!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Bonny_Pasianot_FeCuNi__MO_469343973171_004 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 3.223684308584456e-01 3.223684310115884e-01 1.53143e-10 1.36423e-10 2 -6.317193543190296e-03 -6.317193513109015e-03 3.00813e-11 7.81317e-10 3 -4.279686347518818e-01 -4.279686348516850e-01 9.98032e-11 6.52834e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.088082388283947e-01 -5.088082390014405e-01 1.73046e-10 4.66524e-10 2 6.597595305345985e-01 6.597595305115511e-01 2.30473e-11 1.21262e-09 3 9.449551712246054e-01 9.449551712258738e-01 1.26843e-12 4.80892e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.817661123064113e+00 1.817661122974747e+00 8.93656e-11 1.21339e-10 2 1.386466431635713e-01 1.386466430228201e-01 1.40751e-10 1.23627e-09 3 -1.143092565457087e+00 -1.143092565456201e+00 8.86402e-13 2.88905e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 4.973934690533162e-01 4.973934690239017e-01 2.94145e-11 8.87225e-10 2 5.949291041030916e-01 5.949291042638168e-01 1.60725e-10 3.32657e-10 3 6.225065179593671e-01 6.225065179428534e-01 1.65137e-11 5.13810e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -1.034253134376111e-01 -1.034253134516563e-01 1.40452e-11 1.15144e-10 2 2.554517635545621e-01 2.554517636371579e-01 8.25958e-11 4.29482e-10 3 3.559654790147438e-01 3.559654789993102e-01 1.54335e-11 3.13457e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.556514762124119e-01 -9.556514761522020e-01 6.02098e-11 1.01417e-10 2 4.403668090023379e-01 4.403668088776636e-01 1.24674e-10 2.76977e-10 3 9.026934630821674e-01 9.026934630421798e-01 3.99876e-11 3.37975e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.725627232805444e+00 1.725627232863046e+00 5.76015e-11 1.85322e-09 2 -2.822916279362600e+00 -2.822916279164629e+00 1.97972e-10 7.85256e-10 3 -3.570994434257278e+00 -3.570994434140690e+00 1.16589e-10 4.81926e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.542350537041871e+00 -2.542350536931655e+00 1.10216e-10 6.69803e-10 2 -5.956392792049828e-01 -5.956392792014038e-01 3.57903e-12 4.14120e-10 3 -6.514711384546021e-01 -6.514711384947560e-01 4.01539e-11 9.48390e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 8.879797417501629e-02 8.879797421533470e-02 4.03184e-11 3.23946e-10 2 -2.611759269401365e+00 -2.611759269445681e+00 4.43152e-11 3.36470e-10 3 -2.334474713909652e+00 -2.334474713980997e+00 7.13447e-11 1.08969e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.256440188919807e+00 -1.256440188995912e+00 7.61051e-11 1.30843e-10 2 1.352275681777232e+00 1.352275681844212e+00 6.69802e-11 6.24780e-10 3 -1.830894214006780e+00 -1.830894213884539e+00 1.22241e-10 1.59920e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.648472338701677e-01 -3.648472341129825e-01 2.42815e-10 1.18297e-10 2 -2.151119638502061e+00 -2.151119638472226e+00 2.98357e-11 6.77539e-10 3 1.415358648493363e+00 1.415358648519785e+00 2.64220e-11 7.50120e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.048615904076665e-01 2.048615903514656e-01 5.62009e-11 1.96626e-10 2 2.758763819448693e+00 2.758763819336028e+00 1.12664e-10 1.86739e-09 3 1.879682516262465e+00 1.879682516230637e+00 3.18279e-11 1.29576e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.314745704924459e+00 -1.314745704845127e+00 7.93321e-11 4.00692e-10 2 -2.566552094905830e+00 -2.566552094913999e+00 8.16858e-12 4.66119e-10 3 -3.721615637518132e+00 -3.721615637524832e+00 6.70086e-12 9.09969e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.573816871300181e-01 2.573816871998235e-01 6.98054e-11 6.24394e-10 2 8.792308183130715e-01 8.792308184556423e-01 1.42571e-10 2.40559e-10 3 -2.174583940265153e-01 -2.174583939748542e-01 5.16611e-11 9.54804e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.430833652504534e+00 3.430833652537387e+00 3.28528e-11 6.69150e-10 2 -5.119143106012436e-01 -5.119143106160031e-01 1.47595e-11 1.06266e-10 3 2.247195092424349e+00 2.247195092307228e+00 1.17121e-10 2.61566e-09 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.238763987862473e+00 1.238763987859446e+00 3.02736e-12 7.27257e-10 2 2.474859411409505e+00 2.474859411274617e+00 1.34889e-10 3.33556e-10 3 1.818897792428601e+00 1.818897792448222e+00 1.96214e-11 6.14172e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.792436774013728e+00 -1.792436774025213e+00 1.14846e-11 4.34063e-10 2 -8.784941760411753e-01 -8.784941760683745e-01 2.71992e-11 7.03943e-10 3 7.573592645244448e-01 7.573592645402217e-01 1.57769e-11 6.30186e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 2.081811619720270e+00 2.081811619702285e+00 1.79856e-11 6.97749e-10 2 1.800378722926719e+00 1.800378722955518e+00 2.87990e-11 6.35894e-10 3 3.795217089532330e-01 3.795217090414116e-01 8.81787e-11 6.48392e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.326874232205516e-01 5.326874232026694e-01 1.78823e-11 1.57127e-10 2 6.380033608209965e-01 6.380033608468411e-01 2.58445e-11 2.91586e-10 3 -6.262995847067985e-01 -6.262995846765280e-01 3.02705e-11 2.11330e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 6.059112300419822e-01 6.059112299800714e-01 6.19108e-11 8.85331e-10 2 6.106297223241264e-01 6.106297223571465e-01 3.30201e-11 3.00677e-10 3 -4.557824829851142e-01 -4.557824827724132e-01 2.12701e-10 6.45383e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.236096909322680e+00 -2.236096909320280e+00 2.39986e-12 7.08821e-10 2 2.653652610278285e-01 2.653652609944542e-01 3.33743e-11 2.53293e-10 3 2.093539745228897e+00 2.093539745235146e+00 6.24878e-12 3.71853e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 6.549616587392197e-01 6.549616587325298e-01 6.68998e-12 7.85533e-10 2 2.551657722316025e+00 2.551657722333684e+00 1.76592e-11 4.76656e-10 3 2.438593764496200e+00 2.438593764553864e+00 5.76641e-11 5.41877e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.535824852439611e-01 -7.535824852699315e-01 2.59704e-11 1.75179e-10 2 6.657767363154212e-01 6.657767363099437e-01 5.47751e-12 2.51255e-10 3 -5.750119912119195e-01 -5.750119912260604e-01 1.41409e-11 3.28391e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.240283392630395e-03 6.240283313810119e-03 7.88203e-11 2.17110e-11 2 -3.176026192255055e-02 -3.176026197133499e-02 4.87844e-11 1.93821e-10 3 -1.127501911112954e+00 -1.127501911062250e+00 5.07039e-11 3.51390e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.387930779603237e-01 -7.387930779933772e-01 3.30536e-11 5.46591e-10 2 -1.064234109873811e+00 -1.064234109945401e+00 7.15896e-11 7.05953e-10 3 6.796558296862911e-01 6.796558294749124e-01 2.11379e-10 5.64188e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.153233366299293e+00 -1.153233366509468e+00 2.10175e-10 1.16430e-10 2 1.976644346667443e+00 1.976644346690859e+00 2.34159e-11 2.34310e-10 3 -2.531129765868374e+00 -2.531129765746603e+00 1.21771e-10 9.50512e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.537189996718179e+00 1.537189996576354e+00 1.41825e-10 2.07440e-09 * 2 -4.784145563466012e+00 -4.784145563358703e+00 1.07309e-10 7.05190e-10 3 1.351826564831203e+00 1.351826564625023e+00 2.06180e-10 8.90092e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.643771841323386e+00 -1.643771841411034e+00 8.76486e-11 2.24024e-10 2 1.596843539940407e+00 1.596843540000150e+00 5.97429e-11 5.21936e-10 3 -1.844722225185338e-01 -1.844722226053909e-01 8.68570e-11 2.85038e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.687663994121948e-01 -4.687663996125882e-01 2.00393e-10 6.15357e-10 2 -1.152231669893834e+00 -1.152231670063569e+00 1.69735e-10 7.72732e-10 3 9.270604252238048e-01 9.270604251457116e-01 7.80932e-11 1.65119e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.482879324048543e-01 -6.482879323817213e-01 2.31329e-11 3.40647e-10 2 4.549519156297042e-02 4.549519156756911e-02 4.59869e-12 7.90132e-10 3 -7.090351837968560e-01 -7.090351837813949e-01 1.54612e-11 5.48809e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 3.056925978743013e-01 3.056925977797164e-01 9.45850e-11 1.20866e-09 2 -1.409647365931948e+00 -1.409647365992294e+00 6.03460e-11 4.53881e-10 3 1.799275042924486e-01 1.799275043034965e-01 1.10479e-11 1.40266e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.173053521646982e+00 1.173053521501646e+00 1.45336e-10 2.87057e-10 2 8.816530274420056e-01 8.816530273744746e-01 6.75310e-11 3.13029e-10 3 1.112463386456294e+00 1.112463386556357e+00 1.00063e-10 3.32216e-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 = --------------------------------- = 1.26309e-08 max{(|F_model|+|F_numer|)/2, 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 2.985931938260000e-01 2.985931937881517e-01 3.78482e-11 2.23898e-10 2 -7.704253862877090e-02 -7.704253865240285e-02 2.36319e-11 4.98128e-10 3 5.119510282403216e-02 5.119510291068696e-02 8.66548e-11 2.90856e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -1.615532365528965e+00 -1.615532365650916e+00 1.21951e-10 9.05383e-10 2 8.838630514056199e-02 8.838630504045571e-02 1.00106e-10 4.48001e-10 3 4.092207582482801e-01 4.092207583011145e-01 5.28345e-11 2.86748e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -6.500843173705284e-01 -6.500843173702830e-01 2.45359e-13 2.29899e-10 2 4.675459935552390e-01 4.675459935876654e-01 3.24263e-11 1.22701e-10 3 -1.045830289435978e-01 -1.045830289525890e-01 8.99124e-12 1.69134e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 9.050057123804957e-01 9.050057122969651e-01 8.35305e-11 8.72643e-10 2 2.676749966664748e-01 2.676749967301803e-01 6.37055e-11 1.01296e-09 3 5.728079907998229e-01 5.728079907811955e-01 1.86274e-11 2.80499e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.376065690400353e-01 2.376065690785946e-01 3.85594e-11 5.20864e-10 2 3.395647636455466e-01 3.395647636584549e-01 1.29083e-11 2.83233e-11 3 6.877559594384887e-01 6.877559594409387e-01 2.45004e-12 5.77424e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.714394938689129e-01 -1.714394939507577e-01 8.18449e-11 2.65245e-10 2 3.881617089148682e-01 3.881617088487161e-01 6.61521e-11 7.67019e-10 3 -9.128192547651989e-01 -9.128192549646769e-01 1.99478e-10 8.43545e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.937648288694531e-01 -4.937648288443912e-01 2.50619e-11 1.82998e-10 2 -3.518617200370092e-01 -3.518617200024876e-01 3.45216e-11 5.33572e-10 3 9.879809935173812e-01 9.879809935638048e-01 4.64235e-11 1.69061e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -7.157985314581027e-01 -7.157985313144397e-01 1.43663e-10 1.48257e-09 2 1.313342772688052e+00 1.313342772604509e+00 8.35427e-11 1.27252e-09 3 -2.279363830103874e+00 -2.279363830044509e+00 5.93650e-11 9.96169e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.917574114875590e-01 8.917574114066027e-01 8.09564e-11 5.60742e-10 2 -2.097294364896140e-01 -2.097294366009286e-01 1.11315e-10 2.80478e-10 3 5.666381259687813e-01 5.666381259716701e-01 2.88880e-12 4.68599e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 6.107051878544939e-01 6.107051879162566e-01 6.17627e-11 7.00049e-11 2 -7.904696375483724e-01 -7.904696375011269e-01 4.72455e-11 1.50878e-10 3 6.448108589789712e-01 6.448108589833195e-01 4.34830e-12 1.31568e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.384965044101519e-01 2.384965044353380e-01 2.51860e-11 9.92546e-10 2 3.724782731176884e-01 3.724782729167972e-01 2.00891e-10 8.13258e-10 3 5.523599909194368e-01 5.523599909056078e-01 1.38289e-11 1.35852e-09 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.801610890295147e-01 1.801610890521449e-01 2.26302e-11 8.63601e-11 2 -6.100519694368879e-01 -6.100519694864704e-01 4.95826e-11 1.26984e-10 3 4.319958731107082e-01 4.319958732221396e-01 1.11431e-10 3.83500e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.322825367057591e-02 -2.322825354146433e-02 1.29112e-10 8.04024e-10 2 1.345099963412532e+00 1.345099963433151e+00 2.06182e-11 4.40833e-10 3 -6.911590081652308e-01 -6.911590081637545e-01 1.47626e-12 1.58750e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -6.992133227054795e-01 -6.992133227848355e-01 7.93560e-11 5.77946e-10 2 -1.078012818927830e+00 -1.078012818941554e+00 1.37239e-11 8.66458e-11 3 7.761025975512028e-01 7.761025975257592e-01 2.54436e-11 1.13926e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 1.504420980248535e+00 1.504420979979934e+00 2.68601e-10 1.05486e-09 2 8.946505380226470e-01 8.946505378821420e-01 1.40505e-10 8.20633e-10 3 6.592128523393830e-01 6.592128523341806e-01 5.20239e-12 1.49394e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -7.782115225029480e-01 -7.782115224657378e-01 3.72102e-11 3.87918e-10 2 2.725723306263797e-01 2.725723307982518e-01 1.71872e-10 5.57699e-10 3 -6.974424632537273e-01 -6.974424632136197e-01 4.01076e-11 6.00710e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.028091763293732e-01 9.028091763564012e-01 2.70280e-11 8.94986e-11 2 8.495718848923802e-01 8.495718849245252e-01 3.21450e-11 4.74142e-11 3 1.261037274303682e-01 1.261037274261508e-01 4.21738e-12 1.80939e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.037261712521300e-01 -7.037261712091308e-01 4.29992e-11 6.61899e-10 2 -3.081664764330202e-01 -3.081664763879033e-01 4.51169e-11 1.00740e-10 3 -7.229780615709909e-01 -7.229780615091245e-01 6.18664e-11 4.52271e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -1.047631344596619e+00 -1.047631344701135e+00 1.04515e-10 2.85254e-09 * 2 -3.622269277128969e-01 -3.622269276909632e-01 2.19337e-11 3.20778e-10 3 -7.386552105771885e-01 -7.386552105351156e-01 4.20729e-11 5.96346e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 5.488793022135250e-01 5.488793021055524e-01 1.07973e-10 9.73985e-10 2 2.071656931724744e-01 2.071656931901657e-01 1.76913e-11 3.73163e-10 3 -8.071085401291449e-01 -8.071085400970824e-01 3.20625e-11 7.41884e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.287261555911372e-01 -3.287261556770278e-01 8.58906e-11 3.28771e-10 2 -3.066428133996489e+00 -3.066428133999305e+00 2.81553e-12 9.53140e-10 3 1.850896887567482e+00 1.850896887519915e+00 4.75666e-11 9.61579e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.669124140300327e+00 2.669124140293992e+00 6.33404e-12 8.63267e-10 2 -5.759388009357651e-01 -5.759388010286162e-01 9.28511e-11 7.91796e-10 3 -2.742952806202570e-01 -2.742952805985406e-01 2.17164e-11 6.36261e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -8.106750168976357e-01 -8.106750169427311e-01 4.50955e-11 1.88841e-09 2 6.998209296716752e-01 6.998209295951869e-01 7.64883e-11 2.30277e-10 3 -8.218669009841617e-01 -8.218669009618921e-01 2.22696e-11 4.68614e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 7.180656623855982e-01 7.180656624390689e-01 5.34707e-11 2.64290e-10 2 1.136073266846351e+00 1.136073266879451e+00 3.31000e-11 4.29727e-10 3 1.037248918010151e+00 1.037248918156840e+00 1.46690e-10 4.23581e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 1.129867488697734e+00 1.129867488936497e+00 2.38763e-10 1.13010e-09 2 -5.234811973134998e-01 -5.234811973009182e-01 1.25816e-11 1.10387e-09 3 5.071539920145854e-01 5.071539919174733e-01 9.71121e-11 4.76924e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.119135870108378e+00 -1.119135870078165e+00 3.02136e-11 1.08808e-09 2 -4.569828317147225e-01 -4.569828319441364e-01 2.29414e-10 1.09659e-09 3 -2.586626802800616e+00 -2.586626803177344e+00 3.76728e-10 6.69818e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -1.946684091274975e+00 -1.946684091273900e+00 1.07425e-12 3.63482e-10 2 -1.319676724879409e+00 -1.319676724845676e+00 3.37332e-11 1.36316e-10 3 -3.541619935336798e-01 -3.541619934834777e-01 5.02021e-11 3.46360e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 2.775978658318147e-01 2.775978657577664e-01 7.40483e-11 4.86743e-10 2 -5.921984899498705e-01 -5.921984899889287e-01 3.90582e-11 4.67652e-10 3 -1.358752046286552e-02 -1.358752048056659e-02 1.77011e-11 3.74316e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.445354490622789e+00 -1.445354490647365e+00 2.45759e-11 1.62502e-09 2 1.399827325699810e+00 1.399827326131063e+00 4.31253e-10 6.11549e-10 3 5.422660006967865e-01 5.422660007045118e-01 7.72526e-12 1.46042e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -7.714967928966928e-01 -7.714967920591640e-01 8.37529e-10 2.77858e-09 * 2 -7.847317565535088e-01 -7.847317564661721e-01 8.73367e-11 4.89822e-09 * 3 2.150423960193866e-01 2.150423960074377e-01 1.19489e-11 2.24287e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -6.438354534261779e-01 -6.438354534708419e-01 4.46641e-11 2.69263e-10 2 2.395546416603994e-01 2.395546416160219e-01 4.43776e-11 1.48492e-10 3 -3.021520196134090e-01 -3.021520196542066e-01 4.07976e-11 1.82318e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 2.851447738606343e+00 2.851447738759812e+00 1.53468e-10 3.64310e-10 2 8.255080728245872e-01 8.255080730068709e-01 1.82284e-10 5.12448e-10 3 6.880068900886949e-01 6.880068901135380e-01 2.48431e-11 6.26162e-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 = 13, direction = 1: |F_model - F_numer| error = --------------------------------- = 5.55839e-09 max{(|F_model|+|F_numer|)/2, 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 -3.486723734877853e+00 -3.486723734772895e+00 1.04957e-10 2.75265e-09 2 -6.232448124007994e-01 -6.232448122690536e-01 1.31746e-10 1.24429e-08 * 3 -3.281229372944095e+00 -3.281229373087590e+00 1.43495e-10 1.16825e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -2.355947350342745e+00 -2.355947350002703e+00 3.40043e-10 2.24966e-09 2 7.658481498721069e+00 7.658481499413968e+00 6.92899e-10 1.83341e-10 3 -5.530546318980634e+00 -5.530546319017128e+00 3.64944e-11 7.69215e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.902164188631648e+00 1.902164187897442e+00 7.34206e-10 9.07990e-09 2 -5.326172823204177e+00 -5.326172823510192e+00 3.06015e-10 3.07109e-09 3 7.968034697057699e+00 7.968034696879340e+00 1.78359e-10 5.83063e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 7.365735542612871e-01 7.365735542557146e-01 5.57254e-12 6.42012e-10 2 2.364540753452988e+00 2.364540754199367e+00 7.46379e-10 7.47355e-10 3 -2.800836640771202e-01 -2.800836636358142e-01 4.41306e-10 4.17023e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.421860286761083e+00 2.421860287081981e+00 3.20898e-10 1.77377e-09 2 -1.603879735691514e+00 -1.603879735536370e+00 1.55144e-10 1.98262e-09 3 2.354930593862857e-01 2.354930596104118e-01 2.24126e-10 9.71157e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -9.385080526190127e-01 -9.385080513710443e-01 1.24797e-09 6.31082e-09 2 4.857137681346324e-01 4.857137692240138e-01 1.08938e-09 1.79665e-09 3 7.808004076634814e-01 7.808004079501343e-01 2.86653e-10 1.91064e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -2.935153564822175e-01 -2.935153562952350e-01 1.86983e-10 7.41712e-10 2 -7.955888389098614e-02 -7.955888385581829e-02 3.51679e-11 2.12765e-09 3 7.004720625675330e-01 7.004720626857107e-01 1.18178e-10 9.11892e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.376323303697719e+00 2.376323303971889e+00 2.74170e-10 2.59638e-09 2 1.376230082119992e+00 1.376230081849376e+00 2.70616e-10 1.52055e-08 * 3 7.730896699543497e-01 7.730896690959405e-01 8.58409e-10 3.49213e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 3.690849309983196e-01 3.690849315312082e-01 5.32889e-10 3.51858e-09 2 -1.953946472141701e+00 -1.953946472958201e+00 8.16500e-10 1.66378e-09 3 2.538680112162128e-01 2.538680114823748e-01 2.66162e-10 1.13575e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.710205814176240e+00 2.710205814436539e+00 2.60299e-10 6.88726e-09 2 1.496048235154841e-01 1.496048234320642e-01 8.34199e-11 1.74048e-09 3 -9.707795415695155e-01 -9.707795417807998e-01 2.11284e-10 1.80004e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -3.553667165626814e+00 -3.553667166589118e+00 9.62304e-10 9.56342e-10 2 -2.142778958855692e+00 -2.142778958404380e+00 4.51311e-10 1.22179e-09 3 -1.508586011229522e+00 -1.508586009735245e+00 1.49428e-09 2.08800e-08 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.585608533496966e+00 -2.585608534173947e+00 6.76981e-10 3.23955e-09 2 -3.473341059574504e-01 -3.473341061654837e-01 2.08033e-10 2.93832e-09 3 1.629645676578768e+00 1.629645677643618e+00 1.06485e-09 2.48675e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 7.225401343824129e-01 7.225401362449937e-01 1.86258e-09 2.88297e-09 2 1.067316181796860e+00 1.067316182096053e+00 2.99193e-10 5.26689e-09 3 5.323235779619219e-01 5.323235776849353e-01 2.76987e-10 1.64078e-08 * ----------------------------------------------------------------------------------------------------- 14 Ni 1 -2.715948677353397e-01 -2.715948680920259e-01 3.56686e-10 1.90630e-09 2 5.323913893554247e-01 5.323913893121086e-01 4.33161e-11 2.61036e-09 3 -1.324591384378800e+00 -1.324591384360190e+00 1.86100e-11 1.62202e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.234240915400010e+00 4.234240915623196e+00 2.23186e-10 1.68047e-09 2 -7.491142385210758e+00 -7.491142385512873e+00 3.02115e-10 3.14861e-09 3 -3.129950346243499e+00 -3.129950346345203e+00 1.01704e-10 1.27960e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -9.628010776078769e+00 -9.628010775446711e+00 6.32058e-10 5.13541e-09 2 5.234726798606255e+00 5.234726798713439e+00 1.07184e-10 2.73150e-09 3 -7.856962881992796e+00 -7.856962883547136e+00 1.55434e-09 8.91775e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 6.841395607485042e-01 6.841395608129609e-01 6.44567e-11 6.87978e-10 2 -6.849899457262439e-01 -6.849899453544545e-01 3.71789e-10 3.73940e-10 3 7.075667491303691e-01 7.075667490473716e-01 8.29975e-11 1.19338e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -8.090443898201999e+00 -8.090443897669758e+00 5.32241e-10 1.67252e-09 2 -7.622108547325812e-01 -7.622108549391163e-01 2.06535e-10 3.67425e-09 3 -7.978165751670596e+00 -7.978165752521776e+00 8.51180e-10 3.06652e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -2.348170227902682e+00 -2.348170227882136e+00 2.05458e-11 2.35781e-10 2 -3.404572586426223e+00 -3.404572586506794e+00 8.05707e-11 3.69863e-09 3 9.380120331554836e-01 9.380120338206058e-01 6.65122e-10 8.42180e-07 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.350637156833756e+00 -1.350637156814301e+00 1.94553e-11 9.02310e-10 2 -5.659464775273841e-01 -5.659464782461252e-01 7.18741e-10 6.00306e-09 3 2.796855096649983e+00 2.796855096507314e+00 1.42668e-10 1.93919e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.304338539456148e+00 1.304338538197094e+00 1.25905e-09 4.29392e-09 2 -1.533415857409868e+00 -1.533415857388680e+00 2.11877e-11 2.22143e-09 3 -2.571461226939290e+00 -2.571461227025970e+00 8.66800e-11 2.16044e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 6.672073603960339e-01 6.672073604615532e-01 6.55193e-11 3.41965e-09 2 -2.471291047941076e+00 -2.471291047987128e+00 4.60521e-11 1.72069e-09 3 7.559686575077191e-01 7.559686573052773e-01 2.02442e-10 1.48304e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -9.883919347464925e-01 -9.883919350717112e-01 3.25219e-10 1.50672e-09 2 1.119238666912148e+00 1.119238666769010e+00 1.43138e-10 1.41003e-09 3 -9.892145822868353e-01 -9.892145825270712e-01 2.40236e-10 1.80578e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 9.132941085494654e+00 9.132941085162395e+00 3.32259e-10 4.65498e-10 2 3.358914246110037e+00 3.358914246534591e+00 4.24555e-10 3.22606e-09 3 7.629256669193797e+00 7.629256668445340e+00 7.48457e-10 7.01826e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.040272753436620e+00 -1.040272753290804e+00 1.45815e-10 3.89728e-09 2 1.355802220107656e+00 1.355802219797732e+00 3.09923e-10 3.74627e-09 3 -3.760170491071807e+00 -3.760170491401426e+00 3.29619e-10 8.49195e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.095729601002960e+00 2.095729600198721e+00 8.04238e-10 6.09714e-09 2 3.888216774563136e-01 3.888216773443424e-01 1.11971e-10 2.95701e-09 3 3.410113585899888e-01 3.410113590045536e-01 4.14565e-10 8.05029e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 5.861996193781241e+00 5.861996194007475e+00 2.26234e-10 1.32169e-08 * 2 -3.350770796692290e+00 -3.350770796018311e+00 6.73979e-10 2.68697e-09 3 1.509635318233714e+00 1.509635318208825e+00 2.48883e-11 7.40650e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.994092612130364e+00 -3.994092612198716e+00 6.83520e-11 1.10745e-07 * 2 3.390792465805735e+00 3.390792465882162e+00 7.64273e-11 4.98787e-10 3 2.883484435455190e-01 2.883484435306178e-01 1.49012e-11 1.60110e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.378903110452461e+00 1.378903110844060e+00 3.91599e-10 3.04806e-09 2 1.760770979768373e+00 1.760770979689392e+00 7.89813e-11 4.34889e-09 3 4.092181127338006e+00 4.092181127473807e+00 1.35801e-10 3.18130e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 6.037258743823894e+00 6.037258743977326e+00 1.53432e-10 3.38511e-09 2 3.272034695962531e+00 3.272034695829295e+00 1.33236e-10 4.54770e-10 3 9.611308396425470e+00 9.611308396545649e+00 1.20179e-10 4.51785e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.069888836074852e+00 -1.069888836163690e+00 8.88385e-11 2.63356e-10 2 9.232724746470092e-02 9.232724739378237e-02 7.09185e-11 6.43679e-10 3 -1.058186435186715e+00 -1.058186435187801e+00 1.08602e-12 2.51005e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -6.400340668781297e-01 -6.400340670093947e-01 1.31265e-10 1.81300e-09 2 -1.266451751481453e+00 -1.266451751397561e+00 8.38920e-11 4.40457e-10 3 -1.303943003585075e+00 -1.303943003653471e+00 6.83962e-11 1.99056e-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 = 13, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.57782e-09 max{(|F_model|+|F_numer|)/2, 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 6.437043180632973e-01 4.546696688706433e-01 1.89035e-01 3.95141e-11 2 5.620001869950501e-01 2.660226512241835e-01 2.95978e-01 8.75913e-10 3 5.198970371606608e-01 3.760470110114804e-01 1.43850e-01 1.18121e-08 ----------------------------------------------------------------------------------------------------- 2 Cu 1 3.830962337891672e-01 4.975465527782120e-01 1.14450e-01 3.97354e-10 2 -1.633529937158201e+00 -1.515320931692301e+00 1.18209e-01 2.24205e-10 3 -1.640006088511802e+00 -1.683825018028968e+00 4.38189e-02 9.59262e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -8.904947907031433e-01 -8.409551989446246e-01 4.95396e-02 9.43507e-10 2 -3.435475997216025e+00 -3.498332482577392e+00 6.28565e-02 3.09022e-07 * 3 -4.390741049264468e+00 -4.384597143688318e+00 6.14391e-03 4.31758e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.818256559333985e+00 -1.839600634228155e+00 2.13441e-02 1.02144e-08 2 -1.442478279202732e+00 -1.265767071903243e+00 1.76711e-01 2.35415e-10 3 9.409913161930819e-01 9.563645525829809e-01 1.53732e-02 6.73222e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -6.495833838205657e-01 -6.148545719752520e-01 3.47288e-02 4.91885e-09 2 -1.366348715597236e-01 -6.746841946575906e-02 6.91665e-02 9.45676e-10 3 -1.540594884307475e-01 -9.633560434189820e-02 5.77239e-02 4.03957e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.932745337965353e+00 1.925242328657323e+00 7.50301e-03 9.78932e-10 2 1.518947889135162e-01 1.398731771896101e-01 1.20216e-02 6.27876e-10 3 -8.441009489323391e-01 -8.340855753672248e-01 1.00154e-02 2.76212e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 8.985286825114039e-01 9.455422974571327e-01 4.70136e-02 2.85341e-09 2 -1.445895786403471e+00 -1.437116914909185e+00 8.77887e-03 4.05320e-10 3 -9.350169012559771e-01 -1.016207660397998e+00 8.11908e-02 1.39205e-08 ----------------------------------------------------------------------------------------------------- 8 Fe 1 9.294429156364660e-01 9.889713733305664e-01 5.95285e-02 5.99544e-09 2 -2.772320703761897e+00 -2.899500782192695e+00 1.27180e-01 1.09300e-08 3 2.957587217189505e+00 2.845870898275965e+00 1.11716e-01 1.05592e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -4.165595407612631e+00 -4.180255896195426e+00 1.46605e-02 8.69259e-09 2 -2.288298815009809e+00 -2.269810003594038e+00 1.84888e-02 6.22963e-09 3 -1.621345676109848e+00 -1.637537287026617e+00 1.61916e-02 4.09117e-09 ----------------------------------------------------------------------------------------------------- 10 Fe 1 3.883178345870245e+00 3.862653676507363e+00 2.05247e-02 2.82440e-09 2 4.065857141479710e+00 4.252279772109986e+00 1.86423e-01 2.35520e-09 3 -1.645481235615495e+00 -1.767471057075189e+00 1.21990e-01 3.15676e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.142420147048850e+00 -1.250482194415655e+00 1.08062e-01 7.74657e-09 2 6.279055781977313e-01 4.444798647371708e-01 1.83426e-01 1.30519e-08 3 1.372787929133126e+00 1.359152646264599e+00 1.36353e-02 9.52006e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -1.139471371342740e+00 -1.118880193060821e+00 2.05912e-02 2.10564e-10 2 -1.583342709719153e-01 -1.394103577549297e-01 1.89239e-02 1.52524e-09 3 1.633624401576139e+00 1.613132082212718e+00 2.04923e-02 1.37547e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.076626142440047e+00 -2.022115418103169e+00 5.45107e-02 2.46621e-09 2 1.462030567519641e+00 1.436796153964237e+00 2.52344e-02 4.49141e-07 * 3 -2.299847427036787e+00 -2.286854604949920e+00 1.29928e-02 3.99974e-08 * ----------------------------------------------------------------------------------------------------- 14 Fe 1 8.550806535868375e-01 8.591254320921824e-01 4.04478e-03 2.93201e-08 * 2 1.640822627828048e+00 1.648311430474635e+00 7.48880e-03 5.42531e-07 * 3 -1.574285820892205e+00 -1.563123162392633e+00 1.11627e-02 4.25310e-09 ----------------------------------------------------------------------------------------------------- 15 Fe 1 9.635683661303491e-01 1.005518182408241e+00 4.19498e-02 5.05294e-10 2 -1.578491399449324e+00 -1.536548789226422e+00 4.19426e-02 7.34288e-10 3 3.742098438374579e+00 3.771320020537426e+00 2.92216e-02 6.80608e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.569291480956771e+00 2.613098637372515e+00 4.38072e-02 1.38345e-08 2 5.865082855655124e-01 6.506617700209526e-01 6.41535e-02 1.81494e-09 3 -1.130220538369075e+00 -1.077785179552317e+00 5.24354e-02 1.95983e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 7.534460453765598e-01 7.125881927072952e-01 4.08579e-02 5.80257e-09 2 3.225682783464175e-01 2.201948919935922e-01 1.02373e-01 2.02443e-08 3 -1.118536469464462e+00 -1.052602071875480e+00 6.59344e-02 6.95588e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.808642908784366e+00 -1.803534151757831e+00 5.10876e-03 2.61102e-08 * 2 4.605048243281471e+00 4.625290020868916e+00 2.02418e-02 2.63688e-07 * 3 5.033709880104906e+00 5.033503119235163e+00 2.06761e-04 9.31385e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.365752778857694e+00 1.273212560835477e+00 9.25402e-02 2.80084e-09 2 -6.313456133923467e-01 -8.245565049961883e-01 1.93211e-01 4.58647e-10 3 -5.889822821318665e-01 -5.281309354071737e-01 6.08513e-02 6.28546e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -8.531112347384215e-01 -9.062638222574366e-01 5.31526e-02 4.43318e-09 2 1.538615740710852e+00 1.601261242484672e+00 6.26455e-02 3.66094e-09 3 -3.521129059768114e-01 -3.250639123933290e-01 2.70490e-02 2.91787e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.287636904324298e+00 1.194327195924202e+00 9.33097e-02 1.52905e-10 2 -1.455996741894025e+00 -1.495362772761529e+00 3.93660e-02 1.77767e-09 3 2.290073985037277e+00 2.246552991610652e+00 4.35210e-02 3.09553e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 -5.994577850971868e-01 -5.154634676674397e-01 8.39943e-02 3.31452e-09 2 1.105232656922106e+00 1.016445391052062e+00 8.87873e-02 1.62213e-09 3 1.106933019217390e+00 1.188442145304772e+00 8.15091e-02 2.04022e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.185952049017888e+00 -9.599200698326621e-01 2.26032e-01 3.60183e-09 2 1.178991393547369e+00 1.130507963233057e+00 4.84834e-02 4.20661e-09 3 -1.247727841256222e+00 -1.251329787065018e+00 3.60195e-03 5.94563e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.136038741700387e+00 3.046285165121761e+00 8.97536e-02 2.04796e-09 2 -2.838671432717683e+00 -2.757641772301195e+00 8.10297e-02 6.74590e-09 3 1.649696581222081e-01 2.117259953255656e-01 4.67563e-02 3.06253e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.289592374831499e+00 1.136019469300897e+00 1.53573e-01 1.68071e-09 2 -3.307521983069166e-01 -2.357457390062512e-01 9.50065e-02 1.87095e-09 3 -4.544892355112295e-01 -3.227183152322177e-01 1.31771e-01 1.25479e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -3.520561628091844e+00 -3.538075387280632e+00 1.75138e-02 2.61161e-09 2 1.406066565604358e+00 1.515882996557863e+00 1.09816e-01 1.06772e-07 * 3 2.652367677117425e+00 2.694901839620054e+00 4.25342e-02 3.68239e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -4.284049306221381e+00 -4.307634026514872e+00 2.35847e-02 6.51651e-10 2 1.930237903359690e+00 1.886759022681821e+00 4.34789e-02 1.48658e-09 3 7.135408400471048e-01 7.913142250638910e-01 7.77734e-02 3.94175e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 7.909818373215654e-01 8.654788961144184e-01 7.44971e-02 1.74665e-09 2 -2.330853795514631e-01 -2.773695106033041e-01 4.42841e-02 3.43117e-09 3 -4.151161983614213e-01 -4.822623852123010e-01 6.71462e-02 1.35817e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 2.811583264974033e+00 2.778239753522356e+00 3.33435e-02 1.54204e-09 2 -3.389141080926711e+00 -3.379736985650547e+00 9.40410e-03 2.03056e-09 3 -4.155368326919751e+00 -4.155664211589695e+00 2.95885e-04 8.23344e-08 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -9.179911028658090e-01 -9.642700130797607e-01 4.62789e-02 1.45168e-09 2 8.353601875517672e-01 7.199264561395986e-01 1.15434e-01 2.70942e-09 3 -1.692264113586307e+00 -1.691718760128353e+00 5.45353e-04 5.72126e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.223241506826815e+00 1.294814220500397e+00 7.15727e-02 1.42243e-08 2 -2.108174469740355e+00 -1.892911228716115e+00 2.15263e-01 1.35921e-08 3 1.104980294120646e+00 1.023968234158852e+00 8.10121e-02 7.21625e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -6.646959716038783e-01 -5.910285530718981e-01 7.36674e-02 1.45974e-09 2 3.859486831439366e+00 3.937907486910583e+00 7.84207e-02 5.58297e-10 3 2.026140854232763e+00 2.045016919304064e+00 1.88761e-02 2.31666e-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 = 1, direction = 2: |F_model - F_numer| error = --------------------------------- = 7.14902e-01 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.14902e-01 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 7.14902e-01 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. 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.