!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 Supported species : Cu Mg Zr 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 = 3.59280967712 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 6.136629915104171e-03 6.136629909324559e-03 5.77961e-12 1.42026e-11 2 -3.868900477116520e+00 -3.868900477126707e+00 1.01874e-11 2.47229e-11 3 -3.293748767359981e+00 -3.293748767344635e+00 1.53455e-11 2.22191e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.239513629703304e-01 -2.239513629708150e-01 4.84585e-13 4.70713e-10 * 2 1.145655176535813e+00 1.145655176533773e+00 2.03992e-12 5.71161e-11 3 3.626078802698227e-01 3.626078802696521e-01 1.70586e-13 7.88319e-12 ----------------------------------------------------------------------------------------------------- 3 Cu 1 5.706514595000401e-01 5.706514594904188e-01 9.62130e-12 4.07987e-11 2 5.217979964946422e-01 5.217979964977533e-01 3.11107e-12 3.02314e-11 3 2.367633296845291e-01 2.367633296818868e-01 2.64230e-12 2.74643e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 8.221928312153368e-02 8.221928313459675e-02 1.30631e-11 5.57482e-11 2 4.250389304534826e+00 4.250389304525867e+00 8.95906e-12 8.99369e-12 3 3.855867621680189e+00 3.855867621679674e+00 5.14699e-13 5.79536e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -5.390154484420058e-01 -5.390154484392030e-01 2.80276e-12 8.20477e-12 2 -9.796884950787371e-01 -9.796884950695344e-01 9.20275e-12 3.89522e-11 3 3.743374963599032e-01 3.743374963607708e-01 8.67639e-13 2.64119e-10 * ----------------------------------------------------------------------------------------------------- 6 Cu 1 6.235001480183402e-01 6.235001480167316e-01 1.60860e-12 3.19215e-11 2 1.751669070870355e+00 1.751669070883770e+00 1.34148e-11 6.10847e-11 3 -7.053494172960705e-01 -7.053494173110266e-01 1.49561e-11 4.74113e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 5.163240397177519e-01 5.163240397188311e-01 1.07925e-12 4.59979e-11 2 -2.725690416706551e+00 -2.725690416691377e+00 1.51736e-11 1.03278e-10 3 -4.389710977663240e-01 -4.389710977660146e-01 3.09364e-13 2.41982e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.958176299631442e+00 -2.958176299619325e+00 1.21165e-11 3.34484e-11 2 -9.893726439854467e-01 -9.893726439878608e-01 2.41418e-12 5.62964e-11 3 -1.991942346986367e+00 -1.991942347032439e+00 4.60723e-11 1.98757e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 5.880646661490154e-01 5.880646661425263e-01 6.48914e-12 9.18521e-12 2 -1.337460058600071e-01 -1.337460058592462e-01 7.60864e-13 1.00450e-11 3 5.330421485792187e-01 5.330421485758351e-01 3.38363e-12 4.75771e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -3.433107895953490e+00 -3.433107895954435e+00 9.45022e-13 8.91527e-11 2 1.744186253192026e+00 1.744186253205797e+00 1.37717e-11 6.35703e-11 3 -2.992215889867914e+00 -2.992215889872564e+00 4.65006e-12 9.88232e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.195799248081139e+00 -1.195799248085802e+00 4.66316e-12 5.79998e-11 2 -1.710967164457043e+00 -1.710967164453364e+00 3.67906e-12 2.44584e-11 3 7.812590204266562e-01 7.812590204278652e-01 1.20903e-12 1.56951e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 6.330523855103328e-01 6.330523855033786e-01 6.95421e-12 4.49514e-11 2 -6.555186856678817e-01 -6.555186856701207e-01 2.23899e-12 8.09919e-12 3 1.803992673162666e-01 1.803992673160048e-01 2.61818e-13 5.52878e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -4.851201297197946e-01 -4.851201297442165e-01 2.44219e-11 5.72858e-11 2 -3.266362033110651e+00 -3.266362033147619e+00 3.69682e-11 5.71672e-11 3 -3.115096848026465e+00 -3.115096848030399e+00 3.93419e-12 2.72005e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 3.916185650330143e-01 3.916185650336522e-01 6.37879e-13 4.34089e-11 2 4.950128933844357e-01 4.950128933835095e-01 9.26204e-13 3.80285e-10 * 3 4.116947719461127e-01 4.116947719549151e-01 8.80235e-12 2.62263e-10 * ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.091160728057429e+00 3.091160728057962e+00 5.33351e-13 6.83738e-11 2 -1.258711068415224e+00 -1.258711068416894e+00 1.67000e-12 4.34301e-11 3 -9.848389503238668e-01 -9.848389503328800e-01 9.01323e-12 1.14053e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.197938188613074e+00 2.197938188618128e+00 5.05418e-12 7.71720e-11 2 2.292742161031897e+00 2.292742161026589e+00 5.30864e-12 3.90008e-11 3 3.825629730553207e+00 3.825629730556353e+00 3.14637e-12 6.98828e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.822237725161125e+00 -1.822237725146523e+00 1.46019e-11 1.68749e-11 2 -1.399094566930910e+00 -1.399094566928568e+00 2.34146e-12 1.78400e-11 3 -2.243359977380991e+00 -2.243359977377238e+00 3.75300e-12 1.94489e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.504289252848750e+00 1.504289252872616e+00 2.38656e-11 1.33806e-11 2 2.408323251177680e+00 2.408323251180598e+00 2.91811e-12 1.06848e-10 3 -2.150228006554820e+00 -2.150228006553814e+00 1.00542e-12 2.54730e-12 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.878377071845143e+00 1.878377071855907e+00 1.07634e-11 1.33958e-10 2 -1.871976066896263e+00 -1.871976066896929e+00 6.66356e-13 3.00142e-11 3 1.423701363616571e+00 1.423701363614795e+00 1.77613e-12 1.62637e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -9.438139263674676e-01 -9.438139263776837e-01 1.02161e-11 2.24830e-11 2 1.980914083146302e+00 1.980914083142045e+00 4.25682e-12 1.66565e-11 3 1.547299942402381e+00 1.547299942373871e+00 2.85099e-11 5.20994e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -6.135880137707481e-01 -6.135880137735817e-01 2.83362e-12 4.59841e-11 2 -9.703577807702127e-01 -9.703577807642780e-01 5.93470e-12 4.41145e-11 3 -5.625435442923340e-01 -5.625435442914657e-01 8.68305e-13 3.86233e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 9.134796876164094e-01 9.134796876081426e-01 8.26683e-12 5.51912e-11 2 1.693415741620961e+00 1.693415741626783e+00 5.82223e-12 1.59006e-11 3 2.008847042154190e+00 2.008847042165032e+00 1.08420e-11 2.61622e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -1.145044171950266e-01 -1.145044171945047e-01 5.21930e-13 1.47471e-11 2 2.291143164470216e-01 2.291143164437160e-01 3.30561e-12 8.12453e-11 3 1.417852876239056e-01 1.417852876243895e-01 4.83946e-13 1.58261e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.070794155770075e-01 4.070794155842036e-01 7.19608e-12 6.22676e-11 2 8.613571015992392e-01 8.613571015728551e-01 2.63841e-11 2.92086e-11 3 4.319743026306063e-01 4.319743026355000e-01 4.89370e-12 4.63002e-10 * ----------------------------------------------------------------------------------------------------- 25 Cu 1 4.394403761948241e-01 4.394403761895035e-01 5.32063e-12 3.07089e-11 2 -1.321875217894705e-01 -1.321875217792721e-01 1.01983e-11 4.76808e-11 3 -2.412447651423584e-01 -2.412447651421219e-01 2.36505e-13 1.75034e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.234419393891874e+00 -3.234419393898575e+00 6.70175e-12 5.75673e-12 2 7.576177708356820e-01 7.576177708523926e-01 1.67105e-11 2.40199e-11 3 -4.200789839444527e+00 -4.200789839455787e+00 1.12603e-11 2.72102e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 3.681846321471565e-01 3.681846321555362e-01 8.37969e-12 6.15475e-11 2 -1.767865056939457e+00 -1.767865056942011e+00 2.55329e-12 5.59153e-12 3 1.250989152619666e-01 1.250989152827048e-01 2.07382e-11 4.49795e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -6.494151411911678e-01 -6.494151411977546e-01 6.58673e-12 2.45024e-11 2 6.324355551434433e-01 6.324355551632818e-01 1.98385e-11 9.12628e-11 3 -1.105702301628854e-01 -1.105702301534440e-01 9.44139e-12 1.64340e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.574985311001459e+00 -1.574985311005200e+00 3.74079e-12 2.52034e-11 2 1.249837222728532e-01 1.249837222763017e-01 3.44853e-12 3.88714e-11 3 2.248414737427960e+00 2.248414737427460e+00 5.00044e-13 5.14868e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 3.206742670544768e-01 3.206742670601976e-01 5.72081e-12 5.44731e-11 2 1.446126115509780e+00 1.446126115519041e+00 9.26126e-12 1.48391e-10 3 1.434928377188869e+00 1.434928377169924e+00 1.89444e-11 6.90213e-10 * ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.296129456158180e-01 1.296129456160074e-01 1.89487e-13 9.70193e-12 2 -4.713593776648255e-01 -4.713593776455517e-01 1.92737e-11 8.30885e-11 3 -2.278923424024548e-01 -2.278923423912332e-01 1.12216e-11 7.00441e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 3.126330570841849e+00 3.126330570840678e+00 1.17062e-12 3.86984e-11 2 -1.339431524077564e-01 -1.339431523997177e-01 8.03865e-12 1.14058e-11 3 3.335140787885007e+00 3.335140787890629e+00 5.62217e-12 3.68452e-11 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = --------------------------------- = 9.41822e-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 = Mg | a0 = 4.50245475769 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 3.934304492372652e-01 3.934304492410162e-01 3.75094e-12 5.33104e-11 2 4.555945143728524e-01 4.555945143628136e-01 1.00389e-11 5.04930e-11 3 4.098279938110337e-01 4.098279938175317e-01 6.49797e-12 3.10924e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.287170716488869e-01 -1.287170716565121e-01 7.62523e-12 1.96796e-11 2 -1.500498281023259e-01 -1.500498281069726e-01 4.64678e-12 1.04325e-10 3 2.937952191558811e-01 2.937952191588409e-01 2.95980e-12 1.29291e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -2.087317046578751e-01 -2.087317046595003e-01 1.62520e-12 6.06096e-12 2 2.693741457844736e-01 2.693741457848057e-01 3.32123e-13 4.29720e-11 3 -3.126762547531053e-02 -3.126762547074705e-02 4.56348e-12 3.94654e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 1.501799409547989e-01 1.501799409386368e-01 1.61620e-11 2.44506e-11 2 -1.572905652061759e-01 -1.572905652044726e-01 1.70330e-12 1.09178e-10 3 -3.066569667676710e-01 -3.066569667934549e-01 2.57840e-11 4.87117e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 4.317501601024638e-02 4.317501601051436e-02 2.67973e-13 2.46940e-11 2 2.011963249058878e-01 2.011963249080663e-01 2.17851e-12 3.65872e-11 3 4.793146707749313e-02 4.793146706045809e-02 1.70350e-11 6.97142e-10 * ----------------------------------------------------------------------------------------------------- 6 Mg 1 5.316070165166826e-03 5.316070171207408e-03 6.04058e-12 6.46010e-12 2 -2.144815200942406e-01 -2.144815200816760e-01 1.25646e-11 6.40186e-11 3 1.903724646479452e-01 1.903724646438178e-01 4.12737e-12 3.58721e-12 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.580940730986741e-01 1.580940731052552e-01 6.58110e-12 4.66563e-11 2 -3.012210366907755e-01 -3.012210367067248e-01 1.59493e-11 2.64124e-11 3 -7.344237123160591e-01 -7.344237123324265e-01 1.63675e-11 5.35673e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -2.361432040871813e-01 -2.361432040821750e-01 5.00627e-12 8.78158e-11 2 -1.917386357195518e+00 -1.917386357201171e+00 5.65259e-12 1.25097e-10 3 6.555563800833704e-01 6.555563800831723e-01 1.98064e-13 8.83544e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 3.050282575891693e-01 3.050282575913260e-01 2.15672e-12 3.50249e-11 2 -4.283122210850503e-02 -4.283122210569270e-02 2.81233e-12 1.34059e-11 3 3.251645337321342e-01 3.251645337184159e-01 1.37182e-11 8.40872e-12 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -3.862114627178222e-01 -3.862114627195277e-01 1.70552e-12 1.57062e-11 2 -7.009720315865287e-02 -7.009720316899286e-02 1.03400e-11 3.73731e-11 3 -2.675957349793524e-01 -2.675957349805963e-01 1.24389e-12 4.72887e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.807090923392038e+00 -1.807090923387599e+00 4.43889e-12 1.80611e-11 2 4.655691962064194e-02 4.655691961916363e-02 1.47830e-12 4.21030e-11 3 -1.140512577791973e+00 -1.140512577764603e+00 2.73706e-11 6.69385e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -1.006621807371407e-01 -1.006621807474197e-01 1.02790e-11 1.05036e-10 2 -1.212707175282762e-01 -1.212707175292638e-01 9.87627e-13 1.53790e-11 3 -3.748947705376949e-01 -3.748947705341883e-01 3.50664e-12 1.37778e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -4.449618585614084e-01 -4.449618585629678e-01 1.55942e-12 1.56362e-11 2 4.901861904884918e-01 4.901861904882199e-01 2.71894e-13 8.73135e-12 3 -1.864330318145695e+00 -1.864330318147029e+00 1.33360e-12 1.71048e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 6.308425990593876e-01 6.308425990543272e-01 5.06040e-12 3.93511e-11 2 2.061731247289264e-01 2.061731247273285e-01 1.59786e-12 2.58589e-11 3 -4.148731006177458e-01 -4.148731006223510e-01 4.60515e-12 4.02186e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 7.605431749615739e-01 7.605431749636143e-01 2.04048e-12 2.89778e-11 2 2.313970685491573e-01 2.313970685458802e-01 3.27718e-12 3.41430e-11 3 1.905922706318005e-01 1.905922706278316e-01 3.96885e-12 1.26141e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -8.634317757571677e-02 -8.634317756812274e-02 7.59404e-12 3.65924e-11 2 9.409589509353542e-01 9.409589509353486e-01 5.55112e-15 8.80468e-10 * 3 9.426739950481409e-01 9.426739950458568e-01 2.28406e-12 5.68438e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 2.468330566826839e-01 2.468330566834210e-01 7.37105e-13 1.38852e-11 2 2.552768166203403e-01 2.552768166190892e-01 1.25111e-12 3.65804e-11 3 -1.386287806740396e-01 -1.386287806756896e-01 1.64999e-12 1.52379e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -1.741205661858541e-01 -1.741205661944010e-01 8.54691e-12 1.26527e-10 2 -9.730893994234354e-01 -9.730893994257112e-01 2.27574e-12 8.74000e-11 3 1.080197285829432e-01 1.080197285838112e-01 8.68000e-13 4.78127e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -7.331490864581143e-01 -7.331490864547034e-01 3.41083e-12 3.32865e-11 2 -9.277968134622772e-01 -9.277968134679740e-01 5.69689e-12 6.69657e-11 3 -3.218797020514265e-02 -3.218797020507949e-02 6.31578e-14 1.51056e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.135838819072938e-01 -1.135838819048508e-01 2.44306e-12 7.31884e-12 2 3.104221262710187e-01 3.104221262691842e-01 1.83448e-12 2.04285e-11 3 -1.393234737772130e-01 -1.393234737722348e-01 4.97821e-12 1.37531e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -9.381034946187532e-01 -9.381034946170699e-01 1.68332e-12 1.03404e-10 2 -8.883525371735144e-01 -8.883525371955808e-01 2.20665e-11 4.39914e-11 3 1.605642584670127e-01 1.605642584675308e-01 5.18113e-13 7.41512e-12 ----------------------------------------------------------------------------------------------------- 22 Mg 1 7.082962506143206e-01 7.082962506171051e-01 2.78455e-12 1.39460e-11 2 9.753718857226288e-01 9.753718857152631e-01 7.36566e-12 1.76767e-11 3 8.431072868508667e-01 8.431072868531021e-01 2.23543e-12 2.86943e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -3.198502359376800e-01 -3.198502359394781e-01 1.79812e-12 2.38776e-11 2 3.393331695983905e-01 3.393331695888815e-01 9.50900e-12 2.30690e-11 3 -3.410793306831080e-01 -3.410793306797987e-01 3.30924e-12 6.12721e-12 ----------------------------------------------------------------------------------------------------- 24 Mg 1 1.299879442297117e+00 1.299879442291486e+00 5.63150e-12 3.81939e-12 2 6.996279312573909e-01 6.996279312531491e-01 4.24172e-12 4.65133e-11 3 7.329611919466207e-02 7.329611919581790e-02 1.15583e-12 3.58619e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -1.302860381780586e-01 -1.302860381732201e-01 4.83849e-12 4.45458e-11 2 1.167983289852537e-01 1.167983289813085e-01 3.94519e-12 6.93785e-12 3 1.556384828980430e-01 1.556384828981270e-01 8.40161e-14 2.39116e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 1.015797107844472e-01 1.015797107927451e-01 8.29783e-12 1.81313e-11 2 -6.378422352177668e-02 -6.378422352704644e-02 5.26976e-12 2.92246e-11 3 2.461005108695472e-01 2.461005108604830e-01 9.06417e-12 2.30238e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -3.664432656301074e-01 -3.664432656279452e-01 2.16221e-12 7.22387e-11 2 1.452364483330331e-01 1.452364483335201e-01 4.86972e-13 3.32729e-11 3 8.109041026199995e-02 8.109041026401241e-02 2.01246e-12 2.79347e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 2.500172920659374e-01 2.500172920620289e-01 3.90848e-12 8.19981e-11 2 -1.291276551308825e-01 -1.291276551263700e-01 4.51242e-12 3.30227e-11 3 -1.811036347203345e-01 -1.811036347179869e-01 2.34759e-12 1.38688e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 1.212206163969238e+00 1.212206163975687e+00 6.44884e-12 2.36049e-11 2 3.234243902628641e-01 3.234243902725135e-01 9.64939e-12 1.41924e-11 3 1.416466777505704e+00 1.416466777511781e+00 6.07692e-12 4.06963e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -9.433677303469308e-02 -9.433677303104385e-02 3.64923e-12 4.35049e-11 2 -5.738374706227192e-02 -5.738374706063461e-02 1.63730e-12 8.19705e-11 3 6.393675272772632e-02 6.393675272987071e-02 2.14438e-12 6.60037e-12 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -2.723967743436051e-01 -2.723967743465750e-01 2.96990e-12 6.64829e-12 2 3.922162852246491e-02 3.922162851659840e-02 5.86651e-12 1.84171e-11 3 -2.236521357666082e-01 -2.236521357678605e-01 1.25230e-12 3.00343e-10 * ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.757102021822019e-01 2.757102021821007e-01 1.01141e-13 1.06670e-11 2 -3.198713910054191e-02 -3.198713909375504e-02 6.78687e-12 2.87787e-11 3 -1.360451908835776e-02 -1.360451909565938e-02 7.30162e-12 1.52018e-11 ----------------------------------------------------------------------------------------------------- * 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 = 6, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.13629e-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 = Zr | a0 = 4.55288028717 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.092948305662480e+00 1.092948305659269e+00 3.21143e-12 1.50362e-11 2 1.374663493884122e+00 1.374663493885269e+00 1.14708e-12 1.33968e-11 3 1.459235863622822e+00 1.459235863617722e+00 5.09970e-12 3.76255e-12 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -5.516174798946697e-01 -5.516174799025292e-01 7.85949e-12 6.30911e-11 2 -9.228896334921390e-02 -9.228896336015191e-02 1.09380e-11 4.60859e-11 3 4.946578916765659e-02 4.946578917118618e-02 3.52959e-12 6.47845e-11 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -7.002065652715769e-01 -7.002065652752058e-01 3.62887e-12 3.26725e-11 2 -8.924868155354435e-01 -8.924868155408546e-01 5.41112e-12 1.21083e-10 3 -5.459779861370488e-01 -5.459779861739888e-01 3.69400e-11 1.10673e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 2.753130313813548e-01 2.753130313712604e-01 1.00944e-11 1.14965e-11 2 -3.149146559387668e-01 -3.149146559418047e-01 3.03785e-12 2.11914e-11 3 -9.074415288279256e-01 -9.074415288409483e-01 1.30227e-11 5.95178e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 2.931214683084268e-01 2.931214683090980e-01 6.71130e-13 3.21576e-11 2 6.687846158799368e-01 6.687846158903432e-01 1.04065e-11 6.68419e-11 3 7.523763468928438e-01 7.523763468918214e-01 1.02240e-12 2.71656e-11 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -2.899140652262853e-01 -2.899140652270174e-01 7.32137e-13 8.06061e-12 2 -4.160382277527130e-01 -4.160382277568250e-01 4.11199e-12 4.28838e-11 3 4.276917886650461e-01 4.276917886567829e-01 8.26328e-12 1.19683e-11 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -1.011617088883884e+00 -1.011617088877209e+00 6.67488e-12 1.76001e-11 2 7.467222913001910e-01 7.467222912988967e-01 1.29430e-12 4.99366e-11 3 -8.196420993575904e-02 -8.196420993415607e-02 1.60297e-12 1.25070e-11 ----------------------------------------------------------------------------------------------------- 8 Zr 1 1.206245048288659e+00 1.206245048273123e+00 1.55360e-11 1.71667e-11 2 -6.491491950515994e-01 -6.491491950522833e-01 6.83897e-13 6.44808e-11 3 -1.183553397114560e+00 -1.183553397117569e+00 3.00893e-12 6.21987e-11 ----------------------------------------------------------------------------------------------------- 9 Zr 1 1.026974822825985e+00 1.026974822832412e+00 6.42775e-12 7.04525e-12 2 6.181414389722620e-01 6.181414389686809e-01 3.58114e-12 2.34641e-11 3 1.182073476654056e+00 1.182073476647109e+00 6.94644e-12 5.56977e-12 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -6.427413992893379e-01 -6.427413992962175e-01 6.87961e-12 4.71012e-12 2 -7.654037370323220e-01 -7.654037370314610e-01 8.60978e-13 5.32131e-11 3 6.422628828651302e-01 6.422628828491157e-01 1.60145e-11 8.38748e-11 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -1.192983010395974e+00 -1.192983010392723e+00 3.25118e-12 8.65796e-11 2 8.575907558111842e-01 8.575907558062382e-01 4.94593e-12 1.82186e-11 3 -1.234615403271151e+00 -1.234615403282743e+00 1.15923e-11 4.89244e-11 ----------------------------------------------------------------------------------------------------- 12 Zr 1 9.565607565460331e-01 9.565607565688292e-01 2.27961e-11 1.05432e-10 2 -1.074168054435908e+00 -1.074168054437562e+00 1.65334e-12 3.60532e-11 3 -6.591585900147061e-01 -6.591585900115351e-01 3.17102e-12 2.28382e-11 ----------------------------------------------------------------------------------------------------- 13 Zr 1 1.463391981202329e-01 1.463391981214149e-01 1.18205e-12 3.45872e-11 2 7.144891679417721e-01 7.144891679416866e-01 8.54872e-14 4.66686e-11 3 3.842487819374771e-01 3.842487819239133e-01 1.35639e-11 2.29027e-11 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -1.130949751775746e+00 -1.130949751774784e+00 9.61675e-13 1.00000e-11 2 -1.382928423774306e+00 -1.382928423753396e+00 2.09104e-11 1.50324e-11 3 1.206087106743020e+00 1.206087106746508e+00 3.48788e-12 1.08638e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 -2.438881420399656e-01 -2.438881420329002e-01 7.06540e-12 1.61585e-10 2 1.001031965995903e+00 1.001031966000182e+00 4.27880e-12 8.14506e-11 3 -4.787508800851625e-01 -4.787508800830380e-01 2.12447e-12 3.89222e-11 ----------------------------------------------------------------------------------------------------- 16 Zr 1 7.105900831037121e-01 7.105900831126973e-01 8.98526e-12 3.35448e-11 2 -2.443999342654280e-01 -2.443999342690983e-01 3.67037e-12 3.86127e-11 3 -4.112414416889549e-01 -4.112414416868878e-01 2.06718e-12 7.11567e-11 ----------------------------------------------------------------------------------------------------- 17 Zr 1 7.963835528941934e-01 7.963835528963318e-01 2.13840e-12 9.20819e-11 2 4.324542677338344e-01 4.324542677236065e-01 1.02280e-11 1.11736e-11 3 4.842633892335725e-01 4.842633892278069e-01 5.76567e-12 3.49638e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -1.027695173026436e+00 -1.027695173016608e+00 9.82836e-12 2.22085e-11 2 -6.565104779395108e-01 -6.565104779212688e-01 1.82420e-11 1.11867e-11 3 1.891478802084425e+00 1.891478802092526e+00 8.10063e-12 3.46061e-11 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -7.258934054061760e-03 -7.258934051108262e-03 2.95350e-12 9.72862e-11 2 1.087877306541849e+00 1.087877306544649e+00 2.80065e-12 2.88614e-11 3 -1.272986102014932e+00 -1.272986102014426e+00 5.05818e-13 3.48721e-12 ----------------------------------------------------------------------------------------------------- 20 Zr 1 6.455259800242820e-01 6.455259800127452e-01 1.15368e-11 6.91665e-11 2 -8.892364487268206e-01 -8.892364487209102e-01 5.91038e-12 6.97515e-11 3 -3.648510408506663e-02 -3.648510408618982e-02 1.12318e-12 1.59970e-11 ----------------------------------------------------------------------------------------------------- 21 Zr 1 3.673055849049400e-01 3.673055848973089e-01 7.63112e-12 2.03461e-11 2 4.951358586523998e-01 4.951358586509245e-01 1.47526e-12 3.56108e-11 3 4.839687967060397e-01 4.839687967014313e-01 4.60842e-12 3.51293e-11 ----------------------------------------------------------------------------------------------------- 22 Zr 1 4.255030880564479e-01 4.255030880629087e-01 6.46072e-12 4.78155e-11 2 -7.445725367939339e-01 -7.445725367946519e-01 7.17981e-13 4.80529e-11 3 7.408339585689356e-01 7.408339585564495e-01 1.24861e-11 2.39511e-11 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.161447913686112e+00 -1.161447913696598e+00 1.04856e-11 7.89613e-12 2 9.680822530971127e-01 9.680822530952237e-01 1.88904e-12 3.74832e-11 3 -8.766275029553997e-01 -8.766275029580631e-01 2.66343e-12 3.70790e-11 ----------------------------------------------------------------------------------------------------- 24 Zr 1 3.475201420329313e-01 3.475201420259394e-01 6.99185e-12 3.21791e-11 2 -5.266682890506660e-01 -5.266682890562187e-01 5.55267e-12 2.54913e-11 3 -6.209040212281220e-01 -6.209040212276731e-01 4.48974e-13 3.76077e-11 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -4.249401405305571e-01 -4.249401405297415e-01 8.15625e-13 6.96689e-11 2 -2.107323915148966e-02 -2.107323914869815e-02 2.79151e-12 8.30455e-12 3 -1.024130125245265e+00 -1.024130125224111e+00 2.11544e-11 1.76668e-11 ----------------------------------------------------------------------------------------------------- 26 Zr 1 2.334734064562307e-01 2.334734064531215e-01 3.10915e-12 8.47258e-11 2 1.297448414556229e+00 1.297448414550983e+00 5.24580e-12 2.74734e-11 3 -1.510543068922716e+00 -1.510543068919695e+00 3.02069e-12 1.70777e-11 ----------------------------------------------------------------------------------------------------- 27 Zr 1 4.915952586090475e-01 4.915952586089620e-01 8.54872e-14 5.16402e-11 2 -1.312737292091519e+00 -1.312737292048851e+00 4.26685e-11 1.27924e-09 * 3 1.254086003561015e+00 1.254086003562082e+00 1.06648e-12 2.79366e-10 * ----------------------------------------------------------------------------------------------------- 28 Zr 1 -3.209692718774411e-01 -3.209692718878332e-01 1.03921e-11 2.72060e-11 2 9.491701964573306e-02 9.491701964004708e-02 5.68598e-12 1.91371e-11 3 2.121753200126681e-01 2.121753200182817e-01 5.61362e-12 4.24325e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 5.401587802525415e-01 5.401587802617828e-01 9.24127e-12 8.01036e-11 2 3.362765310575513e-01 3.362765310609453e-01 3.39401e-12 3.86131e-11 3 3.443724886952795e-01 3.443724887040305e-01 8.75100e-12 2.01495e-11 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -4.565053108689012e-01 -4.565053108713799e-01 2.47868e-12 2.60260e-11 2 -6.712103841361796e-01 -6.712103841381660e-01 1.98641e-12 2.32248e-11 3 5.628011898293343e-02 5.628011898756868e-02 4.63525e-12 6.87558e-11 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -7.682097344734442e-01 -7.682097344793493e-01 5.90505e-12 7.48601e-12 2 3.209508963726082e-02 3.209508963850664e-02 1.24582e-12 3.01962e-11 3 -8.091907248804576e-01 -8.091907248819613e-01 1.50369e-12 2.56618e-11 ----------------------------------------------------------------------------------------------------- 32 Zr 1 3.753854738268936e-01 3.753854738269671e-01 7.35523e-14 8.25129e-12 2 -7.192379568151976e-02 -7.192379568216278e-02 6.43027e-13 2.47511e-11 3 8.266917201430656e-02 8.266917201588936e-02 1.58280e-12 5.94989e-11 ----------------------------------------------------------------------------------------------------- * 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 = 19, direction = 1: |F_model - F_numer| error = --------------------------------- = 4.06878e-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. MIXED STRUCTURE -- Species = Cu Mg Zr | a0 = 4.07994951238 | (Configuration in file "config-CuMgZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.471288268840079e-01 3.471288268883926e-01 4.38466e-12 6.51322e-11 2 3.146745434003050e-01 3.146745433980445e-01 2.26053e-12 3.22447e-11 3 4.105468448630052e-01 4.105468448576670e-01 5.33823e-12 6.58688e-11 ----------------------------------------------------------------------------------------------------- 2 Zr 1 5.293042017570938e-01 5.293042017689463e-01 1.18525e-11 8.72964e-11 2 -1.044969007978958e+00 -1.044969007989011e+00 1.00540e-11 1.22160e-11 3 -9.117134130109472e-01 -9.117134130211371e-01 1.01898e-11 6.22151e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -6.414042222307029e-01 -6.414042222154105e-01 1.52924e-11 2.47399e-11 2 -8.866485266917110e-01 -8.866485266987987e-01 7.08766e-12 6.42726e-11 3 -1.222198268003157e-01 -1.222198268082579e-01 7.94216e-12 7.01986e-12 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -6.452370831568771e-01 -6.452370831578707e-01 9.93539e-13 1.19027e-11 2 4.042373419736932e-01 4.042373419670394e-01 6.65373e-12 1.31969e-10 3 9.203537085130362e-02 9.203537081985587e-02 3.14477e-11 7.25166e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -1.129903881902115e+00 -1.129903881898862e+00 3.25295e-12 2.09111e-11 2 1.054817040761227e-01 1.054817040784730e-01 2.35031e-12 6.91602e-12 3 -1.175285068994476e+00 -1.175285068998643e+00 4.16711e-12 1.96314e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 3.983786074470959e-01 3.983786074522942e-01 5.19829e-12 4.77974e-11 2 -1.152104321688432e+00 -1.152104321688996e+00 5.64215e-13 1.58533e-11 3 -3.532585427135588e-01 -3.532585427168292e-01 3.27038e-12 5.41063e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.242585105998117e+00 1.242585106003621e+00 5.50382e-12 3.81064e-11 2 4.394231241508565e-01 4.394231241504600e-01 3.96461e-13 1.71358e-11 3 1.337435724002800e+00 1.337435723998762e+00 4.03766e-12 4.05087e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 8.647920613183325e-01 8.647920613230934e-01 4.76086e-12 1.61611e-11 2 -1.024072765238715e+00 -1.024072765238826e+00 1.11022e-13 1.19020e-11 3 -6.745629731285780e-01 -6.745629731420280e-01 1.34499e-11 4.80940e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -9.228292697634780e-01 -9.228292697705431e-01 7.06513e-12 5.90445e-11 2 2.324633143408999e-01 2.324633143444186e-01 3.51866e-12 2.57907e-11 3 3.727466008706126e-01 3.727466008672522e-01 3.36037e-12 2.61975e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 4.676761270637063e-01 4.676761270756101e-01 1.19038e-11 6.13565e-12 2 4.464715799286435e-01 4.464715799261478e-01 2.49567e-12 2.17529e-11 3 2.314529474485966e-01 2.314529474544843e-01 5.88773e-12 5.46737e-10 * ----------------------------------------------------------------------------------------------------- 11 Cu 1 -4.935246493717550e-02 -4.935246494133964e-02 4.16414e-12 7.25700e-11 2 1.824688186917856e-01 1.824688187011918e-01 9.40623e-12 3.08462e-11 3 2.467443619053601e-01 2.467443618983479e-01 7.01214e-12 7.16379e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 3.021656146115861e-01 3.021656146118626e-01 2.76557e-13 4.03352e-10 * 2 -4.685275706814137e-01 -4.685275706908879e-01 9.47420e-12 4.20053e-11 3 3.659987803062843e-02 3.659987802656404e-02 4.06438e-12 1.50304e-11 ----------------------------------------------------------------------------------------------------- 13 Zr 1 -7.624413226959108e-01 -7.624413226950895e-01 8.21343e-13 2.71090e-11 2 1.463058881826581e+00 1.463058881826609e+00 2.77556e-14 3.35927e-11 3 -8.640873869432683e-01 -8.640873869182107e-01 2.50575e-11 7.32500e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -3.205843323556135e-01 -3.205843323624865e-01 6.87300e-12 3.64231e-11 2 -4.515190692148313e-01 -4.515190692186412e-01 3.80995e-12 4.37514e-11 3 6.412216743157092e-01 6.412216743153217e-01 3.87468e-13 1.59949e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 1.837515071199457e+00 1.837515071198102e+00 1.35447e-12 9.92291e-11 2 1.394315160458797e+00 1.394315160462602e+00 3.80451e-12 3.13147e-11 3 1.021759820910260e-01 1.021759820767247e-01 1.43013e-11 8.15038e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 3.073804776193909e-01 3.073804776149875e-01 4.40342e-12 3.03382e-11 2 -6.537336718664658e-01 -6.537336718630054e-01 3.46045e-12 3.34235e-10 * 3 -4.276986193355891e-01 -4.276986193266600e-01 8.92908e-12 8.82638e-12 ----------------------------------------------------------------------------------------------------- 17 Zr 1 -6.240816793146018e-01 -6.240816793148229e-01 2.21156e-13 3.01935e-11 2 -7.716662636800364e-01 -7.716662636616670e-01 1.83694e-11 1.88672e-10 3 -2.126258551829062e-01 -2.126258551843094e-01 1.40318e-12 3.49569e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -4.268677410757116e-01 -4.268677410786210e-01 2.90945e-12 5.17521e-11 2 -3.856366527974830e-01 -3.856366527971248e-01 3.58213e-13 1.66459e-11 3 -5.417082939794448e-01 -5.417082939871887e-01 7.74392e-12 4.18663e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 7.547791529823091e-01 7.547791529856881e-01 3.37896e-12 4.82924e-11 2 -4.536903620891204e-01 -4.536903620906279e-01 1.50746e-12 6.09012e-11 3 7.363632402110393e-01 7.363632401950819e-01 1.59573e-11 8.47089e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.328876091376615e+00 -1.328876091380068e+00 3.45302e-12 2.07203e-11 2 -3.858047652680001e-01 -3.858047652681764e-01 1.76248e-13 9.03480e-11 3 8.838027285652859e-01 8.838027285846395e-01 1.93536e-11 1.94541e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 5.805465879875438e-01 5.805465879871768e-01 3.66929e-13 5.42104e-11 2 5.456477933544415e-01 5.456477933529016e-01 1.53988e-12 5.34701e-11 3 2.856114895256822e-01 2.856114895199799e-01 5.70227e-12 2.40459e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -4.896236280984567e-01 -4.896236280899270e-01 8.52973e-12 2.21976e-11 2 -1.013043801049318e+00 -1.013043801045044e+00 4.27391e-12 2.66804e-11 3 7.132794435528396e-02 7.132794435479768e-02 4.86278e-13 1.38090e-09 * ----------------------------------------------------------------------------------------------------- 23 Cu 1 -1.084213362678385e+00 -1.084213362676761e+00 1.62448e-12 2.72455e-11 2 1.087080477045705e+00 1.087080477025540e+00 2.01648e-11 5.37528e-11 3 -7.639895537773951e-01 -7.639895537709103e-01 6.48481e-12 2.53391e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.714852190854845e-01 1.714852190792932e-01 6.19130e-12 2.74802e-11 2 -4.819273835854422e-01 -4.819273835871452e-01 1.70297e-12 5.05507e-11 3 -8.140181784887864e-01 -8.140181784878318e-01 9.54681e-13 7.63190e-12 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -4.918497262970739e-01 -4.918497262979648e-01 8.90898e-13 2.05540e-11 2 -5.767640984896399e-02 -5.767640984607633e-02 2.88766e-12 8.23245e-11 3 -1.150750847084467e+00 -1.150750847093410e+00 8.94373e-12 5.35572e-12 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -1.883196919277768e+00 -1.883196919277897e+00 1.28564e-13 5.75060e-11 2 1.628805872760499e+00 1.628805872768332e+00 7.83329e-12 2.53477e-10 * 3 -2.305356437546271e+00 -2.305356437533909e+00 1.23621e-11 1.98952e-11 ----------------------------------------------------------------------------------------------------- 27 Zr 1 1.580710173087388e+00 1.580710173083983e+00 3.40550e-12 1.24569e-11 2 -7.340325913083368e-01 -7.340325913181642e-01 9.82747e-12 5.43450e-11 3 2.523405341921465e+00 2.523405341916687e+00 4.77751e-12 6.12840e-10 * ----------------------------------------------------------------------------------------------------- 28 Mg 1 -1.199126696424848e+00 -1.199126696429797e+00 4.94871e-12 5.29822e-10 * 2 1.081661063929011e+00 1.081661063936250e+00 7.23910e-12 4.50482e-11 3 1.713340399562326e-01 1.713340399477537e-01 8.47897e-12 4.07995e-10 * ----------------------------------------------------------------------------------------------------- 29 Zr 1 6.152833299116579e-01 6.152833299195363e-01 7.87836e-12 3.76338e-11 2 8.792666088035539e-02 8.792666086595045e-02 1.44049e-11 1.79996e-11 3 -2.625004598973942e-01 -2.625004599079385e-01 1.05443e-11 8.97687e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 9.495291345949096e-01 9.495291346043586e-01 9.44900e-12 4.16894e-11 2 7.125038851607302e-01 7.125038851594493e-01 1.28086e-12 4.53743e-11 3 -1.406195959937869e+00 -1.406195959933567e+00 4.30211e-12 4.39249e-11 ----------------------------------------------------------------------------------------------------- 31 Zr 1 6.987704850061214e-01 6.987704850068849e-01 7.63500e-13 3.87943e-10 * 2 -8.563789201842893e-01 -8.563789201975175e-01 1.32282e-11 2.38936e-10 * 3 1.240367720150563e+00 1.240367720159541e+00 8.97793e-12 6.88702e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 3.515582450311313e-01 3.515582450300355e-01 1.09579e-12 4.65239e-12 2 6.952118611930895e-01 6.952118611966038e-01 3.51430e-12 5.34713e-11 3 2.602799527756674e+00 2.602799527778246e+00 2.15721e-11 5.08180e-11 ----------------------------------------------------------------------------------------------------- * 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 = 4, direction = 3: |F_model - F_numer| error = --------------------------------- = 3.41692e-10 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.13629e-09 Machine precision = 2.22045e-16 Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.13629e-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. 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.