!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 Supported species : Cu 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 = 3.615001678466797 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.541724501605528e-01 3.541724501785812e-01 1.80285e-11 5.94284e-10 2 5.324768523133490e-02 5.324768526270571e-02 3.13708e-11 2.95869e-10 3 -2.459980982299777e-01 -2.459980981467135e-01 8.32641e-11 2.74693e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.309296289904902e-01 -4.309296289239309e-01 6.65593e-11 1.00757e-08 * 2 8.800901281294395e-01 8.800901281572828e-01 2.78433e-11 1.87892e-09 3 6.894992602514352e-01 6.894992602648352e-01 1.34001e-11 4.68544e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 3.212185220202732e-01 3.212185221170287e-01 9.67555e-11 7.16087e-10 2 7.697406155326176e-01 7.697406155509456e-01 1.83280e-11 9.74311e-10 3 1.025783698770151e+00 1.025783698672464e+00 9.76874e-11 3.12830e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.471238936710611e-01 8.471238937341875e-01 6.31264e-11 9.22198e-10 2 4.715336797590096e-01 4.715336798166715e-01 5.76619e-11 1.08956e-09 3 9.378205604425656e-01 9.378205604628115e-01 2.02459e-11 5.95388e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.420983510819384e-01 3.420983511809723e-01 9.90338e-11 1.19436e-09 2 2.037445357173134e-01 2.037445358007857e-01 8.34723e-11 9.28965e-10 3 1.380543223167799e-01 1.380543223349225e-01 1.81426e-11 3.46139e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.862970246491375e-01 -8.862970246177887e-01 3.13488e-11 2.36026e-10 2 5.062127616160438e-01 5.062127616641863e-01 4.81425e-11 1.03644e-09 3 8.214605357992598e-01 8.214605357826447e-01 1.66152e-11 1.50761e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.284245007184699e+00 1.284245007232176e+00 4.74778e-11 1.19742e-10 2 -2.289541783812170e+00 -2.289541783494383e+00 3.17787e-10 3.36999e-09 * 3 -2.874766170114303e+00 -2.874766170076585e+00 3.77183e-11 8.13730e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.195767724684013e+00 -2.195767724733748e+00 4.97344e-11 2.51058e-10 2 -5.461487082280529e-01 -5.461487080788077e-01 1.49245e-10 2.98829e-10 3 -5.378598820159326e-01 -5.378598819740122e-01 4.19204e-11 3.30857e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 2.084745676366921e-01 2.084745674053018e-01 2.31390e-10 2.24149e-09 2 -2.222843059162265e+00 -2.222843059129474e+00 3.27911e-11 7.17888e-10 3 -1.746077404308971e+00 -1.746077404957051e+00 6.48080e-10 8.57550e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.009958919171865e+00 -1.009958919167649e+00 4.21641e-12 4.12120e-10 2 1.049812003945796e+00 1.049812003912213e+00 3.35834e-11 4.38274e-11 3 -1.466515526551589e+00 -1.466515526552999e+00 1.40998e-12 3.27585e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.272673790027595e-01 -1.272673790893245e-01 8.65650e-11 3.40462e-10 2 -1.940157385472921e+00 -1.940157385540101e+00 6.71798e-11 3.39391e-09 * 3 1.098077839192453e+00 1.098077839213927e+00 2.14746e-11 4.64441e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.843639512007569e-01 2.843639510944414e-01 1.06315e-10 2.42367e-09 2 2.066632060005250e+00 2.066632060034174e+00 2.89240e-11 1.44507e-09 3 1.624844774525185e+00 1.624844774515498e+00 9.68625e-12 6.42366e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.180759248842764e+00 -1.180759248754173e+00 8.85905e-11 3.38248e-10 2 -2.291582559919793e+00 -2.291582559996898e+00 7.71054e-11 6.66429e-10 3 -2.996929986139889e+00 -2.996929986214254e+00 7.43645e-11 6.79413e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.574871085633619e-01 1.574871084985500e-01 6.48118e-11 1.14065e-10 2 7.301926438002740e-01 7.301926438170302e-01 1.67562e-11 3.22225e-10 3 -1.502613174623751e-01 -1.502613174861208e-01 2.37457e-11 1.03658e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.766875263269112e+00 2.766875263221925e+00 4.71871e-11 4.77305e-10 2 -6.566217334972887e-01 -6.566217335026211e-01 5.33240e-12 5.64469e-10 3 2.002203261994130e+00 2.002203262069009e+00 7.48792e-11 1.14536e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.015196166904186e+00 1.015196166852236e+00 5.19496e-11 3.23050e-10 2 2.055212422931478e+00 2.055212422880455e+00 5.10236e-11 4.12454e-10 3 1.556981860421861e+00 1.556981860445077e+00 2.32163e-11 2.29706e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 5.091393284370879e-01 5.091393285204060e-01 8.33181e-11 3.43783e-10 2 3.560628727925149e-01 3.560628727297046e-01 6.28103e-11 2.43497e-10 3 -5.527763526003590e-01 -5.527763525826137e-01 1.77452e-11 3.53433e-09 * ----------------------------------------------------------------------------------------------------- 18 Cu 1 5.686972826982676e-01 5.686972826676074e-01 3.06601e-11 4.08475e-10 2 4.923246742269368e-01 4.923246742153449e-01 1.15918e-11 2.57090e-09 3 -8.453443141520024e-01 -8.453443141449026e-01 7.09977e-12 5.03967e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 4.310333405311931e-01 4.310333405329008e-01 1.70763e-12 3.09995e-10 2 3.531810759609899e-01 3.531810759018914e-01 5.90984e-11 2.44987e-10 3 -5.892530171562225e-01 -5.892530171112128e-01 4.50097e-11 3.02125e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 4.633649645214937e-01 4.633649645041686e-01 1.73251e-11 7.66344e-10 2 7.226108985966146e-01 7.226108986023829e-01 5.76827e-12 4.08211e-10 3 -3.811335924935059e-01 -3.811335924658440e-01 2.76619e-11 1.79012e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.024015353647961e+00 -2.024015353488148e+00 1.59813e-10 6.91877e-10 2 2.498393674530046e-01 2.498393674382950e-01 1.47096e-11 1.17470e-09 3 1.515544158940195e+00 1.515544158961859e+00 2.16638e-11 7.35142e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.342545557602510e-01 4.342545557846509e-01 2.43999e-11 1.05598e-10 2 2.312425305553351e+00 2.312425305548552e+00 4.79883e-12 4.41779e-10 3 1.896003702870716e+00 1.896003702835854e+00 3.48623e-11 9.39420e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.314543689811472e-01 -6.314543689921653e-01 1.10182e-11 1.27753e-09 2 5.913615641704676e-01 5.913615641371890e-01 3.32786e-11 1.74526e-10 3 -4.434697991305555e-01 -4.434697991866592e-01 5.61038e-11 7.48268e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 8.337705715583026e-02 8.337705713632403e-02 1.95062e-11 2.30833e-10 2 3.029339322057005e-01 3.029339321867949e-01 1.89057e-11 1.31099e-10 3 -8.024864828207244e-01 -8.024864826445157e-01 1.76209e-10 2.78054e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -9.950456580748400e-01 -9.950456579587020e-01 1.16138e-10 4.86928e-10 2 -1.269417624721087e+00 -1.269417624740203e+00 1.91160e-11 5.52644e-10 3 4.507503180094519e-01 4.507503179819847e-01 2.74672e-11 6.19252e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -7.995178146780609e-01 -7.995178146626528e-01 1.54081e-11 1.00391e-10 2 1.785595474738066e+00 1.785595474708775e+00 2.92903e-11 1.16406e-08 * 3 -2.159777337518586e+00 -2.159777337446833e+00 7.17533e-11 5.82282e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.508206766032920e+00 1.508206765917407e+00 1.15513e-10 4.80823e-10 2 -4.079670028412766e+00 -4.079670028379750e+00 3.30163e-11 2.24605e-10 3 1.302727121054211e+00 1.302727121073565e+00 1.93541e-11 9.86724e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.230682022532133e+00 -1.230682022494676e+00 3.74565e-11 1.50516e-09 2 1.167028059115228e+00 1.167028059175606e+00 6.03784e-11 3.55434e-10 3 -2.903044644309637e-01 -2.903044644847325e-01 5.37688e-11 1.47175e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.725380987185661e-01 -4.725380987544607e-01 3.58946e-11 3.28687e-10 2 -1.078684109220995e+00 -1.078684109131235e+00 8.97606e-11 4.10406e-10 3 8.106525304920127e-01 8.106525304030875e-01 8.89252e-11 3.25180e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.562852835709092e-01 -6.562852835545439e-01 1.63654e-11 5.69347e-10 2 -2.933467052616201e-02 -2.933467057179261e-02 4.56306e-11 1.96197e-10 3 -7.117663165297105e-01 -7.117663166013087e-01 7.15983e-11 9.89096e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.445275253334357e-01 1.445275252029533e-01 1.30482e-10 8.92529e-10 2 -1.385783665015290e+00 -1.385783664958875e+00 5.64151e-11 5.08651e-10 3 8.486777477558105e-02 8.486777483398715e-02 5.84061e-11 5.88706e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 9.166624233815345e-01 9.166624233769851e-01 4.54936e-12 1.38247e-10 2 6.700035665073607e-01 6.700035666098126e-01 1.02452e-10 1.40224e-09 3 8.394483417996820e-01 8.394483418372439e-01 3.75620e-11 1.09308e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 1.55552e-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 = 3.5199995040893555 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.302538357892708e-01 2.302538356595016e-01 1.29769e-10 2.32697e-10 2 -2.016580553573417e-01 -2.016580553886438e-01 3.13021e-11 7.64143e-11 3 -9.347306253410650e-02 -9.347306253428914e-02 1.82632e-13 8.36226e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -7.076714164083181e-01 -7.076714163509408e-01 5.73773e-11 1.33447e-09 2 5.647957269501943e-01 5.647957270106625e-01 6.04682e-11 2.37487e-10 3 6.458688200158651e-01 6.458688197501367e-01 2.65728e-10 3.41086e-09 * ----------------------------------------------------------------------------------------------------- 3 Ni 1 -5.968626888002957e-01 -5.968626888329389e-01 3.26432e-11 2.82901e-10 2 2.331567316877355e-01 2.331567316013539e-01 8.63815e-11 4.13687e-10 3 4.396222298901207e-02 4.396222315810772e-02 1.69096e-10 3.67416e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 7.703233725027311e-01 7.703233724330972e-01 6.96339e-11 2.75395e-10 2 6.304010750177422e-01 6.304010748958943e-01 1.21848e-10 1.72207e-11 3 1.026751403007967e+00 1.026751402943294e+00 6.46729e-11 4.79235e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -6.263745510056186e-01 -6.263745510947627e-01 8.91441e-11 1.64422e-10 2 -2.492468312524575e-01 -2.492468312050637e-01 4.73938e-11 3.68779e-10 3 7.392327069582482e-01 7.392327069090445e-01 4.92036e-11 5.76349e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.966176642169897e-01 1.966176641553893e-01 6.16004e-11 4.70440e-10 2 4.883887422156593e-01 4.883887420259151e-01 1.89744e-10 4.92970e-10 3 -1.001714397541253e+00 -1.001714397284269e+00 2.56984e-10 6.81696e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -3.140122371456902e-01 -3.140122371528160e-01 7.12580e-12 1.04586e-09 2 -1.652103386978069e-01 -1.652103382505626e-01 4.47244e-10 3.01862e-09 3 6.791044802597109e-01 6.791044803324042e-01 7.26933e-11 2.00479e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.408994834428212e+00 -1.408994834463454e+00 3.52416e-11 9.49784e-10 2 2.132733322984411e+00 2.132733323521393e+00 5.36982e-10 6.17825e-10 3 -5.356034205077682e+00 -5.356034205346334e+00 2.68652e-10 3.02386e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.199282073587932e-01 1.199282073448162e-01 1.39770e-11 3.91577e-10 2 -6.602301460689283e-01 -6.602301460710942e-01 2.16593e-12 5.07410e-10 3 1.586450648817453e-01 1.586450649963199e-01 1.14575e-10 5.15106e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 9.114752554528823e-01 9.114752553506488e-01 1.02234e-10 8.53959e-11 2 -4.289938030020640e-01 -4.289938029834554e-01 1.86086e-11 5.32726e-10 3 4.993565438010049e-01 4.993565438904571e-01 8.94522e-11 2.45674e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.492823150407602e+00 1.492823150450324e+00 4.27218e-11 3.92413e-10 2 -7.897726749911886e-01 -7.897726750149952e-01 2.38065e-11 1.29599e-10 3 1.125961901856591e+00 1.125961901763234e+00 9.33562e-11 1.20550e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 2.991903129285771e-01 2.991903129177833e-01 1.07938e-11 1.64114e-10 2 -3.504698539703995e-01 -3.504698538563197e-01 1.14080e-10 1.36895e-10 3 7.739831373917543e-01 7.739831375292914e-01 1.37537e-10 6.43864e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.470256994895225e+00 -1.470256994901812e+00 6.58695e-12 2.09355e-09 2 3.712112983621013e-01 3.712112983545650e-01 7.53630e-12 5.67976e-10 3 -1.351545759005257e+00 -1.351545758882221e+00 1.23036e-10 1.95836e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.009820930092348e+00 1.009820929883564e+00 2.08784e-10 1.78667e-10 2 -4.034361594547395e-01 -4.034361595228900e-01 6.81505e-11 5.60110e-10 3 -1.132261188081636e+00 -1.132261187838800e+00 2.42836e-10 1.35309e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.775257511276738e+00 3.775257511460974e+00 1.84236e-10 1.26996e-09 2 8.464231278356668e-01 8.464231281089384e-01 2.73272e-10 4.35270e-10 3 5.411018489637679e-01 5.411018487215703e-01 2.42198e-10 6.37994e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.936888173537214e+00 -2.936888173524081e+00 1.31326e-11 4.88840e-10 2 9.328588151292457e-01 9.328588152991667e-01 1.69921e-10 8.07844e-10 3 1.789006307862618e+00 1.789006307731011e+00 1.31608e-10 5.29122e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.945980280844597e-01 9.945980287353384e-01 6.50879e-10 3.68793e-09 * 2 8.615541263398314e-01 8.615541261243382e-01 2.15493e-10 3.98212e-09 * 3 -5.043489358058340e-01 -5.043489356095022e-01 1.96332e-10 1.21336e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -6.757762623862029e-01 -6.757762624451495e-01 5.89466e-11 3.66591e-10 2 -8.344049552485191e-01 -8.344049551758183e-01 7.27008e-11 8.73010e-10 3 -1.489787685489635e+00 -1.489787685547177e+00 5.75415e-11 4.32022e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.847751513916019e+00 -1.847751513857567e+00 5.84519e-11 1.33843e-10 2 -1.283926359236680e+00 -1.283926359374958e+00 1.38278e-10 7.26766e-10 3 -3.346799057206178e-01 -3.346799054921177e-01 2.28500e-10 1.92609e-08 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 6.919783050721707e-01 6.919783050203646e-01 5.18061e-11 2.41997e-10 2 5.592876696402864e-01 5.592876697065328e-01 6.62463e-11 2.78926e-11 3 -7.727833868542971e-01 -7.727833868343404e-01 1.99567e-11 5.95387e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -9.977442489475545e-01 -9.977442489923908e-01 4.48362e-11 5.93790e-10 2 -6.034166757267545e+00 -6.034166757093908e+00 1.73636e-10 6.92054e-09 * 3 3.054336194347005e+00 3.054336194338503e+00 8.50209e-12 9.52976e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.629365039972638e+00 4.629365039979491e+00 6.85318e-12 2.33967e-10 2 -8.295162454824128e-01 -8.295162454474384e-01 3.49744e-11 2.58974e-10 3 -1.484479101835452e+00 -1.484479101787964e+00 4.74876e-11 2.57947e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.601740307550240e-01 -7.601740306379078e-01 1.17116e-10 2.84459e-10 2 6.974000754767994e-01 6.974000754450105e-01 3.17889e-11 2.52905e-10 3 -8.880146467674601e-01 -8.880146467911877e-01 2.37276e-11 5.98215e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 3.369096201388944e-01 3.369096203261247e-01 1.87230e-10 7.30781e-10 2 2.687525137377744e+00 2.687525137176629e+00 2.01115e-10 4.28250e-10 3 2.211659353153333e+00 2.211659353051988e+00 1.01345e-10 7.48298e-09 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 6.772649882502483e-01 6.772649882451253e-01 5.12301e-12 1.45521e-09 2 -6.306319247654364e-01 -6.306319248430514e-01 7.76150e-11 3.92937e-10 3 -5.740275501637049e-01 -5.740275502648835e-01 1.01179e-10 1.11080e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 9.444888417319630e-01 9.444888418086103e-01 7.66472e-11 3.41957e-10 2 1.118414737590684e-01 1.118414737475405e-01 1.15279e-11 2.71298e-09 3 -7.633110145015953e+00 -7.633110144951434e+00 6.45191e-11 6.08923e-09 * ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.168419260012046e+00 -1.168419260006994e+00 5.05218e-12 2.38466e-10 2 -2.043774649665666e+00 -2.043774649557531e+00 1.08135e-10 4.52854e-10 3 1.138444393695084e+00 1.138444393762833e+00 6.77487e-11 7.76108e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.124220113720917e+00 -3.124220113582854e+00 1.38063e-10 1.40050e-09 2 1.478648356131734e-01 1.478648356398136e-01 2.66402e-11 1.48636e-10 3 2.743043925710100e+00 2.743043925812986e+00 1.02885e-10 3.52057e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.161223047688735e+00 -3.161223048005536e+00 3.16801e-10 1.39383e-09 2 2.762072252433642e+00 2.762072252384007e+00 4.96354e-11 8.86754e-10 3 2.918547426561269e+00 2.918547426421230e+00 1.40040e-10 4.17284e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -9.040859184978755e-01 -9.040859183953549e-01 1.02521e-10 3.91054e-10 2 -6.496728693944223e-01 -6.496728693179515e-01 7.64707e-11 3.14569e-10 3 -3.992119368539229e-01 -3.992119368456761e-01 8.24679e-12 2.58260e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -5.122749938258840e-01 -5.122749940053640e-01 1.79480e-10 2.55130e-11 2 8.399954834178459e-01 8.399954833552242e-01 6.26217e-11 7.68685e-10 3 7.889286008532325e-01 7.889286006264297e-01 2.26803e-10 5.43181e-11 ----------------------------------------------------------------------------------------------------- 32 Ni 1 4.132435222694522e+00 4.132435221581664e+00 1.11286e-09 1.08487e-09 2 6.876017296144590e-01 6.876017280892193e-01 1.52524e-09 1.15655e-09 3 2.137537574438503e+00 2.137537574289349e+00 1.49154e-10 1.89295e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 3, direction = 3: |F_model - F_numer| error = ----------------------- = 3.84639e-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 Ni | a0 = 3.5834686348677676 | (Configuration in file "config-CuNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.776267948542226e-01 1.776267948113349e-01 4.28877e-11 1.67691e-10 2 -1.726198043411193e-01 -1.726198043838934e-01 4.27741e-11 1.64129e-09 3 3.653436624259497e-01 3.653436624573730e-01 3.14233e-11 5.39442e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.640864500395159e+00 -2.640864500370947e+00 2.42113e-11 1.03640e-09 2 2.606501805297524e+00 2.606501805234078e+00 6.34461e-11 1.58294e-09 3 -2.020968414632396e+00 -2.020968414785862e+00 1.53466e-10 1.08738e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -1.552311998747862e+00 -1.552311999006544e+00 2.58682e-10 6.42177e-10 2 -4.237019459469463e+00 -4.237019459535879e+00 6.64153e-11 3.38932e-10 3 -1.533447072782748e+00 -1.533447073020485e+00 2.37737e-10 5.91000e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.444447924512294e+00 -1.444447925584418e+00 1.07212e-09 1.49334e-09 2 9.639750498268630e-01 9.639750498998514e-01 7.29884e-11 1.37254e-10 3 7.991382903829527e-01 7.991382904392248e-01 5.62721e-11 4.00701e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.730198334282892e+00 2.730198334306740e+00 2.38476e-11 3.80204e-09 2 -2.986451614369184e+00 -2.986451614197939e+00 1.71245e-10 1.47753e-09 3 -1.051315950852955e+00 -1.051315950645930e+00 2.07026e-10 1.99606e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 4.395147413663331e-01 4.395147413670518e-01 7.18703e-13 6.33882e-10 2 -6.129871574893275e-02 -6.129871576093591e-02 1.20032e-11 1.55020e-10 3 7.938021964693451e-02 7.938021952797469e-02 1.18960e-10 1.47306e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -9.115571677854489e-01 -9.115571676993589e-01 8.60900e-11 4.61897e-10 2 6.045244466739704e-01 6.045244466732984e-01 6.72018e-13 2.31546e-10 3 7.131576150126052e-01 7.131576150168752e-01 4.27003e-12 1.18289e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 3.463151170245460e+00 3.463151170368691e+00 1.23230e-10 4.66249e-12 2 -8.873468078111416e-01 -8.873468078321007e-01 2.09591e-11 3.35309e-10 3 4.681503131734107e+00 4.681503131692823e+00 4.12843e-11 2.05217e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.722074209969205e+00 -1.722074209943771e+00 2.54341e-11 9.24649e-10 2 -3.977704495461848e+00 -3.977704495336077e+00 1.25771e-10 4.56033e-10 3 -1.569723836025413e+00 -1.569723836098255e+00 7.28424e-11 8.87316e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.389702402468712e+00 2.389702402458046e+00 1.06661e-11 2.48206e-11 2 1.288331046866112e+00 1.288331046940761e+00 7.46487e-11 1.03971e-08 * 3 -2.632071356225371e-01 -2.632071357894383e-01 1.66901e-10 1.18464e-08 * ----------------------------------------------------------------------------------------------------- 11 Cu 1 -2.134906136662965e+00 -2.134906136828630e+00 1.65665e-10 1.09068e-09 2 1.902825595107088e+00 1.902825595243335e+00 1.36247e-10 1.06140e-09 3 9.379728031503848e-01 9.379728031395033e-01 1.08815e-11 5.23564e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -5.595233813505978e-01 -5.595233814763781e-01 1.25780e-10 1.47152e-10 2 1.195283096660050e+00 1.195283096741187e+00 8.11375e-11 6.22346e-10 3 1.938783860049348e+00 1.938783860058689e+00 9.34119e-12 1.75874e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -3.204404899455552e+00 -3.204404899490755e+00 3.52030e-11 1.45068e-10 2 1.463628886762568e+00 1.463628886610838e+00 1.51731e-10 8.40866e-10 3 -5.736564175436687e+00 -5.736564175296790e+00 1.39897e-10 3.21374e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.005341195514260e-01 -1.005341195679889e-01 1.65630e-11 3.83836e-10 2 6.372449544291259e-01 6.372449544124035e-01 1.67224e-11 5.66430e-10 3 -5.841482319186218e-01 -5.841482321273379e-01 2.08716e-10 2.53179e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.660897973572076e+00 3.660897973629021e+00 5.69451e-11 2.19626e-10 2 -8.987545731495888e-02 -8.987545735906903e-02 4.41101e-11 5.35103e-10 3 4.840063992218681e+00 4.840063992227990e+00 9.30900e-12 7.55938e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.193005965909054e-01 -1.193005966241559e-01 3.32505e-11 8.30359e-10 2 4.095138002239034e-01 4.095138002479088e-01 2.40054e-11 1.72670e-09 3 1.967150340054112e-01 1.967150341182475e-01 1.12836e-10 9.61128e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.276365319052571e-01 6.276365318617928e-01 4.34643e-11 2.73938e-10 2 6.349636482751706e-01 6.349636482733433e-01 1.82732e-12 4.05402e-10 3 -1.539996647165181e-01 -1.539996646796714e-01 3.68466e-11 1.01315e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -7.517844644710374e-02 -7.517844641266103e-02 3.44427e-11 2.33558e-10 2 2.977632450972550e+00 2.977632450938104e+00 3.44458e-11 3.20287e-10 3 1.348990630653991e+00 1.348990630810555e+00 1.56565e-10 1.81002e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -3.830790553639307e+00 -3.830790553735304e+00 9.59970e-11 2.68464e-10 2 -3.845657524440730e+00 -3.845657524663348e+00 2.22618e-10 1.52571e-08 * 3 6.433267609661267e-01 6.433267611492215e-01 1.83095e-10 2.76737e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -4.496038773109710e-01 -4.496038772980105e-01 1.29605e-11 2.91392e-09 2 -1.040602070246847e+00 -1.040602070227870e+00 1.89768e-11 2.59169e-09 3 -2.340230066971613e-01 -2.340230066227494e-01 7.44119e-11 2.04992e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.343041106973864e+00 1.343041107054068e+00 8.02036e-11 4.05081e-10 2 7.232993868875572e-02 7.232993866006099e-02 2.86947e-11 3.58840e-10 3 -1.883148907331551e-01 -1.883148907255663e-01 7.58882e-12 1.43200e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -1.059239282636544e+00 -1.059239282631908e+00 4.63540e-12 1.88926e-10 2 9.144608953284076e-01 9.144608954110699e-01 8.26623e-11 3.88925e-10 3 -1.081497507984280e+00 -1.081497508026113e+00 4.18323e-11 1.97828e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -5.995833465371271e-01 -5.995833464801941e-01 5.69330e-11 4.61313e-10 2 -1.044116361873340e-01 -1.044116361804831e-01 6.85081e-12 2.32247e-10 3 1.482906814111165e-01 1.482906813717435e-01 3.93730e-11 4.60603e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 5.139146586568183e+00 5.139146586483329e+00 8.48539e-11 6.01071e-10 2 3.410741016870387e+00 3.410741016873557e+00 3.16991e-12 2.03441e-09 3 -5.982081482937727e-01 -5.982081482792736e-01 1.44991e-11 1.38207e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 4.210848999609247e-01 4.210849000149552e-01 5.40306e-11 7.15079e-10 2 -2.767594941890592e-02 -2.767594936562345e-02 5.32825e-11 3.97163e-09 3 -9.233226036969052e-01 -9.233226037139831e-01 1.70779e-11 7.12619e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.147809088145426e+00 1.147809088239305e+00 9.38793e-11 1.67525e-09 2 -7.126638281010297e-01 -7.126638265234490e-01 1.57758e-09 8.47993e-07 * 3 7.448012589361324e-01 7.448012587715015e-01 1.64631e-10 2.30124e-08 * ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.718419610898643e-01 1.718419610797235e-01 1.01408e-11 7.80318e-10 2 2.199937864864288e+00 2.199937864873267e+00 8.97860e-12 1.83479e-10 3 -7.009718038364879e-01 -7.009718039168461e-01 8.03582e-11 1.35273e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 7.666331309582949e-01 7.666331309616062e-01 3.31135e-12 3.87512e-10 2 -7.757638093410373e-01 -7.757638092502823e-01 9.07550e-11 1.94527e-09 3 -5.358495319924603e-01 -5.358495318694053e-01 1.23055e-10 3.53179e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.483892909962261e-01 1.483892909688092e-01 2.74168e-11 1.69084e-09 2 -4.688005355879549e-01 -4.688005356096347e-01 2.16799e-11 9.84485e-11 3 1.765607850396375e+00 1.765607850448911e+00 5.25362e-11 1.47777e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -4.553787318094539e-01 -4.553787316993964e-01 1.10057e-10 1.19666e-09 2 -3.111470175559027e-01 -3.111470174725127e-01 8.33901e-11 2.13550e-09 3 -9.671938898630676e-01 -9.671938897943928e-01 6.86748e-11 8.91989e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -9.343796802721280e-01 -9.343796801663848e-01 1.05743e-10 1.50317e-09 2 -9.036536962373918e-01 -9.036536959790429e-01 2.58349e-10 1.02552e-09 3 -4.955477361670961e-01 -4.955477361322226e-01 3.48735e-11 2.94998e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -8.325951597136807e-01 -8.325951596840530e-01 2.96277e-11 1.23908e-10 2 -6.792020752129827e-01 -6.792020749122535e-01 3.00729e-10 6.41112e-10 3 -5.647721897378496e-01 -5.647721897760563e-01 3.82067e-11 4.66837e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 1.92523e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.84639e-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 3.84639e-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.