!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 Supported species : Fe 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 = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 3.603625476866886e-01 3.603625476818831e-01 4.80543e-12 2.18386e-10 2 -5.247679386334562e-02 -5.247679386589360e-02 2.54798e-12 1.04638e-10 3 -4.185873566726055e-01 -4.185873566565307e-01 1.60748e-11 1.58132e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.849841490083677e-01 -5.849841490068486e-01 1.51912e-12 2.25291e-11 2 3.298140900430275e-01 3.298140900302383e-01 1.27892e-11 2.22014e-10 3 9.219232687333518e-01 9.219232687448612e-01 1.15093e-11 5.30762e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.455202858511195e+00 1.455202858445994e+00 6.52010e-11 7.27880e-11 2 2.389394112511175e-01 2.389394112587543e-01 7.63678e-12 5.96220e-11 3 -1.418157029636264e+00 -1.418157029618896e+00 1.73677e-11 2.93648e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.632967604797742e-01 6.632967604895554e-01 9.78129e-12 1.14337e-10 2 3.479335963541184e-01 3.479335963644453e-01 1.03269e-11 4.94614e-10 3 5.349229380538323e-01 5.349229380572362e-01 3.40394e-12 2.68557e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 9.632679968142037e-02 9.632679969214249e-02 1.07221e-11 2.00590e-10 2 2.986771893223595e-01 2.986771893242092e-01 1.84974e-12 1.18557e-10 3 6.513989843700767e-01 6.513989843727340e-01 2.65732e-12 1.72246e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.789671477488531e-01 -7.789671476994383e-01 4.94148e-11 8.77778e-11 2 5.688904686662879e-01 5.688904686697522e-01 3.46434e-12 8.52762e-11 3 4.825923992864839e-01 4.825923992765596e-01 9.92428e-12 1.43999e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 4.218583984466083e-01 4.218583984463849e-01 2.23432e-13 3.66976e-11 2 -2.492623182774394e+00 -2.492623182777916e+00 3.52207e-12 4.36180e-11 3 -2.741117963504400e+00 -2.741117963503691e+00 7.09655e-13 7.74425e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.833049265985819e+00 -1.833049266000483e+00 1.46640e-11 7.74490e-09 * 2 -2.189928034133016e+00 -2.189928034238727e+00 1.05711e-10 3.39377e-10 3 -8.914799379055258e-01 -8.914799378250570e-01 8.04689e-11 4.20141e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.904455264540808e-01 1.904455264545448e-01 4.63962e-13 2.32497e-10 2 -1.667607933768970e+00 -1.667607933793480e+00 2.45102e-11 3.12413e-09 * 3 -1.468866858730425e+00 -1.468866858720989e+00 9.43623e-12 4.01353e-09 * ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.353660244126191e+00 -1.353660244098774e+00 2.74167e-11 3.88941e-10 2 1.084709810773178e+00 1.084709810772661e+00 5.16698e-13 5.44212e-10 3 -1.486882836768819e+00 -1.486882836771354e+00 2.53464e-12 1.25654e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -8.590615217805646e-01 -8.590615218087476e-01 2.81830e-11 7.23895e-10 2 -1.392542914113496e+00 -1.392542914104390e+00 9.10627e-12 2.36758e-10 3 1.268547367233739e+00 1.268547367294653e+00 6.09146e-11 3.19970e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.246474468210900e-01 4.246474468032288e-01 1.78612e-11 7.32788e-11 2 1.557593938376961e+00 1.557593938384608e+00 7.64722e-12 7.78917e-11 3 1.157019373711543e+00 1.157019373763205e+00 5.16620e-11 2.39088e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.044792779247102e+00 -1.044792779196379e+00 5.07230e-11 3.50736e-10 2 -2.238075672634484e+00 -2.238075672624178e+00 1.03064e-11 5.53034e-10 3 -3.166658208326895e+00 -3.166658208319974e+00 6.92113e-12 2.31469e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 4.035956799507610e-01 4.035956799547021e-01 3.94107e-12 1.23745e-10 2 6.067157020265576e-01 6.067157020315852e-01 5.02764e-12 8.84325e-11 3 1.558408765084197e-01 1.558408765086285e-01 2.08750e-13 8.96593e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.130308206190008e+00 3.130308206178476e+00 1.15321e-11 3.10285e-11 2 2.849030684434790e-01 2.849030684752900e-01 3.18110e-11 7.84145e-10 3 1.090793292336754e+00 1.090793292320184e+00 1.65705e-11 1.92493e-08 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.278188908467577e+00 1.278188908477615e+00 1.00384e-11 2.04065e-10 2 2.095667313951113e+00 2.095667313955963e+00 4.85034e-12 2.25906e-10 3 1.397287199891232e+00 1.397287199892610e+00 1.37801e-12 1.53740e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.067681297691860e+00 -2.067681297700701e+00 8.84048e-12 8.86820e-11 2 -5.587532531648698e-01 -5.587532531930843e-01 2.82145e-11 1.14905e-10 3 3.623924523091411e-01 3.623924523487698e-01 3.96287e-11 2.52278e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.604964769311991e+00 1.604964769290638e+00 2.13529e-11 3.83937e-10 2 1.556653956919309e+00 1.556653956841997e+00 7.73119e-11 3.95808e-09 * 3 5.350252201880740e-01 5.350252201810174e-01 7.05658e-12 5.61858e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 4.458605584540765e-01 4.458605584508744e-01 3.20211e-12 3.50696e-10 2 4.777384962742336e-02 4.777384956159025e-02 6.58331e-11 8.87292e-10 3 9.238972697269969e-02 9.238972696587235e-02 6.82734e-12 1.00028e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.689412228780914e-01 6.689412228828299e-01 4.73843e-12 5.43781e-10 2 4.705364543592813e-01 4.705364543743749e-01 1.50935e-11 3.35912e-10 3 -4.757452639971497e-01 -4.757452639975995e-01 4.49807e-13 6.92183e-09 * ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.071146594736170e+00 -1.071146594770694e+00 3.45231e-11 9.02225e-10 2 4.578985893464702e-01 4.578985894012373e-01 5.47672e-11 6.56952e-09 * 3 7.810235329618191e-01 7.810235329333499e-01 2.84692e-11 4.53765e-09 * ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.530931825431342e-01 1.530931825017558e-01 4.13784e-11 2.41862e-09 2 2.405104839368695e+00 2.405104839406295e+00 3.76006e-11 1.74364e-10 3 2.723879838597775e+00 2.723879838619648e+00 2.18727e-11 2.88459e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.248060508083698e-01 -6.248060508171283e-01 8.75844e-12 1.83267e-10 2 6.521153240272165e-01 6.521153240199693e-01 7.24720e-12 6.94121e-11 3 -4.601787566341043e-01 -4.601787566317220e-01 2.38232e-12 1.07461e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.782754261076525e-01 3.782754260828250e-01 2.48275e-11 1.23791e-09 2 4.736039259282450e-01 4.736039260033329e-01 7.50879e-11 3.65832e-11 3 -8.726622549179270e-01 -8.726622549389097e-01 2.09827e-11 3.93093e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.965419168905253e-01 -3.965419169001901e-01 9.66482e-12 2.70660e-10 2 -7.145999623019563e-01 -7.145999622958923e-01 6.06404e-12 3.63856e-10 3 7.434659400825346e-01 7.434659400002385e-01 8.22962e-11 3.07992e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.468469164422013e+00 -1.468469164403151e+00 1.88620e-11 1.96367e-09 2 7.101962987525001e-01 7.101962987526722e-01 1.72085e-13 4.79640e-11 3 -1.173612380755802e+00 -1.173612380827568e+00 7.17659e-11 1.36786e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.495629576540405e+00 1.495629576565117e+00 2.47118e-11 9.74089e-10 2 -3.120638568705488e+00 -3.120638568687588e+00 1.78995e-11 6.28701e-10 3 4.527255331726773e-02 4.527255330334076e-02 1.39270e-11 1.22806e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.544948153741416e+00 -1.544948153748608e+00 7.19180e-12 1.25933e-09 2 1.436877705093820e+00 1.436877705113367e+00 1.95466e-11 2.85564e-09 3 -3.877365232336433e-01 -3.877365232517271e-01 1.80838e-11 3.17129e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.777745726199801e-01 -3.777745726270946e-01 7.11453e-12 1.07181e-09 2 -8.697952006649482e-01 -8.697952006771914e-01 1.22432e-11 2.99723e-10 3 1.428538862288865e+00 1.428538862379208e+00 9.03431e-11 3.62606e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.378640141788035e-01 -5.378640141619423e-01 1.68612e-11 8.39590e-11 2 5.597143610687886e-02 5.597143614625123e-02 3.93724e-11 4.22873e-10 3 -4.541291069814925e-02 -4.541291072486734e-02 2.67181e-11 5.07832e-09 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 8.215817181381724e-02 8.215817180648209e-02 7.33515e-12 2.34731e-09 2 -9.842965735563560e-01 -9.842965735515484e-01 4.80760e-12 5.87329e-10 3 -7.898660713574948e-02 -7.898660711441492e-02 2.13346e-11 1.18443e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.290590832647663e+00 1.290590832702126e+00 5.44629e-11 3.33342e-10 2 6.007611209432868e-01 6.007611207895470e-01 1.53740e-10 6.03085e-10 3 7.137710620738492e-01 7.137710620688904e-01 4.95881e-12 1.09510e-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 = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 1.37802e-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 = Pt | a0 = 3.9173717498779297 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 -3.796812324366008e+00 -3.796812324387035e+00 2.10263e-11 1.12600e-10 2 2.537757604291195e-01 2.537757604266962e-01 2.42334e-12 8.04651e-11 3 -4.323427961190655e+00 -4.323427961205915e+00 1.52607e-11 6.87272e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 8.658140526576611e-01 8.658140526454324e-01 1.22287e-11 7.15508e-10 2 6.321261747539195e-01 6.321261747602684e-01 6.34892e-12 9.25325e-11 3 -8.464835703446865e-01 -8.464835703907312e-01 4.60447e-11 1.01543e-09 ----------------------------------------------------------------------------------------------------- 3 Pt 1 4.602181515161568e+00 4.602181515135962e+00 2.56062e-11 1.49976e-10 2 7.003127477650453e-01 7.003127477443217e-01 2.07235e-11 1.61712e-10 3 5.426011936312050e+00 5.426011936283521e+00 2.85292e-11 5.50457e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 3.134682918497561e-01 3.134682918309748e-01 1.87813e-11 1.86430e-10 2 3.357872298439494e-01 3.357872298301849e-01 1.37645e-11 3.90329e-10 3 1.234190690067923e+00 1.234190690062883e+00 5.04086e-12 3.93418e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -9.786940879489662e-01 -9.786940879379958e-01 1.09703e-11 7.06886e-10 2 7.561142719424945e-01 7.561142719677791e-01 2.52847e-11 2.27358e-10 3 1.658856293720908e-01 1.658856293576308e-01 1.44600e-11 9.63604e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -7.357662515611322e-01 -7.357662515612899e-01 1.57763e-13 8.25302e-11 2 8.736232499694206e-02 8.736232498042029e-02 1.65218e-11 5.97135e-10 3 1.715043196278587e+00 1.715043196314253e+00 3.56655e-11 2.95144e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.138442343904435e+00 -1.138442343933464e+00 2.90290e-11 1.00548e-08 * 2 1.572241675921647e+00 1.572241675942608e+00 2.09606e-11 9.95952e-11 3 3.475957272480693e-01 3.475957272241572e-01 2.39120e-11 1.30065e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 2.403095474240952e+00 2.403095474139625e+00 1.01327e-10 5.62733e-10 2 -1.809626201132942e+00 -1.809626201240792e+00 1.07850e-10 3.24980e-10 3 9.734160761495333e-01 9.734160762007351e-01 5.12018e-11 8.49438e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 5.989768258755931e-01 5.989768258592671e-01 1.63259e-11 1.89963e-10 2 -3.917859881625425e-01 -3.917859881768928e-01 1.43503e-11 2.21597e-10 3 1.029624916833348e+00 1.029624916862707e+00 2.93585e-11 3.59565e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 1.364490734645615e+00 1.364490734684482e+00 3.88669e-11 8.61238e-11 2 2.049480253502725e+00 2.049480253535305e+00 3.25797e-11 3.62592e-10 3 -3.374006098734601e+00 -3.374006098722531e+00 1.20703e-11 7.15950e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -3.681571046932754e+00 -3.681571047037156e+00 1.04402e-10 1.71721e-09 2 -6.620371016458920e+00 -6.620371015906532e+00 5.52388e-10 2.64829e-09 * 3 2.477986156535682e+00 2.477986156622260e+00 8.65779e-11 9.91954e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -2.954653725986389e+00 -2.954653725965065e+00 2.13238e-11 1.77826e-10 2 6.472871544833968e-01 6.472871545074625e-01 2.40657e-11 6.61037e-10 3 1.866137111913758e+00 1.866137111864842e+00 4.89160e-11 2.02110e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 7.529785398860837e-02 7.529785398340004e-02 5.20833e-12 4.33731e-10 2 -2.280942469498103e+00 -2.280942469520296e+00 2.21934e-11 1.11489e-09 3 -3.274087554473458e+00 -3.274087554469903e+00 3.55493e-12 1.95911e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 3.069676174534546e-01 3.069676174549628e-01 1.50818e-12 7.69732e-09 * 2 4.848509133765603e-01 4.848509133789721e-01 2.41174e-12 7.44756e-11 3 1.036864247691329e+00 1.036864247707117e+00 1.57887e-11 2.09994e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -5.912273743565600e-01 -5.912273743348763e-01 2.16838e-11 2.74181e-09 * 2 -1.071266969368539e+00 -1.071266969367847e+00 6.91669e-13 2.38484e-10 3 -2.073671925884909e-01 -2.073671925919218e-01 3.43089e-12 3.77759e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 2.869749222768269e+00 2.869749222808943e+00 4.06741e-11 7.01795e-08 * 2 4.285630730234486e+00 4.285630730262482e+00 2.79954e-11 2.70055e-10 3 2.079788363032341e-01 2.079788360570505e-01 2.46184e-10 2.85235e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.225559479044496e+00 1.225559479092451e+00 4.79552e-11 1.23498e-10 2 3.189577695781271e-01 3.189577695225667e-01 5.55604e-11 6.02025e-11 3 -8.681687801867419e-01 -8.681687802033905e-01 1.66486e-11 1.75748e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -8.301830909068258e+00 -8.301830909048897e+00 1.93605e-11 4.41252e-10 2 -1.243031294573969e+00 -1.243031294530542e+00 4.34264e-11 3.18386e-10 3 -1.209038132677799e+01 -1.209038132696624e+01 1.88255e-10 5.05750e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -3.302058770004719e+00 -3.302058770036840e+00 3.21214e-11 1.00767e-09 2 -3.561653481370192e-01 -3.561653481609334e-01 2.39142e-11 1.59454e-10 3 2.793131202743619e+00 2.793131202804457e+00 6.08376e-11 1.74033e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -2.312729495375354e+00 -2.312729495361289e+00 1.40643e-11 1.82571e-10 2 -1.204093259922595e+00 -1.204093259898859e+00 2.37352e-11 1.91013e-10 3 3.286303088752217e+00 3.286303088812964e+00 6.07470e-11 7.82535e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.894381698916407e+00 2.894381698999426e+00 8.30194e-11 1.32659e-09 2 -2.765179943551772e+00 -2.765179943550791e+00 9.80993e-13 1.03218e-09 3 -5.251839809512068e+00 -5.251839809523959e+00 1.18909e-11 5.44820e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 2.338331923207397e+00 2.338331923288527e+00 8.11298e-11 1.82363e-10 2 9.241580178033816e+00 9.241580178016399e+00 1.74172e-11 2.74645e-09 * 3 -8.668351163345694e+00 -8.668351163324763e+00 2.09308e-11 2.82800e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -2.632517076094205e-02 -2.632517075170740e-02 9.23465e-12 2.03485e-10 2 -7.347303317053171e+00 -7.347303317038689e+00 1.44817e-11 1.27266e-10 3 6.991253581998626e+00 6.991253581969982e+00 2.86438e-11 3.59397e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 8.567000252710217e+00 8.567000252650672e+00 5.95453e-11 1.51816e-09 2 -1.223160788161717e+00 -1.223160788120425e+00 4.12914e-11 6.20443e-10 3 1.014017396322207e+01 1.014017396301302e+01 2.09047e-10 4.62030e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -5.008172435840253e+00 -5.008172435647900e+00 1.92353e-10 1.20066e-09 2 -7.203443374214519e+00 -7.203443374217557e+00 3.03846e-12 3.23894e-10 3 -7.284462607714648e+00 -7.284462607651396e+00 6.32516e-11 2.62672e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 8.589798902745412e-01 8.589798902422923e-01 3.22490e-11 2.58411e-10 2 6.466854453739704e+00 6.466854453678151e+00 6.15534e-11 2.14429e-10 3 4.491137871979816e-01 4.491137870288700e-01 1.69112e-10 1.11467e-09 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -2.479092058482535e+00 -2.479092058527146e+00 4.46114e-11 4.33578e-10 2 3.618062552410352e+00 3.618062552411400e+00 1.04805e-12 1.01465e-09 3 4.612642843776991e+00 4.612642844249631e+00 4.72641e-10 1.18276e-09 ----------------------------------------------------------------------------------------------------- 28 Pt 1 3.616212658814252e+00 3.616212658838827e+00 2.45750e-11 1.90300e-10 2 3.530380798268687e+00 3.530380798340671e+00 7.19838e-11 4.22359e-10 3 3.205054167548319e+00 3.205054167531811e+00 1.65086e-11 1.42416e-09 ----------------------------------------------------------------------------------------------------- 29 Pt 1 2.904218609938890e+00 2.904218609886672e+00 5.22178e-11 4.40419e-10 2 -1.315174017460280e+00 -1.315174017427168e+00 3.31126e-11 5.05702e-10 3 -1.271565835122743e+00 -1.271565835165766e+00 4.30229e-11 4.42729e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -5.635022811299735e-02 -5.635022808553922e-02 2.74581e-11 5.89438e-11 2 6.681564159938150e-01 6.681564160015873e-01 7.77223e-12 5.26729e-11 3 -5.453854055205335e-01 -5.453854054937269e-01 2.68066e-11 2.01596e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 2.592031364810304e+00 2.592031364912724e+00 1.02420e-10 2.08463e-10 2 -4.773111587161283e+00 -4.773111587169191e+00 7.90745e-12 5.14456e-10 3 2.107598698345167e-01 2.107598699018210e-01 6.73044e-11 4.59595e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -3.033031243656675e+00 -3.033031243618246e+00 3.84288e-11 1.50610e-10 2 3.955694169582584e+00 3.955694169528968e+00 5.36153e-11 2.97435e-10 3 -1.636397242676340e-01 -1.636397242644070e-01 3.22697e-12 3.32631e-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 = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 1.18370e-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 = Fe Pt | a0 = 3.786059179667154 | (Configuration in file "config-FePt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -7.662637525792049e-02 -7.662637526979310e-02 1.18726e-11 1.12131e-10 2 -2.087862296909359e+00 -2.087862296903884e+00 5.47473e-12 8.90661e-11 3 -1.733472115632007e+00 -1.733472115648658e+00 1.66505e-11 1.15331e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.184589633626191e+00 1.184589633619336e+00 6.85518e-12 2.10174e-10 2 -1.724736290545728e+00 -1.724736290530139e+00 1.55895e-11 3.71561e-10 3 -8.296478962863859e-01 -8.296478962802364e-01 6.14953e-12 1.02016e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -6.081418782522309e+00 -6.081418782594471e+00 7.21618e-11 5.39835e-11 2 -1.635197086119155e+00 -1.635197086125249e+00 6.09424e-12 9.41534e-11 3 1.897555493899802e+00 1.897555493899758e+00 4.39648e-14 1.70885e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -3.392611140569477e+00 -3.392611140636884e+00 6.74074e-11 4.45170e-10 2 3.076496582313741e+00 3.076496582349141e+00 3.54001e-11 4.31384e-10 3 3.154050078932908e+00 3.154050078950966e+00 1.80589e-11 2.64011e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 4.334880575447990e+00 4.334880575444804e+00 3.18590e-12 2.07767e-10 2 6.756097506685012e-01 6.756097506473128e-01 2.11884e-11 5.55427e-10 3 -4.360815886414420e+00 -4.360815886399148e+00 1.52722e-11 1.53956e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.013087071359512e+00 -1.013087071439465e+00 7.99534e-11 2.18191e-10 2 -3.343512954254291e-02 -3.343512951711595e-02 2.54270e-11 1.87501e-09 3 7.373969297939865e-01 7.373969298212905e-01 2.73039e-11 1.84342e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 5.435136210879158e-01 5.435136210307466e-01 5.71692e-11 2.00191e-10 2 7.656709706451110e-01 7.656709706253658e-01 1.97452e-11 3.71040e-10 3 -1.955018148152223e-01 -1.955018148251281e-01 9.90583e-12 5.48229e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 5.564588976466289e-01 5.564588976553537e-01 8.72480e-12 2.48246e-10 2 -1.065151529184476e+00 -1.065151529119040e+00 6.54361e-11 1.45588e-10 3 -2.741062097924837e+00 -2.741062097920934e+00 3.90266e-12 3.30582e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -8.634718134875669e-02 -8.634718129786421e-02 5.08925e-11 6.78175e-09 * 2 6.555218533685675e-01 6.555218533397752e-01 2.87923e-11 3.47994e-10 3 9.737443301039027e-01 9.737443301179378e-01 1.40351e-11 4.48032e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 3.731291915512327e-01 3.731291915931704e-01 4.19377e-11 3.78102e-10 2 -1.358502581252350e+00 -1.358502581237505e+00 1.48448e-11 1.95976e-10 3 1.517756645567012e+00 1.517756645622385e+00 5.53730e-11 1.09313e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 2.947958572127833e+00 2.947958572093130e+00 3.47029e-11 3.69758e-10 2 4.059243227983180e+00 4.059243228010122e+00 2.69420e-11 5.09623e-10 3 -1.071096968181021e+00 -1.071096967206610e+00 9.74411e-10 1.74591e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -9.219400265986424e-01 -9.219400266282862e-01 2.96438e-11 1.25081e-10 2 4.010391591484894e-01 4.010391591097632e-01 3.87262e-11 1.22992e-08 * 3 -1.229310569830386e+00 -1.229310569818103e+00 1.22824e-11 8.86207e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.969917164485072e-01 1.969917164334761e-01 1.50311e-11 1.59847e-09 2 1.836831852306207e+00 1.836831852305638e+00 5.68434e-13 7.18123e-10 3 -9.334915824510175e-01 -9.334915824468214e-01 4.19609e-12 1.39434e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -9.187006300593099e-01 -9.187006300296168e-01 2.96931e-11 1.71326e-10 2 -3.798996261852348e-01 -3.798996261963693e-01 1.11345e-11 3.29392e-11 3 5.398050176384166e-01 5.398050176883366e-01 4.99200e-11 1.19036e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 4.202824516759044e+00 4.202824516809296e+00 5.02522e-11 6.46519e-10 2 -2.653488298200502e+00 -2.653488298179541e+00 2.09606e-11 4.66209e-10 3 -2.377478422646826e+00 -2.377478422599164e+00 4.76623e-11 4.52666e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -3.378633317428827e+00 -3.378633317342302e+00 8.65250e-11 2.62776e-10 2 3.420080541769541e+00 3.420080541713503e+00 5.60374e-11 4.64365e-10 3 -2.825467547824419e+00 -2.825467547877138e+00 5.27196e-11 4.34423e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 7.124898673686254e-01 7.124898673700324e-01 1.40699e-12 5.04621e-11 2 2.761453209521839e-01 2.761453209208225e-01 3.13614e-11 1.12167e-09 3 4.491728305220955e-01 4.491728305390557e-01 1.69602e-11 1.50246e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -2.269339726306113e+00 -2.269339726314536e+00 8.42304e-12 9.60526e-10 2 3.817897804926635e-01 3.817897802535742e-01 2.39089e-10 1.98510e-10 3 1.560741520654017e+00 1.560741520671414e+00 1.73979e-11 6.64369e-11 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.031865618936462e+00 1.031865618976392e+00 3.99301e-11 7.98599e-11 2 -1.274161674743583e-01 -1.274161674811462e-01 6.78785e-12 5.00473e-10 3 -5.446620260882153e-01 -5.446620260871551e-01 1.06026e-12 3.98243e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -6.503637402733504e-01 -6.503637402881137e-01 1.47633e-11 2.36182e-10 2 1.110198871821125e+00 1.110198871912145e+00 9.10201e-11 1.16359e-10 3 -2.037110138170942e-01 -2.037110139015054e-01 8.44112e-11 2.12159e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.294959001581299e+00 2.294959001654894e+00 7.35949e-11 4.04658e-10 2 -2.662652142627023e+00 -2.662652142585563e+00 4.14597e-11 4.58796e-10 3 3.122429906407676e+00 3.122429906407441e+00 2.35811e-13 1.09451e-09 ----------------------------------------------------------------------------------------------------- 22 Pt 1 2.164576796188347e+00 2.164576796183257e+00 5.08971e-12 3.65908e-10 2 -1.100020863788529e-01 -1.100020862506315e-01 1.28221e-10 8.86583e-11 3 8.371018702189693e-01 8.371018701130749e-01 1.05894e-10 6.56763e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.222768373434507e+00 1.222768373375986e+00 5.85210e-11 6.48861e-11 2 -1.633028722918236e+00 -1.633028722900006e+00 1.82301e-11 1.03426e-10 3 -3.391788972742166e-01 -3.391788974327509e-01 1.58534e-10 2.20456e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -3.877131143345879e+00 -3.877131143323389e+00 2.24900e-11 7.62076e-10 2 6.839114179902800e-01 6.839114180181275e-01 2.78475e-11 1.23176e-09 3 1.198785927798211e+00 1.198785927662177e+00 1.36034e-10 5.95499e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 2.609075666209287e-01 2.609075664213867e-01 1.99542e-10 4.07452e-10 2 -2.216196775858404e+00 -2.216196776051818e+00 1.93414e-10 1.83602e-09 3 -1.415525976224459e+00 -1.415525976475493e+00 2.51035e-10 8.98034e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 8.295235449035206e-01 8.295235448978374e-01 5.68323e-12 2.12126e-09 2 -1.042768671329147e+00 -1.042768671348359e+00 1.92129e-11 2.38804e-09 * 3 7.190930063657011e-01 7.190930063594092e-01 6.29186e-12 1.96415e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -9.388122506210070e-01 -9.388122506361265e-01 1.51195e-11 2.16831e-11 2 -1.519069324223514e+00 -1.519069324139915e+00 8.35987e-11 2.63251e-10 3 -1.387897264560794e+00 -1.387897264533414e+00 2.73808e-11 1.13663e-08 * ----------------------------------------------------------------------------------------------------- 28 Pt 1 3.783087222240693e-01 3.783087222209990e-01 3.07032e-12 4.48662e-10 2 6.977895985583819e-01 6.977895985311783e-01 2.72036e-11 4.49151e-11 3 9.767862172439317e-01 9.767862172543335e-01 1.04018e-11 1.34065e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.733622373659159e+00 -1.733622373403709e+00 2.55451e-10 6.36189e-09 * 2 -6.396982330571211e-01 -6.396982321890421e-01 8.68079e-10 1.61968e-10 3 4.050624907386073e+00 4.050624907003107e+00 3.82966e-10 1.71369e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.892382387407604e-02 -6.892382390934342e-02 3.52674e-11 2.37311e-10 2 7.947015207004855e-01 7.947015206685676e-01 3.19179e-11 1.09249e-10 3 1.047515245931957e+00 1.047515245921315e+00 1.06419e-11 3.49485e-09 * ----------------------------------------------------------------------------------------------------- 31 Pt 1 7.926654247040861e-01 7.926654247316082e-01 2.75221e-11 8.86581e-11 2 1.558468714102438e+00 1.558468714115068e+00 1.26306e-11 2.75293e-10 3 -2.451248736377606e-01 -2.451248736064457e-01 3.13149e-11 1.12590e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.379145942567155e+00 1.379145942545278e+00 2.18772e-11 1.03854e-09 2 4.956057989851082e-01 4.956057988867599e-01 9.83483e-11 8.93690e-10 3 -3.491149748555770e-01 -3.491149748465181e-01 9.05886e-12 1.37946e-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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 1.35701e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.37802e-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 1.37802e-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.