!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 Supported species : Cu Fe Ni 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 = Cu | a0 = 3.6149253845214844 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.223684308584366e-01 3.223684308910897e-01 3.26530e-11 8.04373e-11 2 -6.317193543195973e-03 -6.317193564676248e-03 2.14803e-11 4.38713e-10 3 -4.279686347518958e-01 -4.279686347750589e-01 2.31631e-11 1.25674e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.088082388283939e-01 -5.088082387897247e-01 3.86692e-11 9.95804e-10 2 6.597595305345993e-01 6.597595305401092e-01 5.50981e-12 5.97396e-10 3 9.449551712246047e-01 9.449551712213473e-01 3.25739e-12 3.65280e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.817661123064109e+00 1.817661123073842e+00 9.73310e-12 1.21621e-10 2 1.386466431635839e-01 1.386466431434897e-01 2.00942e-11 2.91735e-09 * 3 -1.143092565457055e+00 -1.143092565419552e+00 3.75033e-11 2.32971e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 4.973934690533212e-01 4.973934690958288e-01 4.25076e-11 6.21008e-10 2 5.949291041030936e-01 5.949291041960439e-01 9.29503e-11 8.48162e-10 3 6.225065179593725e-01 6.225065180389615e-01 7.95890e-11 9.59828e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.034253134376207e-01 -1.034253134005779e-01 3.70428e-11 1.08857e-10 2 2.554517635545575e-01 2.554517633283689e-01 2.26189e-10 1.94962e-10 3 3.559654790147313e-01 3.559654789973148e-01 1.74165e-11 5.89617e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.556514762124101e-01 -9.556514762208822e-01 8.47211e-12 4.46284e-11 2 4.403668090023400e-01 4.403668090395205e-01 3.71805e-11 9.06577e-11 3 9.026934630821662e-01 9.026934630817447e-01 4.21552e-13 3.90485e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.725627232805451e+00 1.725627232695336e+00 1.10115e-10 2.29107e-10 2 -2.822916279362607e+00 -2.822916279305659e+00 5.69482e-11 9.67034e-10 3 -3.570994434257257e+00 -3.570994434203273e+00 5.39839e-11 2.43785e-09 * ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.542350537041882e+00 -2.542350537054471e+00 1.25882e-11 2.54191e-09 * 2 -5.956392792049839e-01 -5.956392791256324e-01 7.93515e-11 3.34813e-10 3 -6.514711384545948e-01 -6.514711384615518e-01 6.95699e-12 3.05182e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 8.879797417500981e-02 8.879797423250733e-02 5.74975e-11 9.08845e-11 2 -2.611759269401353e+00 -2.611759269463174e+00 6.18208e-11 2.31784e-10 3 -2.334474713909644e+00 -2.334474713967889e+00 5.82450e-11 1.92115e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.256440188919796e+00 -1.256440188909012e+00 1.07836e-11 2.74030e-10 2 1.352275681777244e+00 1.352275681720152e+00 5.70919e-11 3.86509e-10 3 -1.830894214006785e+00 -1.830894214009587e+00 2.80176e-12 4.90495e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.648472338701689e-01 -3.648472338428193e-01 2.73497e-11 1.73260e-10 2 -2.151119638502080e+00 -2.151119638412424e+00 8.96554e-11 3.47777e-10 3 1.415358648493377e+00 1.415358648614193e+00 1.20816e-10 9.71498e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.048615904076634e-01 2.048615903900627e-01 1.76007e-11 9.05434e-10 2 2.758763819448696e+00 2.758763819564627e+00 1.15932e-10 2.05939e-10 3 1.879682516262427e+00 1.879682516338973e+00 7.65459e-11 1.93329e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.314745704924419e+00 -1.314745704831621e+00 9.27982e-11 2.99378e-10 2 -2.566552094905791e+00 -2.566552094856880e+00 4.89107e-11 2.99750e-10 3 -3.721615637518095e+00 -3.721615637533966e+00 1.58704e-11 3.37203e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.573816871299960e-01 2.573816870046546e-01 1.25341e-10 4.89488e-11 2 8.792308183130404e-01 8.792308182539841e-01 5.90563e-11 2.62547e-10 3 -2.174583940264939e-01 -2.174583940340257e-01 7.53181e-12 1.69455e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.430833652504502e+00 3.430833652261046e+00 2.43455e-10 3.66397e-10 2 -5.119143106012106e-01 -5.119143105898510e-01 1.13596e-11 4.12276e-10 3 2.247195092424301e+00 2.247195092519530e+00 9.52296e-11 3.27788e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.238763987862498e+00 1.238763987884879e+00 2.23803e-11 7.34484e-10 2 2.474859411409485e+00 2.474859411513835e+00 1.04351e-10 1.11806e-10 3 1.818897792428568e+00 1.818897792387559e+00 4.10088e-11 3.12994e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.792436774013733e+00 -1.792436774046311e+00 3.25786e-11 1.99218e-10 2 -8.784941760411973e-01 -8.784941760351446e-01 6.05271e-12 1.88038e-10 3 7.573592645244186e-01 7.573592646366691e-01 1.12251e-10 2.52733e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 2.081811619720289e+00 2.081811619852852e+00 1.32563e-10 7.57946e-10 2 1.800378722926724e+00 1.800378722985200e+00 5.84754e-11 2.02949e-09 * 3 3.795217089532077e-01 3.795217089305655e-01 2.26422e-11 3.10974e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.326874232205593e-01 5.326874232247564e-01 4.19709e-12 3.18310e-10 2 6.380033608209903e-01 6.380033608404231e-01 1.94328e-11 3.25086e-10 3 -6.262995847067930e-01 -6.262995846650267e-01 4.17664e-11 4.06873e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.059112300419691e-01 6.059112300375362e-01 4.43290e-12 3.10527e-10 2 6.106297223241370e-01 6.106297224193051e-01 9.51681e-11 1.17799e-10 3 -4.557824829850939e-01 -4.557824829489888e-01 3.61051e-11 2.48162e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.236096909322670e+00 -2.236096909326372e+00 3.70193e-12 8.59668e-10 2 2.653652610278313e-01 2.653652610747321e-01 4.69009e-11 1.58797e-10 3 2.093539745228885e+00 2.093539745157294e+00 7.15907e-11 4.30722e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 6.549616587392181e-01 6.549616587215871e-01 1.76310e-11 2.04654e-09 * 2 2.551657722316019e+00 2.551657722316194e+00 1.74971e-13 4.75474e-10 3 2.438593764496205e+00 2.438593764502337e+00 6.13110e-12 1.27929e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.535824852439601e-01 -7.535824852293566e-01 1.46035e-11 3.00636e-10 2 6.657767363154241e-01 6.657767363080215e-01 7.40263e-12 9.64591e-11 3 -5.750119912119217e-01 -5.750119911791602e-01 3.27615e-11 1.39487e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.240283392631002e-03 6.240283337834236e-03 5.47968e-11 1.87386e-10 2 -3.176026192255177e-02 -3.176026191194963e-02 1.06021e-11 1.39614e-10 3 -1.127501911112955e+00 -1.127501911121737e+00 8.78164e-12 1.39114e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.387930779603116e-01 -7.387930780626262e-01 1.02315e-10 5.03421e-10 2 -1.064234109873821e+00 -1.064234109868139e+00 5.68168e-12 2.21038e-10 3 6.796558296863390e-01 6.796558298346606e-01 1.48322e-10 5.00228e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.153233366299315e+00 -1.153233366268809e+00 3.05063e-11 1.36272e-09 2 1.976644346667436e+00 1.976644346675497e+00 8.06044e-12 3.49460e-11 3 -2.531129765868362e+00 -2.531129765864165e+00 4.19753e-12 4.50434e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.537189996718112e+00 1.537189996624712e+00 9.34006e-11 6.52470e-10 2 -4.784145563465973e+00 -4.784145563397495e+00 6.84786e-11 4.74514e-10 3 1.351826564831185e+00 1.351826564775358e+00 5.58271e-11 2.89113e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.643771841323339e+00 -1.643771841457458e+00 1.34119e-10 5.84060e-10 2 1.596843539940364e+00 1.596843539910618e+00 2.97451e-11 4.13369e-10 3 -1.844722225185466e-01 -1.844722225891786e-01 7.06320e-11 2.63398e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.687663994121912e-01 -4.687663994991916e-01 8.70005e-11 3.53051e-10 2 -1.152231669893839e+00 -1.152231669877889e+00 1.59492e-11 7.38977e-10 3 9.270604252238019e-01 9.270604252381788e-01 1.43768e-11 5.25915e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.482879324048558e-01 -6.482879323532014e-01 5.16545e-11 2.35290e-10 2 4.549519156297584e-02 4.549519153483461e-02 2.81412e-11 3.28458e-09 * 3 -7.090351837968645e-01 -7.090351837686727e-01 2.81918e-11 2.90295e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 3.056925978743056e-01 3.056925977834779e-01 9.08277e-11 1.75322e-10 2 -1.409647365931959e+00 -1.409647365999593e+00 6.76337e-11 6.26086e-11 3 1.799275042924573e-01 1.799275042533092e-01 3.91481e-11 1.35769e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.173053521646997e+00 1.173053521665165e+00 1.81681e-11 3.19697e-10 2 8.816530274420247e-01 8.816530274890987e-01 4.70740e-11 8.87377e-10 3 1.112463386456310e+00 1.112463386367851e+00 8.84595e-11 3.37786e-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 = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 8.78113e-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 = Fe | a0 = 3.6583648681640644 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 2.985931938260099e-01 2.985931938640429e-01 3.80331e-11 1.34939e-10 2 -7.704253862876541e-02 -7.704253858767521e-02 4.10902e-11 1.22684e-10 3 5.119510282404444e-02 5.119510284024623e-02 1.62018e-11 4.12531e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.615532365528972e+00 -1.615532365555741e+00 2.67686e-11 3.02646e-10 2 8.838630514056077e-02 8.838630529564902e-02 1.55088e-10 2.62114e-10 3 4.092207582482804e-01 4.092207582664132e-01 1.81329e-11 3.10533e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.500843173705444e-01 -6.500843173328079e-01 3.77365e-11 3.31636e-11 2 4.675459935552333e-01 4.675459935635115e-01 8.27821e-12 5.81019e-10 3 -1.045830289436152e-01 -1.045830289710056e-01 2.73904e-11 3.03637e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 9.050057123804979e-01 9.050057124273649e-01 4.68671e-11 7.87735e-10 2 2.676749966664731e-01 2.676749966272473e-01 3.92258e-11 1.32919e-09 3 5.728079907998194e-01 5.728079907501840e-01 4.96354e-11 2.44481e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.376065690400334e-01 2.376065690368005e-01 3.23294e-12 2.47322e-10 2 3.395647636455436e-01 3.395647637553773e-01 1.09834e-10 2.02796e-10 3 6.877559594384880e-01 6.877559593617626e-01 7.67254e-11 1.38398e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.714394938689000e-01 -1.714394938741144e-01 5.21436e-12 1.36044e-10 2 3.881617089148775e-01 3.881617088914870e-01 2.33905e-11 6.38094e-10 3 -9.128192547652240e-01 -9.128192547593956e-01 5.82834e-12 1.36448e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.937648288694541e-01 -4.937648288715611e-01 2.10704e-12 1.13151e-10 2 -3.518617200370344e-01 -3.518617200150371e-01 2.19972e-11 4.24835e-10 3 9.879809935173981e-01 9.879809935145504e-01 2.84772e-12 3.78247e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -7.157985314580997e-01 -7.157985313443989e-01 1.13701e-10 4.54779e-10 2 1.313342772688070e+00 1.313342772561640e+00 1.26430e-10 4.15046e-10 3 -2.279363830103885e+00 -2.279363830123684e+00 1.97993e-11 7.54274e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.917574114875592e-01 8.917574114560798e-01 3.14794e-11 5.23696e-11 2 -2.097294364896182e-01 -2.097294366119200e-01 1.22302e-10 1.98228e-10 3 5.666381259687820e-01 5.666381259951254e-01 2.63434e-11 5.33444e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 6.107051878544996e-01 6.107051879601085e-01 1.05609e-10 9.78605e-11 2 -7.904696375483736e-01 -7.904696376784190e-01 1.30045e-10 4.11181e-10 3 6.448108589789681e-01 6.448108590227157e-01 4.37477e-11 1.27305e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.384965044101515e-01 2.384965044302921e-01 2.01406e-11 7.25498e-10 2 3.724782731176930e-01 3.724782731032109e-01 1.44821e-11 3.92797e-10 3 5.523599909194395e-01 5.523599908375999e-01 8.18396e-11 3.77833e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.801610890295143e-01 1.801610890271828e-01 2.33144e-12 5.85506e-11 2 -6.100519694368889e-01 -6.100519695105521e-01 7.36632e-11 1.70345e-09 * 3 4.319958731107126e-01 4.319958731253749e-01 1.46623e-11 7.49061e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.322825367060691e-02 -2.322825371945091e-02 4.88440e-11 2.99575e-10 2 1.345099963412527e+00 1.345099963486969e+00 7.44418e-11 2.17513e-10 3 -6.911590081652501e-01 -6.911590081620171e-01 3.23297e-12 1.71590e-09 * ----------------------------------------------------------------------------------------------------- 14 Fe 1 -6.992133227054705e-01 -6.992133226889630e-01 1.65076e-11 1.21291e-10 2 -1.078012818927822e+00 -1.078012818907203e+00 2.06195e-11 3.07016e-10 3 7.761025975511923e-01 7.761025975736803e-01 2.24880e-11 2.20780e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.504420980248557e+00 1.504420980214561e+00 3.39961e-11 4.41670e-10 2 8.946505380226447e-01 8.946505379803249e-01 4.23198e-11 2.18116e-10 3 6.592128523394146e-01 6.592128524215913e-01 8.21767e-11 5.38861e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -7.782115225029620e-01 -7.782115224682310e-01 3.47310e-11 2.46387e-10 2 2.725723306263899e-01 2.725723306311237e-01 4.73382e-12 3.71302e-10 3 -6.974424632537134e-01 -6.974424633809048e-01 1.27191e-10 3.65140e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.028091763293751e-01 9.028091763351253e-01 5.75018e-12 1.35995e-10 2 8.495718848923776e-01 8.495718848925640e-01 1.86406e-13 5.27285e-10 3 1.261037274303719e-01 1.261037274452443e-01 1.48724e-11 1.87226e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.037261712521167e-01 -7.037261712351889e-01 1.69278e-11 5.41013e-10 2 -3.081664764330155e-01 -3.081664764524769e-01 1.94614e-11 1.37521e-10 3 -7.229780615709843e-01 -7.229780614518795e-01 1.19105e-10 3.08438e-09 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.047631344596629e+00 -1.047631344508714e+00 8.79148e-11 2.02930e-10 2 -3.622269277129060e-01 -3.622269277244500e-01 1.15440e-11 3.26814e-10 3 -7.386552105771905e-01 -7.386552105650598e-01 1.21307e-11 3.79333e-11 ----------------------------------------------------------------------------------------------------- 20 Fe 1 5.488793022135173e-01 5.488793021449244e-01 6.85929e-11 7.00750e-10 2 2.071656931724751e-01 2.071656931682130e-01 4.26212e-12 2.63651e-10 3 -8.071085401291377e-01 -8.071085402013495e-01 7.22118e-11 8.73775e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.287261555911534e-01 -3.287261553426907e-01 2.48463e-10 6.30512e-10 2 -3.066428133996520e+00 -3.066428133901411e+00 9.51097e-11 8.77827e-11 3 1.850896887567477e+00 1.850896887598007e+00 3.05291e-11 2.67372e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.669124140300367e+00 2.669124140336903e+00 3.65366e-11 2.31981e-10 2 -5.759388009357516e-01 -5.759388008667573e-01 6.89943e-11 4.93662e-11 3 -2.742952806202524e-01 -2.742952806444923e-01 2.42399e-11 3.28853e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -8.106750168976341e-01 -8.106750169479472e-01 5.03131e-11 2.70022e-10 2 6.998209296716714e-01 6.998209296640127e-01 7.65876e-12 2.05349e-10 3 -8.218669009841565e-01 -8.218669009527928e-01 3.13637e-11 1.56539e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.180656623855952e-01 7.180656624127011e-01 2.71059e-11 1.14402e-10 2 1.136073266846368e+00 1.136073266704008e+00 1.42361e-10 7.65608e-10 3 1.037248918010153e+00 1.037248918060358e+00 5.02054e-11 1.69273e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 1.129867488697732e+00 1.129867488964444e+00 2.66713e-10 1.34521e-09 2 -5.234811973135058e-01 -5.234811973583358e-01 4.48299e-11 1.32111e-09 3 5.071539920145784e-01 5.071539920008744e-01 1.37040e-11 1.49122e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.119135870108387e+00 -1.119135870122588e+00 1.42015e-11 4.90250e-10 2 -4.569828317147160e-01 -4.569828317352205e-01 2.05045e-11 1.01052e-09 3 -2.586626802800647e+00 -2.586626802732281e+00 6.83658e-11 1.34320e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.946684091274974e+00 -1.946684091260348e+00 1.46261e-11 2.10058e-10 2 -1.319676724879421e+00 -1.319676724900323e+00 2.09022e-11 1.90395e-10 3 -3.541619935336811e-01 -3.541619935234475e-01 1.02336e-11 1.63821e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.775978658318035e-01 2.775978658879805e-01 5.61770e-11 6.71814e-11 2 -5.921984899498638e-01 -5.921984899403149e-01 9.54892e-12 2.46012e-10 3 -1.358752046285087e-02 -1.358752049423537e-02 3.13845e-11 1.29423e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.445354490622803e+00 -1.445354490563077e+00 5.97260e-11 1.45867e-09 2 1.399827325699823e+00 1.399827325810896e+00 1.11073e-10 7.87852e-10 3 5.422660006967789e-01 5.422660006241768e-01 7.26020e-11 3.62786e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.714967928966949e-01 -7.714967930978812e-01 2.01186e-10 1.42938e-09 2 -7.847317565535119e-01 -7.847317564465448e-01 1.06967e-10 4.00874e-10 3 2.150423960193832e-01 2.150423960115705e-01 7.81272e-12 9.50148e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.438354534261743e-01 -6.438354533679944e-01 5.81799e-11 1.27838e-10 2 2.395546416604011e-01 2.395546416192359e-01 4.11652e-11 1.14133e-10 3 -3.021520196134081e-01 -3.021520196080414e-01 5.36665e-12 4.37426e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.851447738606363e+00 2.851447738481677e+00 1.24686e-10 1.01920e-10 2 8.255080728245850e-01 8.255080728054125e-01 1.91726e-11 1.20386e-10 3 6.880068900887126e-01 6.880068901283084e-01 3.95958e-11 1.19032e-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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 2.30980e-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 = Ni | a0 = 3.5200014114379883 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -3.486723734877872e+00 -3.486723734858872e+00 1.89999e-11 2.19970e-09 2 -6.232448124008146e-01 -6.232448123952127e-01 5.60196e-12 3.99575e-10 3 -3.281229372944106e+00 -3.281229372959988e+00 1.58815e-11 5.18329e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -2.355947350342705e+00 -2.355947349638265e+00 7.04440e-10 5.45919e-09 2 7.658481498721148e+00 7.658481499155226e+00 4.34078e-10 4.51262e-10 3 -5.530546318980704e+00 -5.530546318967340e+00 1.33644e-11 1.21956e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.902164188631644e+00 1.902164188230864e+00 4.00780e-10 8.19924e-10 2 -5.326172823204241e+00 -5.326172822498701e+00 7.05541e-10 1.30383e-09 3 7.968034697057784e+00 7.968034697267423e+00 2.09639e-10 6.11449e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 7.365735542612852e-01 7.365735546342219e-01 3.72937e-10 2.58266e-10 2 2.364540753452984e+00 2.364540753430651e+00 2.23328e-11 3.64212e-09 3 -2.800836640770827e-01 -2.800836637073430e-01 3.69740e-10 3.38254e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.421860286761088e+00 2.421860286756318e+00 4.76996e-12 5.86636e-10 2 -1.603879735691507e+00 -1.603879735703716e+00 1.22098e-11 1.57397e-09 3 2.354930593862829e-01 2.354930593866809e-01 3.97987e-13 6.39440e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -9.385080526190194e-01 -9.385080526113820e-01 7.63734e-12 1.01604e-09 2 4.857137681346303e-01 4.857137666317849e-01 1.50285e-09 5.86891e-09 3 7.808004076634858e-01 7.808004081119921e-01 4.48506e-10 4.32966e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -2.935153564822119e-01 -2.935153567036600e-01 2.21448e-10 3.52801e-10 2 -7.955888389098519e-02 -7.955888414905743e-02 2.58072e-10 2.84605e-09 3 7.004720625675314e-01 7.004720622975196e-01 2.70012e-10 2.63311e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.376323303697712e+00 2.376323303857910e+00 1.60199e-10 4.76311e-09 2 1.376230082119988e+00 1.376230082131645e+00 1.16569e-11 1.84633e-09 3 7.730896699543472e-01 7.730896702747406e-01 3.20393e-10 1.31295e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 3.690849309983104e-01 3.690849310861439e-01 8.78335e-11 1.46316e-09 2 -1.953946472141696e+00 -1.953946471971670e+00 1.70026e-10 2.29544e-09 3 2.538680112162294e-01 2.538680112152332e-01 9.96203e-13 1.14593e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.710205814176241e+00 2.710205814686462e+00 5.10220e-10 1.39509e-09 2 1.496048235154954e-01 1.496048232461037e-01 2.69392e-10 1.33153e-09 3 -9.707795415695095e-01 -9.707795417883517e-01 2.18842e-10 2.61464e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -3.553667165626810e+00 -3.553667163468798e+00 2.15801e-09 2.41564e-09 2 -2.142778958855684e+00 -2.142778958595235e+00 2.60449e-10 4.48901e-09 3 -1.508586011229515e+00 -1.508586010407234e+00 8.22281e-10 2.98942e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.585608533496969e+00 -2.585608533514423e+00 1.74549e-11 1.51997e-09 2 -3.473341059574633e-01 -3.473341061980579e-01 2.40595e-10 2.80923e-09 3 1.629645676578725e+00 1.629645675642875e+00 9.35850e-10 1.76974e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 7.225401343824108e-01 7.225401345168615e-01 1.34451e-10 1.62339e-10 2 1.067316181796852e+00 1.067316180361180e+00 1.43567e-09 1.99649e-09 3 5.323235779619233e-01 5.323235757566949e-01 2.20523e-09 8.07319e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -2.715948677353408e-01 -2.715948678481966e-01 1.12856e-10 3.11770e-07 * 2 5.323913893554277e-01 5.323913893953522e-01 3.99245e-11 1.01959e-09 3 -1.324591384378806e+00 -1.324591384605285e+00 2.26480e-10 4.61247e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.234240915399928e+00 4.234240914573943e+00 8.25986e-10 5.55417e-10 2 -7.491142385210697e+00 -7.491142385204254e+00 6.44285e-12 5.90661e-10 3 -3.129950346243473e+00 -3.129950346884238e+00 6.40765e-10 1.36080e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -9.628010776078634e+00 -9.628010776281972e+00 2.03338e-10 6.17352e-09 2 5.234726798606207e+00 5.234726798621127e+00 1.49196e-11 1.49631e-09 3 -7.856962881992693e+00 -7.856962881968501e+00 2.41922e-11 1.53048e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 6.841395607485040e-01 6.841395606883972e-01 6.01068e-11 6.08284e-10 2 -6.849899457262257e-01 -6.849899464264150e-01 7.00189e-10 1.62393e-09 3 7.075667491303469e-01 7.075667483524563e-01 7.77891e-10 7.99086e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -8.090443898201913e+00 -8.090443897743548e+00 4.58366e-10 2.52856e-09 2 -7.622108547326055e-01 -7.622108545449263e-01 1.87679e-10 2.92487e-09 3 -7.978165751670510e+00 -7.978165751765180e+00 9.46700e-11 2.05120e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -2.348170227902649e+00 -2.348170227908959e+00 6.31006e-12 2.43685e-09 2 -3.404572586426204e+00 -3.404572586598670e+00 1.72466e-10 4.00043e-09 3 9.380120331554807e-01 9.380120331099910e-01 4.54896e-11 5.74896e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.350637156833774e+00 -1.350637157005647e+00 1.71873e-10 2.06030e-10 2 -5.659464775273428e-01 -5.659464774723345e-01 5.50083e-11 1.74292e-09 3 2.796855096649943e+00 2.796855096675781e+00 2.58380e-11 1.53348e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.304338539456148e+00 1.304338538838320e+00 6.17828e-10 1.42903e-09 2 -1.533415857409826e+00 -1.533415857392983e+00 1.68425e-11 2.69744e-09 3 -2.571461226939267e+00 -2.571461227380690e+00 4.41423e-10 7.13963e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 6.672073603960034e-01 6.672073600686114e-01 3.27392e-10 2.06597e-09 2 -2.471291047941046e+00 -2.471291047990530e+00 4.94835e-11 6.77830e-10 3 7.559686575077026e-01 7.559686577471652e-01 2.39463e-10 1.96619e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -9.883919347464889e-01 -9.883919354457706e-01 6.99282e-10 8.09120e-10 2 1.119238666912146e+00 1.119238666944063e+00 3.19171e-11 3.16923e-10 3 -9.892145822868359e-01 -9.892145831132770e-01 8.26441e-10 2.59780e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 9.132941085494544e+00 9.132941085620626e+00 1.26082e-10 1.89561e-09 2 3.358914246109995e+00 3.358914246175580e+00 6.55858e-11 4.04526e-10 3 7.629256669193692e+00 7.629256669796456e+00 6.02764e-10 2.07039e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.040272753436640e+00 -1.040272753493345e+00 5.67044e-11 6.74047e-09 2 1.355802220107601e+00 1.355802220027085e+00 8.05156e-11 6.97504e-10 3 -3.760170491071812e+00 -3.760170491865438e+00 7.93626e-10 6.58945e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.095729601002974e+00 2.095729601501111e+00 4.98137e-10 2.88730e-09 2 3.888216774563089e-01 3.888216773439393e-01 1.12370e-10 4.24421e-10 3 3.410113585899980e-01 3.410113591541247e-01 5.64127e-10 1.21091e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 5.861996193781243e+00 5.861996194162773e+00 3.81530e-10 4.73526e-10 2 -3.350770796692258e+00 -3.350770795997779e+00 6.94479e-10 1.03744e-09 3 1.509635318233732e+00 1.509635318237470e+00 3.73812e-12 7.35919e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.994092612130336e+00 -3.994092611945432e+00 1.84904e-10 3.20588e-10 2 3.390792465805724e+00 3.390792465672863e+00 1.32861e-10 1.08910e-09 3 2.883484435455304e-01 2.883484436215973e-01 7.60670e-11 2.19271e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.378903110452486e+00 1.378903110940488e+00 4.88002e-10 2.58957e-09 2 1.760770979768361e+00 1.760770980102206e+00 3.33845e-10 2.47877e-09 3 4.092181127337997e+00 4.092181127635113e+00 2.97116e-10 2.39595e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 6.037258743823823e+00 6.037258744200321e+00 3.76498e-10 2.84694e-09 2 3.272034695962478e+00 3.272034696016836e+00 5.43579e-11 2.33485e-09 3 9.611308396425372e+00 9.611308396443075e+00 1.77032e-11 1.30280e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.069888836074847e+00 -1.069888836016030e+00 5.88170e-11 5.47729e-10 2 9.232724746470145e-02 9.232724742061413e-02 4.40873e-11 1.03008e-09 3 -1.058186435186713e+00 -1.058186435733731e+00 5.47018e-10 1.59066e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -6.400340668781335e-01 -6.400340670224707e-01 1.44337e-10 3.76645e-10 2 -1.266451751481449e+00 -1.266451751423501e+00 5.79479e-11 2.51605e-09 3 -1.303943003585073e+00 -1.303943003514376e+00 7.06968e-11 2.55349e-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 = 13, direction = 3: |F_model - F_numer| error = ----------------------- = 4.14265e-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 = Cu Fe Ni | a0 = 3.5451988261691074 | (Configuration in file "config-CuFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 3.465812776785713e-01 3.465812777073193e-01 2.87480e-11 5.85887e-10 2 3.557592112170408e-01 3.557592112287131e-01 1.16723e-11 4.12087e-10 3 2.787037796053707e-02 2.787037802378670e-02 6.32496e-11 1.12074e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -8.845750477963252e-01 -8.845750477299060e-01 6.64192e-11 2.87725e-10 2 -8.389898439459762e-01 -8.389898438741134e-01 7.18628e-11 9.35697e-10 3 9.076984569134601e-01 9.076984568789458e-01 3.45143e-11 1.37731e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -7.766429042798623e-01 -7.766429042538815e-01 2.59808e-11 5.28649e-10 2 1.257558093986469e-01 1.257558093996280e-01 9.81049e-13 2.23123e-10 3 -5.303049552491780e-01 -5.303049552905740e-01 4.13960e-11 9.32331e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.024707985341746e+00 -1.024707985338880e+00 2.86593e-12 5.24684e-10 2 4.266365026748751e-01 4.266365027731035e-01 9.82284e-11 5.57523e-10 3 -1.120105279010432e+00 -1.120105278976541e+00 3.38918e-11 3.02302e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -2.938931053889347e-01 -2.938931054705444e-01 8.16097e-11 2.85488e-10 2 -6.256593592279814e-01 -6.256593591908911e-01 3.70903e-11 1.87874e-10 3 2.242126181842444e-01 2.242126181274778e-01 5.67667e-11 1.43058e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 4.831098120784908e-02 4.831098128688779e-02 7.90387e-11 7.86637e-11 2 4.482459710436068e-02 4.482459711400287e-02 9.64219e-12 6.09167e-10 3 -2.730496499792814e-01 -2.730496499588506e-01 2.04308e-11 1.45307e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.070105538518590e+00 -1.070105538368566e+00 1.50023e-10 1.82668e-10 2 1.461377505901382e-01 1.461377505604455e-01 2.96927e-11 7.64673e-10 3 -7.199475727520237e-01 -7.199475727581103e-01 6.08658e-12 5.13952e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.773249267024856e+00 -1.773249266963288e+00 6.15688e-11 3.75421e-09 * 2 7.979961299423833e-01 7.979961300731924e-01 1.30809e-10 3.22164e-10 3 -1.441753994654362e+00 -1.441753994773654e+00 1.19293e-10 4.04521e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 9.180464799699022e-01 9.180464800175725e-01 4.76703e-11 2.82497e-10 2 -5.170659155100321e-02 -5.170659149063920e-02 6.03640e-11 2.12830e-09 3 9.115101717794364e-01 9.115101718578433e-01 7.84069e-11 2.64538e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 3.619508664103935e-02 3.619508657658350e-02 6.44558e-11 3.41603e-10 2 -9.624822111252960e-01 -9.624822111282760e-01 2.98006e-12 2.67592e-10 3 9.720160041013960e-01 9.720160041312776e-01 2.98817e-11 3.49371e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.139088836396959e+00 2.139088836345204e+00 5.17550e-11 9.54294e-11 2 -1.679088727679874e+00 -1.679088727673169e+00 6.70464e-12 1.08749e-09 3 -1.453262239455705e+00 -1.453262239431264e+00 2.44409e-11 1.04658e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -3.866596182404346e+00 -3.866596182223001e+00 1.81345e-10 1.56561e-09 2 8.225846054210647e-01 8.225846054115278e-01 9.53693e-12 2.74776e-09 3 -2.677681294919033e+00 -2.677681295095513e+00 1.76480e-10 1.30701e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.107186397963850e+00 1.107186397963239e+00 6.11067e-13 9.70362e-10 2 5.970620744771461e-01 5.970620744226161e-01 5.45300e-11 3.88957e-10 3 1.226368155916169e+00 1.226368155947468e+00 3.12985e-11 7.74756e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.708575105667172e-01 -1.708575106264851e-01 5.97679e-11 4.68670e-10 2 3.245628413643234e+00 3.245628413680352e+00 3.71179e-11 7.88194e-10 3 -2.405879675755591e+00 -2.405879675647594e+00 1.07998e-10 3.17846e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.571783271255129e-01 -1.571783271750082e-01 4.94952e-11 6.07112e-10 2 -2.849468358523437e+00 -2.849468358720800e+00 1.97363e-10 6.30774e-10 3 2.810722309068588e+00 2.810722309633787e+00 5.65199e-10 3.43248e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -9.244920784980875e-01 -9.244920785043876e-01 6.30018e-12 4.97495e-10 2 8.711547147731050e-01 8.711547146946123e-01 7.84928e-11 2.97958e-10 3 -1.082457757690830e+00 -1.082457757659733e+00 3.10962e-11 6.96287e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.797880110420931e-01 9.797880110169237e-01 2.51694e-11 1.31400e-10 2 1.190875241682656e+00 1.190875241728112e+00 4.54554e-11 1.51265e-09 3 -8.344825132406825e-01 -8.344825132097144e-01 3.09680e-11 1.07198e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 4.868262205172083e+00 4.868262205216085e+00 4.40012e-11 1.25804e-10 2 -4.855381854987091e+00 -4.855381855018072e+00 3.09806e-11 1.81653e-10 3 5.502112476640557e-01 5.502112475258006e-01 1.38255e-10 2.92679e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -4.998952140405304e+00 -4.998952140403817e+00 1.48770e-12 6.10081e-11 2 -1.403032263879650e+00 -1.403032263856771e+00 2.28797e-11 2.22656e-10 3 4.943743917890838e+00 4.943743917879205e+00 1.16334e-11 1.57719e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -9.808456635347469e-02 -9.808456633882134e-02 1.46533e-11 1.32527e-09 2 -1.497495190133370e+00 -1.497495190299797e+00 1.66427e-10 1.11082e-09 3 -2.524743979017602e-02 -2.524744001722925e-02 2.27053e-10 1.88275e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 3.862410033546237e+00 3.862410033511095e+00 3.51412e-11 4.57220e-10 2 -1.569271174313567e+00 -1.569271174239031e+00 7.45366e-11 2.05236e-10 3 -4.602122743619026e+00 -4.602122743664980e+00 4.59535e-11 3.18793e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 2.771592295731401e+00 2.771592295729952e+00 1.44906e-12 5.46125e-10 2 2.379965914280890e+00 2.379965914483737e+00 2.02847e-10 1.92959e-09 3 1.320570515109207e+00 1.320570515143135e+00 3.39286e-11 3.33985e-08 * ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.539065877024284e+00 -1.539065877058081e+00 3.37970e-11 7.98525e-10 2 6.628331404076765e-01 6.628331407091770e-01 3.01500e-10 1.97234e-10 3 -6.640771933580016e-01 -6.640771934813431e-01 1.23341e-10 5.50702e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.166417039623728e+00 1.166417039627822e+00 4.09361e-12 3.42485e-10 2 1.187741927141973e+00 1.187741927152604e+00 1.06315e-11 1.72174e-10 3 1.024364803100150e+00 1.024364803077081e+00 2.30689e-11 3.69918e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -5.533109804367422e+00 -5.533109804380075e+00 1.26530e-11 4.16169e-09 * 2 4.787383269939999e+00 4.787383270014604e+00 7.46043e-11 3.47649e-09 3 -1.035322413953283e+00 -1.035322413977060e+00 2.37770e-11 2.80166e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.925498209383388e+00 2.925498209437083e+00 5.36953e-11 1.77566e-09 2 -4.511818644165740e-01 -4.511818643971151e-01 1.94590e-11 1.58074e-09 3 2.575373455047283e+00 2.575373455241386e+00 1.94103e-10 2.00767e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 2.861204643020038e+00 2.861204643019523e+00 5.15143e-13 1.33603e-10 2 1.406794533958178e+00 1.406794533720483e+00 2.37696e-10 6.68701e-08 * 3 1.948083136114136e+00 1.948083136045977e+00 6.81588e-11 6.65342e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.215978375954160e-01 1.215978376185563e-01 2.31403e-11 2.77637e-10 2 -5.206719395853361e-01 -5.206719396002311e-01 1.48950e-11 1.23528e-09 3 -6.042244582912285e-01 -6.042244584546240e-01 1.63396e-10 9.29214e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.673294568779054e+00 -1.673294568364988e+00 4.14065e-10 1.46759e-09 2 -1.844581943050295e+00 -1.844581943080811e+00 3.05163e-11 3.22318e-11 3 -7.563739117158302e-01 -7.563739119030262e-01 1.87196e-10 4.22948e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 2.964962345823962e+00 2.964962345798317e+00 2.56457e-11 1.25365e-09 2 1.186689865304815e+00 1.186689865374613e+00 6.97977e-11 4.64798e-10 3 -2.741224434892853e+00 -2.741224434744574e+00 1.48279e-10 7.88587e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.760880620111268e+00 1.760880620265438e+00 1.54169e-10 2.39125e-09 2 -2.771314805560079e+00 -2.771314805682511e+00 1.22432e-10 7.46762e-10 3 1.536550000397624e+00 1.536550000442530e+00 4.49056e-11 5.71653e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -4.093217397033272e+00 -4.093217397018682e+00 1.45901e-11 5.27207e-10 2 1.684502426021348e+00 1.684502425949460e+00 7.18883e-11 1.10557e-10 3 1.988222359080391e+00 1.988222359282295e+00 2.01904e-10 3.66797e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 8.99312e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.99312e-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: B Comment: The letter grade B was assigned because the normalized error in the computation was 8.99312e-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.