!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimLee_2017_MgNd__MO_059320827436_001 Supported species : Mg Nd 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 = Mg | a0 = 4.527170181274414 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 1.280409714287540e-02 1.280409714255632e-02 3.19087e-13 9.29846e-12 2 -1.357433850221798e-01 -1.357433850201336e-01 2.04628e-12 8.54561e-12 3 -1.528234800502086e-01 -1.528234800605872e-01 1.03786e-11 3.16384e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -2.895191399848833e-01 -2.895191399874762e-01 2.59293e-12 1.40388e-11 2 2.825067074299539e-01 2.825067074236235e-01 6.33033e-12 2.53205e-11 3 3.104502442423324e-01 3.104502442440824e-01 1.74999e-12 4.52126e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.343758926056224e-01 1.343758926056025e-01 1.98452e-14 2.40289e-11 2 2.738941711396562e-01 2.738941711455863e-01 5.93015e-12 8.11790e-11 3 -4.970557050310950e-02 -4.970557050448676e-02 1.37726e-12 4.26305e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 3.730222203054653e-01 3.730222203102553e-01 4.78995e-12 3.03207e-11 2 1.224696660935961e-01 1.224696661001669e-01 6.57077e-12 1.61556e-11 3 1.897845997645996e-01 1.897845997597098e-01 4.88978e-12 6.80104e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 8.394054018159907e-03 8.394054020404180e-03 2.24427e-12 3.62282e-11 2 -3.333165625780186e-01 -3.333165625800683e-01 2.04975e-12 3.00302e-11 3 -7.998889842611083e-04 -7.998889852312489e-04 9.70141e-13 3.96777e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.924422415089770e-01 2.924422415086186e-01 3.58324e-13 5.61026e-11 2 3.834075133658419e-01 3.834075133604893e-01 5.35266e-12 2.53984e-11 3 -4.157060911592535e-01 -4.157060911587472e-01 5.06317e-13 1.10004e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.090455961389177e-01 3.090455961383413e-01 5.76483e-13 7.86362e-11 2 -9.383928883679353e-01 -9.383928883760329e-01 8.09752e-12 2.98056e-11 3 -5.634860588971751e-01 -5.634860589228478e-01 2.56727e-11 6.28683e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -7.067624484353456e-01 -7.067624484246653e-01 1.06803e-11 4.49306e-11 2 -5.961904953601254e-01 -5.961904953431023e-01 1.70230e-11 4.52477e-11 3 -1.426954960085659e-01 -1.426954960185688e-01 1.00029e-11 6.62918e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 3.747167244432582e-02 3.747167244643250e-02 2.10668e-12 4.32199e-11 2 -2.887030006520148e-01 -2.887030006387349e-01 1.32799e-11 2.23626e-09 * 3 -1.657231135366178e-01 -1.657231135352878e-01 1.33007e-12 2.56479e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -3.028431652567323e-01 -3.028431652588578e-01 2.12552e-12 2.96373e-11 2 2.360492376308351e-01 2.360492376306398e-01 1.95288e-13 8.73366e-11 3 -3.993946325980782e-01 -3.993946325990334e-01 9.55180e-13 4.39437e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.154514604236637e-01 -4.154514604210351e-01 2.62856e-12 1.61474e-10 2 -1.720100081460688e-01 -1.720100081507642e-01 4.69541e-12 2.55316e-11 3 2.136336734029565e-01 2.136336734257989e-01 2.28424e-11 1.04602e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 6.746980847091083e-02 6.746980846676191e-02 4.14892e-12 1.60746e-11 2 2.023050803722748e-01 2.023050803763848e-01 4.11002e-12 3.83843e-11 3 1.736192167986717e-01 1.736192167927585e-01 5.91321e-12 3.60321e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.526539869571995e-01 -2.526539869554156e-01 1.78396e-12 9.64004e-11 2 -4.259538792568435e-01 -4.259538792534672e-01 3.37624e-12 3.58393e-11 3 -8.837768731632938e-01 -8.837768731628233e-01 4.70513e-13 2.23871e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 -8.138860172628140e-02 -8.138860171529734e-02 1.09841e-11 1.22246e-11 2 1.642217792829270e-03 1.642217792082499e-03 7.46770e-13 3.72030e-11 3 1.266846166641740e-01 1.266846166632786e-01 8.95339e-13 2.93023e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 8.307353655266461e-01 8.307353655217932e-01 4.85290e-12 7.71429e-10 * 2 -4.928573456342534e-03 -4.928573457016851e-03 6.74317e-13 8.13507e-11 3 1.897205597001676e-01 1.897205597049038e-01 4.73618e-12 9.04160e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.586288043949256e-01 4.586288043965139e-01 1.58823e-12 5.71542e-11 2 6.367907398995301e-01 6.367907399226733e-01 2.31433e-11 6.94682e-11 3 2.678776032197899e-01 2.678776032218251e-01 2.03521e-12 3.10226e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.077178401019615e-01 -2.077178400990736e-01 2.88788e-12 1.23296e-10 2 -7.819036884548339e-02 -7.819036884542768e-02 5.57054e-14 4.92490e-11 3 -2.027750004409093e-01 -2.027750004400653e-01 8.43964e-13 2.42226e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.455769713525333e-01 1.455769713584691e-01 5.93584e-12 2.08753e-10 2 3.881693334020182e-01 3.881693333990138e-01 3.00437e-12 7.97118e-11 3 -2.632109803216722e-01 -2.632109803310950e-01 9.42274e-12 1.98795e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.601460899881035e-01 2.601460900431442e-01 5.50407e-11 8.59740e-11 2 -1.655763071360011e-01 -1.655763071318900e-01 4.11104e-12 4.08621e-11 3 2.425233122734533e-01 2.425233122865106e-01 1.30572e-11 5.18738e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.341170255261766e-02 1.341170254368185e-02 8.93581e-12 1.06264e-10 2 2.853501935237424e-01 2.853501935224277e-01 1.31462e-12 9.82401e-11 3 3.127360590554164e-02 3.127360588183861e-02 2.37030e-11 2.86138e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -5.261855898483248e-01 -5.261855898430758e-01 5.24891e-12 5.04522e-11 2 1.593842196879380e-01 1.593842196793264e-01 8.61153e-12 3.17170e-11 3 2.137612926645166e-01 2.137612926656514e-01 1.13481e-12 4.46387e-09 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.262548591351980e-02 2.262548591231889e-02 1.20091e-12 5.22109e-10 * 2 7.733339175934985e-01 7.733339176068860e-01 1.33875e-11 1.39414e-11 3 8.747265225490027e-01 8.747265225478703e-01 1.13243e-12 1.29725e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 3.198693229389051e-02 3.198693229390133e-02 1.08177e-14 5.02404e-11 2 7.789697880772140e-02 7.789697880934919e-02 1.62780e-12 1.63184e-11 3 4.439293116679969e-02 4.439293116615276e-02 6.46927e-13 1.33111e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -8.913600800781661e-02 -8.913600801040816e-02 2.59155e-12 1.02751e-10 2 -1.819140472732120e-01 -1.819140472709742e-01 2.23779e-12 9.96620e-11 3 -3.150959572985779e-01 -3.150959573020282e-01 3.45035e-12 8.86601e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.116903088411383e-01 -2.116903088081668e-01 3.29715e-11 8.13452e-10 * 2 -2.763856606392980e-01 -2.763856606427164e-01 3.41838e-12 4.11945e-11 3 8.769876516808950e-02 8.769876513472470e-02 3.33648e-11 1.80580e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -4.005564094691088e-01 -4.005564094674451e-01 1.66361e-12 4.67532e-11 2 3.105295839382833e-01 3.105295839469587e-01 8.67545e-12 1.36620e-09 * 3 -4.361418963081004e-01 -4.361418963114082e-01 3.30774e-12 1.60414e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 4.037102610186233e-01 4.037102610052457e-01 1.33776e-11 2.93615e-09 * 2 -1.161107918292341e+00 -1.161107918277304e+00 1.50373e-11 5.02771e-11 3 1.734739264580034e-01 1.734739264595860e-01 1.58257e-12 7.20949e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.748107256030276e-01 -4.748107256022600e-01 7.67608e-13 1.39386e-11 2 4.892400503540056e-01 4.892400503564874e-01 2.48174e-12 2.91411e-11 3 -1.556166376682222e-02 -1.556166375995549e-02 6.86673e-12 3.84879e-10 * ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.988149069564668e-01 -1.988149069445171e-01 1.19497e-11 2.62035e-09 * 2 -2.548168067637668e-01 -2.548168067139738e-01 4.97930e-11 1.05491e-10 3 3.917099194984051e-01 3.917099195153290e-01 1.69240e-11 9.68252e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.446246332687408e-02 7.446246332720642e-02 3.32345e-13 5.84245e-11 2 3.508405787109570e-01 3.508405787269973e-01 1.60403e-11 2.65375e-11 3 -4.697284935521548e-02 -4.697284935289101e-02 2.32447e-12 6.83182e-10 * ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.092762321275195e-01 4.092762321268522e-01 6.67244e-13 1.98218e-09 * 2 -3.310591836679414e-01 -3.310591836659190e-01 2.02238e-12 3.17889e-09 * 3 2.692703859268474e-01 2.692703859370694e-01 1.02220e-11 1.48527e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.719447004814426e-01 2.719447004876708e-01 6.22818e-12 2.10630e-11 2 3.704788957148902e-01 3.704788957175897e-01 2.69945e-12 6.58512e-11 3 2.532683769885102e-01 2.532683769953694e-01 6.85924e-12 5.60284e-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 = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 1.21284e-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 = Nd | a0 = 5.176021575927734 | (Configuration in file "config-Nd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nd 1 4.652734211704632e-01 4.652734211758402e-01 5.37698e-12 9.41866e-11 2 1.694287391498671e-01 1.694287391485676e-01 1.29949e-12 3.97410e-11 3 9.025896707383663e-02 9.025896706798894e-02 5.84768e-12 6.24254e-11 ----------------------------------------------------------------------------------------------------- 2 Nd 1 1.684364376393499e+00 1.684364376381017e+00 1.24816e-11 1.72554e-10 2 3.896926629226769e-01 3.896926629038771e-01 1.87999e-11 1.18980e-10 3 -1.532194238765040e+00 -1.532194238760092e+00 4.94826e-12 8.86390e-10 * ----------------------------------------------------------------------------------------------------- 3 Nd 1 4.511505597815414e-01 4.511505597821617e-01 6.20226e-13 8.99420e-11 2 -1.817505877824879e+00 -1.817505877831527e+00 6.64779e-12 5.62328e-11 3 3.869091942989562e-01 3.869091942829468e-01 1.60094e-11 9.96973e-11 ----------------------------------------------------------------------------------------------------- 4 Nd 1 -1.337118199385897e+00 -1.337118199368245e+00 1.76523e-11 6.73130e-11 2 5.624674011399968e-01 5.624674011218693e-01 1.81275e-11 1.03740e-10 3 -6.844272836622606e-02 -6.844272834602343e-02 2.02026e-11 2.90878e-11 ----------------------------------------------------------------------------------------------------- 5 Nd 1 -9.323132909944889e-01 -9.323132909879213e-01 6.56764e-12 6.25719e-11 2 -5.970414282936432e-01 -5.970414282977478e-01 4.10461e-12 4.74176e-13 3 -6.616295132379779e-01 -6.616295132365243e-01 1.45362e-12 6.12700e-11 ----------------------------------------------------------------------------------------------------- 6 Nd 1 8.521357545732696e-01 8.521357545682402e-01 5.02942e-12 5.77570e-11 2 6.058509614917516e-02 6.058509615320303e-02 4.02787e-12 1.94358e-11 3 -1.057424949843884e+00 -1.057424949841310e+00 2.57394e-12 1.17029e-10 ----------------------------------------------------------------------------------------------------- 7 Nd 1 1.476977005947288e+00 1.476977005949907e+00 2.61902e-12 4.51286e-11 2 -1.752052995886964e+00 -1.752052995879970e+00 6.99485e-12 5.34153e-11 3 2.286494851586200e-01 2.286494851538189e-01 4.80119e-12 7.22458e-12 ----------------------------------------------------------------------------------------------------- 8 Nd 1 -2.496082208896123e+00 -2.496082208887224e+00 8.89822e-12 7.20757e-11 2 1.059290686113400e+00 1.059290686128420e+00 1.50202e-11 3.87297e-11 3 -3.021086527238275e-01 -3.021086527155350e-01 8.29248e-12 2.02865e-09 * ----------------------------------------------------------------------------------------------------- 9 Nd 1 -4.176560558950892e-02 -4.176560558951057e-02 1.65146e-15 3.90857e-10 2 1.927145032636870e-01 1.927145032887659e-01 2.50789e-11 1.57376e-10 3 8.834816000347036e-01 8.834816000330890e-01 1.61460e-12 5.96286e-11 ----------------------------------------------------------------------------------------------------- 10 Nd 1 8.114452183141058e-01 8.114452182919732e-01 2.21325e-11 7.40163e-10 2 9.871142862728067e-01 9.871142862286935e-01 4.41133e-11 1.28926e-10 3 -1.541437288915640e+00 -1.541437288913469e+00 2.17026e-12 3.87106e-11 ----------------------------------------------------------------------------------------------------- 11 Nd 1 -2.822525219055436e+00 -2.822525219053608e+00 1.82787e-12 1.55067e-10 2 2.315655747787892e+00 2.315655747813852e+00 2.59601e-11 1.52933e-10 3 -9.166362854197449e-02 -9.166362852357568e-02 1.83988e-11 2.57596e-10 ----------------------------------------------------------------------------------------------------- 12 Nd 1 8.418519311679681e-01 8.418519311671808e-01 7.87259e-13 3.79001e-11 2 -4.779321710551360e-01 -4.779321710626557e-01 7.51976e-12 6.12638e-11 3 9.994726239532424e-01 9.994726239634859e-01 1.02435e-11 3.03586e-11 ----------------------------------------------------------------------------------------------------- 13 Nd 1 -1.087103277730879e+00 -1.087103277759410e+00 2.85307e-11 1.14930e-10 2 -8.620957021916263e-01 -8.620957021830752e-01 8.55116e-12 4.41237e-11 3 -2.119113399194640e+00 -2.119113399221236e+00 2.65952e-11 3.12291e-10 ----------------------------------------------------------------------------------------------------- 14 Nd 1 -6.149111945735064e-01 -6.149111945934234e-01 1.99170e-11 9.72051e-11 2 -3.716595738851196e-01 -3.716595738572302e-01 2.78894e-11 7.97745e-11 3 6.741218718504218e-01 6.741218718625561e-01 1.21343e-11 4.08213e-11 ----------------------------------------------------------------------------------------------------- 15 Nd 1 1.915739925205072e+00 1.915739925251252e+00 4.61808e-11 8.26810e-11 2 -1.345807415000800e-01 -1.345807414797781e-01 2.03020e-11 5.25637e-10 3 5.740644239524949e-01 5.740644239815691e-01 2.90742e-11 1.50909e-10 ----------------------------------------------------------------------------------------------------- 16 Nd 1 -7.587128551627842e-01 -7.587128551403596e-01 2.24246e-11 1.18750e-09 * 2 1.861031435893396e+00 1.861031435891131e+00 2.26508e-12 7.56830e-11 3 1.304092876867728e+00 1.304092876873161e+00 5.43277e-12 5.13634e-11 ----------------------------------------------------------------------------------------------------- 17 Nd 1 -7.289214735993719e-01 -7.289214735970921e-01 2.27973e-12 4.95380e-11 2 -1.129086389100493e+00 -1.129086389086334e+00 1.41593e-11 1.21024e-10 3 -5.599197791228273e-01 -5.599197791281599e-01 5.33262e-12 7.07432e-11 ----------------------------------------------------------------------------------------------------- 18 Nd 1 1.604477837655294e+00 1.604477837659169e+00 3.87490e-12 4.61899e-10 2 -2.434590875685698e+00 -2.434590875708285e+00 2.25868e-11 3.33425e-10 3 1.759130192062711e+00 1.759130192080925e+00 1.82143e-11 6.31426e-11 ----------------------------------------------------------------------------------------------------- 19 Nd 1 8.285513928069713e-01 8.285513927778807e-01 2.90906e-11 1.18878e-10 2 -2.355993881263585e-01 -2.355993881815754e-01 5.52169e-11 6.56855e-11 3 1.063580423625310e-02 1.063580423536400e-02 8.89103e-13 1.57164e-11 ----------------------------------------------------------------------------------------------------- 20 Nd 1 -9.261422694851170e-01 -9.261422694953483e-01 1.02313e-11 1.02882e-10 2 9.553302750126460e-01 9.553302750247157e-01 1.20697e-11 1.57359e-10 3 9.995166345898157e-01 9.995166345890562e-01 7.59504e-13 5.38903e-10 ----------------------------------------------------------------------------------------------------- 21 Nd 1 -1.165968747707466e+00 -1.165968747718108e+00 1.06417e-11 4.48945e-10 2 -1.508383470975298e+00 -1.508383470972045e+00 3.25273e-12 1.93290e-11 3 -3.360759461759242e-01 -3.360759461804881e-01 4.56396e-12 1.79555e-10 ----------------------------------------------------------------------------------------------------- 22 Nd 1 2.996756104259872e+00 2.996756104240061e+00 1.98108e-11 1.69869e-10 2 -2.723443562049485e-01 -2.723443562091154e-01 4.16689e-12 2.06905e-10 3 8.682033166473853e-01 8.682033166480716e-01 6.86340e-13 1.62526e-10 ----------------------------------------------------------------------------------------------------- 23 Nd 1 4.855919088164853e-01 4.855919088260225e-01 9.53720e-12 1.71654e-11 2 -5.218757795199544e-02 -5.218757794152826e-02 1.04672e-11 9.71952e-11 3 -2.265862807977570e-02 -2.265862808312982e-02 3.35412e-12 1.56686e-10 ----------------------------------------------------------------------------------------------------- 24 Nd 1 -7.987083081276417e-01 -7.987083081228152e-01 4.82647e-12 9.24982e-11 2 6.961160690475938e-01 6.961160690450969e-01 2.49689e-12 9.91743e-11 3 1.263272944383025e+00 1.263272944382115e+00 9.10605e-13 1.35404e-09 * ----------------------------------------------------------------------------------------------------- 25 Nd 1 -2.202607792677274e+00 -2.202607792720522e+00 4.32485e-11 3.87692e-10 2 -1.881153605475525e+00 -1.881153605545345e+00 6.98199e-11 1.38670e-09 * 3 -2.261171451626571e+00 -2.261171451636707e+00 1.01363e-11 9.02325e-10 * ----------------------------------------------------------------------------------------------------- 26 Nd 1 3.778401832557851e-01 3.778401832844238e-01 2.86387e-11 3.75980e-10 2 2.978726427350747e+00 2.978726427344892e+00 5.85487e-12 1.18372e-10 3 -2.171488558268795e+00 -2.171488558244823e+00 2.39715e-11 1.00639e-10 ----------------------------------------------------------------------------------------------------- 27 Nd 1 3.265060498798212e-01 3.265060498779789e-01 1.84230e-12 3.79797e-10 2 -3.506735963160708e-01 -3.506735963430905e-01 2.70197e-11 8.68286e-11 3 3.025675772884221e+00 3.025675772888217e+00 3.99591e-12 2.44450e-10 ----------------------------------------------------------------------------------------------------- 28 Nd 1 1.483000987871546e+00 1.483000987874687e+00 3.14082e-12 1.06487e-10 2 2.231529662337940e-01 2.231529662286767e-01 5.11732e-12 1.07048e-10 3 5.952072243254907e-01 5.952072243244445e-01 1.04616e-12 1.06921e-10 ----------------------------------------------------------------------------------------------------- 29 Nd 1 -7.376052203954759e-01 -7.376052204466106e-01 5.11347e-11 2.31093e-10 2 1.422134609206032e+00 1.422134609192520e+00 1.35112e-11 1.19856e-09 * 3 -1.588904086374920e+00 -1.588904086362707e+00 1.22122e-11 3.14474e-10 ----------------------------------------------------------------------------------------------------- 30 Nd 1 1.061395346679247e+00 1.061395346678999e+00 2.48690e-13 1.33660e-09 * 2 3.027130808042156e-01 3.027130808071261e-01 2.91051e-12 6.23577e-11 3 -1.869219263918142e-01 -1.869219263723184e-01 1.94958e-11 6.89703e-11 ----------------------------------------------------------------------------------------------------- 31 Nd 1 1.506100073873943e-01 1.506100073899882e-01 2.59390e-12 2.13726e-11 2 1.966402662063891e-01 1.966402661962461e-01 1.01431e-11 3.63706e-11 3 5.923828858880472e-01 5.923828858780388e-01 1.00084e-11 2.66011e-10 ----------------------------------------------------------------------------------------------------- 32 Nd 1 -1.163182347784654e+00 -1.163182347783984e+00 6.70131e-13 4.60876e-10 2 -4.959065020804773e-01 -4.959065020943604e-01 1.38831e-11 8.80491e-11 3 2.460789574228828e-01 2.460789574362962e-01 1.34134e-11 1.09055e-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 = 4, direction = 3: |F_model - F_numer| error = ----------------------- = 2.95176e-10 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 = Mg Nd | a0 = 4.967252132280556 | (Configuration in file "config-MgNd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -2.480818910898735e-02 -2.480818911011193e-02 1.12458e-12 7.31891e-11 2 -7.580322477629185e-02 -7.580322477101588e-02 5.27597e-12 2.89560e-11 3 -1.332421954700799e-01 -1.332421954852687e-01 1.51888e-11 2.84071e-11 ----------------------------------------------------------------------------------------------------- 2 Nd 1 -7.372241190465130e-01 -7.372241190385812e-01 7.93177e-12 1.46630e-11 2 2.676036766245664e-01 2.676036766367775e-01 1.22111e-11 6.73540e-11 3 -5.051303122078949e-01 -5.051303122038339e-01 4.06108e-12 1.88851e-11 ----------------------------------------------------------------------------------------------------- 3 Nd 1 -1.889614340156073e-01 -1.889614340393584e-01 2.37511e-11 1.07610e-10 2 -8.335722955766596e-01 -8.335722955967738e-01 2.01142e-11 2.13898e-09 * 3 1.446433209472704e-01 1.446433209205058e-01 2.67646e-11 2.97591e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -2.035373270474722e-01 -2.035373270509706e-01 3.49840e-12 9.80495e-10 * 2 6.020147585617355e-01 6.020147585682688e-01 6.53333e-12 3.81883e-09 * 3 -2.708911855915613e-01 -2.708911855896002e-01 1.96110e-12 7.02204e-10 ----------------------------------------------------------------------------------------------------- 5 Nd 1 -4.028556447220468e-01 -4.028556447399478e-01 1.79011e-11 2.03593e-10 2 -5.020739291412400e-01 -5.020739291460192e-01 4.77918e-12 6.75551e-11 3 -6.637491914264760e-01 -6.637491914233611e-01 3.11495e-12 3.01881e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.034867153281828e-01 2.034867153258034e-01 2.37943e-12 3.08054e-11 2 4.520525030050587e-01 4.520525030139573e-01 8.89860e-12 1.61777e-10 3 -5.071676526886441e-01 -5.071676526874945e-01 1.14952e-12 1.01954e-10 ----------------------------------------------------------------------------------------------------- 7 Nd 1 4.760595922357332e-01 4.760595922289275e-01 6.80572e-12 1.70255e-10 2 -8.765157985021113e-01 -8.765157984922036e-01 9.90763e-12 5.09042e-11 3 7.557330340748430e-01 7.557330340742566e-01 5.86420e-13 3.30917e-10 ----------------------------------------------------------------------------------------------------- 8 Nd 1 -7.328664435705877e-01 -7.328664435766070e-01 6.01930e-12 3.41455e-10 2 -6.891183696833498e-01 -6.891183696671789e-01 1.61710e-11 1.21288e-10 3 2.473294467333016e-01 2.473294467485415e-01 1.52399e-11 3.24409e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 8.463715804930076e-02 8.463715805848385e-02 9.18308e-12 2.94298e-11 2 -2.435841122425114e-01 -2.435841122461332e-01 3.62174e-12 2.64134e-11 3 9.267369302630155e-02 9.267369303054657e-02 4.24502e-12 2.59523e-11 ----------------------------------------------------------------------------------------------------- 10 Nd 1 -4.906005252947261e-01 -4.906005252991291e-01 4.40298e-12 5.30057e-11 2 5.543912993265919e-01 5.543912993665614e-01 3.99695e-11 9.34890e-11 3 -9.695734868717472e-01 -9.695734868731591e-01 1.41198e-12 3.95310e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.996522529500572e-01 -4.996522529794007e-01 2.93435e-11 6.33114e-11 2 -2.085563783781091e-01 -2.085563783971428e-01 1.90337e-11 9.98095e-11 3 2.513702208814712e-01 2.513702208831547e-01 1.68354e-12 5.86870e-10 ----------------------------------------------------------------------------------------------------- 12 Nd 1 -3.060912829072940e-01 -3.060912828891011e-01 1.81929e-11 3.02207e-10 2 1.388109120767963e-01 1.388109120655437e-01 1.12526e-11 1.34049e-10 3 3.084285706313407e-01 3.084285706413498e-01 1.00090e-11 2.99151e-11 ----------------------------------------------------------------------------------------------------- 13 Nd 1 6.052503378771213e-01 6.052503378802822e-01 3.16080e-12 5.59703e-11 2 -3.686773857622193e-01 -3.686773857966094e-01 3.43901e-11 1.14100e-10 3 -7.467588057286334e-01 -7.467588057294333e-01 7.99916e-13 5.21141e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 2.248896583489939e-01 2.248896583404197e-01 8.57425e-12 3.08722e-11 2 -4.059135310441260e-03 -4.059135315183746e-03 4.74249e-12 3.40664e-11 3 -8.096473076561153e-02 -8.096473076421493e-02 1.39661e-12 5.12934e-10 ----------------------------------------------------------------------------------------------------- 15 Nd 1 1.661364712642296e+00 1.661364712644790e+00 2.49467e-12 4.63207e-12 2 1.198340373632705e+00 1.198340373631932e+00 7.72715e-13 2.54170e-10 3 -8.418507896953932e-01 -8.418507897099126e-01 1.45194e-11 1.61487e-10 ----------------------------------------------------------------------------------------------------- 16 Nd 1 -9.718191184285749e-02 -9.718191183477591e-02 8.08158e-12 3.77683e-11 2 8.466070597510991e-01 8.466070597546986e-01 3.59957e-12 1.59096e-08 * 3 8.156164253641108e-01 8.156164253697721e-01 5.66125e-12 1.00752e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -1.883376070128912e-01 -1.883376070088141e-01 4.07713e-12 3.02076e-11 2 -2.762335069067168e-01 -2.762335069073589e-01 6.42153e-13 4.27616e-11 3 2.771359092311284e-01 2.771359092069989e-01 2.41295e-11 1.92287e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -6.671080776999072e-02 -6.671080779813734e-02 2.81466e-11 1.31466e-10 2 3.402379755656385e-01 3.402379755647690e-01 8.69527e-13 1.19057e-10 3 7.976210199469823e-01 7.976210199404947e-01 6.48759e-12 6.00111e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -4.519315896968310e-01 -4.519315897001115e-01 3.28049e-12 1.08266e-09 * 2 1.950855136386141e-02 1.950855136042916e-02 3.43224e-12 8.22303e-11 3 1.839304261409502e-01 1.839304261298254e-01 1.11248e-11 3.94995e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.131829587534726e-01 1.131829587553222e-01 1.84956e-12 2.20587e-10 2 5.356649169893320e-02 5.356649170487524e-02 5.94204e-12 5.01071e-11 3 -5.496590234441587e-02 -5.496590236395803e-02 1.95422e-11 2.07779e-10 ----------------------------------------------------------------------------------------------------- 21 Nd 1 -4.156449865752101e-01 -4.156449865723963e-01 2.81380e-12 7.23442e-10 2 -1.073543873934732e+00 -1.073543873929098e+00 5.63438e-12 1.75094e-10 3 -8.474842930652781e-01 -8.474842930631367e-01 2.14140e-12 8.01816e-11 ----------------------------------------------------------------------------------------------------- 22 Nd 1 1.541902954028985e+00 1.541902954011605e+00 1.73805e-11 9.14226e-11 2 2.735861221118340e-01 2.735861220995606e-01 1.22733e-11 2.44093e-10 3 1.147652673091868e+00 1.147652673007180e+00 8.46880e-11 1.51156e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 9.105401707058464e-02 9.105401707045270e-02 1.31936e-13 6.62412e-11 2 -1.230406831847981e-01 -1.230406831768128e-01 7.98528e-12 3.28827e-11 3 8.989388729603809e-02 8.989388729952155e-02 3.48346e-12 1.81529e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -8.645356091266530e-02 -8.645356089558764e-02 1.70777e-11 9.25514e-11 2 2.716743798567612e-01 2.716743798692187e-01 1.24574e-11 2.24216e-10 3 4.759109287294819e-02 4.759109289662901e-02 2.36808e-11 1.00902e-10 ----------------------------------------------------------------------------------------------------- 25 Nd 1 5.701317771780678e-01 5.701317771859052e-01 7.83740e-12 2.36269e-10 2 -1.718479001867471e-01 -1.718479002450991e-01 5.83520e-11 5.20541e-10 3 -6.741937238678501e-02 -6.741937239512134e-02 8.33633e-12 1.91325e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -5.363249415996645e-01 -5.363249416062253e-01 6.56086e-12 1.56206e-10 2 -2.995503299337511e-01 -2.995503299469405e-01 1.31893e-11 1.25897e-10 3 4.112833510495543e-01 4.112833510761407e-01 2.65865e-11 6.72987e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -1.165458901876954e-01 -1.165458901926858e-01 4.99045e-12 1.89803e-10 2 7.983872902284009e-02 7.983872901836074e-02 4.47935e-12 6.17312e-10 3 -4.060717211130334e-01 -4.060717211219358e-01 8.90243e-12 2.61964e-10 ----------------------------------------------------------------------------------------------------- 28 Nd 1 1.028909929517961e-01 1.028909929614135e-01 9.61746e-12 2.61451e-10 2 -2.131699331641607e-01 -2.131699331689786e-01 4.81792e-12 4.68943e-10 3 -2.969501096570788e-01 -2.969501096604087e-01 3.32995e-12 2.60911e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -5.128223488546413e-01 -5.128223488519087e-01 2.73259e-12 2.49034e-11 2 6.775293768544216e-01 6.775293768564520e-01 2.03038e-12 3.79389e-11 3 6.618102399117421e-01 6.618102399191914e-01 7.44926e-12 4.15882e-11 ----------------------------------------------------------------------------------------------------- 30 Nd 1 6.019256898129365e-01 6.019256898219729e-01 9.03644e-12 4.14808e-10 2 4.765164777003861e-01 4.765164777004405e-01 5.43454e-14 2.49264e-11 3 -7.491119569247684e-01 -7.491119569210802e-01 3.68816e-12 5.81517e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 2.721582182596146e-01 2.721582182599701e-01 3.55493e-13 1.44522e-11 2 -4.925235073070305e-01 -4.925235072934713e-01 1.35592e-11 3.81325e-10 3 3.973591887697786e-01 3.973591887820539e-01 1.22753e-11 2.02450e-11 ----------------------------------------------------------------------------------------------------- 32 Nd 1 -4.903839194213470e-01 -4.903839194444520e-01 2.31051e-11 3.34956e-10 2 1.995916768376405e-01 1.995916768502904e-01 1.26500e-11 3.95902e-10 3 5.112592059677700e-01 5.112592059656418e-01 2.12819e-12 4.44825e-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 discontinuities. Maximum error obtained for particle = 14, direction = 2: |F_model - F_numer| error = ----------------------- = 1.16835e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.21284e-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 1.21284e-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.