!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Onat_Durukanoglu_CuNi__MO_592013496703_004 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 = 3.61500167847 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.541724501605598e-01 3.541724501872038e-01 2.66440e-11 2.87600e-10 2 5.324768523134085e-02 5.324768520188445e-02 2.94564e-11 4.33639e-10 3 -2.459980982299677e-01 -2.459980982739023e-01 4.39347e-11 4.08348e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.309296289904929e-01 -4.309296290726183e-01 8.21254e-11 1.65154e-10 2 8.800901281294431e-01 8.800901281606588e-01 3.12157e-11 7.86382e-10 3 6.894992602514350e-01 6.894992602203279e-01 3.11071e-11 8.98986e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 3.212185220202749e-01 3.212185220023749e-01 1.79000e-11 4.24856e-10 2 7.697406155326149e-01 7.697406155090680e-01 2.35468e-11 6.48923e-10 3 1.025783698770139e+00 1.025783698888856e+00 1.18717e-10 7.01627e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.471238936710602e-01 8.471238936791343e-01 8.07410e-12 1.47145e-10 2 4.715336797590053e-01 4.715336797702534e-01 1.12481e-11 7.24441e-10 3 9.378205604425615e-01 9.378205604873788e-01 4.48174e-11 7.14625e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.420983510819409e-01 3.420983510821998e-01 2.58904e-13 3.25013e-10 2 2.037445357173130e-01 2.037445358524690e-01 1.35156e-10 4.19269e-10 3 1.380543223167920e-01 1.380543222955571e-01 2.12349e-11 5.37685e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.862970246491394e-01 -8.862970246471481e-01 1.99130e-12 1.95840e-10 2 5.062127616160422e-01 5.062127616113763e-01 4.66593e-12 1.34893e-10 3 8.214605357992608e-01 8.214605358076693e-01 8.40850e-12 1.02744e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.284245007184700e+00 1.284245007178275e+00 6.42442e-12 5.36737e-10 2 -2.289541783812167e+00 -2.289541783750095e+00 6.20717e-11 1.53320e-09 3 -2.874766170114317e+00 -2.874766170144034e+00 2.97167e-11 1.52105e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.195767724684008e+00 -2.195767724802987e+00 1.18979e-10 5.37509e-10 2 -5.461487082280492e-01 -5.461487082547278e-01 2.66787e-11 1.02199e-09 3 -5.378598820159398e-01 -5.378598820322094e-01 1.62695e-11 6.62940e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 2.084745676367005e-01 2.084745676443282e-01 7.62768e-12 4.86173e-10 2 -2.222843059162277e+00 -2.222843059131209e+00 3.10676e-11 9.16034e-10 3 -1.746077404308977e+00 -1.746077404510538e+00 2.01561e-10 2.75280e-09 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.009958919171871e+00 -1.009958919159932e+00 1.19389e-11 4.22566e-10 2 1.049812003945785e+00 1.049812003980628e+00 3.48428e-11 1.30188e-09 3 -1.466515526551583e+00 -1.466515526477938e+00 7.36449e-11 1.58979e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.272673790027622e-01 -1.272673789656477e-01 3.71145e-11 2.40514e-10 2 -1.940157385472910e+00 -1.940157385496503e+00 2.35936e-11 2.78857e-10 3 1.098077839192442e+00 1.098077839192849e+00 4.07674e-13 6.62272e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.843639512007584e-01 2.843639511868847e-01 1.38737e-11 1.20147e-08 * 2 2.066632060005250e+00 2.066632059933450e+00 7.17995e-11 4.59459e-10 3 1.624844774525213e+00 1.624844774531662e+00 6.44906e-12 2.21036e-08 * ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.180759248842795e+00 -1.180759248745904e+00 9.68916e-11 3.38817e-09 * 2 -2.291582559919822e+00 -2.291582559874258e+00 4.55636e-11 2.18105e-10 3 -2.996929986139922e+00 -2.996929986000637e+00 1.39285e-10 3.26824e-09 * ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.574871085633781e-01 1.574871085148344e-01 4.85437e-11 4.65993e-10 2 7.301926438002989e-01 7.301926437999289e-01 3.70037e-13 9.19134e-11 3 -1.502613174623933e-01 -1.502613174872402e-01 2.48468e-11 2.24573e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.766875263269136e+00 2.766875263651770e+00 3.82634e-10 1.56235e-09 2 -6.566217334973150e-01 -6.566217335383007e-01 4.09857e-11 5.23001e-10 3 2.002203261994171e+00 2.002203261837396e+00 1.56775e-10 3.69311e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.015196166904166e+00 1.015196166885919e+00 1.82474e-11 3.44811e-10 2 2.055212422931492e+00 2.055212423070953e+00 1.39461e-10 4.84460e-10 3 1.556981860421883e+00 1.556981860417851e+00 4.03233e-12 2.62688e-09 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 5.091393284370922e-01 5.091393284355844e-01 1.50779e-12 2.95466e-10 2 3.560628727925240e-01 3.560628727963218e-01 3.79774e-12 9.77540e-10 3 -5.527763526003472e-01 -5.527763526539946e-01 5.36474e-11 2.06546e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 5.686972826982629e-01 5.686972826630843e-01 3.51786e-11 6.12264e-10 2 4.923246742269349e-01 4.923246742217278e-01 5.20711e-12 1.76552e-10 3 -8.453443141519946e-01 -8.453443140994749e-01 5.25198e-11 2.13128e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 4.310333405311876e-01 4.310333404599831e-01 7.12045e-11 2.38294e-10 2 3.531810759609927e-01 3.531810759795626e-01 1.85698e-11 2.34211e-10 3 -5.892530171562255e-01 -5.892530171131374e-01 4.30881e-11 3.85378e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 4.633649645214999e-01 4.633649645146851e-01 6.81488e-12 4.44401e-10 2 7.226108985966059e-01 7.226108985966572e-01 5.12923e-14 5.07060e-10 3 -3.811335924935175e-01 -3.811335925051531e-01 1.16356e-11 6.78317e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.024015353647966e+00 -2.024015353661432e+00 1.34666e-11 8.52386e-10 2 2.498393674530017e-01 2.498393674620043e-01 9.00260e-12 2.83591e-10 3 1.515544158940204e+00 1.515544158926012e+00 1.41922e-11 2.45911e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.342545557602504e-01 4.342545558131131e-01 5.28627e-11 4.92154e-10 2 2.312425305553358e+00 2.312425305575707e+00 2.23492e-11 2.75316e-10 3 1.896003702870711e+00 1.896003702821702e+00 4.90090e-11 2.00989e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.314543689811463e-01 -6.314543690176277e-01 3.64815e-11 1.13202e-10 2 5.913615641704634e-01 5.913615641655746e-01 4.88876e-12 7.37833e-11 3 -4.434697991305529e-01 -4.434697991159144e-01 1.46385e-11 1.32992e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 8.337705715582791e-02 8.337705709577019e-02 6.00577e-11 1.25287e-10 2 3.029339322057043e-01 3.029339322036151e-01 2.08922e-12 1.34439e-10 3 -8.024864828207229e-01 -8.024864828828143e-01 6.20914e-11 5.23578e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -9.950456580748569e-01 -9.950456581924940e-01 1.17637e-10 2.15695e-10 2 -1.269417624721078e+00 -1.269417624609350e+00 1.11728e-10 3.71078e-10 3 4.507503180094106e-01 4.507503179720432e-01 3.73673e-11 6.36324e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -7.995178146780366e-01 -7.995178146829879e-01 4.95126e-12 8.01503e-10 2 1.785595474738072e+00 1.785595474672345e+00 6.57272e-11 5.70317e-11 3 -2.159777337518588e+00 -2.159777337486487e+00 3.21014e-11 2.93949e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.508206766032975e+00 1.508206766047832e+00 1.48574e-11 1.30332e-10 2 -4.079670028412792e+00 -4.079670028429923e+00 1.71312e-11 4.35524e-10 3 1.302727121054229e+00 1.302727120984066e+00 7.01632e-11 5.62530e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.230682022532168e+00 -1.230682022518739e+00 1.34284e-11 2.17267e-10 2 1.167028059115261e+00 1.167028059196910e+00 8.16496e-11 7.92236e-10 3 -2.903044644309535e-01 -2.903044642435022e-01 1.87451e-10 1.76162e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -4.725380987185699e-01 -4.725380987145819e-01 3.98798e-12 5.51603e-10 2 -1.078684109220988e+00 -1.078684109120774e+00 1.00214e-10 3.29218e-10 3 8.106525304920167e-01 8.106525304822292e-01 9.78750e-12 4.76089e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -6.562852835709090e-01 -6.562852835709648e-01 5.58442e-14 7.74530e-10 2 -2.933467052616701e-02 -2.933467053929002e-02 1.31230e-11 1.25280e-09 3 -7.117663165297047e-01 -7.117663165315570e-01 1.85230e-12 1.74913e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.445275253334350e-01 1.445275254586617e-01 1.25227e-10 3.49991e-10 2 -1.385783665015283e+00 -1.385783665032954e+00 1.76716e-11 3.81911e-10 3 8.486777477557433e-02 8.486777481068788e-02 3.51136e-11 4.54735e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 9.166624233815150e-01 9.166624232456513e-01 1.35864e-10 3.70993e-10 2 6.700035665073470e-01 6.700035664998515e-01 7.49556e-12 1.81567e-10 3 8.394483417996645e-01 8.394483417597600e-01 3.99045e-11 3.20595e-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 = 31, direction = 1: |F_model - F_numer| error = --------------------------------- = 8.66455e-10 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 = 3.51999950409 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.302538357892622e-01 2.302538356622921e-01 1.26970e-10 4.59651e-10 2 -2.016580553573389e-01 -2.016580553542700e-01 3.06882e-12 3.55536e-10 3 -9.347306253411962e-02 -9.347306250523826e-02 2.88814e-11 3.41910e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -7.076714164083149e-01 -7.076714164426074e-01 3.42926e-11 9.44605e-10 2 5.647957269501855e-01 5.647957269404931e-01 9.69247e-12 3.04300e-09 * 3 6.458688200158671e-01 6.458688200279145e-01 1.20474e-11 3.67843e-09 * ----------------------------------------------------------------------------------------------------- 3 Ni 1 -5.968626888002716e-01 -5.968626884017814e-01 3.98490e-10 7.04597e-10 2 2.331567316877469e-01 2.331567318103200e-01 1.22573e-10 5.35786e-10 3 4.396222298903079e-02 4.396222296403215e-02 2.49986e-11 4.01774e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 7.703233725027291e-01 7.703233725091218e-01 6.39266e-12 2.10500e-10 2 6.304010750177409e-01 6.304010749551135e-01 6.26273e-11 8.73248e-11 3 1.026751403007968e+00 1.026751402871404e+00 1.36563e-10 7.97661e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -6.263745510056158e-01 -6.263745512499876e-01 2.44372e-10 2.70464e-10 2 -2.492468312524458e-01 -2.492468312766342e-01 2.41883e-11 4.58094e-10 3 7.392327069582540e-01 7.392327071127844e-01 1.54530e-10 1.50846e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.966176642169764e-01 1.966176641327126e-01 8.42638e-11 5.19368e-10 2 4.883887422156673e-01 4.883887420688218e-01 1.46845e-10 5.24913e-10 3 -1.001714397541219e+00 -1.001714397140422e+00 4.00798e-10 1.22420e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -3.140122371456867e-01 -3.140122378191892e-01 6.73503e-10 1.35340e-09 2 -1.652103386977907e-01 -1.652103382355408e-01 4.62250e-10 2.80798e-09 * 3 6.791044802596905e-01 6.791044802937646e-01 3.40741e-11 5.26340e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.408994834428206e+00 -1.408994834469796e+00 4.15894e-11 5.40034e-09 * 2 2.132733322984375e+00 2.132733323220046e+00 2.35671e-10 2.21159e-09 3 -5.356034205077653e+00 -5.356034205313862e+00 2.36209e-10 2.60967e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.199282073587974e-01 1.199282073569138e-01 1.88359e-12 2.65730e-10 2 -6.602301460689262e-01 -6.602301460765844e-01 7.65821e-12 1.75150e-10 3 1.586450648817432e-01 1.586450647829545e-01 9.87887e-11 1.86416e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 9.114752554528747e-01 9.114752553301257e-01 1.22749e-10 1.68224e-10 2 -4.289938030020666e-01 -4.289938029048107e-01 9.72559e-11 3.34870e-10 3 4.993565438010090e-01 4.993565436126262e-01 1.88383e-10 7.56837e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.492823150407613e+00 1.492823150373899e+00 3.37144e-11 4.49317e-10 2 -7.897726749911981e-01 -7.897726750459754e-01 5.47773e-11 3.59475e-10 3 1.125961901856589e+00 1.125961902117394e+00 2.60806e-10 2.35322e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 2.991903129285705e-01 2.991903129319658e-01 3.39528e-12 5.12902e-10 2 -3.504698539703866e-01 -3.504698539445955e-01 2.57911e-11 8.49066e-10 3 7.739831373917521e-01 7.739831373536236e-01 3.81285e-11 7.49977e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.470256994895186e+00 -1.470256994603864e+00 2.91322e-10 4.26192e-10 2 3.712112983621047e-01 3.712112992416409e-01 8.79536e-10 5.50813e-10 3 -1.351545759005223e+00 -1.351545758960708e+00 4.45144e-11 1.40380e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.009820930092305e+00 1.009820930060728e+00 3.15772e-11 1.50693e-10 2 -4.034361594547549e-01 -4.034361594671209e-01 1.23661e-11 4.18966e-09 * 3 -1.132261188081588e+00 -1.132261187838075e+00 2.43513e-10 7.27266e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.775257511276718e+00 3.775257511060665e+00 2.16053e-10 3.66430e-10 2 8.464231278356537e-01 8.464231279605797e-01 1.24926e-10 3.02832e-10 3 5.411018489637076e-01 5.411018487127131e-01 2.50995e-10 1.15314e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.936888173537166e+00 -2.936888173486631e+00 5.05356e-11 4.36682e-10 2 9.328588151292473e-01 9.328588152249842e-01 9.57369e-11 9.98714e-09 * 3 1.789006307862555e+00 1.789006307831562e+00 3.09937e-11 7.00887e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.945980280844591e-01 9.945980283630178e-01 2.78559e-10 9.17559e-09 * 2 8.615541263398336e-01 8.615541279549158e-01 1.61508e-09 1.22047e-09 3 -5.043489358058348e-01 -5.043489355537899e-01 2.52045e-10 2.43433e-09 * ----------------------------------------------------------------------------------------------------- 18 Ni 1 -6.757762623862189e-01 -6.757762622131716e-01 1.73047e-10 4.31640e-10 2 -8.344049552485213e-01 -8.344049550451411e-01 2.03380e-10 7.53486e-10 3 -1.489787685489649e+00 -1.489787685351108e+00 1.38542e-10 6.66323e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.847751513916006e+00 -1.847751513925329e+00 9.32343e-12 8.14489e-10 2 -1.283926359236673e+00 -1.283926359204036e+00 3.26370e-11 5.10031e-10 3 -3.346799057206169e-01 -3.346799055537253e-01 1.66892e-10 4.06858e-09 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 6.919783050721755e-01 6.919783050622222e-01 9.95326e-12 4.09661e-10 2 5.592876696402848e-01 5.592876697307239e-01 9.04391e-11 7.36271e-11 3 -7.727833868543028e-01 -7.727833868918071e-01 3.75043e-11 1.52174e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -9.977442489475465e-01 -9.977442489524810e-01 4.93450e-12 4.10178e-10 2 -6.034166757267485e+00 -6.034166757342668e+00 7.51825e-11 7.59327e-10 3 3.054336194346997e+00 3.054336194435171e+00 8.81739e-11 3.71326e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.629365039972585e+00 4.629365039926106e+00 4.64793e-11 7.03508e-11 2 -8.295162454824277e-01 -8.295162455153280e-01 3.29002e-11 9.74951e-11 3 -1.484479101835460e+00 -1.484479102088060e+00 2.52599e-10 8.20485e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.601740307550289e-01 -7.601740307428150e-01 1.22139e-11 3.15134e-10 2 6.974000754768037e-01 6.974000755773055e-01 1.00502e-10 1.55120e-10 3 -8.880146467674634e-01 -8.880146467198274e-01 4.76360e-11 4.12936e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 3.369096201389023e-01 3.369096203267701e-01 1.87868e-10 5.27033e-10 2 2.687525137377717e+00 2.687525137726728e+00 3.49011e-10 1.39967e-09 3 2.211659353153328e+00 2.211659352657578e+00 4.95750e-10 6.11128e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 6.772649882502507e-01 6.772649883552815e-01 1.05031e-10 2.81038e-10 2 -6.306319247654372e-01 -6.306319247650146e-01 4.22551e-13 9.55021e-10 3 -5.740275501637037e-01 -5.740275500384067e-01 1.25297e-10 1.00296e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 9.444888417319337e-01 9.444888418616609e-01 1.29727e-10 1.92236e-10 2 1.118414737590630e-01 1.118414736436084e-01 1.15455e-10 7.26627e-10 3 -7.633110145015870e+00 -7.633110145210203e+00 1.94333e-10 7.73101e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.168419260012062e+00 -1.168419260053323e+00 4.12610e-11 1.55838e-09 2 -2.043774649665644e+00 -2.043774649631422e+00 3.42224e-11 1.30391e-10 3 1.138444393695083e+00 1.138444393709272e+00 1.41884e-11 3.44206e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.124220113720850e+00 -3.124220113823866e+00 1.03016e-10 8.32849e-10 2 1.478648356131611e-01 1.478648356102583e-01 2.90276e-12 6.70047e-10 3 2.743043925710055e+00 2.743043925468113e+00 2.41942e-10 6.59067e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.161223047688727e+00 -3.161223047895417e+00 2.06690e-10 4.82910e-10 2 2.762072252433612e+00 2.762072252591597e+00 1.57985e-10 3.37435e-10 3 2.918547426561292e+00 2.918547426561322e+00 2.93099e-14 3.61429e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -9.040859184978687e-01 -9.040859185504659e-01 5.25973e-11 2.98473e-10 2 -6.496728693944184e-01 -6.496728693524797e-01 4.19387e-11 1.21774e-10 3 -3.992119368539181e-01 -3.992119368282314e-01 2.56867e-11 1.86754e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -5.122749938258881e-01 -5.122749940191684e-01 1.93280e-10 3.47350e-10 2 8.399954834178468e-01 8.399954836848693e-01 2.67023e-10 6.00207e-10 3 7.889286008532301e-01 7.889286008941493e-01 4.09192e-11 5.38866e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 4.132435222694491e+00 4.132435222835113e+00 1.40622e-10 1.70563e-09 2 6.876017296144695e-01 6.876017292391926e-01 3.75277e-10 3.34408e-09 * 3 2.137537574438469e+00 2.137537574495075e+00 5.66058e-11 3.89916e-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 = 2: |F_model - F_numer| error = --------------------------------- = 2.36937e-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 Ni | a0 = 3.49178796324 | (Configuration in file "config-CuNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 3.104721939869872e-01 3.061007078003505e-01 4.37149e-03 2.15693e-09 2 8.495824381725640e-01 8.379357239771466e-01 1.16467e-02 1.98206e-08 3 1.961975772403855e-01 2.018864875283384e-01 5.68891e-03 8.42026e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -3.972041214439561e+00 -4.068597718505914e+00 9.65565e-02 2.10841e-09 2 -4.243208474891417e+00 -4.272165876850738e+00 2.89574e-02 1.20331e-08 3 -4.814238306547193e+00 -4.825392394362722e+00 1.11541e-02 3.92382e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.130163510130960e-02 5.390249460422353e-02 3.26009e-02 3.17564e-10 2 -2.908143216526698e+00 -2.884658949032939e+00 2.34843e-02 1.44829e-08 3 2.249231162434758e-01 2.171098999085183e-01 7.81322e-03 7.68515e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.354220828924678e+00 -2.380361133084121e+00 2.61403e-02 9.50301e-09 2 -1.478577289935725e+00 -1.445615605566379e+00 3.29617e-02 1.69915e-09 3 -1.029518503412336e+00 -9.429485864640864e-01 8.65699e-02 6.37297e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 3.932419110657400e-01 4.075735275028216e-01 1.43316e-02 1.31936e-08 2 7.526961498336286e-01 7.597918312019351e-01 7.09568e-03 1.50791e-09 3 5.774760247643835e-01 5.735672376367461e-01 3.90879e-03 5.51855e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.599340295372066e+00 1.695149785611787e+00 9.58095e-02 1.31488e-08 2 -3.092678623501742e+00 -3.120490975431633e+00 2.78124e-02 4.80028e-10 3 -4.042314612056560e+00 -4.081058624697189e+00 3.87440e-02 1.80077e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -6.861822327324593e-01 -6.826537986722835e-01 3.52843e-03 7.34763e-10 2 7.560040509851707e-01 7.618253945660468e-01 5.82134e-03 5.57251e-10 3 -8.921813709282495e-03 -1.336273392829978e-02 4.44092e-03 2.62909e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.599629063606128e+00 1.576417600861068e+00 2.32115e-02 2.04887e-09 2 -4.182728739683764e+00 -4.223683070119826e+00 4.09543e-02 1.80499e-08 3 3.382980334314622e+00 3.588608165431496e+00 2.05628e-01 1.07246e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 3.817198775062723e-01 3.784882915950040e-01 3.23159e-03 9.05661e-10 2 1.828684316827346e-01 1.799385613260366e-01 2.92987e-03 5.77348e-09 3 -7.546968638804340e-02 -8.141312573863743e-02 5.94344e-03 9.15901e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.476818747503975e+00 1.494630684687300e+00 1.78119e-02 1.14859e-10 2 -6.464300107395913e-01 -6.357270402197652e-01 1.07030e-02 3.48026e-06 * 3 -8.615994078323568e-01 -8.812803788937219e-01 1.96810e-02 1.32036e-06 * ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.939516891294718e+00 -2.011961944643191e+00 7.24451e-02 1.53637e-09 2 4.727265897420486e+00 4.785844161441199e+00 5.85783e-02 1.83209e-09 3 3.702390543372782e+00 3.740182002673681e+00 3.77915e-02 1.96967e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -1.776277494191656e+00 -1.782572316578638e+00 6.29482e-03 5.41464e-09 2 1.942630020381737e+00 1.946500210834728e+00 3.87019e-03 2.69219e-10 3 -1.450338615422700e+00 -1.538546122975611e+00 8.82075e-02 7.10955e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 3.409164535765487e+00 3.450535451798805e+00 4.13709e-02 1.14554e-09 2 4.599421835770510e+00 4.681464354884757e+00 8.20425e-02 2.23767e-09 3 -4.111244551721914e+00 -4.097181526617137e+00 1.40630e-02 6.55897e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -7.611963348691951e-01 -7.524444045270939e-01 8.75193e-03 6.42748e-09 2 -7.246069572093853e-01 -7.214924777271484e-01 3.11448e-03 1.20562e-08 3 7.690848767147420e-01 7.662372942945165e-01 2.84758e-03 1.64363e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.133487196220825e+00 1.160721076877206e+00 2.72339e-02 9.61301e-10 2 3.676599072352247e+00 3.700611232660063e+00 2.40122e-02 5.49111e-09 3 2.906956467597833e+00 2.912876494107148e+00 5.92003e-03 4.33972e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 4.151450841583540e-01 4.136169856021368e-01 1.52810e-03 4.29813e-10 2 -2.647449996611686e-01 -3.604051760493093e-01 9.56602e-02 3.89624e-09 3 -5.642293526840142e-01 -5.864187652253308e-01 2.21894e-02 4.21801e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.445637689397028e-01 -5.922395974867358e-01 5.23242e-02 5.73542e-10 2 -9.025095526455136e-01 -8.488477113957349e-01 5.36618e-02 1.45731e-10 3 -1.285632424583160e+00 -1.317742849980770e+00 3.21104e-02 3.83710e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.134513456888486e+00 -1.165954261722991e+00 3.14408e-02 7.92086e-10 2 1.738059895029893e+00 1.775774838416569e+00 3.77149e-02 1.17496e-08 3 1.391287757035076e+00 1.418991120781233e+00 2.77034e-02 1.21759e-08 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.317905808526109e+00 1.343258033999075e+00 2.53522e-02 1.04239e-08 2 -1.526603341626560e+00 -1.501808154329204e+00 2.47952e-02 7.25835e-10 3 -3.349589198753204e-02 -8.225309605034607e-02 4.87572e-02 3.32471e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -1.190044472119618e+00 -1.167684104929547e+00 2.23604e-02 4.54369e-10 2 1.544831979146544e+00 1.603455671710151e+00 5.86237e-02 1.32885e-10 3 6.238866329172836e-01 5.235912409460991e-01 1.00295e-01 1.00819e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 8.968945091310745e-01 8.406180635942311e-01 5.62764e-02 6.00551e-09 2 -1.087371965738080e+00 -1.056588419129532e+00 3.07835e-02 6.12208e-10 3 3.793806621423677e-01 4.039957698607351e-01 2.46151e-02 1.44587e-08 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.740184049098368e+00 1.776647499156620e+00 3.64635e-02 7.20332e-09 2 -1.620682180108946e+00 -1.678048344881510e+00 5.73662e-02 7.96120e-09 3 -5.651232339501568e-01 -5.879937491606553e-01 2.28705e-02 9.31661e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.013362556459301e+00 -9.940929945121246e-01 1.92696e-02 9.02913e-11 2 8.291836122575044e-01 8.091389303512472e-01 2.00447e-02 1.20213e-09 3 -9.145026876873229e-01 -9.079334069558747e-01 6.56928e-03 4.88668e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.051465054549005e+00 1.012625858519527e+00 3.88392e-02 2.74899e-09 2 -8.457848595732194e-01 -8.575740613377307e-01 1.17892e-02 6.14758e-08 * 3 2.268489803459840e+00 2.238556232280504e+00 2.99336e-02 8.28443e-06 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.882680938778390e+00 -2.868948603351257e+00 1.37323e-02 7.95081e-10 2 -2.015362973889156e+00 -2.174402321777102e+00 1.59039e-01 1.70123e-10 3 2.514901629207956e+00 2.589746708732174e+00 7.48451e-02 1.09195e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.142865070599403e+00 2.217680508343745e+00 7.48154e-02 2.41278e-08 2 2.239013679839185e+00 2.220261895633231e+00 1.87518e-02 3.89020e-09 3 5.131580088371934e-01 5.546259833434760e-01 4.14680e-02 9.60122e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.425146335692750e+00 1.472591075484985e+00 4.74447e-02 9.04904e-10 2 3.040222213555618e-01 2.633332993376867e-01 4.06889e-02 5.39898e-09 3 2.001529118171144e+00 2.022498227910285e+00 2.09691e-02 5.85572e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 5.591124970143646e-01 5.643494366502214e-01 5.23694e-03 1.93760e-07 * 2 -5.474502220445000e-01 -5.506193629277342e-01 3.16914e-03 9.79561e-08 * 3 -7.442275697177475e-01 -7.414611039306880e-01 2.76647e-03 6.20480e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.403787388212625e+00 -1.545638538602661e+00 1.41851e-01 7.09842e-10 2 1.775502696339215e+00 1.810678411700408e+00 3.51757e-02 1.28610e-08 3 -5.545341262828937e-01 -6.304578332463215e-01 7.59237e-02 2.46354e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 1.859840074167179e+00 1.854298855866169e+00 5.54122e-03 4.74330e-09 2 6.707608613664128e-01 7.216480802922558e-01 5.08872e-02 6.48953e-10 3 -2.125894120541764e+00 -2.153927149696603e+00 2.80330e-02 3.33412e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 6.573829328559103e-01 6.764978388963067e-01 1.91149e-02 3.10048e-10 2 -1.439219486355235e+00 -1.479845752930146e+00 4.06263e-02 4.22095e-09 3 7.628920238574909e-01 7.777533970993010e-01 1.48614e-02 1.50727e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -2.632729294070919e+00 -2.682555012121169e+00 4.98257e-02 3.65778e-10 2 9.376600521973079e-01 9.537711516198715e-01 1.61111e-02 6.36755e-10 3 9.657503286484019e-01 9.391530698660733e-01 2.65973e-02 1.62273e-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 = 3, direction = 1: |F_model - F_numer| error = --------------------------------- = 8.66997e-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 = 8.66997e-01 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 8.66997e-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.