!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002 Supported species : Al Ni random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.044651031494141 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.436525911965789e-01 3.436525911962106e-01 3.68372e-13 8.19412e-11 2 -2.618077135066970e-02 -2.618077134246377e-02 8.20593e-12 1.67646e-09 * 3 3.437088995681828e-02 3.437088997925106e-02 2.24328e-11 2.62628e-09 * ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099691017800e-01 -8.101099690966311e-01 5.14888e-12 1.68933e-10 2 8.600115920378795e-01 8.600115920137973e-01 2.40822e-11 1.28894e-10 3 3.127577390207467e-01 3.127577390218407e-01 1.09407e-12 1.17592e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242116320851114e-02 -8.242116318379676e-02 2.47144e-11 3.47104e-10 2 -4.844087934567273e-02 -4.844087930977665e-02 3.58961e-11 6.65230e-10 3 -2.547485505583829e-01 -2.547485506184555e-01 6.00727e-11 7.57108e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906972712699e-01 4.983906972848874e-01 1.36174e-11 1.02367e-10 2 2.408671156367183e-01 2.408671156298009e-01 6.91738e-12 1.63044e-10 3 3.779437014996986e-01 3.779437014642164e-01 3.54822e-11 4.41834e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111417768137e-01 7.931111417728767e-01 3.93707e-12 8.10715e-10 2 -3.817072359932426e-01 -3.817072360144325e-01 2.11899e-11 1.56436e-10 3 2.806999037568573e-01 2.806999037432168e-01 1.36405e-11 1.21565e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254917523603e-01 -3.438254917440494e-01 8.31085e-12 1.20342e-10 2 2.501153026637515e-01 2.501153026677565e-01 4.00496e-12 6.85927e-11 3 3.380287586210458e-01 3.380287586301081e-01 9.06225e-12 1.32820e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574680736984308e-01 2.574680736849551e-01 1.34757e-11 1.47935e-10 2 -1.219046612242066e+00 -1.219046612262273e+00 2.02078e-11 1.19399e-10 3 -1.651118750217780e+00 -1.651118750225453e+00 7.67297e-12 5.05644e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221783476917665e-01 -7.221783476951725e-01 3.40605e-12 1.79329e-10 2 -4.748262701343214e-01 -4.748262701502552e-01 1.59338e-11 2.16145e-10 3 -7.562197728107218e-01 -7.562197727083425e-01 1.02379e-10 1.71668e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288843075342455e-02 4.288843076266631e-02 9.24176e-12 1.75662e-10 2 -1.188167833067991e+00 -1.188167833071563e+00 3.57181e-12 1.94919e-10 3 -1.184618248272586e+00 -1.184618248282854e+00 1.02687e-11 8.25620e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641278301508e-01 -5.398641278114608e-01 1.86900e-11 4.21000e-11 2 4.980765562423825e-01 4.980765562427282e-01 3.45723e-13 4.01855e-09 * 3 -7.222686140810005e-01 -7.222686140815991e-01 5.98632e-13 2.63556e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753881359405e-01 -3.572753881240898e-01 1.18507e-11 2.49441e-10 2 -8.581020031994876e-01 -8.581020032398191e-01 4.03315e-11 9.57195e-10 3 7.845981306438090e-01 7.845981306785337e-01 3.47247e-11 3.09379e-09 * ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596028907967807e-02 2.596028908163867e-02 1.96061e-12 5.06429e-10 2 1.245097728346232e+00 1.245097728349032e+00 2.79976e-12 2.40915e-10 3 7.763446163722213e-01 7.763446163819095e-01 9.68825e-12 1.22900e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365341876815753e-01 -5.365341876619382e-01 1.96372e-11 4.49160e-09 * 2 -1.200162143003767e+00 -1.200162142991066e+00 1.27003e-11 1.19191e-10 3 -1.957550015823236e+00 -1.957550015840928e+00 1.76912e-11 7.40812e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988775541241351e-02 8.988775541787836e-02 5.46485e-12 1.17706e-10 2 4.855436320620268e-01 4.855436320565928e-01 5.43393e-12 3.38328e-11 3 -1.387144392266403e-01 -1.387144392390289e-01 1.23885e-11 3.84984e-09 * ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761450954861486e+00 1.761450955001501e+00 1.40015e-10 9.01359e-11 2 -6.436069113377252e-01 -6.436069114161609e-01 7.84357e-11 1.15220e-10 3 7.520276859211168e-01 7.520276858964825e-01 2.46343e-11 4.92524e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978494647491811e-01 5.978494647608831e-01 1.17020e-11 9.09575e-10 2 1.336599645526329e+00 1.336599645525807e+00 5.22249e-13 2.55523e-10 3 8.753612998807425e-01 8.753612999025504e-01 2.18079e-11 2.67637e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232924879699108e-01 4.232924879359533e-01 3.39575e-11 6.89677e-11 2 3.604714258365112e-01 3.604714258296253e-01 6.88583e-12 3.47143e-10 3 -9.557916874994031e-02 -9.557916875452312e-02 4.58281e-12 1.08106e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049839872936553e-01 -5.049839872641195e-01 2.95358e-11 1.04749e-09 2 4.028593471328348e-01 4.028593472490811e-01 1.16246e-10 2.27078e-10 3 1.019487429191001e+00 1.019487429153297e+00 3.77036e-11 1.90332e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143922018392e-01 2.575143922074542e-01 5.61501e-12 1.75903e-10 2 3.794699165459633e-01 3.794699165730738e-01 2.71104e-11 2.93275e-10 3 -4.713117181409814e-01 -4.713117181136346e-01 2.73468e-11 2.32075e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062913644585930e-01 4.062913644644765e-01 5.88346e-12 4.80884e-11 2 3.113003992267839e-01 3.113003992204915e-01 6.29241e-12 1.62568e-10 3 -4.575010808376562e-01 -4.575010808420338e-01 4.37761e-12 4.64538e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520288286595396e-01 -9.520288286466934e-01 1.28463e-11 2.24339e-10 2 4.430035600900081e-02 4.430035607024970e-02 6.12489e-11 1.92895e-10 3 8.201315241913862e-01 8.201315242197195e-01 2.83332e-11 7.00061e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278695623234e-01 2.873278695771742e-01 1.48507e-11 6.94755e-11 2 1.511178729448910e+00 1.511178729463909e+00 1.49987e-11 1.22734e-10 3 1.447152316912314e+00 1.447152316861451e+00 5.08633e-11 7.78406e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440560560186e-01 -3.449440560282424e-01 2.77762e-11 2.42791e-10 2 3.006117704353070e-01 3.006117704179175e-01 1.73894e-11 1.44226e-10 3 -3.734060708052642e-01 -3.734060707940494e-01 1.12149e-11 8.28368e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546372080369666e-02 7.546372079054933e-02 1.31473e-11 1.30407e-10 2 -5.937016491823286e-04 -5.937016283486264e-04 2.08337e-11 1.91243e-10 3 -6.192852818154609e-01 -6.192852818132849e-01 2.17604e-12 4.35812e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449613179131e-01 -3.619449612781922e-01 3.97209e-11 1.02935e-10 2 -8.543636737279424e-01 -8.543636737195486e-01 8.39384e-12 1.65953e-10 3 2.198724703597425e-01 2.198724704145963e-01 5.48538e-11 1.54118e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059878592494e-01 -4.995059878823544e-01 2.31050e-11 6.46032e-11 2 1.019971309665033e+00 1.019971309705319e+00 4.02860e-11 1.45178e-10 3 -7.917960883788592e-01 -7.917960883524613e-01 2.63979e-11 4.49545e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695347882850870e-01 5.695347883580125e-01 7.29256e-11 3.99764e-10 2 -2.394436846487052e+00 -2.394436846557657e+00 7.06053e-11 6.98573e-10 3 7.839688761011113e-01 7.839688760887314e-01 1.23799e-11 8.34128e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446234038934674e-01 -5.446234038991057e-01 5.63827e-12 2.84434e-10 2 6.944340251598240e-01 6.944340251942369e-01 3.44129e-11 4.67588e-10 3 -2.318279184599022e-01 -2.318279184578473e-01 2.05491e-12 3.27606e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440918629055693e-01 -2.440918630001892e-01 9.46199e-11 1.60358e-10 2 -7.057629502897574e-01 -7.057629502342896e-01 5.54679e-11 3.05303e-10 3 6.755891576608803e-01 6.755891576235400e-01 3.73404e-11 3.12854e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998225684720663e-02 -7.998225681942232e-02 2.77843e-11 1.07874e-10 2 6.365060183912106e-01 6.365060183865145e-01 4.69602e-12 2.07176e-10 3 -3.994794171810697e-01 -3.994794171559157e-01 2.51539e-11 2.15582e-09 * ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196129164542195e-02 -7.196129167388414e-02 2.84622e-11 8.12897e-10 2 -9.584853879201196e-01 -9.584853879101893e-01 9.93028e-12 2.37149e-10 3 4.908346456816607e-01 4.908346456861971e-01 4.53632e-12 1.73409e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661912897993999e-01 5.661912898348114e-01 3.54115e-11 1.42812e-10 2 3.764683493822977e-01 3.764683494010945e-01 1.87968e-11 2.02827e-10 3 1.162559895883294e-01 1.162559895780405e-01 1.02889e-11 2.41228e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 3.50912e-08 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 = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 6.525919516686689e-01 6.525919516677736e-01 8.95284e-13 2.42399e-10 2 5.260096388400485e-01 5.260096388483804e-01 8.33189e-12 5.41731e-11 3 7.738147010767716e-01 7.738147010835787e-01 6.80711e-12 4.69834e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 5.545025674144733e-01 5.545025673965284e-01 1.79450e-11 1.11313e-10 2 -1.519493336347254e-01 -1.519493336371978e-01 2.47241e-12 8.90897e-11 3 9.200054915189256e-01 9.200054915230088e-01 4.08318e-12 8.91356e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.165246441329378e+00 1.165246441274069e+00 5.53084e-11 1.83061e-10 2 -2.280359795087468e-01 -2.280359794937510e-01 1.49958e-11 2.09090e-10 3 -5.829280438864516e-01 -5.829280438784307e-01 8.02092e-12 7.44065e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.806032385722111e+00 -1.806032385699868e+00 2.22431e-11 3.41001e-11 2 1.551477396673951e+00 1.551477396643365e+00 3.05860e-11 8.30501e-10 3 -2.099877585198911e+00 -2.099877585189619e+00 9.29212e-12 1.49132e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -9.038209854326438e-01 -9.038209854548672e-01 2.22234e-11 1.24317e-08 * 2 -1.234251700671673e+00 -1.234251700668775e+00 2.89768e-12 4.40008e-11 3 -1.000510842652447e+00 -1.000510842658820e+00 6.37357e-12 1.07607e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.046091507763884e+00 1.046091507773423e+00 9.53926e-12 4.35440e-09 * 2 1.451690822052135e+00 1.451690822035074e+00 1.70615e-11 7.21768e-10 3 -2.311956973319049e+00 -2.311956973328100e+00 9.05098e-12 5.96909e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 3.720999135193826e+00 3.720999135153100e+00 4.07265e-11 5.91656e-11 2 -4.416815698075276e+00 -4.416815698074052e+00 1.22480e-12 7.30420e-11 3 2.126558402780890e+00 2.126558402832145e+00 5.12550e-11 1.29214e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -4.863998023299236e+00 -4.863998023243120e+00 5.61160e-11 2.70287e-10 2 4.208626511260587e+00 4.208626511338052e+00 7.74643e-11 3.06416e-10 3 1.290073624262441e+00 1.290073624240791e+00 2.16500e-11 1.53668e-08 * ----------------------------------------------------------------------------------------------------- 9 Ni 1 2.774730415167773e-01 2.774730415386018e-01 2.18244e-11 2.50714e-10 2 8.954393085847775e-01 8.954393085724576e-01 1.23199e-11 1.17362e-10 3 1.117519833364569e+00 1.117519833384743e+00 2.01741e-11 3.08517e-09 * ----------------------------------------------------------------------------------------------------- 10 Ni 1 -2.860660683122244e-01 -2.860660682359825e-01 7.62419e-11 3.69274e-10 2 -9.744695611547316e-01 -9.744695611859832e-01 3.12516e-11 6.61122e-10 3 -8.070825933598833e-01 -8.070825933693114e-01 9.42812e-12 4.04877e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -6.728229487041868e-01 -6.728229486766422e-01 2.75446e-11 2.78020e-10 2 2.473467217123164e+00 2.473467217084826e+00 3.83373e-11 1.32819e-08 * 3 -1.989440777339630e+00 -1.989440777311372e+00 2.82578e-11 4.40993e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.084382129351899e-01 4.084382129401959e-01 5.00600e-12 9.03827e-11 2 -8.871164088745900e-01 -8.871164088740453e-01 5.44675e-13 3.54330e-10 3 7.152664404362615e-01 7.152664404300426e-01 6.21891e-12 1.26253e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -3.485733171537154e+00 -3.485733171555473e+00 1.83187e-11 4.36604e-10 2 -2.084696690600962e+00 -2.084696690591410e+00 9.55147e-12 2.61299e-10 3 -6.681490672300849e-01 -6.681490672077488e-01 2.23361e-11 6.60323e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 2.837702969806733e+00 2.837702969817030e+00 1.02975e-11 1.21398e-10 2 3.654542291800098e+00 3.654542291790610e+00 9.48841e-12 8.94640e-11 3 -2.369121437112635e+00 -2.369121437098547e+00 1.40878e-11 5.11569e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 9.153970195295346e-01 9.153970194929112e-01 3.66234e-11 2.04814e-10 2 -1.931655365718140e+00 -1.931655365744643e+00 2.65035e-11 3.29924e-10 3 2.223231693400925e+00 2.223231693396235e+00 4.69047e-12 1.32779e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -8.489335715548765e-01 -8.489335716210865e-01 6.62100e-11 3.45819e-10 2 -4.835285660407253e-01 -4.835285660208179e-01 1.99074e-11 5.96011e-10 3 2.416761379351832e+00 2.416761379378048e+00 2.62164e-11 7.53736e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -6.391267953219534e-01 -6.391267953971453e-01 7.51920e-11 1.16682e-10 2 -3.676406799356517e+00 -3.676406799350939e+00 5.57776e-12 2.77548e-10 3 -3.305699855478824e+00 -3.305699855552013e+00 7.31881e-11 3.64022e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.759146531624233e+00 1.759146531617645e+00 6.58740e-12 1.17238e-10 2 -2.374171276393870e+00 -2.374171276374763e+00 1.91074e-11 1.16009e-10 3 2.033352963322248e+00 2.033352963364006e+00 4.17577e-11 5.83857e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.271011048323660e+00 1.271011048426162e+00 1.02502e-10 1.90755e-10 2 -1.087054813642740e+00 -1.087054813639432e+00 3.30780e-12 1.65655e-10 3 2.469844481526542e-01 2.469844481374233e-01 1.52309e-11 8.78219e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.144433449550603e+00 -1.144433449549447e+00 1.15574e-12 1.86436e-10 2 4.745016804770148e+00 4.745016804760072e+00 1.00764e-11 7.23581e-11 3 3.386436644622448e+00 3.386436644636629e+00 1.41815e-11 2.34354e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.910267851535190e+00 -1.910267851698311e+00 1.63121e-10 8.52155e-10 2 -1.104765565515574e+00 -1.104765565378769e+00 1.36804e-10 4.62715e-10 3 -2.715330353151022e+00 -2.715330353146020e+00 5.00222e-12 4.40776e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.127057805829209e+00 2.127057805856474e+00 2.72653e-11 5.00765e-10 2 -2.255082989704943e+00 -2.255082989726627e+00 2.16844e-11 2.32141e-09 3 2.049661657938781e-01 2.049661658031935e-01 9.31535e-12 1.19654e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.671728398604492e+00 2.671728398595523e+00 8.96927e-12 1.49640e-10 2 -1.139065718423719e+00 -1.139065718401382e+00 2.23377e-11 7.10341e-11 3 9.992541415977132e-01 9.992541415624115e-01 3.53017e-11 2.50185e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -2.012284513107504e+00 -2.012284513099949e+00 7.55485e-12 7.77449e-11 2 1.935667476066220e+00 1.935667476071314e+00 5.09326e-12 7.34892e-11 3 1.731835743040271e+00 1.731835743043235e+00 2.96430e-12 5.41023e-11 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.813310748180928e+00 -2.813310748195007e+00 1.40790e-11 1.08527e-09 2 -3.555904440557029e+00 -3.555904440618727e+00 6.16982e-11 1.14479e-09 3 -1.826059199101365e+00 -1.826059199109497e+00 8.13172e-12 1.17095e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.748630194001783e+00 2.748630193801737e+00 2.00046e-10 9.27682e-10 2 2.315731064450617e+00 2.315731064126005e+00 3.24612e-10 2.72257e-08 * 3 -6.142462651286287e-01 -6.142462650771200e-01 5.15087e-11 1.18423e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 4.838662759471541e-01 4.838662759397884e-01 7.36572e-12 2.54175e-09 * 2 5.079329188442244e-01 5.079329188815689e-01 3.73445e-11 3.80554e-11 3 2.319293033889303e-01 2.319293033607350e-01 2.81953e-11 3.86617e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 6.602302957658676e-01 6.602302957865568e-01 2.06892e-11 2.49223e-10 2 2.408128741921226e-01 2.408128742065795e-01 1.44569e-11 1.91844e-11 3 4.432689482096561e-01 4.432689482571828e-01 4.75267e-11 2.07622e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.349829221764237e+00 -3.349829221970582e+00 2.06345e-10 9.53457e-10 2 2.499825147082062e+00 2.499825147218884e+00 1.36822e-10 1.46079e-09 3 -1.693757040942483e+00 -1.693757040857217e+00 8.52665e-11 1.02958e-08 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.441236524893615e-01 -1.441236525445156e-01 5.51541e-11 4.43684e-10 2 5.024760364483736e-01 5.024760364478463e-01 5.27245e-13 5.60794e-11 3 9.594336881453829e-01 9.594336881380648e-01 7.31804e-12 4.31210e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.803851859750703e+00 1.803851859679377e+00 7.13263e-11 6.23821e-10 2 8.739968473863159e-01 8.739968474155643e-01 2.92484e-11 1.10848e-08 * 3 9.471701121492716e-01 9.471701121366226e-01 1.26490e-11 2.14034e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.231818704933589e-01 -2.231818705389136e-01 4.55547e-11 1.79467e-10 2 -7.977414477008847e-01 -7.977414477049767e-01 4.09195e-12 1.32246e-08 * 3 -7.837036907136509e-01 -7.837036907038165e-01 9.83436e-12 5.41914e-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 = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 3.82686e-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 = Al Ni | a0 = 3.680431612635494 | (Configuration in file "config-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.376842664659098e+00 -1.376842664671148e+00 1.20501e-11 1.19988e-10 2 -6.285926829765026e-01 -6.285926829761521e-01 3.50497e-13 9.15490e-12 3 -1.701954421284462e+00 -1.701954421280759e+00 3.70326e-12 2.84712e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -9.050655398099858e-01 -9.050655397864013e-01 2.35846e-11 3.37050e-11 2 2.017764882696266e+00 2.017764882729689e+00 3.34239e-11 4.64052e-10 3 -1.791245029133137e+00 -1.791245029151209e+00 1.80711e-11 4.20353e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.962449283501237e+00 1.962449283493861e+00 7.37588e-12 6.12543e-11 2 -1.080310120221714e+00 -1.080310120220072e+00 1.64180e-12 4.07241e-10 3 2.509855834007032e+00 2.509855833990593e+00 1.64389e-11 3.28108e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -8.542710890151677e-01 -8.542710890385904e-01 2.34227e-11 8.18901e-11 2 2.557986308064675e+00 2.557986308066434e+00 1.75948e-12 1.24190e-10 3 2.133631545573536e+00 2.133631545555618e+00 1.79177e-11 1.66060e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 9.204824875005907e-01 9.204824875050733e-01 4.48264e-12 7.59044e-10 2 -1.770586434858061e+00 -1.770586434867260e+00 9.19842e-12 4.15790e-11 3 -7.640126681694058e-01 -7.640126681829862e-01 1.35804e-11 3.58692e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.201917464010849e+00 1.201917463999573e+00 1.12752e-11 8.84015e-11 2 5.189401428293359e-01 5.189401428475870e-01 1.82512e-11 5.01112e-10 3 -1.867973325789804e+00 -1.867973325796544e+00 6.73928e-12 3.22784e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.319545992539035e+00 1.319545992541146e+00 2.11120e-12 5.23253e-11 2 -1.272186528026926e+00 -1.272186527995689e+00 3.12368e-11 1.64964e-09 3 9.992045289341983e-01 9.992045289618140e-01 2.76157e-11 1.47599e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -4.296508642953585e+00 -4.296508642983242e+00 2.96572e-11 2.46481e-10 2 -2.194023451332387e+00 -2.194023451350774e+00 1.83866e-11 6.15036e-10 3 1.519752300954499e+00 1.519752300961138e+00 6.63847e-12 1.19678e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -5.747364198697784e-01 -5.747364198413992e-01 2.83792e-11 1.56417e-10 2 -1.174756170648567e+00 -1.174756170674090e+00 2.55234e-11 9.48810e-11 3 8.117442591071076e-01 8.117442590926524e-01 1.44552e-11 1.31456e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 2.507820996495311e-01 2.507820995965825e-01 5.29486e-11 2.13584e-10 2 1.611701809987989e+00 1.611701809984793e+00 3.19522e-12 5.53506e-11 3 7.738481695047669e-01 7.738481695233091e-01 1.85423e-11 1.92051e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -8.556378161253435e-02 -8.556378159344283e-02 1.90915e-11 1.82964e-10 2 -7.014035144299169e-01 -7.014035144386326e-01 8.71569e-12 7.21967e-11 3 -4.268230762300872e-01 -4.268230761965066e-01 3.35806e-11 3.90388e-09 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.007944055412609e+00 -1.007944055418779e+00 6.16973e-12 9.92489e-07 * 2 -6.936037490734306e-01 -6.936037490612441e-01 1.21865e-11 8.35518e-11 3 -1.176446980153768e+00 -1.176446980169894e+00 1.61262e-11 3.78383e-09 * ----------------------------------------------------------------------------------------------------- 13 Al 1 8.826749786653577e-01 8.826749787124613e-01 4.71035e-11 1.16426e-10 2 1.510602393065465e+00 1.510602393083643e+00 1.81783e-11 3.64874e-10 3 -7.614620821719484e-01 -7.614620821381091e-01 3.38394e-11 2.83181e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -8.437653245382437e-01 -8.437653245419475e-01 3.70382e-12 6.57968e-10 2 -9.043358242344779e-01 -9.043358242718970e-01 3.74191e-11 9.09356e-11 3 9.070043228183091e-01 9.070043227984771e-01 1.98320e-11 7.72046e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.055605804670751e+00 3.055605804679578e+00 8.82672e-12 2.42848e-10 2 5.472387993213195e+00 5.472387993208227e+00 4.96758e-12 1.11374e-10 3 -1.975364751193457e+00 -1.975364751143498e+00 4.99587e-11 1.32841e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.469871901922721e+00 -1.469871901928103e+00 5.38125e-12 1.34401e-10 2 -1.047679789640499e+00 -1.047679789637985e+00 2.51443e-12 5.54561e-10 3 -1.849168408860407e+00 -1.849168408860741e+00 3.34621e-13 1.82334e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.081230519416165e+00 1.081230519405314e+00 1.08504e-11 3.50897e-11 2 1.491076714592511e-01 1.491076714621622e-01 2.91106e-12 8.02288e-10 3 6.561262996432317e-01 6.561262996385802e-01 4.65150e-12 2.63268e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.487898803171644e+00 -1.487898803180387e+00 8.74301e-12 1.17215e-08 * 2 -2.352373359033834e+00 -2.352373359006525e+00 2.73093e-11 1.34693e-10 3 -1.843859272016033e+00 -1.843859272091033e+00 7.50002e-11 3.77437e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.138980129228679e+00 1.138980129221080e+00 7.59903e-12 1.77323e-10 2 -2.496474424570243e+00 -2.496474424582153e+00 1.19100e-11 6.93858e-11 3 -4.610172279072119e-01 -4.610172278684411e-01 3.87709e-11 1.70649e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.852231308975103e+00 -1.852231308884612e+00 9.04914e-11 1.40807e-08 * 2 1.596086858947928e+00 1.596086858988844e+00 4.09166e-11 3.58023e-10 3 -6.430931524606298e-01 -6.430931524495396e-01 1.10902e-11 8.01369e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.976103815193375e-01 -9.976103815404390e-01 2.11016e-11 8.13510e-11 2 1.161360591771407e+00 1.161360591758186e+00 1.32210e-11 5.67017e-09 * 3 1.115341230704610e+00 1.115341230717369e+00 1.27582e-11 9.12817e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.210838693841468e+00 1.210838693701532e+00 1.39935e-10 1.24409e-10 2 -4.049726968194887e+00 -4.049726968161049e+00 3.38378e-11 5.45571e-10 3 2.305775223491652e+00 2.305775223443195e+00 4.84577e-11 3.53349e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -8.598305970478501e-01 -8.598305970387740e-01 9.07618e-12 2.45696e-10 2 9.611355886564801e-01 9.611355886387016e-01 1.77784e-11 4.66251e-10 3 -7.194959153637158e-01 -7.194959153403980e-01 2.33178e-11 9.78387e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 5.448627484628410e-01 5.448627483919948e-01 7.08462e-11 4.28893e-10 2 -2.495309511398589e+00 -2.495309511460190e+00 6.16014e-11 5.08712e-10 3 9.659461732101997e-01 9.659461732019452e-01 8.25451e-12 4.24887e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.036204141017979e+00 1.036204141040290e+00 2.23110e-11 7.99548e-10 2 7.843935645883605e-01 7.843935646134405e-01 2.50799e-11 6.12641e-09 * 3 -2.452028462171758e-01 -2.452028462100911e-01 7.08464e-12 2.81635e-09 * ----------------------------------------------------------------------------------------------------- 26 Al 1 5.780555308713538e-01 5.780555309101294e-01 3.87756e-11 3.67617e-11 2 -4.440950322570483e-01 -4.440950322793082e-01 2.22599e-11 4.79684e-10 3 8.855603350946231e-01 8.855603350980339e-01 3.41083e-12 4.90371e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.599301236507969e+00 -1.599301236470154e+00 3.78149e-11 5.34876e-10 2 1.706722899312332e+00 1.706722899255072e+00 5.72602e-11 5.71969e-10 3 1.252687805176554e+00 1.252687805164585e+00 1.19693e-11 2.71357e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 8.158932512488686e-01 8.158932512270775e-01 2.17911e-11 2.96670e-10 2 -9.673042400850071e-01 -9.673042401081222e-01 2.31151e-11 5.09313e-10 3 -8.363567852777010e-01 -8.363567852609192e-01 1.67818e-11 2.23010e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -9.431477593720150e-01 -9.431477593705191e-01 1.49591e-12 3.16590e-10 2 4.153523628325172e+00 4.153523628431083e+00 1.05911e-10 9.45200e-10 3 -2.538827708686731e+00 -2.538827708681302e+00 5.42943e-12 1.37825e-08 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 6.165345031903422e-01 6.165345031985466e-01 8.20444e-12 1.32356e-10 2 -8.312443300267028e-01 -8.312443300093494e-01 1.73535e-11 1.73386e-10 3 1.626116805181171e+00 1.626116805181437e+00 2.65565e-13 3.31537e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.905222738852626e+00 1.905222738852144e+00 4.81393e-13 7.69445e-11 2 1.566260419001929e+00 1.566260418955471e+00 4.64579e-11 2.58408e-09 * 3 1.015318382153422e+00 1.015318382155709e+00 2.28639e-12 1.92983e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 6.333091397199688e-01 6.333091396764331e-01 4.35357e-11 3.48737e-09 * 2 -6.639686209109905e-01 -6.639686209341150e-01 2.31245e-11 9.38384e-09 * 3 1.243904353607639e-01 1.243904353507576e-01 1.00063e-11 5.69270e-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 = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 2.23126e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.50912e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.50912e-08 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.