!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 3.61492538452 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.223684308584457e-01 3.223684308231287e-01 3.53170e-11 4.04882e-10 2 -6.317193543190292e-03 -6.317193529072579e-03 1.41177e-11 1.42804e-10 3 -4.279686347518818e-01 -4.279686347543870e-01 2.50516e-12 3.59919e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.088082388283948e-01 -5.088082388301742e-01 1.77947e-12 1.80982e-10 2 6.597595305345985e-01 6.597595305535776e-01 1.89792e-11 2.75922e-10 3 9.449551712246053e-01 9.449551712051195e-01 1.94857e-11 2.95572e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.817661123064112e+00 1.817661123052823e+00 1.12892e-11 1.52895e-10 2 1.386466431635713e-01 1.386466431880497e-01 2.44784e-11 2.44363e-10 3 -1.143092565457087e+00 -1.143092565485517e+00 2.84299e-11 7.38207e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 4.973934690533161e-01 4.973934691365242e-01 8.32081e-11 1.36317e-10 2 5.949291041030917e-01 5.949291041436976e-01 4.06059e-11 2.38617e-10 3 6.225065179593673e-01 6.225065181068119e-01 1.47445e-10 1.88531e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.034253134376110e-01 -1.034253134247431e-01 1.28679e-11 8.10806e-11 2 2.554517635545621e-01 2.554517635862485e-01 3.16864e-11 3.08391e-10 3 3.559654790147436e-01 3.559654790075032e-01 7.24037e-12 1.92931e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.556514762124121e-01 -9.556514762143485e-01 1.93645e-12 9.87505e-11 2 4.403668090023381e-01 4.403668090599052e-01 5.75671e-11 1.38548e-10 3 9.026934630821670e-01 9.026934631263432e-01 4.41762e-11 3.07369e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.725627232805444e+00 1.725627232770359e+00 3.50855e-11 1.84745e-10 2 -2.822916279362600e+00 -2.822916279285065e+00 7.75353e-11 6.66013e-10 3 -3.570994434257278e+00 -3.570994434229638e+00 2.76401e-11 6.90100e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.542350537041872e+00 -2.542350537137096e+00 9.52238e-11 1.10573e-10 2 -5.956392792049831e-01 -5.956392791837614e-01 2.12217e-11 9.80940e-10 3 -6.514711384546020e-01 -6.514711383821635e-01 7.24385e-11 2.29148e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 8.879797417501628e-02 8.879797415789245e-02 1.71238e-11 1.39475e-10 2 -2.611759269401366e+00 -2.611759269317296e+00 8.40705e-11 9.32559e-10 3 -2.334474713909653e+00 -2.334474713908695e+00 9.57900e-13 4.09945e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.256440188919807e+00 -1.256440188896129e+00 2.36782e-11 1.04835e-10 2 1.352275681777231e+00 1.352275681774427e+00 2.80376e-12 1.52130e-09 * 3 -1.830894214006781e+00 -1.830894214017783e+00 1.10021e-11 4.46887e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.648472338701678e-01 -3.648472337983519e-01 7.18159e-11 1.05883e-09 2 -2.151119638502062e+00 -2.151119638677123e+00 1.75061e-10 1.61867e-09 * 3 1.415358648493362e+00 1.415358648549746e+00 5.63842e-11 1.09954e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.048615904076665e-01 2.048615904057276e-01 1.93887e-12 3.31993e-10 2 2.758763819448693e+00 2.758763819438939e+00 9.75353e-12 1.74706e-10 3 1.879682516262466e+00 1.879682516316553e+00 5.40870e-11 9.23512e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.314745704924459e+00 -1.314745705008147e+00 8.36882e-11 1.66932e-10 2 -2.566552094905831e+00 -2.566552094875685e+00 3.01461e-11 3.36022e-10 3 -3.721615637518133e+00 -3.721615637716759e+00 1.98626e-10 1.12876e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.573816871300181e-01 2.573816871233857e-01 6.63247e-12 1.09436e-09 2 8.792308183130715e-01 8.792308182267600e-01 8.63115e-11 5.96021e-11 3 -2.174583940265152e-01 -2.174583940079747e-01 1.85405e-11 3.63544e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.430833652504536e+00 3.430833652498436e+00 6.09957e-12 1.99972e-10 2 -5.119143106012436e-01 -5.119143105814136e-01 1.98300e-11 5.17264e-09 * 3 2.247195092424349e+00 2.247195092441198e+00 1.68492e-11 4.52682e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.238763987862473e+00 1.238763987819989e+00 4.24842e-11 1.89569e-10 2 2.474859411409505e+00 2.474859411384344e+00 2.51608e-11 5.75426e-10 3 1.818897792428602e+00 1.818897792297609e+00 1.30993e-10 5.53341e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.792436774013728e+00 -1.792436773921698e+00 9.20299e-11 2.57057e-10 2 -8.784941760411751e-01 -8.784941759706714e-01 7.05037e-11 5.84951e-10 3 7.573592645244448e-01 7.573592645243516e-01 9.31477e-14 2.92968e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 2.081811619720269e+00 2.081811619686179e+00 3.40905e-11 3.57110e-11 2 1.800378722926719e+00 1.800378722983876e+00 5.71576e-11 3.22437e-10 3 3.795217089532329e-01 3.795217088809877e-01 7.22452e-11 3.70469e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.326874232205516e-01 5.326874232865161e-01 6.59645e-11 4.18949e-10 2 6.380033608209965e-01 6.380033608097555e-01 1.12410e-11 4.12382e-10 3 -6.262995847067985e-01 -6.262995847345652e-01 2.77667e-11 2.66700e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.059112300419822e-01 6.059112300444883e-01 2.50611e-12 1.96192e-10 2 6.106297223241264e-01 6.106297221120432e-01 2.12083e-10 3.50496e-10 3 -4.557824829851141e-01 -4.557824829806015e-01 4.51267e-12 5.54715e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.236096909322680e+00 -2.236096909283041e+00 3.96390e-11 1.31816e-10 2 2.653652610278284e-01 2.653652610482837e-01 2.04553e-11 1.73983e-10 3 2.093539745228896e+00 2.093539745072373e+00 1.56522e-10 2.61400e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 6.549616587392195e-01 6.549616587566440e-01 1.74245e-11 3.44777e-10 2 2.551657722316025e+00 2.551657722323997e+00 7.97140e-12 1.52889e-10 3 2.438593764496201e+00 2.438593764558184e+00 6.19833e-11 3.41267e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.535824852439609e-01 -7.535824852647112e-01 2.07503e-11 3.02408e-10 2 6.657767363154211e-01 6.657767363020716e-01 1.33495e-11 2.44843e-10 3 -5.750119912119194e-01 -5.750119912484206e-01 3.65012e-11 5.43091e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.240283392630499e-03 6.240283364334968e-03 2.82955e-11 1.43106e-10 2 -3.176026192255074e-02 -3.176026197048547e-02 4.79347e-11 2.08485e-10 3 -1.127501911112954e+00 -1.127501911162856e+00 4.99025e-11 1.60721e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.387930779603236e-01 -7.387930779652869e-01 4.96336e-12 4.23799e-10 2 -1.064234109873811e+00 -1.064234109898202e+00 2.43907e-11 3.28840e-10 3 6.796558296862913e-01 6.796558296977591e-01 1.14677e-11 5.18233e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.153233366299293e+00 -1.153233366333114e+00 3.38207e-11 6.95467e-10 2 1.976644346667443e+00 1.976644346654093e+00 1.33500e-11 6.95872e-11 3 -2.531129765868373e+00 -2.531129765875221e+00 6.84874e-12 5.46479e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.537189996718180e+00 1.537189996619487e+00 9.86924e-11 4.31961e-10 2 -4.784145563466011e+00 -4.784145563478477e+00 1.24656e-11 1.94575e-10 3 1.351826564831203e+00 1.351826564803089e+00 2.81140e-11 4.51097e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.643771841323385e+00 -1.643771841264293e+00 5.90927e-11 2.02142e-10 2 1.596843539940407e+00 1.596843539945079e+00 4.67137e-12 2.88194e-11 3 -1.844722225185338e-01 -1.844722225121617e-01 6.37213e-12 3.82792e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.687663994121948e-01 -4.687663994433854e-01 3.11907e-11 5.24567e-10 2 -1.152231669893834e+00 -1.152231669870925e+00 2.29090e-11 3.40218e-10 3 9.270604252238051e-01 9.270604251570441e-01 6.67609e-11 4.10639e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.482879324048545e-01 -6.482879324095767e-01 4.72222e-12 7.07426e-10 2 4.549519156297038e-02 4.549519149043035e-02 7.25400e-11 7.40197e-10 3 -7.090351837968561e-01 -7.090351837909620e-01 5.89417e-12 3.00624e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 3.056925978743013e-01 3.056925978611504e-01 1.31509e-11 8.39874e-11 2 -1.409647365931948e+00 -1.409647365894181e+00 3.77665e-11 8.62557e-11 3 1.799275042924486e-01 1.799275042712090e-01 2.12396e-11 4.56386e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.173053521646982e+00 1.173053521818131e+00 1.71149e-10 3.24076e-10 2 8.816530274420055e-01 8.816530275127681e-01 7.07626e-11 5.70396e-10 3 1.112463386456294e+00 1.112463386431325e+00 2.49691e-11 3.00796e-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 dicontinuities. Maximum error obtained for particle = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 4.53433e-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 = 3.65836486816 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 2.985931938260001e-01 2.985931938304133e-01 4.41314e-12 1.38981e-10 2 -7.704253862877090e-02 -7.704253858261710e-02 4.61538e-11 1.46333e-11 3 5.119510282403212e-02 5.119510287575699e-02 5.17249e-11 1.16673e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.615532365528965e+00 -1.615532365622836e+00 9.38707e-11 7.00492e-10 2 8.838630514056170e-02 8.838630506364240e-02 7.69193e-11 1.54035e-10 3 4.092207582482801e-01 4.092207582902879e-01 4.20078e-11 6.47414e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.500843173705285e-01 -6.500843173648537e-01 5.67479e-12 5.13387e-11 2 4.675459935552388e-01 4.675459935306833e-01 2.45555e-11 9.13105e-10 3 -1.045830289435977e-01 -1.045830289521889e-01 8.59127e-12 7.62022e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 9.050057123804947e-01 9.050057124452940e-01 6.47994e-11 8.24474e-10 2 2.676749966664749e-01 2.676749966385330e-01 2.79419e-11 7.06282e-10 3 5.728079907998229e-01 5.728079908265477e-01 2.67247e-11 2.98012e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.376065690400353e-01 2.376065690297149e-01 1.03204e-11 2.13651e-10 2 3.395647636455466e-01 3.395647636435855e-01 1.96115e-12 1.30429e-10 3 6.877559594384884e-01 6.877559593761096e-01 6.23789e-11 1.79888e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.714394938689129e-01 -1.714394939999165e-01 1.31004e-10 2.00753e-10 2 3.881617089148682e-01 3.881617089723908e-01 5.75225e-11 2.12377e-10 3 -9.128192547651988e-01 -9.128192548059992e-01 4.08005e-11 1.43793e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.937648288694531e-01 -4.937648288584363e-01 1.10168e-11 6.71494e-11 2 -3.518617200370094e-01 -3.518617199484757e-01 8.85337e-11 1.01927e-10 3 9.879809935173810e-01 9.879809934629254e-01 5.44556e-11 8.25086e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -7.157985314581027e-01 -7.157985315856948e-01 1.27592e-10 3.82786e-09 * 2 1.313342772688052e+00 1.313342772690199e+00 2.14651e-12 7.08917e-10 3 -2.279363830103874e+00 -2.279363830093157e+00 1.07168e-11 8.87043e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.917574114875593e-01 8.917574114741489e-01 1.34104e-11 4.10836e-11 2 -2.097294364896139e-01 -2.097294364583018e-01 3.13121e-11 6.12227e-11 3 5.666381259687813e-01 5.666381259570760e-01 1.17053e-11 5.73253e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 6.107051878544941e-01 6.107051878919448e-01 3.74507e-11 3.44063e-10 2 -7.904696375483724e-01 -7.904696375199569e-01 2.84155e-11 4.05090e-10 3 6.448108589789711e-01 6.448108589895818e-01 1.06107e-11 7.87875e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.384965044101519e-01 2.384965044480555e-01 3.79036e-11 6.60263e-10 2 3.724782731176884e-01 3.724782731192184e-01 1.53005e-12 5.93168e-10 3 5.523599909194367e-01 5.523599908844701e-01 3.49666e-11 2.10608e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.801610890295147e-01 1.801610890264425e-01 3.07213e-12 9.14907e-11 2 -6.100519694368879e-01 -6.100519694146529e-01 2.22350e-11 3.25722e-10 3 4.319958731107083e-01 4.319958730984850e-01 1.22233e-11 1.69119e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.322825367057584e-02 -2.322825362320926e-02 4.73666e-11 6.95443e-10 2 1.345099963412533e+00 1.345099963496559e+00 8.40261e-11 1.50521e-10 3 -6.911590081652301e-01 -6.911590081595413e-01 5.68878e-12 7.72557e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -6.992133227054796e-01 -6.992133227106291e-01 5.14944e-12 2.09959e-10 2 -1.078012818927830e+00 -1.078012818860793e+00 6.70375e-11 1.44087e-10 3 7.761025975512026e-01 7.761025975566516e-01 5.44897e-12 3.76964e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.504420980248536e+00 1.504420980371418e+00 1.22882e-10 2.77210e-10 2 8.946505380226467e-01 8.946505379701822e-01 5.24645e-11 2.78619e-10 3 6.592128523393830e-01 6.592128523412686e-01 1.88560e-12 8.84028e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -7.782115225029481e-01 -7.782115224606999e-01 4.22482e-11 3.24241e-10 2 2.725723306263796e-01 2.725723305738406e-01 5.25390e-11 2.86254e-09 * 3 -6.974424632537273e-01 -6.974424633223246e-01 6.85974e-11 6.19322e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.028091763293729e-01 9.028091763449531e-01 1.55802e-11 1.94403e-10 2 8.495718848923803e-01 8.495718849037306e-01 1.13503e-11 2.01885e-10 3 1.261037274303684e-01 1.261037274321277e-01 1.75934e-12 1.48129e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.037261712521300e-01 -7.037261712375565e-01 1.45735e-11 1.51843e-10 2 -3.081664764330200e-01 -3.081664764681486e-01 3.51286e-11 8.06312e-11 3 -7.229780615709909e-01 -7.229780616073876e-01 3.63968e-11 5.61373e-09 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.047631344596620e+00 -1.047631344631056e+00 3.44362e-11 2.39348e-09 * 2 -3.622269277128969e-01 -3.622269277247140e-01 1.18170e-11 1.80910e-10 3 -7.386552105771885e-01 -7.386552104942437e-01 8.29449e-11 1.69141e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 5.488793022135250e-01 5.488793021761389e-01 3.73861e-11 7.59208e-10 2 2.071656931724742e-01 2.071656931868993e-01 1.44250e-11 2.75400e-10 3 -8.071085401291448e-01 -8.071085401413645e-01 1.22197e-11 2.98075e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.287261555911369e-01 -3.287261555163893e-01 7.47477e-11 2.80184e-10 2 -3.066428133996491e+00 -3.066428134022290e+00 2.57998e-11 4.34422e-10 3 1.850896887567481e+00 1.850896887559351e+00 8.13016e-12 1.74260e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.669124140300326e+00 2.669124140291850e+00 8.47544e-12 8.25500e-11 2 -5.759388009357648e-01 -5.759388009937318e-01 5.79671e-11 3.70350e-10 3 -2.742952806202572e-01 -2.742952806107833e-01 9.47387e-12 3.84994e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -8.106750168976355e-01 -8.106750168993135e-01 1.67799e-12 3.07093e-09 * 2 6.998209296716752e-01 6.998209296575646e-01 1.41106e-11 2.13726e-10 3 -8.218669009841618e-01 -8.218669009894440e-01 5.28222e-12 3.66525e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.180656623855981e-01 7.180656623781975e-01 7.40064e-12 7.45601e-11 2 1.136073266846351e+00 1.136073266800540e+00 4.58114e-11 2.20182e-11 3 1.037248918010151e+00 1.037248918039226e+00 2.90752e-11 2.17709e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 1.129867488697734e+00 1.129867489012179e+00 3.14445e-10 5.21237e-10 2 -5.234811973134996e-01 -5.234811973499625e-01 3.64628e-11 6.73478e-10 3 5.071539920145854e-01 5.071539919847001e-01 2.98853e-11 2.26385e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.119135870108378e+00 -1.119135870226114e+00 1.17735e-10 1.10369e-09 2 -4.569828317147224e-01 -4.569828317591396e-01 4.44172e-11 5.58296e-10 3 -2.586626802800616e+00 -2.586626802756670e+00 4.39457e-11 1.09933e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.946684091274975e+00 -1.946684091330181e+00 5.52061e-11 1.45100e-10 2 -1.319676724879409e+00 -1.319676724877545e+00 1.86451e-12 7.12734e-10 3 -3.541619935336799e-01 -3.541619935206833e-01 1.29966e-11 1.74487e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.775978658318146e-01 2.775978658341318e-01 2.31726e-12 2.28670e-10 2 -5.921984899498706e-01 -5.921984899064706e-01 4.34000e-11 1.01562e-10 3 -1.358752046286549e-02 -1.358752051537489e-02 5.25094e-11 2.36253e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.445354490622789e+00 -1.445354490650328e+00 2.75395e-11 1.72932e-10 2 1.399827325699810e+00 1.399827325655376e+00 4.44338e-11 8.13062e-10 3 5.422660006967865e-01 5.422660006580309e-01 3.87557e-11 8.30996e-11 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.714967928966929e-01 -7.714967928790228e-01 1.76701e-11 3.10848e-10 2 -7.847317565535087e-01 -7.847317567279475e-01 1.74439e-10 9.80844e-10 3 2.150423960193867e-01 2.150423959812767e-01 3.81100e-11 2.51382e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.438354534261778e-01 -6.438354534687789e-01 4.26011e-11 2.06983e-10 2 2.395546416603994e-01 2.395546416824005e-01 2.20012e-11 2.96368e-10 3 -3.021520196134090e-01 -3.021520195557262e-01 5.76828e-11 1.74898e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.851447738606343e+00 2.851447738792644e+00 1.86301e-10 3.30012e-10 2 8.255080728245872e-01 8.255080728289764e-01 4.38927e-12 5.90332e-10 3 6.880068900886952e-01 6.880068901585549e-01 6.98597e-11 1.64764e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 3.86453e-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 = 3.52000141144 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -3.486723734877854e+00 -3.486723734934097e+00 5.62426e-11 1.47901e-09 2 -6.232448124007997e-01 -6.232448124853385e-01 8.45388e-11 9.83832e-11 3 -3.281229372944095e+00 -3.281229372913474e+00 3.06217e-11 1.25506e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -2.355947350342746e+00 -2.355947350225190e+00 1.17556e-10 3.20141e-09 2 7.658481498721070e+00 7.658481498549782e+00 1.71288e-10 4.67703e-10 3 -5.530546318980636e+00 -5.530546318929688e+00 5.09477e-11 1.65647e-07 * ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.902164188631648e+00 1.902164189015771e+00 3.84123e-10 7.77456e-10 2 -5.326172823204179e+00 -5.326172822918268e+00 2.85911e-10 4.71106e-10 3 7.968034697057703e+00 7.968034697278325e+00 2.20622e-10 3.07541e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 7.365735542612871e-01 7.365735541746659e-01 8.66213e-11 4.58432e-10 2 2.364540753452988e+00 2.364540753017415e+00 4.35573e-10 2.72985e-09 3 -2.800836640771201e-01 -2.800836642793370e-01 2.02217e-10 1.19826e-08 * ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.421860286761083e+00 2.421860286773535e+00 1.24514e-11 5.68381e-09 2 -1.603879735691513e+00 -1.603879735880464e+00 1.88950e-10 2.36375e-09 3 2.354930593862859e-01 2.354930593921687e-01 5.88282e-12 9.83587e-09 * ----------------------------------------------------------------------------------------------------- 6 Ni 1 -9.385080526190126e-01 -9.385080521816748e-01 4.37338e-10 7.14605e-09 2 4.857137681346321e-01 4.857137682985493e-01 1.63917e-10 1.54857e-09 3 7.808004076634812e-01 7.808004081726354e-01 5.09154e-10 2.14424e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -2.935153564822174e-01 -2.935153567801924e-01 2.97975e-10 1.33786e-09 2 -7.955888389098603e-02 -7.955888405029109e-02 1.59305e-10 5.55428e-10 3 7.004720625675327e-01 7.004720624283365e-01 1.39196e-10 4.27659e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.376323303697720e+00 2.376323303211354e+00 4.86366e-10 4.97715e-09 2 1.376230082119993e+00 1.376230082577547e+00 4.57554e-10 1.91571e-09 3 7.730896699543488e-01 7.730896699272389e-01 2.71099e-11 1.49029e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 3.690849309983195e-01 3.690849309118269e-01 8.64926e-11 1.12277e-09 2 -1.953946472141701e+00 -1.953946472404162e+00 2.62461e-10 1.19931e-09 3 2.538680112162126e-01 2.538680110997321e-01 1.16480e-10 9.19061e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.710205814176241e+00 2.710205814167342e+00 8.89910e-12 1.87904e-09 2 1.496048235154841e-01 1.496048237345101e-01 2.19026e-10 3.23004e-09 3 -9.707795415695155e-01 -9.707795417218986e-01 1.52383e-10 3.48444e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -3.553667165626815e+00 -3.553667167218816e+00 1.59200e-09 4.90883e-09 2 -2.142778958855691e+00 -2.142778959125379e+00 2.69688e-10 7.38788e-09 3 -1.508586011229522e+00 -1.508586011798977e+00 5.69454e-10 6.08833e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.585608533496966e+00 -2.585608533461540e+00 3.54263e-11 3.28137e-09 2 -3.473341059574504e-01 -3.473341059696787e-01 1.22283e-11 2.99030e-09 3 1.629645676578768e+00 1.629645677252632e+00 6.73865e-10 6.78429e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 7.225401343824130e-01 7.225401347424354e-01 3.60022e-10 3.24651e-09 2 1.067316181796860e+00 1.067316182321338e+00 5.24478e-10 1.73502e-09 3 5.323235779619218e-01 5.323235774138205e-01 5.48101e-10 2.71353e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -2.715948677353396e-01 -2.715948677951921e-01 5.98525e-11 4.95757e-10 2 5.323913893554252e-01 5.323913892785973e-01 7.68279e-11 1.14828e-09 3 -1.324591384378800e+00 -1.324591384714399e+00 3.35599e-10 1.51244e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.234240915400009e+00 4.234240915315602e+00 8.44071e-11 8.85222e-10 2 -7.491142385210759e+00 -7.491142385709791e+00 4.99032e-10 9.27050e-10 3 -3.129950346243499e+00 -3.129950346185549e+00 5.79505e-11 5.25647e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -9.628010776078771e+00 -9.628010777293611e+00 1.21484e-09 4.22007e-09 2 5.234726798606257e+00 5.234726798889524e+00 2.83267e-10 2.13328e-09 3 -7.856962881992796e+00 -7.856962882316130e+00 3.23333e-10 2.00931e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 6.841395607485042e-01 6.841395607178926e-01 3.06116e-11 4.43856e-10 2 -6.849899457262439e-01 -6.849899461044019e-01 3.78158e-10 8.15763e-09 3 7.075667491303689e-01 7.075667496009954e-01 4.70627e-10 3.88217e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -8.090443898202000e+00 -8.090443897190793e+00 1.01121e-09 1.12499e-09 2 -7.622108547325811e-01 -7.622108547929145e-01 6.03334e-11 1.07560e-08 * 3 -7.978165751670595e+00 -7.978165751873030e+00 2.02435e-10 2.05518e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -2.348170227902682e+00 -2.348170227812126e+00 9.05560e-11 1.90079e-09 2 -3.404572586426223e+00 -3.404572586094929e+00 3.31294e-10 3.98968e-09 3 9.380120331554835e-01 9.380120327639945e-01 3.91489e-10 2.35654e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.350637156833756e+00 -1.350637155880301e+00 9.53456e-10 2.33562e-09 2 -5.659464775273845e-01 -5.659464782471065e-01 7.19722e-10 1.21593e-09 3 2.796855096649982e+00 2.796855096750953e+00 1.00971e-10 4.15927e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.304338539456148e+00 1.304338538268682e+00 1.18747e-09 3.07966e-09 2 -1.533415857409868e+00 -1.533415857718663e+00 3.08795e-10 1.02775e-09 3 -2.571461226939290e+00 -2.571461227006794e+00 6.75047e-11 5.16804e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 6.672073603960340e-01 6.672073604078325e-01 1.17985e-11 2.72544e-09 2 -2.471291047941075e+00 -2.471291048960364e+00 1.01929e-09 2.65529e-09 3 7.559686575077192e-01 7.559686570531107e-01 4.54609e-10 1.21831e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -9.883919347464925e-01 -9.883919346313150e-01 1.15177e-10 2.30766e-09 2 1.119238666912148e+00 1.119238666889290e+00 2.28582e-11 1.34762e-08 * 3 -9.892145822868350e-01 -9.892145825653192e-01 2.78484e-10 8.46997e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 9.132941085494654e+00 9.132941085469858e+00 2.47962e-11 2.22813e-09 2 3.358914246110036e+00 3.358914246109549e+00 4.87166e-13 2.26964e-09 3 7.629256669193798e+00 7.629256669359480e+00 1.65682e-10 4.38858e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.040272753436620e+00 -1.040272753395654e+00 4.09659e-11 1.35020e-09 2 1.355802220107657e+00 1.355802220064274e+00 4.33829e-11 2.11373e-09 3 -3.760170491071806e+00 -3.760170490746818e+00 3.24988e-10 8.88301e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.095729601002960e+00 2.095729600603493e+00 3.99468e-10 3.26156e-09 2 3.888216774563136e-01 3.888216771141941e-01 3.42119e-10 1.56659e-09 3 3.410113585899890e-01 3.410113587652808e-01 1.75292e-10 2.57386e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 5.861996193781244e+00 5.861996193431867e+00 3.49377e-10 8.45581e-09 2 -3.350770796692291e+00 -3.350770796900702e+00 2.08411e-10 1.21393e-09 3 1.509635318233714e+00 1.509635318113997e+00 1.19716e-10 1.02828e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.994092612130365e+00 -3.994092612042076e+00 8.82894e-11 1.28996e-09 2 3.390792465805736e+00 3.390792465728512e+00 7.72231e-11 9.41751e-10 3 2.883484435455190e-01 2.883484435549182e-01 9.39920e-12 2.37510e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.378903110452461e+00 1.378903111564968e+00 1.11251e-09 1.46332e-09 2 1.760770979768374e+00 1.760770980003823e+00 2.35449e-10 2.92335e-09 3 4.092181127338008e+00 4.092181127836067e+00 4.98059e-10 1.20127e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 6.037258743823892e+00 6.037258743769375e+00 5.45173e-11 6.53674e-10 2 3.272034695962530e+00 3.272034695926282e+00 3.62488e-11 1.07137e-09 3 9.611308396425470e+00 9.611308396691076e+00 2.65606e-10 8.16737e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.069888836074852e+00 -1.069888836186173e+00 1.11322e-10 3.31319e-10 2 9.232724746470078e-02 9.232724746734354e-02 2.64276e-12 1.37014e-09 3 -1.058186435186716e+00 -1.058186435200890e+00 1.41742e-11 1.11558e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -6.400340668781298e-01 -6.400340668284445e-01 4.96853e-11 8.56682e-10 2 -1.266451751481453e+00 -1.266451751239367e+00 2.42086e-10 5.33350e-10 3 -1.303943003585075e+00 -1.303943003622972e+00 3.78972e-11 1.99901e-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 dicontinuities. Maximum error obtained for particle = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 2.00235e-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 = 3.44924276428 | (Configuration in file "config-CuFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -1.653960453234279e-01 -1.653960453213318e-01 2.09616e-12 1.38294e-10 2 -1.077733892774897e+00 -1.077733892755288e+00 1.96088e-11 1.31321e-10 3 -6.737004056111866e-01 -6.737004054645078e-01 1.46679e-10 7.72794e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 9.349893607516905e-01 9.349893607702006e-01 1.85101e-11 1.20999e-09 2 -1.397353616877279e+00 -1.397353616901347e+00 2.40679e-11 1.95349e-10 3 -1.753034208865234e+00 -1.753034208891305e+00 2.60705e-11 1.98827e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -3.957717244856735e-01 -3.957717243007817e-01 1.84892e-10 4.47486e-10 2 -3.575315281494243e+00 -3.575315281437080e+00 5.71632e-11 4.98151e-09 3 -4.587920776452528e+00 -4.587920776585053e+00 1.32525e-10 6.37843e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.803809818970698e+00 -1.803809818947584e+00 2.31140e-11 2.52525e-10 2 -7.391590409430840e-01 -7.391590411834397e-01 2.40356e-10 3.91310e-10 3 1.316988262201632e+00 1.316988262196149e+00 5.48317e-12 8.14890e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -7.569650589735134e-01 -7.569650590020436e-01 2.85302e-11 1.38390e-10 2 1.351549864543410e-01 1.351549864626720e-01 8.33103e-12 4.25666e-10 3 3.928455063953444e-01 3.928455064272166e-01 3.18722e-11 1.95165e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.205643928768461e+00 1.205643928775315e+00 6.85407e-12 4.30562e-10 2 1.413677513469383e+00 1.413677513495830e+00 2.64471e-11 8.43046e-10 3 -1.569738424593771e+00 -1.569738424594877e+00 1.10578e-12 2.96134e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 8.376899981808066e-01 8.376899981471027e-01 3.37039e-11 1.64373e-10 2 -1.190636277095500e+00 -1.190636277207526e+00 1.12026e-10 2.45042e-10 3 2.320859654562895e-01 2.320859653503926e-01 1.05897e-10 4.17556e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 1.502624840080006e+00 1.502624839969274e+00 1.10732e-10 9.35545e-10 2 -2.884174175605707e+00 -2.884174175446375e+00 1.59332e-10 1.39868e-09 3 2.532880589986955e+00 2.532880590290662e+00 3.03707e-10 1.86895e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -4.191561553726485e+00 -4.191561553671399e+00 5.50866e-11 1.83269e-10 2 -2.366268760749890e+00 -2.366268760803220e+00 5.33302e-11 8.83046e-10 3 -1.671355504719666e+00 -1.671355504740157e+00 2.04907e-11 3.70249e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.648060002504618e+00 3.648060002590673e+00 8.60547e-11 2.02052e-09 2 4.325610628344762e+00 4.325610628282112e+00 6.26503e-11 5.30040e-10 3 -1.168253856867267e+00 -1.168253857068513e+00 2.01246e-10 7.68042e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -9.280992678146713e-01 -9.280992678613215e-01 4.66501e-11 1.62845e-09 2 1.062673817182791e+00 1.062673817177753e+00 5.03797e-12 6.45912e-10 3 1.443064816842455e+00 1.443064816931434e+00 8.89788e-11 1.97110e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -5.667436642229131e-01 -5.667436644601640e-01 2.37251e-10 5.20974e-10 2 2.416437246206392e-01 2.416437246515370e-01 3.08979e-11 1.00609e-09 3 9.692567162022087e-01 9.692567160990737e-01 1.03135e-10 1.58852e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.404435376661833e+00 -1.404435375611486e+00 1.05035e-09 5.87342e-09 * 2 6.773651449658109e-01 6.773651444976194e-01 4.68191e-10 4.36714e-09 3 -2.263115348664791e+00 -2.263115348573743e+00 9.10476e-11 4.98846e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.187405893453986e+00 1.187405891968651e+00 1.48533e-09 3.73684e-09 2 1.972057656733591e+00 1.972057657003549e+00 2.69958e-10 4.49106e-09 3 -1.821482161915788e+00 -1.821482161852864e+00 6.29234e-11 1.29088e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.066361377962032e+00 2.066361377585173e+00 3.76859e-10 3.96731e-10 2 -2.738535973733901e+00 -2.738535973796750e+00 6.28484e-11 2.78302e-11 3 3.951901485941541e+00 3.951901485966043e+00 2.45026e-11 1.22552e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -4.840098547456954e-01 -4.840098547070746e-01 3.86208e-11 6.64023e-11 2 1.483717950697278e+00 1.483717950973855e+00 2.76576e-10 7.71215e-10 3 4.370156952933469e-01 4.370156958084478e-01 5.15101e-10 2.13491e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.011183578946025e-01 9.011183578974340e-01 2.83151e-12 6.06108e-10 2 6.424518335112495e-01 6.424518335249487e-01 1.36993e-11 4.62890e-10 3 3.570924311796986e-02 3.570924312555043e-02 7.58057e-12 8.08195e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.792464176625888e+00 -1.792464175251608e+00 1.37428e-09 3.43007e-10 2 4.565043668205787e+00 4.565043667370902e+00 8.34885e-10 3.57848e-09 3 4.921621075349480e+00 4.921621075563509e+00 2.14030e-10 1.66503e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 7.838498151540045e-01 7.838498152525519e-01 9.85474e-11 2.62815e-10 2 -8.798054569715941e-01 -8.798054569312288e-01 4.03653e-11 4.46561e-09 3 -9.939500198960985e-01 -9.939500199213411e-01 2.52426e-11 7.08991e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -7.913660784075762e-01 -7.913660784078541e-01 2.77889e-13 9.02042e-10 2 1.166908753988445e+00 1.166908753961773e+00 2.66718e-11 7.41177e-10 3 -8.005480561326531e-01 -8.005480561460453e-01 1.33922e-11 2.21767e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.226507030458854e+00 1.226507030350756e+00 1.08098e-10 2.14732e-10 2 -1.745497634315590e+00 -1.745497634148331e+00 1.67259e-10 3.30326e-10 3 1.948321850320020e+00 1.948321850314705e+00 5.31530e-12 2.60764e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -5.963022587612170e-01 -5.963022588848826e-01 1.23666e-10 3.28575e-10 2 1.218097345513971e+00 1.218097345538907e+00 2.49358e-11 6.55716e-10 3 -7.950284344476665e-01 -7.950284343878787e-01 5.97877e-11 2.55075e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -9.692503800140362e-01 -9.692503798917569e-01 1.22279e-10 5.68791e-10 2 4.716015477620789e-02 4.716015476669241e-02 9.51547e-12 8.73877e-11 3 -2.528541788166874e-01 -2.528541788016481e-01 1.50394e-11 6.24389e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.033574172132923e+00 3.033574172120638e+00 1.22853e-11 3.07970e-09 2 -2.988324713783265e+00 -2.988324713532770e+00 2.50495e-10 7.97225e-11 3 7.956098168722507e-01 7.956098167015965e-01 1.70654e-10 4.23611e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 3.518719704844182e-01 3.518719707242477e-01 2.39829e-10 2.31684e-09 2 -1.718030370122621e-02 -1.718030381237129e-02 1.11145e-10 1.99584e-10 3 1.466959183975352e+00 1.466959184040895e+00 6.55433e-11 1.12129e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.317499489255505e+00 -1.317499489132330e+00 1.23175e-10 2.98127e-09 2 1.401614391596869e+00 1.401614391505736e+00 9.11335e-11 1.52571e-09 3 5.633994729175511e-01 5.633994727967180e-01 1.20833e-10 7.93510e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -4.562980275098060e+00 -4.562980274759227e+00 3.38834e-10 2.79173e-09 2 2.012657385142305e+00 2.012657385165479e+00 2.31744e-11 6.07716e-10 3 1.028136695975269e+00 1.028136695888233e+00 8.70359e-11 4.82804e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 6.536804244445801e-01 6.536804245253768e-01 8.07967e-11 7.15877e-10 2 -5.732599637907010e-01 -5.732599637757820e-01 1.49190e-11 8.36332e-10 3 -5.062334132256571e-01 -5.062334133439924e-01 1.18335e-10 3.61506e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 3.009108562213288e+00 3.009108562326746e+00 1.13458e-10 1.55563e-09 2 -2.760871939524495e+00 -2.760871939491886e+00 3.26090e-11 1.60818e-09 3 -4.175949545016537e+00 -4.175949544867904e+00 1.48633e-10 6.87247e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.472661062390824e+00 -1.472661063546900e+00 1.15608e-09 1.76718e-09 2 -1.062473958816146e+00 -1.062473958681154e+00 1.34991e-10 7.40531e-10 3 -6.802365736733760e-01 -6.802365747441932e-01 1.07082e-09 1.87190e-09 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.188575745403200e+00 1.188575745286589e+00 1.16611e-10 3.68774e-09 2 -3.099466426367283e-01 -3.099466426851258e-01 4.83975e-11 4.04278e-10 3 -3.226082411281636e-01 -3.226082410270684e-01 1.01095e-10 9.24075e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -3.317453944094506e-01 -3.317453947131447e-01 3.03694e-10 2.24848e-09 2 3.940702677610820e+00 3.940702677274035e+00 3.36784e-10 1.62533e-09 3 2.000212773179406e+00 2.000212773115800e+00 6.36065e-11 2.66922e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 6.46933e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.46933e-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 6.46933e-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.