!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_000 Supported species : Mo Se 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 = Mo | a0 = 3.8827133178710938 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -8.783696480758166e-01 -8.783696480789158e-01 3.09919e-12 4.59316e-11 2 -5.801559465340005e-02 -5.801559465292302e-02 4.77035e-13 1.47677e-11 3 -2.535130033851594e+00 -2.535130033851344e+00 2.50022e-13 1.38733e-10 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -6.695379309072994e-01 -6.695379309097232e-01 2.42384e-12 1.66307e-11 2 1.328314231200330e+00 1.328314231196293e+00 4.03699e-12 6.91827e-11 3 4.407880132980402e-01 4.407880132968822e-01 1.15807e-12 1.25672e-11 ----------------------------------------------------------------------------------------------------- 3 Mo 1 4.201950582758172e+00 4.201950582778588e+00 2.04166e-11 8.30918e-11 2 -1.410748122661456e+00 -1.410748122658489e+00 2.96652e-12 9.81566e-11 3 1.518230736574261e+00 1.518230736585061e+00 1.08000e-11 5.83855e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -8.356694214763761e-01 -8.356694214808454e-01 4.46931e-12 2.59021e-11 2 2.783054836593104e+00 2.783054836564820e+00 2.82832e-11 7.96425e-11 3 1.225059956136812e+00 1.225059956111795e+00 2.50169e-11 5.46239e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 5.636068271638637e-01 5.636068271605914e-01 3.27227e-12 4.58810e-11 2 3.035519339519228e-01 3.035519339537842e-01 1.86140e-12 1.85341e-10 3 1.225350716448243e+00 1.225350716441743e+00 6.50013e-12 3.32474e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.587363762453937e+00 -1.587363762468571e+00 1.46336e-11 2.86979e-11 2 6.692953133687413e-01 6.692953133703028e-01 1.56153e-12 8.00049e-12 3 1.160063375044680e+00 1.160063375056840e+00 1.21594e-11 3.56168e-11 ----------------------------------------------------------------------------------------------------- 7 Mo 1 1.999594758184013e+00 1.999594758183569e+00 4.44089e-13 3.66260e-11 2 -5.129988552896226e+00 -5.129988552914593e+00 1.83675e-11 1.04555e-10 3 -6.891424521522457e+00 -6.891424521518061e+00 4.39648e-12 9.51088e-11 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -5.484844251184879e+00 -5.484844251243205e+00 5.83258e-11 2.09162e-10 2 -2.092345038728062e+00 -2.092345038698820e+00 2.92419e-11 1.78034e-10 3 -1.166690802722395e+00 -1.166690802701710e+00 2.06841e-11 1.02310e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -2.697978824109438e+00 -2.697978824095762e+00 1.36762e-11 1.46672e-10 2 -2.316179514662012e+00 -2.316179514646016e+00 1.59956e-11 7.67812e-11 3 -3.922744103749552e+00 -3.922744103744321e+00 5.23093e-12 2.75544e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -1.348935080865104e+00 -1.348935080866737e+00 1.63292e-12 9.25948e-11 2 2.367655454913612e+00 2.367655454912381e+00 1.23146e-12 1.04473e-10 3 -2.393386197121886e+00 -2.393386197107740e+00 1.41456e-11 1.27547e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 9.973039102511244e-01 9.973039102513422e-01 2.17826e-13 5.80636e-12 2 -4.167379614327844e+00 -4.167379614322907e+00 4.93738e-12 1.10242e-10 3 6.637753610453695e+00 6.637753610426985e+00 2.67102e-11 2.60867e-11 ----------------------------------------------------------------------------------------------------- 12 Mo 1 2.870503650718126e-01 2.870503650727597e-01 9.47131e-13 6.98350e-11 2 1.602083534775219e+00 1.602083534771013e+00 4.20664e-12 1.85789e-11 3 1.111158688393810e+00 1.111158688391943e+00 1.86673e-12 2.00704e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -1.122277449455114e+00 -1.122277449467024e+00 1.19098e-11 3.92359e-11 2 -2.994754323938230e+00 -2.994754323914893e+00 2.33373e-11 1.14256e-10 3 -7.272680147429173e+00 -7.272680147401648e+00 2.75255e-11 7.62341e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -3.687381177671881e-01 -3.687381177742691e-01 7.08106e-12 2.42086e-11 2 2.861880909494810e-01 2.861880909504118e-01 9.30755e-13 2.74969e-11 3 8.986398695137787e-01 8.986398695080787e-01 5.70000e-12 1.31279e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 6.455388192166114e+00 6.455388192124709e+00 4.14051e-11 1.95539e-10 2 -1.470488328974167e+00 -1.470488328973264e+00 9.03722e-13 2.06701e-10 3 1.088112389365857e+00 1.088112389354738e+00 1.11191e-11 9.64213e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 1.171364412210882e+00 1.171364412208225e+00 2.65610e-12 1.52282e-10 2 4.318723799379947e+00 4.318723799420873e+00 4.09264e-11 1.57380e-10 3 2.926992425084499e+00 2.926992425085972e+00 1.47304e-12 4.00348e-10 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -1.500771910012286e+00 -1.500771910032192e+00 1.99052e-11 6.78804e-11 2 -8.709284909227615e-01 -8.709284909134323e-01 9.32920e-12 2.44850e-11 3 -2.060993284527727e+00 -2.060993284510920e+00 1.68066e-11 4.50853e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 1.686608186589100e+00 1.686608186608794e+00 1.96942e-11 8.85763e-11 2 5.084493065994852e+00 5.084493065991477e+00 3.37419e-12 5.20938e-10 * 3 -2.672850664745244e+00 -2.672850664746588e+00 1.34381e-12 3.94285e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 1.370070490222365e+00 1.370070490234381e+00 1.20159e-11 4.37163e-10 2 -2.154659705548469e+00 -2.154659705525886e+00 2.25824e-11 1.79146e-10 3 2.501274417716957e+00 2.501274417765881e+00 4.89231e-11 2.30295e-07 * ----------------------------------------------------------------------------------------------------- 20 Mo 1 1.147050918228478e+00 1.147050918246159e+00 1.76807e-11 9.68523e-11 2 2.471229475270918e+00 2.471229475265691e+00 5.22649e-12 3.92699e-11 3 -8.178732170196447e-03 -8.178732167664413e-03 2.53203e-12 6.21725e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -4.432257037268028e+00 -4.432257037274757e+00 6.72884e-12 8.23857e-11 2 -1.487222657720845e+00 -1.487222657729639e+00 8.79474e-12 3.59224e-11 3 2.917041498484888e+00 2.917041498498865e+00 1.39773e-11 1.45312e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 2.801008033069815e+00 2.801008033071717e+00 1.90203e-12 5.37126e-12 2 6.490512992414349e+00 6.490512992409730e+00 4.61853e-12 4.79696e-11 3 4.974470827257909e+00 4.974470827268463e+00 1.05533e-11 1.09742e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.407365433621205e+00 -1.407365433606472e+00 1.47327e-11 8.46057e-12 2 1.310482078210438e+00 1.310482078211713e+00 1.27498e-12 1.56036e-10 3 -8.410745756313939e-01 -8.410745756328641e-01 1.47027e-12 1.14137e-10 ----------------------------------------------------------------------------------------------------- 24 Mo 1 1.200886653952759e+00 1.200886653953528e+00 7.68940e-13 2.45852e-11 2 7.334600472563436e-01 7.334600472602176e-01 3.87401e-12 4.17453e-11 3 -6.479258475485322e-01 -6.479258475509305e-01 2.39830e-12 6.94822e-12 ----------------------------------------------------------------------------------------------------- 25 Mo 1 8.184103866384808e-01 8.184103866306256e-01 7.85516e-12 4.89532e-11 2 -1.369871616696571e+00 -1.369871616701715e+00 5.14344e-12 8.44598e-11 3 1.054118288244298e+00 1.054118288256054e+00 1.17562e-11 5.09040e-10 * ----------------------------------------------------------------------------------------------------- 26 Mo 1 -1.369136762793169e+00 -1.369136762779087e+00 1.40816e-11 1.74472e-10 2 1.632241515737333e+00 1.632241515733755e+00 3.57825e-12 1.17321e-10 3 -3.278226608057569e+00 -3.278226608051454e+00 6.11511e-12 2.10942e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.787547012309557e+00 2.787547012304844e+00 4.71267e-12 3.50248e-10 2 -7.897667244279398e+00 -7.897667244280038e+00 6.40377e-13 2.80650e-10 3 1.133257485257921e+00 1.133257485258761e+00 8.40439e-13 1.27459e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -3.752828494092566e+00 -3.752828494108022e+00 1.54556e-11 5.04659e-11 2 3.303360393001226e+00 3.303360393003125e+00 1.89893e-12 1.43516e-11 3 -9.314612527644980e-01 -9.314612527648866e-01 3.88578e-13 3.33900e-12 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -5.086764702552318e+00 -5.086764702555973e+00 3.65485e-12 5.59117e-11 2 -2.949362748753106e+00 -2.949362748759771e+00 6.66489e-12 6.62830e-11 3 -7.406538967339353e-01 -7.406538967264764e-01 7.45892e-12 1.87280e-10 ----------------------------------------------------------------------------------------------------- 30 Mo 1 1.068226531397289e+00 1.068226531402938e+00 5.64992e-12 4.93101e-11 2 2.571299634503243e+00 2.571299634504901e+00 1.65779e-12 1.41902e-10 3 5.756738691935233e-01 5.756738691971691e-01 3.64586e-12 5.59285e-11 ----------------------------------------------------------------------------------------------------- 31 Mo 1 2.636416639983108e+00 2.636416640005626e+00 2.25175e-11 4.03380e-11 2 -2.515496732740741e+00 -2.515496732729691e+00 1.10503e-11 3.18905e-11 3 2.480232622059959e+00 2.480232622068186e+00 8.22720e-12 1.52487e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 1.350354926437802e+00 1.350354926439185e+00 1.38289e-12 3.86173e-11 2 1.629161889982221e+00 1.629161889991355e+00 9.13403e-12 8.02248e-09 * 3 1.495201880047017e+00 1.495201880065341e+00 1.83247e-11 2.60645e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 3.09588e-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. MONOATOMIC STRUCTURE -- Species = Se | a0 = 4.010436058044434 | (Configuration in file "config-Se.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 2.184615323678659e+00 2.184615323678027e+00 6.31939e-13 5.59464e-12 2 1.275870922961680e+00 1.275870922964879e+00 3.19811e-12 1.73577e-11 3 1.984991110486363e+00 1.984991110489249e+00 2.88547e-12 4.94491e-11 ----------------------------------------------------------------------------------------------------- 2 Se 1 -1.709998586016119e+00 -1.709998586016507e+00 3.88134e-13 1.52445e-11 2 5.622073731860339e-01 5.622073731869202e-01 8.86291e-13 2.28684e-12 3 8.881932903525195e-01 8.881932903488867e-01 3.63276e-12 1.22725e-11 ----------------------------------------------------------------------------------------------------- 3 Se 1 -1.156308327850695e+00 -1.156308327849885e+00 8.10241e-13 7.85512e-11 2 1.328514128877729e+00 1.328514128877303e+00 4.26548e-13 4.66671e-11 3 -9.441769958566993e-01 -9.441769958560114e-01 6.87894e-13 1.57371e-11 ----------------------------------------------------------------------------------------------------- 4 Se 1 1.263617416056885e+00 1.263617416054420e+00 2.46514e-12 5.19587e-11 2 2.955694767846587e+00 2.955694767846300e+00 2.87326e-13 5.01910e-12 3 -3.209258488287197e+00 -3.209258488287290e+00 9.37028e-14 1.39981e-11 ----------------------------------------------------------------------------------------------------- 5 Se 1 7.670243727793171e-01 7.670243727745991e-01 4.71800e-12 2.16014e-11 2 -1.635360734851512e-01 -1.635360734743740e-01 1.07772e-11 5.15071e-11 3 7.978656404492376e-01 7.978656404531774e-01 3.93985e-12 6.50704e-11 ----------------------------------------------------------------------------------------------------- 6 Se 1 -1.890776229461865e+00 -1.890776229458002e+00 3.86224e-12 4.20279e-11 2 -2.899971902243390e-01 -2.899971902250061e-01 6.67189e-13 1.30299e-11 3 2.566493771915439e+00 2.566493771917774e+00 2.33502e-12 1.93650e-11 ----------------------------------------------------------------------------------------------------- 7 Se 1 -1.979051731343207e+00 -1.979051731337074e+00 6.13243e-12 1.12382e-10 2 2.539701684454384e+00 2.539701684454111e+00 2.73559e-13 2.05560e-11 3 -5.647270904942810e-01 -5.647270904916800e-01 2.60103e-12 1.42590e-11 ----------------------------------------------------------------------------------------------------- 8 Se 1 5.131488684930957e-01 5.131488684924289e-01 6.66800e-13 3.81296e-11 2 -2.621770694638456e+00 -2.621770694643393e+00 4.93694e-12 2.67493e-11 3 2.434511391225579e+00 2.434511391226594e+00 1.01474e-12 3.36717e-11 ----------------------------------------------------------------------------------------------------- 9 Se 1 -6.824781249587146e-01 -6.824781249396614e-01 1.90532e-11 2.90312e-11 2 3.516220659159481e-01 3.516220659116017e-01 4.34647e-12 1.53581e-10 3 6.438895835291095e-01 6.438895835163737e-01 1.27358e-11 6.47428e-11 ----------------------------------------------------------------------------------------------------- 10 Se 1 -1.437213293882596e+00 -1.437213293889599e+00 7.00240e-12 3.04416e-11 2 -2.601948701242828e+00 -2.601948701243029e+00 2.00284e-13 1.73741e-11 3 9.880409184412500e-01 9.880409184367226e-01 4.52738e-12 5.07120e-11 ----------------------------------------------------------------------------------------------------- 11 Se 1 1.432878675982873e+00 1.432878675984093e+00 1.21947e-12 3.20495e-11 2 1.403810256169596e+00 1.403810256180117e+00 1.05211e-11 1.51019e-11 3 2.751304651707100e+00 2.751304651712151e+00 5.05063e-12 2.08651e-11 ----------------------------------------------------------------------------------------------------- 12 Se 1 1.674863410536797e+00 1.674863410523104e+00 1.36928e-11 2.45133e-11 2 -1.849660647222339e+00 -1.849660647223796e+00 1.45661e-12 1.10214e-10 3 -1.677550524952653e+00 -1.677550524949120e+00 3.53362e-12 7.94831e-12 ----------------------------------------------------------------------------------------------------- 13 Se 1 1.814136691015704e+00 1.814136691017805e+00 2.10143e-12 5.35900e-11 2 3.110300119365083e+00 3.110300119364598e+00 4.84945e-13 1.79707e-10 3 -9.904255395976342e-01 -9.904255396083043e-01 1.06700e-11 1.73246e-10 ----------------------------------------------------------------------------------------------------- 14 Se 1 -4.928982523056605e-01 -4.928982523107481e-01 5.08754e-12 3.03650e-11 2 -2.087107922096936e+00 -2.087107922099050e+00 2.11386e-12 8.12004e-11 3 2.161590465908040e+00 2.161590465905904e+00 2.13518e-12 6.50902e-12 ----------------------------------------------------------------------------------------------------- 15 Se 1 -2.098734044945577e+00 -2.098734044946689e+00 1.11200e-12 1.51390e-11 2 6.397593665927755e-01 6.397593665948400e-01 2.06446e-12 1.82644e-11 3 -2.819232759763375e-01 -2.819232759687433e-01 7.59426e-12 2.32207e-11 ----------------------------------------------------------------------------------------------------- 16 Se 1 1.329184925059735e+00 1.329184925087900e+00 2.81650e-11 2.66511e-10 * 2 -1.683697249855150e+00 -1.683697249855249e+00 9.92539e-14 1.17829e-10 3 -2.017323073250623e+00 -2.017323073226345e+00 2.42784e-11 1.94815e-10 ----------------------------------------------------------------------------------------------------- 17 Se 1 2.018468755999555e+00 2.018468756007312e+00 7.75646e-12 2.94373e-11 2 -1.928931215008693e+00 -1.928931215006336e+00 2.35656e-12 2.99549e-11 3 2.901540326072221e+00 2.901540326077744e+00 5.52314e-12 8.59854e-11 ----------------------------------------------------------------------------------------------------- 18 Se 1 2.028040943492344e+00 2.028040943482278e+00 1.00657e-11 1.97655e-11 2 -1.148271485284840e+00 -1.148271485282573e+00 2.26663e-12 1.29047e-10 3 -8.400702734145792e-01 -8.400702734213674e-01 6.78824e-12 5.19099e-11 ----------------------------------------------------------------------------------------------------- 19 Se 1 -4.591594768243181e-01 -4.591594768254067e-01 1.08863e-12 3.17246e-11 2 2.713533032167531e+00 2.713533032167695e+00 1.64313e-13 8.68687e-11 3 -3.060458384645028e+00 -3.060458384644061e+00 9.67226e-13 4.03260e-11 ----------------------------------------------------------------------------------------------------- 20 Se 1 2.164922309358168e+00 2.164922309357318e+00 8.50431e-13 2.95985e-11 2 3.481119476321358e-01 3.481119476332082e-01 1.07242e-12 2.57874e-11 3 -1.386955530228115e+00 -1.386955530231241e+00 3.12594e-12 1.69142e-11 ----------------------------------------------------------------------------------------------------- 21 Se 1 7.950026216283629e-01 7.950026216335960e-01 5.23315e-12 4.24886e-11 2 1.034589099929535e+00 1.034589099918195e+00 1.13398e-11 3.89948e-11 3 2.280513517664142e+00 2.280513517662818e+00 1.32472e-12 1.13328e-10 ----------------------------------------------------------------------------------------------------- 22 Se 1 -9.021731790256515e-01 -9.021731790273529e-01 1.70142e-12 5.23381e-12 2 -2.301294079658656e+00 -2.301294079679560e+00 2.09042e-11 1.14375e-11 3 -9.288284797886871e-01 -9.288284797889854e-01 2.98317e-13 1.35637e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 -1.727092656619379e+00 -1.727092656614603e+00 4.77551e-12 2.37359e-11 2 1.498753878067762e+00 1.498753878074237e+00 6.47504e-12 4.42215e-11 3 -1.569323944743203e+00 -1.569323944740074e+00 3.12927e-12 2.26501e-11 ----------------------------------------------------------------------------------------------------- 24 Se 1 -4.464533950413007e-01 -4.464533950425489e-01 1.24817e-12 1.09541e-11 2 -1.175931185229020e+00 -1.175931185237965e+00 8.94596e-12 3.24303e-10 * 3 -4.672039258775891e-01 -4.672039258835906e-01 6.00142e-12 3.14955e-11 ----------------------------------------------------------------------------------------------------- 25 Se 1 6.828234542092151e-01 6.828234542095803e-01 3.65263e-13 4.99091e-11 2 5.840552749720563e-01 5.840552749718092e-01 2.47136e-13 3.38700e-11 3 4.807242690673084e-02 4.807242690968065e-02 2.94981e-12 5.03094e-11 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.926023328757909e+00 -1.926023328745378e+00 1.25318e-11 7.90583e-11 2 -1.241177487499360e+00 -1.241177487500864e+00 1.50435e-12 1.86334e-10 3 1.913903338810798e+00 1.913903338786858e+00 2.39397e-11 5.00175e-11 ----------------------------------------------------------------------------------------------------- 27 Se 1 -1.592284953424006e+00 -1.592284953410340e+00 1.36657e-11 2.41435e-10 * 2 7.989615723054492e-01 7.989615723056649e-01 2.15716e-13 5.81688e-11 3 -7.907752866211541e-01 -7.907752866222137e-01 1.05960e-12 5.89204e-11 ----------------------------------------------------------------------------------------------------- 28 Se 1 1.938319398116317e+00 1.938319398115728e+00 5.88862e-13 1.94893e-11 2 -1.695040868120633e+00 -1.695040868122082e+00 1.44906e-12 2.90634e-11 3 -3.100296231966447e-01 -3.100296232032141e-01 6.56936e-12 1.60897e-10 ----------------------------------------------------------------------------------------------------- 29 Se 1 -9.799191703320249e-01 -9.799191703259420e-01 6.08291e-12 6.40079e-11 2 2.174661942420382e+00 2.174661942405981e+00 1.44014e-11 4.84479e-11 3 -1.033303695112985e+00 -1.033303695110236e+00 2.74958e-12 7.82574e-11 ----------------------------------------------------------------------------------------------------- 30 Se 1 -1.180325971338325e+00 -1.180325971339566e+00 1.24123e-12 5.17724e-11 2 -1.324610830669234e+00 -1.324610830685481e+00 1.62466e-11 1.67549e-10 3 1.209696872187253e-02 1.209696873135696e-02 9.48443e-12 2.68295e-09 * ----------------------------------------------------------------------------------------------------- 31 Se 1 -5.014373284437963e-01 -5.014373284455114e-01 1.71507e-12 1.14398e-10 2 1.541440876299500e+00 1.541440876303211e+00 3.71148e-12 1.46878e-11 3 -1.009022235407689e+00 -1.009022235412536e+00 4.84701e-12 1.16707e-11 ----------------------------------------------------------------------------------------------------- 32 Se 1 5.552808841641124e-01 5.552808841657314e-01 1.61904e-12 5.67439e-11 2 -2.748612678928541e+00 -2.748612678924359e+00 4.18110e-12 3.41207e-11 3 -1.291651034739292e+00 -1.291651034741615e+00 2.32325e-12 3.27625e-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 = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 6.59010e-11 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 = Mo Se | a0 = 4.046024172763737 | (Configuration in file "config-MoSe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -3.159644326736541e+00 -3.159644326738676e+00 2.13474e-12 3.86398e-11 2 -6.105241086414780e+00 -6.105241086413876e+00 9.04166e-13 5.84892e-11 3 -8.142091533261802e-01 -8.142091533256407e-01 5.39457e-13 1.31465e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 9.274974468612537e-01 9.274974468638645e-01 2.61080e-12 5.65686e-11 2 -1.307043269775726e+00 -1.307043269778019e+00 2.29261e-12 1.01328e-09 * 3 1.235665480985174e+00 1.235665480985599e+00 4.24549e-13 6.92539e-11 ----------------------------------------------------------------------------------------------------- 3 Se 1 -4.319557131992620e+00 -4.319557131994202e+00 1.58185e-12 1.11098e-10 2 -2.408559198038164e+00 -2.408559198035474e+00 2.69029e-12 4.87197e-11 3 -1.967113473711822e+00 -1.967113473713925e+00 2.10298e-12 3.12901e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 6.862299632145511e-01 6.862299632043457e-01 1.02054e-11 1.00115e-10 2 4.659863045672479e+00 4.659863045668788e+00 3.69038e-12 1.45066e-11 3 3.712979382467080e+00 3.712979382470199e+00 3.11928e-12 4.50173e-12 ----------------------------------------------------------------------------------------------------- 5 Se 1 4.331737698175129e+00 4.331737698168613e+00 6.51568e-12 7.45715e-11 2 -1.531577881500444e+00 -1.531577881504937e+00 4.49329e-12 1.48192e-10 3 -3.440417458919314e-01 -3.440417458906870e-01 1.24439e-12 1.80198e-11 ----------------------------------------------------------------------------------------------------- 6 Se 1 -1.561619701972963e+00 -1.561619701971708e+00 1.25566e-12 4.76741e-11 2 2.302295435942939e-01 2.302295435906725e-01 3.62141e-12 5.86726e-11 3 -1.476415511210245e+00 -1.476415511214654e+00 4.40892e-12 3.80105e-11 ----------------------------------------------------------------------------------------------------- 7 Se 1 -6.739871347759036e-01 -6.739871347777453e-01 1.84175e-12 1.81849e-11 2 -1.385674879659989e+00 -1.385674879665686e+00 5.69766e-12 1.94484e-11 3 2.750041116093644e+00 2.750041116104954e+00 1.13101e-11 3.92917e-11 ----------------------------------------------------------------------------------------------------- 8 Se 1 1.109749876601481e+00 1.109749876607303e+00 5.82157e-12 3.15838e-11 2 2.991031903515144e+00 2.991031903510675e+00 4.46887e-12 2.66449e-11 3 -5.477948583876877e-01 -5.477948583862924e-01 1.39533e-12 8.51961e-11 ----------------------------------------------------------------------------------------------------- 9 Se 1 1.373814534449025e+00 1.373814534447664e+00 1.36136e-12 3.28386e-11 2 8.731222474735048e-01 8.731222474816365e-01 8.13172e-12 8.77276e-12 3 1.641934796578257e+00 1.641934796575049e+00 3.20810e-12 7.10720e-12 ----------------------------------------------------------------------------------------------------- 10 Se 1 -4.669866930775889e-01 -4.669866930652979e-01 1.22909e-11 1.50732e-10 2 -8.394635587136019e-01 -8.394635587199154e-01 6.31351e-12 4.30125e-11 3 1.187899405057318e+00 1.187899405055365e+00 1.95310e-12 3.35381e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -2.035643861777569e+00 -2.035643860884273e+00 8.93297e-10 5.41811e-09 * 2 -6.762589732846747e-01 -6.762589764269132e-01 3.14224e-09 5.09297e-09 * 3 9.426516960346810e-01 9.426516978039858e-01 1.76930e-09 3.25821e-09 * ----------------------------------------------------------------------------------------------------- 12 Se 1 9.524851164388360e-01 9.524851164414899e-01 2.65388e-12 2.66852e-11 2 -1.824700971699958e+00 -1.824700971701662e+00 1.70397e-12 3.32108e-11 3 3.979305377509206e-01 3.979305377574322e-01 6.51162e-12 2.15623e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 1.069708588289851e+00 1.069708588291026e+00 1.17506e-12 6.56457e-11 2 1.592172085683780e+00 1.592172085689999e+00 6.21947e-12 1.94391e-10 3 1.226766279397200e+00 1.226766279393063e+00 4.13691e-12 4.39666e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 3.040874629553052e+00 3.040874629555923e+00 2.87104e-12 2.59928e-10 2 4.263170285145213e+00 4.263170285164957e+00 1.97442e-11 1.45651e-10 3 -3.023470159731807e+00 -3.023470159730439e+00 1.36868e-12 7.99405e-12 ----------------------------------------------------------------------------------------------------- 15 Se 1 4.663020510508470e+00 4.663020510496034e+00 1.24354e-11 7.21689e-11 2 -5.839377034551470e+00 -5.839377034555691e+00 4.22062e-12 6.23093e-11 3 7.536213732755369e-01 7.536213732735649e-01 1.97198e-12 3.55320e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -8.668395128848198e+00 -8.668395128872964e+00 2.47660e-11 4.65835e-10 * 2 5.276511640464180e+00 5.276511640468602e+00 4.42224e-12 4.31601e-11 3 -2.400985782365118e+00 -2.400985782386958e+00 2.18394e-11 6.42433e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 1.158617862363295e+00 1.158617862369040e+00 5.74452e-12 2.69273e-12 2 -1.037047359599237e+00 -1.037047359597668e+00 1.56897e-12 9.06149e-10 * 3 -2.589230993075305e+00 -2.589230993077114e+00 1.80922e-12 2.59237e-11 ----------------------------------------------------------------------------------------------------- 18 Se 1 -1.993732787307102e+00 -1.993732787295935e+00 1.11668e-11 5.41338e-11 2 2.594471656529846e+00 2.594471656530817e+00 9.70779e-13 3.23732e-11 3 2.151794067093767e+00 2.151794067088054e+00 5.71321e-12 1.02597e-10 ----------------------------------------------------------------------------------------------------- 19 Mo 1 -2.185849691492334e+00 -2.185849691498876e+00 6.54232e-12 4.31757e-11 2 3.230387798811623e-01 3.230387799012008e-01 2.00386e-11 1.48698e-10 3 7.155176603140026e-02 7.155176604408835e-02 1.26881e-11 4.61031e-11 ----------------------------------------------------------------------------------------------------- 20 Mo 1 1.623537339740142e+00 1.623537339721561e+00 1.85809e-11 2.82503e-10 2 1.884172225334413e+00 1.884172225332978e+00 1.43507e-12 2.24312e-11 3 9.769606286511834e-01 9.769606286674453e-01 1.62619e-11 7.43533e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 1.789297456990963e+00 1.789297456983778e+00 7.18492e-12 1.00113e-10 2 -1.291196339577449e+00 -1.291196339583628e+00 6.17928e-12 2.42570e-11 3 -4.074279545893092e+00 -4.074279545891558e+00 1.53388e-12 3.31646e-11 ----------------------------------------------------------------------------------------------------- 22 Se 1 -9.778104064802631e-03 -9.778104062484918e-03 2.31771e-12 3.60792e-11 2 -1.311300571192156e+00 -1.311300571238304e+00 4.61482e-11 8.72462e-11 3 -1.367311296030898e+00 -1.367311296026101e+00 4.79705e-12 2.33742e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 2.265693943151119e+00 2.265693943149007e+00 2.11253e-12 8.13301e-11 2 -2.336607047332681e+00 -2.336607047333389e+00 7.07878e-13 3.91998e-11 3 -1.423848742066525e-01 -1.423848742091711e-01 2.51868e-12 8.93920e-11 ----------------------------------------------------------------------------------------------------- 24 Mo 1 -2.811319180971338e+00 -2.811319180972093e+00 7.54952e-13 5.23137e-11 2 3.275849719069272e+00 3.275849719069875e+00 6.03073e-13 3.70428e-11 3 1.359526922337232e+00 1.359526922338054e+00 8.21121e-13 9.93703e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 1.646475949959014e+00 1.646475949958337e+00 6.76570e-13 6.42952e-12 2 1.868530910715764e-02 1.868530908209191e-02 2.50657e-11 8.66500e-11 3 -3.589627063027938e+00 -3.589627063038960e+00 1.10227e-11 1.22764e-10 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.308119229708861e+00 -1.308119229703565e+00 5.29665e-12 1.64741e-10 2 -1.388950195514585e+00 -1.388950195519888e+00 5.30220e-12 1.20446e-10 3 -4.115879427945177e-01 -4.115879427840839e-01 1.04338e-11 2.98920e-11 ----------------------------------------------------------------------------------------------------- 27 Se 1 -9.363816059322049e-01 -9.363816059400264e-01 7.82152e-12 3.92945e-11 2 -8.865998841513563e-01 -8.865998842169902e-01 6.56339e-11 3.04180e-10 3 -5.427932285675491e-01 -5.427932285712923e-01 3.74323e-12 2.92389e-11 ----------------------------------------------------------------------------------------------------- 28 Mo 1 1.572528736000487e+00 1.572528736000578e+00 9.10383e-14 4.29381e-11 2 6.809072170485109e-01 6.809072170450793e-01 3.43159e-12 1.30531e-11 3 8.321392794090785e-01 8.321392794186732e-01 9.59466e-12 1.44149e-10 ----------------------------------------------------------------------------------------------------- 29 Se 1 -1.115555595814564e+00 -1.115555595816125e+00 1.56120e-12 7.25076e-10 * 2 -2.358498686137458e+00 -2.358498686133767e+00 3.69127e-12 1.02774e-10 3 1.687923346520389e+00 1.687923346524469e+00 4.07963e-12 2.25009e-11 ----------------------------------------------------------------------------------------------------- 30 Mo 1 2.892024356797982e+00 2.892024353456546e+00 3.34144e-09 1.76505e-08 * 2 1.784336190723985e+00 1.784336190139187e+00 5.84798e-10 6.60825e-09 * 3 2.392997970191812e+00 2.392997968898284e+00 1.29353e-09 3.97013e-09 * ----------------------------------------------------------------------------------------------------- 31 Mo 1 -5.098577333261639e-01 -5.098577333309541e-01 4.79017e-12 6.08921e-11 2 2.415045904592510e+00 2.415045904598399e+00 5.88862e-12 1.68741e-10 3 -7.146301444821224e-01 -7.146301444817450e-01 3.77365e-13 3.75742e-11 ----------------------------------------------------------------------------------------------------- 32 Se 1 6.531338987041039e-01 6.531338987080426e-01 3.93874e-12 4.80904e-12 2 -3.345108166917010e-01 -3.345108166957642e-01 4.06319e-12 7.31980e-11 3 6.834917248281795e-01 6.834917248279899e-01 1.89626e-13 3.04106e-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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 1.34147e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.34147e-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 1.34147e-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.