507780205e-01 -4.384024504688984e-01 3.09122e-10 6.14059e-09 3 6.295690577148536e-01 6.295690575402828e-01 1.74571e-10 2.63785e-09 ----------------------------------------------------------------------------------------------------- 15 Cr 1 2.398038645449086e-01 2.398038649865402e-01 4.41632e-10 6.79985e-09 2 -8.510265304532634e-01 -8.510265294569893e-01 9.96274e-10 3.63790e-09 3 1.776001155184513e+00 1.776001153506586e+00 1.67793e-09 6.18384e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 1.198606805581270e+00 1.198606823292423e+00 1.77112e-08 1.76267e-08 2 1.234969851769466e+00 1.234969848968275e+00 2.80119e-09 4.86829e-09 3 4.594587012218651e-01 4.594587162168499e-01 1.49950e-08 4.41198e-08 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 7.001857957824698e-01 7.001857957471430e-01 3.53267e-11 2.35151e-09 2 3.188830997808407e-01 3.188830988575688e-01 9.23272e-10 1.60033e-08 3 8.253064793301212e-01 8.253064794142758e-01 8.41546e-11 3.28047e-09 ----------------------------------------------------------------------------------------------------- 18 Cr 1 -2.478043707492577e+00 -2.478043707545118e+00 5.25406e-11 4.71419e-09 2 8.461313811141260e-01 8.461313766061906e-01 4.50794e-09 1.77554e-08 3 1.560780135813055e+00 1.560780131956423e+00 3.85663e-09 1.14735e-08 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -8.038981312278729e-01 -8.038981311720086e-01 5.58643e-11 1.56954e-09 2 9.659675473808852e-01 9.659675475031911e-01 1.22306e-10 3.18006e-09 3 -5.642115967479860e-01 -5.642115977363020e-01 9.88316e-10 8.65459e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.630069783947724e+00 1.630069785210589e+00 1.26287e-09 3.50102e-09 2 3.027270629328447e-01 3.027270576188314e-01 5.31401e-09 1.00142e-08 3 -1.443432728969508e+00 -1.443432731007918e+00 2.03841e-09 9.86809e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 1.948629643423386e+00 1.948629644273520e+00 8.50134e-10 2.17779e-09 2 5.751596437998949e-02 5.751595522466824e-02 9.15532e-09 5.61630e-09 3 1.739822262774753e+00 1.739822269358211e+00 6.58346e-09 1.05027e-08 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -1.594675220019539e+00 -1.594675220047903e+00 2.83635e-11 2.67846e-10 2 1.769075064523983e+00 1.769075064058876e+00 4.65107e-10 3.27989e-09 3 2.667539411759585e-01 2.667539383153736e-01 2.86058e-09 3.84540e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.728355973523856e-01 -6.728355977972518e-01 4.44866e-10 8.79611e-09 2 9.546791883805089e-02 9.546791775490146e-02 1.08315e-09 1.32823e-08 3 -4.663169937539495e-01 -4.663169933751146e-01 3.78835e-10 2.35187e-09 ----------------------------------------------------------------------------------------------------- 24 Cr 1 7.289857143068417e-01 7.289857130424553e-01 1.26439e-09 2.44039e-09 2 -9.299246768288054e-01 -9.299246746869351e-01 2.14187e-09 8.27694e-09 3 -1.119066581663549e+00 -1.119066580944536e+00 7.19013e-10 3.18407e-09 ----------------------------------------------------------------------------------------------------- 25 Cr 1 1.064722391430444e+00 1.064722395085616e+00 3.65517e-09 7.98007e-09 2 -1.062064329621155e+00 -1.062064329446974e+00 1.74180e-10 8.82483e-09 3 1.184062798220320e+00 1.184062798157392e+00 6.29281e-11 7.96925e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -6.643709596745372e-01 -6.643709600992049e-01 4.24668e-10 5.59987e-09 2 -7.452006309132818e-01 -7.452006309661421e-01 5.28603e-11 5.63841e-09 3 -9.609201434620747e-02 -9.609201438527065e-02 3.90632e-11 2.41787e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -9.865526315451278e-01 -9.865526319597419e-01 4.14614e-10 3.17636e-09 2 8.170772603605134e-01 8.170772607218503e-01 3.61337e-10 3.19770e-09 3 -1.189268019469938e+00 -1.189268018839494e+00 6.30443e-10 2.49378e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 5.281256313398229e-01 5.281256308979529e-01 4.41870e-10 2.04936e-09 2 -5.736708541018065e-01 -5.736708543998252e-01 2.98019e-10 9.98863e-09 3 -3.352636012724247e-01 -3.352636029239283e-01 1.65150e-09 1.35638e-08 ----------------------------------------------------------------------------------------------------- 29 Cr 1 1.206932046565225e+00 1.206932043660740e+00 2.90449e-09 1.00027e-09 2 -6.892164155417446e-01 -6.892164179263077e-01 2.38456e-09 4.56319e-09 3 -5.436454662728679e-01 -5.436454681869403e-01 1.91407e-09 7.67138e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -4.394443617746524e-02 -4.394443630125087e-02 1.23786e-10 3.15043e-09 2 -1.609030449200320e-01 -1.609030465649783e-01 1.64495e-09 1.77650e-09 3 -1.466474758031260e+00 -1.466474757147836e+00 8.83425e-10 1.78575e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 2.425864732061023e-01 2.425864742753209e-01 1.06922e-09 5.23430e-09 2 -7.991185884565968e-01 -7.991185883450547e-01 1.11542e-10 3.29793e-07 * 3 3.620901072302353e-01 3.620901074012093e-01 1.70974e-10 3.72341e-09 ----------------------------------------------------------------------------------------------------- 32 Cr 1 -1.005163536998410e+00 -1.005163537177575e+00 1.79165e-10 4.79445e-09 2 1.398762070176729e-02 1.398762076221561e-02 6.04483e-11 5.68369e-09 3 7.330542701479875e-01 7.330542692996669e-01 8.48321e-10 4.07384e-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 = 13, direction = 1: |F_model - F_numer| error = ----------------------- = 2.15540e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.15540e-07 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 2.15540e-07 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.