!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 3.603625476818827e-01 4.80582e-12 2.18386e-10 2 -5.247679386334562e-02 -5.247679386589355e-02 2.54792e-12 1.04638e-10 3 -4.185873566726055e-01 -4.185873566565304e-01 1.60751e-11 1.58131e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.849841490083677e-01 -5.849841490068480e-01 1.51967e-12 2.25294e-11 2 3.298140900430275e-01 3.298140900302380e-01 1.27895e-11 2.22015e-10 3 9.219232687333518e-01 9.219232687448603e-01 1.15085e-11 5.30763e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.455202858511195e+00 1.455202858445993e+00 6.52021e-11 7.27887e-11 2 2.389394112511175e-01 2.389394112587541e-01 7.63659e-12 5.96222e-11 3 -1.418157029636264e+00 -1.418157029618895e+00 1.73688e-11 2.93650e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.632967604797742e-01 6.632967604895548e-01 9.78062e-12 1.14337e-10 2 3.479335963541184e-01 3.479335963644450e-01 1.03266e-11 4.94614e-10 3 5.349229380538323e-01 5.349229380572357e-01 3.40339e-12 2.68551e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 9.632679968142037e-02 9.632679969214242e-02 1.07220e-11 2.00590e-10 2 2.986771893223595e-01 2.986771893242090e-01 1.84952e-12 1.18557e-10 3 6.513989843700767e-01 6.513989843727342e-01 2.65754e-12 1.72246e-09 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.789671477488531e-01 -7.789671476994384e-01 4.94147e-11 8.77770e-11 2 5.688904686662879e-01 5.688904686697519e-01 3.46401e-12 8.52760e-11 3 4.825923992864839e-01 4.825923992765598e-01 9.92406e-12 1.43999e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 4.218583984466083e-01 4.218583984463846e-01 2.23710e-13 3.66975e-11 2 -2.492623182774394e+00 -2.492623182777913e+00 3.51941e-12 4.36180e-11 3 -2.741117963504400e+00 -2.741117963503688e+00 7.11875e-13 7.74447e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.833049265985819e+00 -1.833049266000484e+00 1.46649e-11 7.74490e-09 * 2 -2.189928034133016e+00 -2.189928034238721e+00 1.05706e-10 3.39373e-10 3 -8.914799379055258e-01 -8.914799378250563e-01 8.04695e-11 4.20141e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.904455264540808e-01 1.904455264545446e-01 4.63823e-13 2.32497e-10 2 -1.667607933768970e+00 -1.667607933793481e+00 2.45111e-11 3.12413e-09 * 3 -1.468866858730425e+00 -1.468866858720990e+00 9.43534e-12 4.01353e-09 * ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.353660244126191e+00 -1.353660244098773e+00 2.74181e-11 3.88940e-10 2 1.084709810773178e+00 1.084709810772660e+00 5.17808e-13 5.44211e-10 3 -1.486882836768819e+00 -1.486882836771352e+00 2.53331e-12 1.25653e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -8.590615217805646e-01 -8.590615218087470e-01 2.81823e-11 7.23894e-10 2 -1.392542914113496e+00 -1.392542914104389e+00 9.10738e-12 2.36757e-10 3 1.268547367233739e+00 1.268547367294652e+00 6.09135e-11 3.19969e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.246474468210900e-01 4.246474468032284e-01 1.78615e-11 7.32788e-11 2 1.557593938376961e+00 1.557593938384607e+00 7.64588e-12 7.78915e-11 3 1.157019373711543e+00 1.157019373763204e+00 5.16611e-11 2.39087e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.044792779247102e+00 -1.044792779196378e+00 5.07241e-11 3.50736e-10 2 -2.238075672634484e+00 -2.238075672624175e+00 1.03086e-11 5.53035e-10 3 -3.166658208326895e+00 -3.166658208319971e+00 6.92379e-12 2.31469e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 4.035956799507610e-01 4.035956799547018e-01 3.94079e-12 1.23745e-10 2 6.067157020265576e-01 6.067157020315848e-01 5.02720e-12 8.84327e-11 3 1.558408765084197e-01 1.558408765086286e-01 2.08861e-13 8.96593e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.130308206190008e+00 3.130308206178473e+00 1.15352e-11 3.10281e-11 2 2.849030684434790e-01 2.849030684752898e-01 3.18108e-11 7.84145e-10 3 1.090793292336754e+00 1.090793292320184e+00 1.65701e-11 1.92493e-08 * ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.278188908467577e+00 1.278188908477614e+00 1.00375e-11 2.04065e-10 2 2.095667313951113e+00 2.095667313955958e+00 4.84546e-12 2.25910e-10 3 1.397287199891232e+00 1.397287199892608e+00 1.37579e-12 1.53741e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.067681297691860e+00 -2.067681297700699e+00 8.83871e-12 8.86842e-11 2 -5.587532531648698e-01 -5.587532531930838e-01 2.82140e-11 1.14905e-10 3 3.623924523091411e-01 3.623924523487697e-01 3.96286e-11 2.52276e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.604964769311991e+00 1.604964769290637e+00 2.13540e-11 3.83936e-10 2 1.556653956919309e+00 1.556653956841996e+00 7.73135e-11 3.95808e-09 * 3 5.350252201880740e-01 5.350252201810167e-01 7.05724e-12 5.61859e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 4.458605584540765e-01 4.458605584508740e-01 3.20255e-12 3.50696e-10 2 4.777384962742336e-02 4.777384956159020e-02 6.58332e-11 8.87292e-10 3 9.238972697269969e-02 9.238972696587226e-02 6.82743e-12 1.00028e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.689412228780914e-01 6.689412228828302e-01 4.73876e-12 5.43781e-10 2 4.705364543592813e-01 4.705364543743745e-01 1.50931e-11 3.35912e-10 3 -4.757452639971497e-01 -4.757452639975997e-01 4.50029e-13 6.92183e-09 * ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.071146594736170e+00 -1.071146594770693e+00 3.45222e-11 9.02225e-10 2 4.578985893464702e-01 4.578985894012376e-01 5.47674e-11 6.56952e-09 * 3 7.810235329618191e-01 7.810235329333504e-01 2.84688e-11 4.53765e-09 * ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.530931825431342e-01 1.530931825017557e-01 4.13785e-11 2.41862e-09 2 2.405104839368695e+00 2.405104839406293e+00 3.75979e-11 1.74368e-10 3 2.723879838597775e+00 2.723879838619646e+00 2.18709e-11 2.88457e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.248060508083698e-01 -6.248060508171278e-01 8.75799e-12 1.83268e-10 2 6.521153240272165e-01 6.521153240199686e-01 7.24787e-12 6.94115e-11 3 -4.601787566341043e-01 -4.601787566317216e-01 2.38265e-12 1.07461e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.782754261076525e-01 3.782754260828248e-01 2.48278e-11 1.23791e-09 2 4.736039259282450e-01 4.736039260033325e-01 7.50875e-11 3.65832e-11 3 -8.726622549179270e-01 -8.726622549389089e-01 2.09819e-11 3.93094e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.965419168905253e-01 -3.965419169001896e-01 9.66438e-12 2.70661e-10 2 -7.145999623019563e-01 -7.145999622958917e-01 6.06459e-12 3.63856e-10 3 7.434659400825346e-01 7.434659400002375e-01 8.22972e-11 3.07993e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.468469164422013e+00 -1.468469164403152e+00 1.88614e-11 1.96367e-09 2 7.101962987525001e-01 7.101962987526667e-01 1.66533e-13 4.79591e-11 3 -1.173612380755802e+00 -1.173612380827567e+00 7.17650e-11 1.36786e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.495629576540405e+00 1.495629576565116e+00 2.47105e-11 9.74088e-10 2 -3.120638568705488e+00 -3.120638568687585e+00 1.79026e-11 6.28702e-10 3 4.527255331726773e-02 4.527255330334072e-02 1.39270e-11 1.22806e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.544948153741416e+00 -1.544948153748608e+00 7.19269e-12 1.25933e-09 2 1.436877705093820e+00 1.436877705113367e+00 1.95470e-11 2.85564e-09 3 -3.877365232336433e-01 -3.877365232517268e-01 1.80834e-11 3.17129e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.777745726199801e-01 -3.777745726270943e-01 7.11420e-12 1.07181e-09 2 -8.697952006649482e-01 -8.697952006771906e-01 1.22424e-11 2.99723e-10 3 1.428538862288865e+00 1.428538862379207e+00 9.03417e-11 3.62606e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.378640141788035e-01 -5.378640141619419e-01 1.68616e-11 8.39588e-11 2 5.597143610687886e-02 5.597143614625118e-02 3.93723e-11 4.22873e-10 3 -4.541291069814925e-02 -4.541291072486736e-02 2.67181e-11 5.07832e-09 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 8.215817181381724e-02 8.215817180648202e-02 7.33522e-12 2.34731e-09 2 -9.842965735563560e-01 -9.842965735515476e-01 4.80838e-12 5.87330e-10 3 -7.898660713574948e-02 -7.898660711441488e-02 2.13346e-11 1.18443e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.290590832647663e+00 1.290590832702125e+00 5.44615e-11 3.33342e-10 2 6.007611209432868e-01 6.007611207895464e-01 1.53740e-10 6.03085e-10 3 7.137710620738492e-01 7.137710620688897e-01 4.95948e-12 1.09511e-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 -3.796812324387031e+00 2.10227e-11 1.12600e-10 2 2.537757604291195e-01 2.537757604266960e-01 2.42351e-12 8.04649e-11 3 -4.323427961190655e+00 -4.323427961205913e+00 1.52580e-11 6.87255e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 8.658140526576611e-01 8.658140526454318e-01 1.22293e-11 7.15508e-10 2 6.321261747539195e-01 6.321261747602680e-01 6.34848e-12 9.25325e-11 3 -8.464835703446865e-01 -8.464835703907303e-01 4.60438e-11 1.01542e-09 ----------------------------------------------------------------------------------------------------- 3 Pt 1 4.602181515161568e+00 4.602181515135957e+00 2.56115e-11 1.49977e-10 2 7.003127477650453e-01 7.003127477443226e-01 2.07226e-11 1.61711e-10 3 5.426011936312050e+00 5.426011936283516e+00 2.85336e-11 5.50502e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 3.134682918497561e-01 3.134682918309746e-01 1.87815e-11 1.86430e-10 2 3.357872298439494e-01 3.357872298301847e-01 1.37648e-11 3.90329e-10 3 1.234190690067923e+00 1.234190690062881e+00 5.04197e-12 3.93419e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -9.786940879489662e-01 -9.786940879379947e-01 1.09714e-11 7.06887e-10 2 7.561142719424945e-01 7.561142719677785e-01 2.52840e-11 2.27358e-10 3 1.658856293720908e-01 1.658856293576307e-01 1.44601e-11 9.63604e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -7.357662515611322e-01 -7.357662515612893e-01 1.57097e-13 8.25304e-11 2 8.736232499694206e-02 8.736232498042021e-02 1.65219e-11 5.97135e-10 3 1.715043196278587e+00 1.715043196314251e+00 3.56639e-11 2.95144e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.138442343904435e+00 -1.138442343933464e+00 2.90294e-11 1.00548e-08 * 2 1.572241675921647e+00 1.572241675942607e+00 2.09595e-11 9.95957e-11 3 3.475957272480693e-01 3.475957272241569e-01 2.39123e-11 1.30065e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 2.403095474240952e+00 2.403095474139623e+00 1.01329e-10 5.62733e-10 2 -1.809626201132942e+00 -1.809626201240790e+00 1.07848e-10 3.24980e-10 3 9.734160761495333e-01 9.734160762007342e-01 5.12009e-11 8.49439e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 5.989768258755931e-01 5.989768258592668e-01 1.63263e-11 1.89964e-10 2 -3.917859881625425e-01 -3.917859881768925e-01 1.43501e-11 2.21597e-10 3 1.029624916833348e+00 1.029624916862706e+00 2.93576e-11 3.59565e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 1.364490734645615e+00 1.364490734684480e+00 3.88656e-11 8.61229e-11 2 2.049480253502725e+00 2.049480253535304e+00 3.25784e-11 3.62593e-10 3 -3.374006098734601e+00 -3.374006098722528e+00 1.20730e-11 7.15950e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -3.681571046932754e+00 -3.681571047037154e+00 1.04400e-10 1.71721e-09 2 -6.620371016458920e+00 -6.620371015906525e+00 5.52395e-10 2.64829e-09 * 3 2.477986156535682e+00 2.477986156622258e+00 8.65756e-11 9.91955e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -2.954653725986389e+00 -2.954653725965063e+00 2.13265e-11 1.77828e-10 2 6.472871544833968e-01 6.472871545074620e-01 2.40652e-11 6.61037e-10 3 1.866137111913758e+00 1.866137111864841e+00 4.89175e-11 2.02109e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 7.529785398860837e-02 7.529785398339997e-02 5.20840e-12 4.33731e-10 2 -2.280942469498103e+00 -2.280942469520297e+00 2.21942e-11 1.11489e-09 3 -3.274087554473458e+00 -3.274087554469900e+00 3.55804e-12 1.95912e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 3.069676174534546e-01 3.069676174549629e-01 1.50824e-12 7.69732e-09 * 2 4.848509133765603e-01 4.848509133789716e-01 2.41129e-12 7.44756e-11 3 1.036864247691329e+00 1.036864247707116e+00 1.57878e-11 2.09994e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -5.912273743565600e-01 -5.912273743348766e-01 2.16834e-11 2.74181e-09 * 2 -1.071266969368539e+00 -1.071266969367846e+00 6.92335e-13 2.38484e-10 3 -2.073671925884909e-01 -2.073671925919216e-01 3.43073e-12 3.77759e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 2.869749222768269e+00 2.869749222808945e+00 4.06759e-11 7.01795e-08 * 2 4.285630730234486e+00 4.285630730262479e+00 2.79927e-11 2.70057e-10 3 2.079788363032341e-01 2.079788360570503e-01 2.46184e-10 2.85235e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.225559479044496e+00 1.225559479092450e+00 4.79541e-11 1.23497e-10 2 3.189577695781271e-01 3.189577695225665e-01 5.55606e-11 6.02025e-11 3 -8.681687801867419e-01 -8.681687802033897e-01 1.66478e-11 1.75748e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -8.301830909068258e+00 -8.301830909048890e+00 1.93676e-11 4.41251e-10 2 -1.243031294573969e+00 -1.243031294530542e+00 4.34268e-11 3.18384e-10 3 -1.209038132677799e+01 -1.209038132696623e+01 1.88244e-10 5.05759e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -3.302058770004719e+00 -3.302058770036838e+00 3.21188e-11 1.00767e-09 2 -3.561653481370192e-01 -3.561653481609331e-01 2.39139e-11 1.59454e-10 3 2.793131202743619e+00 2.793131202804455e+00 6.08358e-11 1.74032e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -2.312729495375354e+00 -2.312729495361282e+00 1.40719e-11 1.82579e-10 2 -1.204093259922595e+00 -1.204093259898859e+00 2.37361e-11 1.91013e-10 3 3.286303088752217e+00 3.286303088812961e+00 6.07439e-11 7.82537e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.894381698916407e+00 2.894381698999424e+00 8.30176e-11 1.32659e-09 2 -2.765179943551772e+00 -2.765179943550789e+00 9.82769e-13 1.03218e-09 3 -5.251839809512068e+00 -5.251839809523954e+00 1.18856e-11 5.44817e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 2.338331923207397e+00 2.338331923288524e+00 8.11271e-11 1.82363e-10 2 9.241580178033816e+00 9.241580178016388e+00 1.74278e-11 2.74644e-09 * 3 -8.668351163345694e+00 -8.668351163324752e+00 2.09415e-11 2.82803e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -2.632517076094205e-02 -2.632517075170738e-02 9.23468e-12 2.03485e-10 2 -7.347303317053171e+00 -7.347303317038683e+00 1.44880e-11 1.27271e-10 3 6.991253581998626e+00 6.991253581969976e+00 2.86500e-11 3.59395e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 8.567000252710217e+00 8.567000252650667e+00 5.95506e-11 1.51815e-09 2 -1.223160788161717e+00 -1.223160788120425e+00 4.12923e-11 6.20443e-10 3 1.014017396322207e+01 1.014017396301302e+01 2.09051e-10 4.62018e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -5.008172435840253e+00 -5.008172435647896e+00 1.92357e-10 1.20066e-09 2 -7.203443374214519e+00 -7.203443374217550e+00 3.03135e-12 3.23896e-10 3 -7.284462607714648e+00 -7.284462607651387e+00 6.32605e-11 2.62675e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 8.589798902745412e-01 8.589798902422913e-01 3.22500e-11 2.58411e-10 2 6.466854453739704e+00 6.466854453678135e+00 6.15694e-11 2.14420e-10 3 4.491137871979816e-01 4.491137870288696e-01 1.69112e-10 1.11467e-09 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -2.479092058482535e+00 -2.479092058527144e+00 4.46092e-11 4.33575e-10 2 3.618062552410352e+00 3.618062552411397e+00 1.04494e-12 1.01465e-09 3 4.612642843776991e+00 4.612642844249623e+00 4.72633e-10 1.18276e-09 ----------------------------------------------------------------------------------------------------- 28 Pt 1 3.616212658814252e+00 3.616212658838824e+00 2.45723e-11 1.90302e-10 2 3.530380798268687e+00 3.530380798340667e+00 7.19806e-11 4.22362e-10 3 3.205054167548319e+00 3.205054167531808e+00 1.65112e-11 1.42416e-09 ----------------------------------------------------------------------------------------------------- 29 Pt 1 2.904218609938890e+00 2.904218609886670e+00 5.22200e-11 4.40419e-10 2 -1.315174017460280e+00 -1.315174017427167e+00 3.31135e-11 5.05702e-10 3 -1.271565835122743e+00 -1.271565835165764e+00 4.30216e-11 4.42731e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -5.635022811299735e-02 -5.635022808553917e-02 2.74582e-11 5.89438e-11 2 6.681564159938150e-01 6.681564160015868e-01 7.77178e-12 5.26733e-11 3 -5.453854055205335e-01 -5.453854054937264e-01 2.68071e-11 2.01595e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 2.592031364810304e+00 2.592031364912723e+00 1.02419e-10 2.08464e-10 2 -4.773111587161283e+00 -4.773111587169186e+00 7.90301e-12 5.14460e-10 3 2.107598698345167e-01 2.107598699018208e-01 6.73041e-11 4.59595e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -3.033031243656675e+00 -3.033031243618244e+00 3.84315e-11 1.50609e-10 2 3.955694169582584e+00 3.955694169528966e+00 5.36180e-11 2.97435e-10 3 -1.636397242676340e-01 -1.636397242644068e-01 3.22714e-12 3.32632e-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 -7.662637526979305e-02 1.18726e-11 1.12131e-10 2 -2.087862296909359e+00 -2.087862296903882e+00 5.47651e-12 8.90683e-11 3 -1.733472115632007e+00 -1.733472115648656e+00 1.66489e-11 1.15331e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 1.184589633626191e+00 1.184589633619336e+00 6.85585e-12 2.10174e-10 2 -1.724736290545728e+00 -1.724736290530137e+00 1.55911e-11 3.71561e-10 3 -8.296478962863859e-01 -8.296478962802356e-01 6.15030e-12 1.02016e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -6.081418782522309e+00 -6.081418782594468e+00 7.21583e-11 5.39870e-11 2 -1.635197086119155e+00 -1.635197086125248e+00 6.09268e-12 9.41529e-11 3 1.897555493899802e+00 1.897555493899757e+00 4.52971e-14 1.70887e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -3.392611140569477e+00 -3.392611140636881e+00 6.74043e-11 4.45170e-10 2 3.076496582313741e+00 3.076496582349139e+00 3.53979e-11 4.31382e-10 3 3.154050078932908e+00 3.154050078950963e+00 1.80558e-11 2.64029e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 4.334880575447990e+00 4.334880575444800e+00 3.18945e-12 2.07764e-10 2 6.756097506685012e-01 6.756097506473122e-01 2.11889e-11 5.55427e-10 3 -4.360815886414420e+00 -4.360815886399144e+00 1.52758e-11 1.53960e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.013087071359512e+00 -1.013087071439464e+00 7.99527e-11 2.18191e-10 2 -3.343512954254291e-02 -3.343512951711596e-02 2.54270e-11 1.87501e-09 3 7.373969297939865e-01 7.373969298212898e-01 2.73033e-11 1.84342e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 5.435136210879158e-01 5.435136210307461e-01 5.71697e-11 2.00191e-10 2 7.656709706451110e-01 7.656709706253652e-01 1.97459e-11 3.71040e-10 3 -1.955018148152223e-01 -1.955018148251280e-01 9.90569e-12 5.48229e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 5.564588976466289e-01 5.564588976553534e-01 8.72447e-12 2.48246e-10 2 -1.065151529184476e+00 -1.065151529119039e+00 6.54370e-11 1.45588e-10 3 -2.741062097924837e+00 -2.741062097920932e+00 3.90488e-12 3.30584e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -8.634718134875669e-02 -8.634718129786426e-02 5.08924e-11 6.78175e-09 * 2 6.555218533685675e-01 6.555218533397746e-01 2.87929e-11 3.47995e-10 3 9.737443301039027e-01 9.737443301179369e-01 1.40342e-11 4.48032e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 3.731291915512327e-01 3.731291915931701e-01 4.19374e-11 3.78102e-10 2 -1.358502581252350e+00 -1.358502581237504e+00 1.48457e-11 1.95976e-10 3 1.517756645567012e+00 1.517756645622384e+00 5.53717e-11 1.09312e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 2.947958572127833e+00 2.947958572093128e+00 3.47047e-11 3.69757e-10 2 4.059243227983180e+00 4.059243228010118e+00 2.69376e-11 5.09620e-10 3 -1.071096968181021e+00 -1.071096967206609e+00 9.74412e-10 1.74591e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -9.219400265986424e-01 -9.219400266282831e-01 2.96407e-11 1.25079e-10 2 4.010391591484894e-01 4.010391591097633e-01 3.87261e-11 1.22992e-08 * 3 -1.229310569830386e+00 -1.229310569818103e+00 1.22833e-11 8.86207e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 1.969917164485072e-01 1.969917164334759e-01 1.50313e-11 1.59847e-09 2 1.836831852306207e+00 1.836831852305637e+00 5.69989e-13 7.18124e-10 3 -9.334915824510175e-01 -9.334915824468203e-01 4.19720e-12 1.39434e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -9.187006300593099e-01 -9.187006300296159e-01 2.96940e-11 1.71326e-10 2 -3.798996261852348e-01 -3.798996261963690e-01 1.11341e-11 3.29394e-11 3 5.398050176384166e-01 5.398050176883362e-01 4.99196e-11 1.19036e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 4.202824516759044e+00 4.202824516809293e+00 5.02487e-11 6.46516e-10 2 -2.653488298200502e+00 -2.653488298179540e+00 2.09623e-11 4.66210e-10 3 -2.377478422646826e+00 -2.377478422599162e+00 4.76645e-11 4.52667e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -3.378633317428827e+00 -3.378633317342296e+00 8.65312e-11 2.62778e-10 2 3.420080541769541e+00 3.420080541713500e+00 5.60405e-11 4.64365e-10 3 -2.825467547824419e+00 -2.825467547877136e+00 5.27174e-11 4.34424e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 7.124898673686254e-01 7.124898673700316e-01 1.40621e-12 5.04622e-11 2 2.761453209521839e-01 2.761453209208223e-01 3.13616e-11 1.12167e-09 3 4.491728305220955e-01 4.491728305390553e-01 1.69598e-11 1.50246e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -2.269339726306113e+00 -2.269339726314534e+00 8.42171e-12 9.60526e-10 2 3.817897804926635e-01 3.817897802535739e-01 2.39090e-10 1.98509e-10 3 1.560741520654017e+00 1.560741520670915e+00 1.68987e-11 6.59384e-11 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.031865618936462e+00 1.031865618976391e+00 3.99289e-11 7.98599e-11 2 -1.274161674743583e-01 -1.274161674811461e-01 6.78776e-12 5.00473e-10 3 -5.446620260882153e-01 -5.446620260871546e-01 1.06071e-12 3.98242e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -6.503637402733504e-01 -6.503637402881131e-01 1.47626e-11 2.36182e-10 2 1.110198871821125e+00 1.110198871912145e+00 9.10194e-11 1.16359e-10 3 -2.037110138170942e-01 -2.037110139015052e-01 8.44110e-11 2.12159e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.294959001581299e+00 2.294959001654892e+00 7.35931e-11 4.04658e-10 2 -2.662652142627023e+00 -2.662652142585562e+00 4.14611e-11 4.58795e-10 3 3.122429906407676e+00 3.122429906407438e+00 2.38476e-13 1.09452e-09 ----------------------------------------------------------------------------------------------------- 22 Pt 1 2.164576796188347e+00 2.164576796183256e+00 5.09148e-12 3.65906e-10 2 -1.100020863788529e-01 -1.100020862506314e-01 1.28222e-10 8.86583e-11 3 8.371018702189693e-01 8.371018701130744e-01 1.05895e-10 6.56763e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.222768373434507e+00 1.222768373375985e+00 5.85221e-11 6.48877e-11 2 -1.633028722918236e+00 -1.633028722900004e+00 1.82316e-11 1.03426e-10 3 -3.391788972742166e-01 -3.391788974327506e-01 1.58534e-10 2.20456e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -3.877131143345879e+00 -3.877131143323386e+00 2.24936e-11 7.62076e-10 2 6.839114179902800e-01 6.839114180181269e-01 2.78469e-11 1.23176e-09 3 1.198785927798211e+00 1.198785927662176e+00 1.36035e-10 5.95500e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 2.609075666209287e-01 2.609075664213865e-01 1.99542e-10 4.07453e-10 2 -2.216196775858404e+00 -2.216196776051816e+00 1.93412e-10 1.83601e-09 3 -1.415525976224459e+00 -1.415525976475491e+00 2.51033e-10 8.98032e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 8.295235449035206e-01 8.295235448978379e-01 5.68279e-12 2.12126e-09 2 -1.042768671329147e+00 -1.042768671348359e+00 1.92120e-11 2.38804e-09 * 3 7.190930063657011e-01 7.190930063594086e-01 6.29241e-12 1.96414e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -9.388122506210070e-01 -9.388122506361255e-01 1.51185e-11 2.16829e-11 2 -1.519069324223514e+00 -1.519069324139914e+00 8.35998e-11 2.63251e-10 3 -1.387897264560794e+00 -1.387897264533414e+00 2.73803e-11 1.13663e-08 * ----------------------------------------------------------------------------------------------------- 28 Pt 1 3.783087222240693e-01 3.783087222209987e-01 3.07060e-12 4.48662e-10 2 6.977895985583819e-01 6.977895985311778e-01 2.72040e-11 4.49153e-11 3 9.767862172439317e-01 9.767862172543327e-01 1.04010e-11 1.34065e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.733622373659159e+00 -1.733622373403708e+00 2.55452e-10 6.36189e-09 * 2 -6.396982330571211e-01 -6.396982321890416e-01 8.68079e-10 1.61969e-10 3 4.050624907386073e+00 4.050624907003105e+00 3.82968e-10 1.71369e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -6.892382387407604e-02 -6.892382390934336e-02 3.52673e-11 2.37311e-10 2 7.947015207004855e-01 7.947015206685670e-01 3.19185e-11 1.09249e-10 3 1.047515245931957e+00 1.047515245921316e+00 1.06415e-11 3.49485e-09 * ----------------------------------------------------------------------------------------------------- 31 Pt 1 7.926654247040861e-01 7.926654247316073e-01 2.75212e-11 8.86577e-11 2 1.558468714102438e+00 1.558468714115067e+00 1.26297e-11 2.75293e-10 3 -2.451248736377606e-01 -2.451248736064454e-01 3.13152e-11 1.12590e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.379145942567155e+00 1.379145942545279e+00 2.18763e-11 1.03854e-09 2 4.956057989851082e-01 4.956057988867595e-01 9.83487e-11 8.93690e-10 3 -3.491149748555770e-01 -3.491149748465178e-01 9.05920e-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.