!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 1.280409714255631e-02 3.19094e-13 9.29844e-12 2 -1.357433850221798e-01 -1.357433850201334e-01 2.04639e-12 8.54555e-12 3 -1.528234800502086e-01 -1.528234800605871e-01 1.03785e-11 3.16383e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -2.895191399848833e-01 -2.895191399874761e-01 2.59276e-12 1.40390e-11 2 2.825067074299539e-01 2.825067074236235e-01 6.33038e-12 2.53204e-11 3 3.104502442423324e-01 3.104502442440822e-01 1.74982e-12 4.52127e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.343758926056224e-01 1.343758926056024e-01 1.99840e-14 2.40289e-11 2 2.738941711396562e-01 2.738941711455862e-01 5.92998e-12 8.11788e-11 3 -4.970557050310950e-02 -4.970557050448673e-02 1.37723e-12 4.26305e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 3.730222203054653e-01 3.730222203102545e-01 4.78917e-12 3.03202e-11 2 1.224696660935961e-01 1.224696661001668e-01 6.57069e-12 1.61555e-11 3 1.897845997645996e-01 1.897845997597097e-01 4.88992e-12 6.80104e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 8.394054018159907e-03 8.394054020404178e-03 2.24427e-12 3.62282e-11 2 -3.333165625780186e-01 -3.333165625800680e-01 2.04942e-12 3.00302e-11 3 -7.998889842611083e-04 -7.998889852312482e-04 9.70140e-13 3.96777e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.924422415089770e-01 2.924422415086185e-01 3.58436e-13 5.61025e-11 2 3.834075133658419e-01 3.834075133604890e-01 5.35294e-12 2.53982e-11 3 -4.157060911592535e-01 -4.157060911587468e-01 5.06650e-13 1.10001e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.090455961389177e-01 3.090455961383410e-01 5.76761e-13 7.86365e-11 2 -9.383928883679353e-01 -9.383928883760322e-01 8.09686e-12 2.98055e-11 3 -5.634860588971751e-01 -5.634860589228475e-01 2.56725e-11 6.28677e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -7.067624484353456e-01 -7.067624484246650e-01 1.06807e-11 4.49299e-11 2 -5.961904953601254e-01 -5.961904953431019e-01 1.70235e-11 4.52477e-11 3 -1.426954960085659e-01 -1.426954960185687e-01 1.00028e-11 6.62919e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 3.747167244432582e-02 3.747167244643242e-02 2.10661e-12 4.32199e-11 2 -2.887030006520148e-01 -2.887030006387350e-01 1.32798e-11 2.23626e-09 * 3 -1.657231135366178e-01 -1.657231135352877e-01 1.33019e-12 2.56479e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -3.028431652567323e-01 -3.028431652588576e-01 2.12530e-12 2.96374e-11 2 2.360492376308351e-01 2.360492376306397e-01 1.95455e-13 8.73366e-11 3 -3.993946325980782e-01 -3.993946325990336e-01 9.55347e-13 4.39437e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.154514604236637e-01 -4.154514604210349e-01 2.62879e-12 1.61473e-10 2 -1.720100081460688e-01 -1.720100081507641e-01 4.69530e-12 2.55317e-11 3 2.136336734029565e-01 2.136336734257989e-01 2.28424e-11 1.04602e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 6.746980847091083e-02 6.746980846676184e-02 4.14899e-12 1.60745e-11 2 2.023050803722748e-01 2.023050803763847e-01 4.10988e-12 3.83844e-11 3 1.736192167986717e-01 1.736192167927584e-01 5.91335e-12 3.60322e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.526539869571995e-01 -2.526539869554154e-01 1.78413e-12 9.64004e-11 2 -4.259538792568435e-01 -4.259538792534669e-01 3.37652e-12 3.58393e-11 3 -8.837768731632938e-01 -8.837768731628237e-01 4.70068e-13 2.23871e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 -8.138860172628140e-02 -8.138860171529737e-02 1.09840e-11 1.22245e-11 2 1.642217792829270e-03 1.642217792082498e-03 7.46771e-13 3.72030e-11 3 1.266846166641740e-01 1.266846166632785e-01 8.95423e-13 2.93023e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 8.307353655266461e-01 8.307353655217926e-01 4.85345e-12 7.71429e-10 * 2 -4.928573456342534e-03 -4.928573457016853e-03 6.74319e-13 8.13507e-11 3 1.897205597001676e-01 1.897205597049036e-01 4.73607e-12 9.04159e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.586288043949256e-01 4.586288043965136e-01 1.58795e-12 5.71543e-11 2 6.367907398995301e-01 6.367907399226728e-01 2.31427e-11 6.94681e-11 3 2.678776032197899e-01 2.678776032218249e-01 2.03504e-12 3.10225e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.077178401019615e-01 -2.077178400990735e-01 2.88802e-12 1.23296e-10 2 -7.819036884548339e-02 -7.819036884542765e-02 5.57332e-14 4.92490e-11 3 -2.027750004409093e-01 -2.027750004400652e-01 8.44075e-13 2.42227e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.455769713525333e-01 1.455769713584690e-01 5.93572e-12 2.08753e-10 2 3.881693334020182e-01 3.881693333990135e-01 3.00471e-12 7.97116e-11 3 -2.632109803216722e-01 -2.632109803310948e-01 9.42257e-12 1.98794e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.601460899881035e-01 2.601460900431438e-01 5.50404e-11 8.59737e-11 2 -1.655763071360011e-01 -1.655763071318900e-01 4.11110e-12 4.08622e-11 3 2.425233122734533e-01 2.425233122865104e-01 1.30571e-11 5.18738e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.341170255261766e-02 1.341170254368185e-02 8.93582e-12 1.06264e-10 2 2.853501935237424e-01 2.853501935224278e-01 1.31456e-12 9.82400e-11 3 3.127360590554164e-02 3.127360588183858e-02 2.37031e-11 2.86138e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -5.261855898483248e-01 -5.261855898430750e-01 5.24980e-12 5.04516e-11 2 1.593842196879380e-01 1.593842196793263e-01 8.61169e-12 3.17170e-11 3 2.137612926645166e-01 2.137612926656516e-01 1.13495e-12 4.46387e-09 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.262548591351980e-02 2.262548591231890e-02 1.20089e-12 5.22109e-10 * 2 7.733339175934985e-01 7.733339176068854e-01 1.33870e-11 1.39414e-11 3 8.747265225490027e-01 8.747265225478694e-01 1.13332e-12 1.29726e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 3.198693229389051e-02 3.198693229390131e-02 1.07969e-14 5.02404e-11 2 7.789697880772140e-02 7.789697880934913e-02 1.62774e-12 1.63184e-11 3 4.439293116679969e-02 4.439293116615273e-02 6.46962e-13 1.33111e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -8.913600800781661e-02 -8.913600801040811e-02 2.59150e-12 1.02751e-10 2 -1.819140472732120e-01 -1.819140472709743e-01 2.23777e-12 9.96618e-11 3 -3.150959572985779e-01 -3.150959573020280e-01 3.45013e-12 8.86597e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.116903088411383e-01 -2.116903088081669e-01 3.29714e-11 8.13452e-10 * 2 -2.763856606392980e-01 -2.763856606427161e-01 3.41810e-12 4.11947e-11 3 8.769876516808950e-02 8.769876513472463e-02 3.33649e-11 1.80580e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -4.005564094691088e-01 -4.005564094674449e-01 1.66389e-12 4.67534e-11 2 3.105295839382833e-01 3.105295839469589e-01 8.67562e-12 1.36620e-09 * 3 -4.361418963081004e-01 -4.361418963114078e-01 3.30741e-12 1.60414e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 4.037102610186233e-01 4.037102610052459e-01 1.33774e-11 2.93615e-09 * 2 -1.161107918292341e+00 -1.161107918277303e+00 1.50380e-11 5.02771e-11 3 1.734739264580034e-01 1.734739264595859e-01 1.58246e-12 7.20951e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.748107256030276e-01 -4.748107256022596e-01 7.67941e-13 1.39387e-11 2 4.892400503540056e-01 4.892400503564870e-01 2.48140e-12 2.91411e-11 3 -1.556166376682222e-02 -1.556166375995550e-02 6.86673e-12 3.84879e-10 * ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.988149069564668e-01 -1.988149069445172e-01 1.19496e-11 2.62035e-09 * 2 -2.548168067637668e-01 -2.548168067139736e-01 4.97932e-11 1.05491e-10 3 3.917099194984051e-01 3.917099195153287e-01 1.69237e-11 9.68255e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.446246332687408e-02 7.446246332720637e-02 3.32290e-13 5.84245e-11 2 3.508405787109570e-01 3.508405787269971e-01 1.60401e-11 2.65375e-11 3 -4.697284935521548e-02 -4.697284935289103e-02 2.32445e-12 6.83182e-10 * ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.092762321275195e-01 4.092762321268524e-01 6.67022e-13 1.98218e-09 * 2 -3.310591836679414e-01 -3.310591836659192e-01 2.02216e-12 3.17889e-09 * 3 2.692703859268474e-01 2.692703859370692e-01 1.02218e-11 1.48531e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.719447004814426e-01 2.719447004876706e-01 6.22796e-12 2.10629e-11 2 3.704788957148902e-01 3.704788957175895e-01 2.69923e-12 6.58512e-11 3 2.532683769885102e-01 2.532683769953692e-01 6.85907e-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 4.652734211758399e-01 5.37670e-12 9.41865e-11 2 1.694287391498671e-01 1.694287391485675e-01 1.29957e-12 3.97408e-11 3 9.025896707383663e-02 9.025896706798887e-02 5.84775e-12 6.24253e-11 ----------------------------------------------------------------------------------------------------- 2 Nd 1 1.684364376393499e+00 1.684364376381016e+00 1.24829e-11 1.72553e-10 2 3.896926629226769e-01 3.896926629038768e-01 1.88001e-11 1.18981e-10 3 -1.532194238765040e+00 -1.532194238760090e+00 4.94960e-12 8.86389e-10 * ----------------------------------------------------------------------------------------------------- 3 Nd 1 4.511505597815414e-01 4.511505597821613e-01 6.19893e-13 8.99420e-11 2 -1.817505877824879e+00 -1.817505877831526e+00 6.64668e-12 5.62337e-11 3 3.869091942989562e-01 3.869091942829463e-01 1.60099e-11 9.96973e-11 ----------------------------------------------------------------------------------------------------- 4 Nd 1 -1.337118199385897e+00 -1.337118199368244e+00 1.76532e-11 6.73148e-11 2 5.624674011399968e-01 5.624674011218690e-01 1.81278e-11 1.03739e-10 3 -6.844272836622606e-02 -6.844272834602338e-02 2.02027e-11 2.90879e-11 ----------------------------------------------------------------------------------------------------- 5 Nd 1 -9.323132909944889e-01 -9.323132909879206e-01 6.56830e-12 6.25719e-11 2 -5.970414282936432e-01 -5.970414282977472e-01 4.10405e-12 4.74176e-13 3 -6.616295132379779e-01 -6.616295132365239e-01 1.45406e-12 6.12698e-11 ----------------------------------------------------------------------------------------------------- 6 Nd 1 8.521357545732696e-01 8.521357545682398e-01 5.02987e-12 5.77565e-11 2 6.058509614917516e-02 6.058509615320299e-02 4.02783e-12 1.94358e-11 3 -1.057424949843884e+00 -1.057424949841309e+00 2.57483e-12 1.17028e-10 ----------------------------------------------------------------------------------------------------- 7 Nd 1 1.476977005947288e+00 1.476977005949906e+00 2.61791e-12 4.51288e-11 2 -1.752052995886964e+00 -1.752052995879968e+00 6.99640e-12 5.34166e-11 3 2.286494851586200e-01 2.286494851538187e-01 4.80135e-12 7.22447e-12 ----------------------------------------------------------------------------------------------------- 8 Nd 1 -2.496082208896123e+00 -2.496082208887223e+00 8.89955e-12 7.20735e-11 2 1.059290686113400e+00 1.059290686128286e+00 1.48859e-11 3.85965e-11 3 -3.021086527238275e-01 -3.021086527155352e-01 8.29231e-12 2.02865e-09 * ----------------------------------------------------------------------------------------------------- 9 Nd 1 -4.176560558950892e-02 -4.176560558951053e-02 1.60982e-15 3.90857e-10 2 1.927145032636870e-01 1.927145032887659e-01 2.50788e-11 1.57376e-10 3 8.834816000347036e-01 8.834816000330884e-01 1.61515e-12 5.96286e-11 ----------------------------------------------------------------------------------------------------- 10 Nd 1 8.114452183141058e-01 8.114452182919737e-01 2.21321e-11 7.40163e-10 2 9.871142862728067e-01 9.871142862286928e-01 4.41139e-11 1.28925e-10 3 -1.541437288915640e+00 -1.541437288913468e+00 2.17160e-12 3.87108e-11 ----------------------------------------------------------------------------------------------------- 11 Nd 1 -2.822525219055436e+00 -2.822525219053605e+00 1.83054e-12 1.55067e-10 2 2.315655747787892e+00 2.315655747813850e+00 2.59588e-11 1.52931e-10 3 -9.166362854197449e-02 -9.166362852357543e-02 1.83991e-11 2.57597e-10 ----------------------------------------------------------------------------------------------------- 12 Nd 1 8.418519311679681e-01 8.418519311671803e-01 7.87814e-13 3.79008e-11 2 -4.779321710551360e-01 -4.779321710626553e-01 7.51937e-12 6.12640e-11 3 9.994726239532424e-01 9.994726239634852e-01 1.02428e-11 3.03586e-11 ----------------------------------------------------------------------------------------------------- 13 Nd 1 -1.087103277730879e+00 -1.087103277759410e+00 2.85303e-11 1.14931e-10 2 -8.620957021916263e-01 -8.620957021830746e-01 8.55171e-12 4.41237e-11 3 -2.119113399194640e+00 -2.119113399221234e+00 2.65938e-11 3.12291e-10 ----------------------------------------------------------------------------------------------------- 14 Nd 1 -6.149111945735064e-01 -6.149111945934228e-01 1.99164e-11 9.72047e-11 2 -3.716595738851196e-01 -3.716595738572300e-01 2.78895e-11 7.97747e-11 3 6.741218718504218e-01 6.741218718625559e-01 1.21341e-11 4.08218e-11 ----------------------------------------------------------------------------------------------------- 15 Nd 1 1.915739925205072e+00 1.915739925251251e+00 4.61795e-11 8.26810e-11 2 -1.345807415000800e-01 -1.345807414797781e-01 2.03020e-11 5.25637e-10 3 5.740644239524949e-01 5.740644239815688e-01 2.90739e-11 1.50908e-10 ----------------------------------------------------------------------------------------------------- 16 Nd 1 -7.587128551627842e-01 -7.587128551403591e-01 2.24251e-11 1.18750e-09 * 2 1.861031435893396e+00 1.861031435891130e+00 2.26619e-12 7.56835e-11 3 1.304092876867728e+00 1.304092876873160e+00 5.43188e-12 5.13634e-11 ----------------------------------------------------------------------------------------------------- 17 Nd 1 -7.289214735993719e-01 -7.289214735970917e-01 2.28018e-12 4.95380e-11 2 -1.129086389100493e+00 -1.129086389086333e+00 1.41602e-11 1.21024e-10 3 -5.599197791228273e-01 -5.599197791281594e-01 5.33207e-12 7.07436e-11 ----------------------------------------------------------------------------------------------------- 18 Nd 1 1.604477837655294e+00 1.604477837659168e+00 3.87379e-12 4.61899e-10 2 -2.434590875685698e+00 -2.434590875708282e+00 2.25846e-11 3.33425e-10 3 1.759130192062711e+00 1.759130192080924e+00 1.82130e-11 6.31417e-11 ----------------------------------------------------------------------------------------------------- 19 Nd 1 8.285513928069713e-01 8.285513927778801e-01 2.90912e-11 1.18878e-10 2 -2.355993881263585e-01 -2.355993881815753e-01 5.52167e-11 6.56855e-11 3 1.063580423625310e-02 1.063580423536398e-02 8.89119e-13 1.57164e-11 ----------------------------------------------------------------------------------------------------- 20 Nd 1 -9.261422694851170e-01 -9.261422694953476e-01 1.02306e-11 1.02882e-10 2 9.553302750126460e-01 9.553302750247161e-01 1.20701e-11 1.57359e-10 3 9.995166345898157e-01 9.995166345890565e-01 7.59171e-13 5.38903e-10 ----------------------------------------------------------------------------------------------------- 21 Nd 1 -1.165968747707466e+00 -1.165968747718108e+00 1.06424e-11 4.48945e-10 2 -1.508383470975298e+00 -1.508383470972044e+00 3.25384e-12 1.93288e-11 3 -3.360759461759242e-01 -3.360759461804879e-01 4.56374e-12 1.79555e-10 ----------------------------------------------------------------------------------------------------- 22 Nd 1 2.996756104259872e+00 2.996756104240058e+00 1.98139e-11 1.69871e-10 2 -2.723443562049485e-01 -2.723443562091156e-01 4.16706e-12 2.06906e-10 3 8.682033166473853e-01 8.682033166480708e-01 6.85563e-13 1.62527e-10 ----------------------------------------------------------------------------------------------------- 23 Nd 1 4.855919088164853e-01 4.855919088260222e-01 9.53687e-12 1.71654e-11 2 -5.218757795199544e-02 -5.218757794152823e-02 1.04672e-11 9.71952e-11 3 -2.265862807977570e-02 -2.265862808312983e-02 3.35413e-12 1.56686e-10 ----------------------------------------------------------------------------------------------------- 24 Nd 1 -7.987083081276417e-01 -7.987083081228147e-01 4.82703e-12 9.24982e-11 2 6.961160690475938e-01 6.961160690450962e-01 2.49767e-12 9.91740e-11 3 1.263272944383025e+00 1.263272944382115e+00 9.10161e-13 1.35404e-09 * ----------------------------------------------------------------------------------------------------- 25 Nd 1 -2.202607792677274e+00 -2.202607792720521e+00 4.32476e-11 3.87692e-10 2 -1.881153605475525e+00 -1.881153605545344e+00 6.98190e-11 1.38670e-09 * 3 -2.261171451626571e+00 -2.261171451636706e+00 1.01354e-11 9.02324e-10 * ----------------------------------------------------------------------------------------------------- 26 Nd 1 3.778401832557851e-01 3.778401832844240e-01 2.86389e-11 3.75980e-10 2 2.978726427350747e+00 2.978726427344890e+00 5.85665e-12 1.18370e-10 3 -2.171488558268795e+00 -2.171488558244822e+00 2.39728e-11 1.00637e-10 ----------------------------------------------------------------------------------------------------- 27 Nd 1 3.265060498798212e-01 3.265060498779791e-01 1.84214e-12 3.79797e-10 2 -3.506735963160708e-01 -3.506735963430901e-01 2.70194e-11 8.68285e-11 3 3.025675772884221e+00 3.025675772888215e+00 3.99414e-12 2.44449e-10 ----------------------------------------------------------------------------------------------------- 28 Nd 1 1.483000987871546e+00 1.483000987874686e+00 3.13993e-12 1.06489e-10 2 2.231529662337940e-01 2.231529662286768e-01 5.11721e-12 1.07048e-10 3 5.952072243254907e-01 5.952072243244447e-01 1.04594e-12 1.06921e-10 ----------------------------------------------------------------------------------------------------- 29 Nd 1 -7.376052203954759e-01 -7.376052204466100e-01 5.11341e-11 2.31092e-10 2 1.422134609206032e+00 1.422134609192521e+00 1.35105e-11 1.19856e-09 * 3 -1.588904086374920e+00 -1.588904086362706e+00 1.22133e-11 3.14474e-10 ----------------------------------------------------------------------------------------------------- 30 Nd 1 1.061395346679247e+00 1.061395346678999e+00 2.48024e-13 1.33660e-09 * 2 3.027130808042156e-01 3.027130808071259e-01 2.91034e-12 6.23577e-11 3 -1.869219263918142e-01 -1.869219263723182e-01 1.94960e-11 6.89703e-11 ----------------------------------------------------------------------------------------------------- 31 Nd 1 1.506100073873943e-01 1.506100073899881e-01 2.59379e-12 2.13725e-11 2 1.966402662063891e-01 1.966402661962459e-01 1.01432e-11 3.63706e-11 3 5.923828858880472e-01 5.923828858780383e-01 1.00089e-11 2.66011e-10 ----------------------------------------------------------------------------------------------------- 32 Nd 1 -1.163182347784654e+00 -1.163182347783983e+00 6.70575e-13 4.60876e-10 2 -4.959065020804773e-01 -4.959065020943600e-01 1.38827e-11 8.80491e-11 3 2.460789574228828e-01 2.460789574362963e-01 1.34135e-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 -2.480818911011191e-02 1.12457e-12 7.31891e-11 2 -7.580322477629185e-02 -7.580322477101582e-02 5.27603e-12 2.89558e-11 3 -1.332421954700799e-01 -1.332421954852685e-01 1.51886e-11 2.84072e-11 ----------------------------------------------------------------------------------------------------- 2 Nd 1 -7.372241190465130e-01 -7.372241190385806e-01 7.93232e-12 1.46629e-11 2 2.676036766245664e-01 2.676036766367773e-01 1.22109e-11 6.73539e-11 3 -5.051303122078949e-01 -5.051303122038335e-01 4.06142e-12 1.88851e-11 ----------------------------------------------------------------------------------------------------- 3 Nd 1 -1.889614340156073e-01 -1.889614340393582e-01 2.37508e-11 1.07610e-10 2 -8.335722955766596e-01 -8.335722955967741e-01 2.01146e-11 2.13898e-09 * 3 1.446433209472704e-01 1.446433209205058e-01 2.67646e-11 2.97591e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -2.035373270474722e-01 -2.035373270509707e-01 3.49848e-12 9.80495e-10 * 2 6.020147585617355e-01 6.020147585682691e-01 6.53366e-12 3.81883e-09 * 3 -2.708911855915613e-01 -2.708911855896003e-01 1.96099e-12 7.02204e-10 ----------------------------------------------------------------------------------------------------- 5 Nd 1 -4.028556447220468e-01 -4.028556447399476e-01 1.79008e-11 2.03593e-10 2 -5.020739291412400e-01 -5.020739291460189e-01 4.77884e-12 6.75551e-11 3 -6.637491914264760e-01 -6.637491914233606e-01 3.11540e-12 3.01885e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.034867153281766e-01 2.034867153258033e-01 2.37335e-12 3.08056e-11 2 4.520525030050588e-01 4.520525030139570e-01 8.89816e-12 1.61777e-10 3 -5.071676526886372e-01 -5.071676526874942e-01 1.14297e-12 1.01954e-10 ----------------------------------------------------------------------------------------------------- 7 Nd 1 4.760595922357332e-01 4.760595922289277e-01 6.80550e-12 1.70255e-10 2 -8.765157985021113e-01 -8.765157984922031e-01 9.90819e-12 5.09038e-11 3 7.557330340748430e-01 7.557330340742561e-01 5.86975e-13 3.30917e-10 ----------------------------------------------------------------------------------------------------- 8 Nd 1 -7.328664435705815e-01 -7.328664435766066e-01 6.02507e-12 3.41455e-10 2 -6.891183696833498e-01 -6.891183696671783e-01 1.61715e-11 1.21288e-10 3 2.473294467332948e-01 2.473294467485413e-01 1.52465e-11 3.24409e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 8.463715804930076e-02 8.463715805848376e-02 9.18300e-12 2.94298e-11 2 -2.435841122425114e-01 -2.435841122461330e-01 3.62158e-12 2.64134e-11 3 9.267369302630155e-02 9.267369303054662e-02 4.24508e-12 2.59523e-11 ----------------------------------------------------------------------------------------------------- 10 Nd 1 -4.906005252947261e-01 -4.906005252991288e-01 4.40264e-12 5.30057e-11 2 5.543912993265919e-01 5.543912993665612e-01 3.99693e-11 9.34893e-11 3 -9.695734868717472e-01 -9.695734868731585e-01 1.41132e-12 3.95310e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.996522529500579e-01 -4.996522529794003e-01 2.93424e-11 6.33112e-11 2 -2.085563783781091e-01 -2.085563783971427e-01 1.90336e-11 9.98096e-11 3 2.513702208814720e-01 2.513702208831548e-01 1.68282e-12 5.86870e-10 ----------------------------------------------------------------------------------------------------- 12 Nd 1 -3.060912829072940e-01 -3.060912828891009e-01 1.81931e-11 3.02208e-10 2 1.388109120767963e-01 1.388109120655436e-01 1.12527e-11 1.34049e-10 3 3.084285706313407e-01 3.084285706413502e-01 1.00094e-11 2.99161e-11 ----------------------------------------------------------------------------------------------------- 13 Nd 1 6.052503378771213e-01 6.052503378802824e-01 3.16103e-12 5.59697e-11 2 -3.686773857622193e-01 -3.686773857966095e-01 3.43902e-11 1.14100e-10 3 -7.467588057286334e-01 -7.467588057294328e-01 7.99361e-13 5.21143e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 2.248896583489939e-01 2.248896583404195e-01 8.57445e-12 3.08723e-11 2 -4.059135310441260e-03 -4.059135315183742e-03 4.74248e-12 3.40664e-11 3 -8.096473076561153e-02 -8.096473076421495e-02 1.39658e-12 5.12934e-10 ----------------------------------------------------------------------------------------------------- 15 Nd 1 1.661364712642296e+00 1.661364712644789e+00 2.49356e-12 4.63207e-12 2 1.198340373632705e+00 1.198340373631931e+00 7.73825e-13 2.54169e-10 3 -8.418507896953932e-01 -8.418507897099120e-01 1.45188e-11 1.61487e-10 ----------------------------------------------------------------------------------------------------- 16 Nd 1 -9.718191184285749e-02 -9.718191183477586e-02 8.08163e-12 3.77684e-11 2 8.466070597510991e-01 8.466070597546991e-01 3.60001e-12 1.59096e-08 * 3 8.156164253641108e-01 8.156164253697716e-01 5.66081e-12 1.00752e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -1.883376070128912e-01 -1.883376070088139e-01 4.07727e-12 3.02076e-11 2 -2.762335069067168e-01 -2.762335069073588e-01 6.41986e-13 4.27620e-11 3 2.771359092311284e-01 2.771359092069988e-01 2.41296e-11 1.92287e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -6.671080776998234e-02 -6.671080779813729e-02 2.81550e-11 1.31466e-10 2 3.402379755656312e-01 3.402379755647688e-01 8.62421e-13 1.19057e-10 3 7.976210199469836e-01 7.976210199404944e-01 6.48925e-12 6.00114e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -4.519315896968310e-01 -4.519315897001112e-01 3.28015e-12 1.08266e-09 * 2 1.950855136386141e-02 1.950855136042915e-02 3.43225e-12 8.22303e-11 3 1.839304261409502e-01 1.839304261298255e-01 1.11247e-11 3.94995e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.131829587534726e-01 1.131829587553222e-01 1.84960e-12 2.20588e-10 2 5.356649169893320e-02 5.356649170487520e-02 5.94200e-12 5.01071e-11 3 -5.496590234441587e-02 -5.496590236395799e-02 1.95421e-11 2.07779e-10 ----------------------------------------------------------------------------------------------------- 21 Nd 1 -4.156449865752184e-01 -4.156449865723965e-01 2.82191e-12 7.23442e-10 2 -1.073543873934725e+00 -1.073543873929098e+00 5.62683e-12 1.75094e-10 3 -8.474842930652794e-01 -8.474842930631361e-01 2.14329e-12 8.01816e-11 ----------------------------------------------------------------------------------------------------- 22 Nd 1 1.541902954028985e+00 1.541902954011604e+00 1.73817e-11 9.14231e-11 2 2.735861221118340e-01 2.735861220995605e-01 1.22735e-11 2.44093e-10 3 1.147652673091868e+00 1.147652673007180e+00 8.46883e-11 1.51156e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 9.105401707058464e-02 9.105401707045263e-02 1.32006e-13 6.62412e-11 2 -1.230406831847981e-01 -1.230406831768127e-01 7.98536e-12 3.28827e-11 3 8.989388729603809e-02 8.989388729952152e-02 3.48344e-12 1.81529e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -8.645356091266530e-02 -8.645356089558760e-02 1.70777e-11 9.25513e-11 2 2.716743798567612e-01 2.716743798692185e-01 1.24573e-11 2.24215e-10 3 4.759109287294819e-02 4.759109289662899e-02 2.36808e-11 1.00903e-10 ----------------------------------------------------------------------------------------------------- 25 Nd 1 5.701317771780687e-01 5.701317771859050e-01 7.83629e-12 2.36270e-10 2 -1.718479001867471e-01 -1.718479002450992e-01 5.83522e-11 5.20541e-10 3 -6.741937238678584e-02 -6.741937239512127e-02 8.33543e-12 1.91325e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -5.363249415996645e-01 -5.363249416062250e-01 6.56053e-12 1.56206e-10 2 -2.995503299337511e-01 -2.995503299469403e-01 1.31892e-11 1.25897e-10 3 4.112833510495543e-01 4.112833510761406e-01 2.65863e-11 6.72989e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -1.165458901876954e-01 -1.165458901926858e-01 4.99038e-12 1.89803e-10 2 7.983872902284009e-02 7.983872901836067e-02 4.47942e-12 6.17312e-10 3 -4.060717211130334e-01 -4.060717211219356e-01 8.90216e-12 2.61964e-10 ----------------------------------------------------------------------------------------------------- 28 Nd 1 1.028909929517961e-01 1.028909929614136e-01 9.61752e-12 2.61451e-10 2 -2.131699331641607e-01 -2.131699331689788e-01 4.81803e-12 4.68943e-10 3 -2.969501096570788e-01 -2.969501096604089e-01 3.33006e-12 2.60909e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -5.128223488546417e-01 -5.128223488519084e-01 2.73337e-12 2.49034e-11 2 6.775293768544278e-01 6.775293768564516e-01 2.02383e-12 3.79392e-11 3 6.618102399117480e-01 6.618102399191912e-01 7.44316e-12 4.15882e-11 ----------------------------------------------------------------------------------------------------- 30 Nd 1 6.019256898129365e-01 6.019256898219726e-01 9.03611e-12 4.14807e-10 2 4.765164777003861e-01 4.765164777004401e-01 5.40124e-14 2.49264e-11 3 -7.491119569247684e-01 -7.491119569210797e-01 3.68872e-12 5.81518e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 2.721582182596146e-01 2.721582182599699e-01 3.55327e-13 1.44526e-11 2 -4.925235073070305e-01 -4.925235072934716e-01 1.35589e-11 3.81325e-10 3 3.973591887697786e-01 3.973591887820536e-01 1.22750e-11 2.02450e-11 ----------------------------------------------------------------------------------------------------- 32 Nd 1 -4.903839194213465e-01 -4.903839194425798e-01 2.12333e-11 3.98423e-10 2 1.995916768376342e-01 1.995916768502905e-01 1.26563e-11 3.95902e-10 3 5.112592059677641e-01 5.112592059656415e-01 2.12264e-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.