!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 3.436525911962103e-01 3.68594e-13 8.19412e-11 2 -2.618077135066970e-02 -2.618077134246379e-02 8.20592e-12 1.67646e-09 * 3 3.437088995681828e-02 3.437088997925107e-02 2.24328e-11 2.62628e-09 * ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.101099691017800e-01 -8.101099690966305e-01 5.14955e-12 1.68933e-10 2 8.600115920378795e-01 8.600115920137965e-01 2.40830e-11 1.28895e-10 3 3.127577390207467e-01 3.127577390218405e-01 1.09385e-12 1.17592e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -8.242116320851114e-02 -8.242116318379669e-02 2.47145e-11 3.47104e-10 2 -4.844087934567273e-02 -4.844087930977662e-02 3.58961e-11 6.65230e-10 3 -2.547485505583829e-01 -2.547485506184553e-01 6.00724e-11 7.57109e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 4.983906972712699e-01 4.983906972848870e-01 1.36171e-11 1.02367e-10 2 2.408671156367183e-01 2.408671156298007e-01 6.91761e-12 1.63044e-10 3 3.779437014996986e-01 3.779437014642161e-01 3.54825e-11 4.41834e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.931111417768137e-01 7.931111417728759e-01 3.93785e-12 8.10714e-10 2 -3.817072359932426e-01 -3.817072360144322e-01 2.11896e-11 1.56436e-10 3 2.806999037568573e-01 2.806999037432166e-01 1.36407e-11 1.21565e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.438254917523603e-01 -3.438254917440490e-01 8.31124e-12 1.20342e-10 2 2.501153026637515e-01 2.501153026677563e-01 4.00480e-12 6.85927e-11 3 3.380287586210458e-01 3.380287586301083e-01 9.06247e-12 1.32820e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.574680736984308e-01 2.574680736849549e-01 1.34759e-11 1.47935e-10 2 -1.219046612242066e+00 -1.219046612262273e+00 2.02069e-11 1.19399e-10 3 -1.651118750217780e+00 -1.651118750225451e+00 7.67142e-12 5.05653e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.221783476917665e-01 -7.221783476951721e-01 3.40561e-12 1.79329e-10 2 -4.748262701343214e-01 -4.748262701502547e-01 1.59334e-11 2.16145e-10 3 -7.562197728107218e-01 -7.562197727083421e-01 1.02380e-10 1.71668e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 4.288843075342455e-02 4.288843076266633e-02 9.24178e-12 1.75662e-10 2 -1.188167833067991e+00 -1.188167833071561e+00 3.57070e-12 1.94918e-10 3 -1.184618248272586e+00 -1.184618248282853e+00 1.02676e-11 8.25618e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.398641278301508e-01 -5.398641278114602e-01 1.86906e-11 4.20999e-11 2 4.980765562423825e-01 4.980765562427283e-01 3.45834e-13 4.01855e-09 * 3 -7.222686140810005e-01 -7.222686140815984e-01 5.97855e-13 2.63556e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -3.572753881359405e-01 -3.572753881240894e-01 1.18510e-11 2.49441e-10 2 -8.581020031994876e-01 -8.581020032398184e-01 4.03308e-11 9.57195e-10 3 7.845981306438090e-01 7.845981306785340e-01 3.47250e-11 3.09379e-09 * ----------------------------------------------------------------------------------------------------- 12 Al 1 2.596028907967807e-02 2.596028908163869e-02 1.96062e-12 5.06429e-10 2 1.245097728346232e+00 1.245097728349031e+00 2.79865e-12 2.40915e-10 3 7.763446163722213e-01 7.763446163819090e-01 9.68770e-12 1.22900e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.365341876815753e-01 -5.365341876619384e-01 1.96370e-11 4.49160e-09 * 2 -1.200162143003767e+00 -1.200162142991065e+00 1.27012e-11 1.19191e-10 3 -1.957550015823236e+00 -1.957550015840926e+00 1.76898e-11 7.40811e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.988775541241351e-02 8.988775541787830e-02 5.46480e-12 1.17706e-10 2 4.855436320620268e-01 4.855436320565924e-01 5.43438e-12 3.38328e-11 3 -1.387144392266403e-01 -1.387144392390290e-01 1.23886e-11 3.84984e-09 * ----------------------------------------------------------------------------------------------------- 15 Al 1 1.761450954861486e+00 1.761450955001500e+00 1.40013e-10 9.01348e-11 2 -6.436069113377252e-01 -6.436069114161602e-01 7.84350e-11 1.15220e-10 3 7.520276859211168e-01 7.520276858964818e-01 2.46350e-11 4.92524e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.978494647491811e-01 5.978494647608826e-01 1.17015e-11 9.09575e-10 2 1.336599645526329e+00 1.336599645525807e+00 5.22027e-13 2.55521e-10 3 8.753612998807425e-01 8.753612999025497e-01 2.18072e-11 2.67636e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.232924879699108e-01 4.232924879359529e-01 3.39579e-11 6.89677e-11 2 3.604714258365112e-01 3.604714258296250e-01 6.88616e-12 3.47143e-10 3 -9.557916874994031e-02 -9.557916875452306e-02 4.58275e-12 1.08106e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -5.049839872936553e-01 -5.049839872641192e-01 2.95362e-11 1.04749e-09 2 4.028593471328348e-01 4.028593472490808e-01 1.16246e-10 2.27078e-10 3 1.019487429191001e+00 1.019487429153298e+00 3.77032e-11 1.90332e-09 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.575143922018392e-01 2.575143922074540e-01 5.61479e-12 1.75903e-10 2 3.794699165459633e-01 3.794699165730739e-01 2.71106e-11 2.93275e-10 3 -4.713117181409814e-01 -4.713117181136348e-01 2.73466e-11 2.32076e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.062913644585930e-01 4.062913644644761e-01 5.88307e-12 4.80884e-11 2 3.113003992267839e-01 3.113003992204912e-01 6.29274e-12 1.62569e-10 3 -4.575010808376562e-01 -4.575010808420334e-01 4.37728e-12 4.64536e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.520288286595396e-01 -9.520288286466925e-01 1.28472e-11 2.24339e-10 2 4.430035600900081e-02 4.430035607024967e-02 6.12489e-11 1.92895e-10 3 8.201315241913862e-01 8.201315242197188e-01 2.83326e-11 7.00064e-11 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.873278695623234e-01 2.873278695771739e-01 1.48505e-11 6.94759e-11 2 1.511178729448910e+00 1.511178729463907e+00 1.49971e-11 1.22733e-10 3 1.447152316912314e+00 1.447152316861450e+00 5.08642e-11 7.78415e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -3.449440560560186e-01 -3.449440560282421e-01 2.77764e-11 2.42792e-10 2 3.006117704353070e-01 3.006117704179173e-01 1.73896e-11 1.44226e-10 3 -3.734060708052642e-01 -3.734060707940491e-01 1.12151e-11 8.28370e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.546372080369666e-02 7.546372079054924e-02 1.31474e-11 1.30407e-10 2 -5.937016491823286e-04 -5.937016283486258e-04 2.08337e-11 1.91243e-10 3 -6.192852818154609e-01 -6.192852818132845e-01 2.17648e-12 4.35812e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.619449613179131e-01 -3.619449612781920e-01 3.97211e-11 1.02935e-10 2 -8.543636737279424e-01 -8.543636737195478e-01 8.39462e-12 1.65954e-10 3 2.198724703597425e-01 2.198724704145961e-01 5.48536e-11 1.54118e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -4.995059878592494e-01 -4.995059878823541e-01 2.31046e-11 6.46032e-11 2 1.019971309665033e+00 1.019971309705318e+00 4.02851e-11 1.45177e-10 3 -7.917960883788592e-01 -7.917960883524606e-01 2.63986e-11 4.49544e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.695347882850870e-01 5.695347883580122e-01 7.29252e-11 3.99764e-10 2 -2.394436846487052e+00 -2.394436846557654e+00 7.06026e-11 6.98572e-10 3 7.839688761011113e-01 7.839688760887318e-01 1.23795e-11 8.34128e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -5.446234038934674e-01 -5.446234038991051e-01 5.63771e-12 2.84434e-10 2 6.944340251598240e-01 6.944340251942364e-01 3.44124e-11 4.67587e-10 3 -2.318279184599022e-01 -2.318279184578471e-01 2.05513e-12 3.27606e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -2.440918629055693e-01 -2.440918630001891e-01 9.46198e-11 1.60357e-10 2 -7.057629502897574e-01 -7.057629502342889e-01 5.54685e-11 3.05303e-10 3 6.755891576608803e-01 6.755891576235395e-01 3.73408e-11 3.12854e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.998225684720663e-02 -7.998225681942228e-02 2.77843e-11 1.07874e-10 2 6.365060183912106e-01 6.365060183865139e-01 4.69669e-12 2.07175e-10 3 -3.994794171810697e-01 -3.994794171559160e-01 2.51537e-11 2.15582e-09 * ----------------------------------------------------------------------------------------------------- 31 Al 1 -7.196129164542195e-02 -7.196129167388403e-02 2.84621e-11 8.12897e-10 2 -9.584853879201196e-01 -9.584853879101884e-01 9.93117e-12 2.37149e-10 3 4.908346456816607e-01 4.908346456861973e-01 4.53654e-12 1.73409e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.661912897993999e-01 5.661912898348106e-01 3.54107e-11 1.42812e-10 2 3.764683493822977e-01 3.764683494010941e-01 1.87965e-11 2.02827e-10 3 1.162559895883294e-01 1.162559895780405e-01 1.02888e-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 6.525919516686696e-01 6.525919516677732e-01 8.96394e-13 2.42399e-10 2 5.260096388400485e-01 5.260096388483800e-01 8.33156e-12 5.41736e-11 3 7.738147010767725e-01 7.738147010835780e-01 6.80545e-12 4.69826e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 5.545025674144733e-01 5.545025673965277e-01 1.79456e-11 1.11313e-10 2 -1.519493336347254e-01 -1.519493336371977e-01 2.47230e-12 8.90896e-11 3 9.200054915189256e-01 9.200054915230081e-01 4.08251e-12 8.91358e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.165246441329377e+00 1.165246441274069e+00 5.53084e-11 1.83061e-10 2 -2.280359795087466e-01 -2.280359794937508e-01 1.49958e-11 2.09090e-10 3 -5.829280438864523e-01 -5.829280438784300e-01 8.02225e-12 7.44069e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.806032385722111e+00 -1.806032385699869e+00 2.22420e-11 3.40972e-11 2 1.551477396673951e+00 1.551477396643364e+00 3.05875e-11 8.30501e-10 3 -2.099877585198911e+00 -2.099877585189617e+00 9.29345e-12 1.49132e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -9.038209854326438e-01 -9.038209854548678e-01 2.22240e-11 1.24317e-08 * 2 -1.234251700671673e+00 -1.234251700668774e+00 2.89857e-12 4.40017e-11 3 -1.000510842652447e+00 -1.000510842658819e+00 6.37246e-12 1.07607e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.046091507763884e+00 1.046091507773424e+00 9.53992e-12 4.35440e-09 * 2 1.451690822052135e+00 1.451690822035073e+00 1.70628e-11 7.21769e-10 3 -2.311956973319049e+00 -2.311956973328098e+00 9.04921e-12 5.96909e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 3.720999135193826e+00 3.720999135153096e+00 4.07301e-11 5.91647e-11 2 -4.416815698075276e+00 -4.416815698074049e+00 1.22746e-12 7.30429e-11 3 2.126558402780890e+00 2.126558402832143e+00 5.12532e-11 1.29216e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -4.863998023299236e+00 -4.863998023243116e+00 5.61196e-11 2.70282e-10 2 4.208626511260587e+00 4.208626511338048e+00 7.74607e-11 3.06412e-10 3 1.290073624262441e+00 1.290073624240792e+00 2.16496e-11 1.53668e-08 * ----------------------------------------------------------------------------------------------------- 9 Ni 1 2.774730415167773e-01 2.774730415386016e-01 2.18243e-11 2.50714e-10 2 8.954393085847775e-01 8.954393085724567e-01 1.23208e-11 1.17362e-10 3 1.117519833364569e+00 1.117519833384743e+00 2.01748e-11 3.08517e-09 * ----------------------------------------------------------------------------------------------------- 10 Ni 1 -2.860660683122244e-01 -2.860660682359822e-01 7.62422e-11 3.69274e-10 2 -9.744695611547316e-01 -9.744695611859825e-01 3.12509e-11 6.61123e-10 3 -8.070825933598833e-01 -8.070825933693108e-01 9.42746e-12 4.04876e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -6.728229487041997e-01 -6.728229486766417e-01 2.75580e-11 2.78019e-10 2 2.473467217123162e+00 2.473467217084828e+00 3.83338e-11 1.32819e-08 * 3 -1.989440777339615e+00 -1.989440777311371e+00 2.82441e-11 4.40993e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.084382129351899e-01 4.084382129401957e-01 5.00572e-12 9.03827e-11 2 -8.871164088745900e-01 -8.871164088740457e-01 5.44231e-13 3.54330e-10 3 7.152664404362615e-01 7.152664404300429e-01 6.21858e-12 1.26253e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -3.485733171537142e+00 -3.485733171555470e+00 1.83280e-11 4.36604e-10 2 -2.084696690600953e+00 -2.084696690591796e+00 9.15712e-12 2.60644e-10 3 -6.681490672300937e-01 -6.681490672077478e-01 2.23459e-11 6.60320e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 2.837702969806733e+00 2.837702969817029e+00 1.02958e-11 1.21398e-10 2 3.654542291800098e+00 3.654542291790608e+00 9.49019e-12 8.94640e-11 3 -2.369121437112635e+00 -2.369121437098546e+00 1.40896e-11 5.11565e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 9.153970195295346e-01 9.153970194929104e-01 3.66241e-11 2.04814e-10 2 -1.931655365718140e+00 -1.931655365744641e+00 2.65017e-11 3.29924e-10 3 2.223231693400925e+00 2.223231693396233e+00 4.69225e-12 1.32778e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -8.489335715548756e-01 -8.489335716210857e-01 6.62101e-11 3.45819e-10 2 -4.835285660407319e-01 -4.835285660208175e-01 1.99143e-11 5.96011e-10 3 2.416761379351826e+00 2.416761379378046e+00 2.62199e-11 7.53736e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -6.391267953219534e-01 -6.391267953971446e-01 7.51912e-11 1.16682e-10 2 -3.676406799356517e+00 -3.676406799350936e+00 5.58131e-12 2.77548e-10 3 -3.305699855478824e+00 -3.305699855552011e+00 7.31863e-11 3.64021e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.759146531624233e+00 1.759146531617643e+00 6.58962e-12 1.17237e-10 2 -2.374171276393862e+00 -2.374171276374761e+00 1.91016e-11 1.16008e-10 3 2.033352963322241e+00 2.033352963364004e+00 4.17626e-11 5.83857e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.271011048323660e+00 1.271011048426161e+00 1.02501e-10 1.90756e-10 2 -1.087054813642747e+00 -1.087054813617536e+00 2.52109e-11 1.63791e-10 3 2.469844481526613e-01 2.469844481374230e-01 1.52383e-11 8.78218e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.144433449550603e+00 -1.144433449549446e+00 1.15663e-12 1.86438e-10 2 4.745016804770149e+00 4.745016804760069e+00 1.00799e-11 7.23634e-11 3 3.386436644622447e+00 3.386436644636626e+00 1.41793e-11 2.34354e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.910267851535190e+00 -1.910267851698309e+00 1.63119e-10 8.52157e-10 2 -1.104765565515574e+00 -1.104765565378768e+00 1.36805e-10 4.62715e-10 3 -2.715330353151022e+00 -2.715330353146018e+00 5.00400e-12 4.40776e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.127057805829209e+00 2.127057805856472e+00 2.72626e-11 5.00766e-10 2 -2.255082989704944e+00 -2.255082989726625e+00 2.16813e-11 2.32141e-09 3 2.049661657938787e-01 2.049661658031933e-01 9.31466e-12 1.19654e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.671728398604492e+00 2.671728398595521e+00 8.97105e-12 1.49640e-10 2 -1.139065718423719e+00 -1.139065718401381e+00 2.23381e-11 7.10352e-11 3 9.992541415977126e-01 9.992541415624109e-01 3.53018e-11 2.50186e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -2.012284513107489e+00 -2.012284513099948e+00 7.54063e-12 7.77449e-11 2 1.935667476066205e+00 1.935667476071312e+00 5.10680e-12 7.34903e-11 3 1.731835743040270e+00 1.731835743043241e+00 2.97118e-12 5.41092e-11 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.813310748180928e+00 -2.813310748195004e+00 1.40763e-11 1.08526e-09 2 -3.555904440557030e+00 -3.555904440618724e+00 6.16942e-11 1.14480e-09 3 -1.826059199101365e+00 -1.826059199109495e+00 8.13039e-12 1.17095e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.748630194001783e+00 2.748630193801735e+00 2.00048e-10 9.27681e-10 2 2.315731064450617e+00 2.315731064126003e+00 3.24614e-10 2.72257e-08 * 3 -6.142462651286287e-01 -6.142462650771195e-01 5.15091e-11 1.18423e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 4.838662759471387e-01 4.838662759397880e-01 7.35068e-12 2.54175e-09 * 2 5.079329188442397e-01 5.079329188815686e-01 3.73288e-11 3.80554e-11 3 2.319293033889319e-01 2.319293033607348e-01 2.81971e-11 3.86617e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 6.602302957658676e-01 6.602302957865562e-01 2.06887e-11 2.49223e-10 2 2.408128741921226e-01 2.408128742065793e-01 1.44567e-11 1.91845e-11 3 4.432689482096561e-01 4.432689482571823e-01 4.75263e-11 2.07622e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -3.349829221764237e+00 -3.349829221970447e+00 2.06210e-10 9.23646e-10 2 2.499825147082062e+00 2.499825147218882e+00 1.36820e-10 1.46079e-09 3 -1.693757040942483e+00 -1.693757040857218e+00 8.52656e-11 1.02958e-08 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.441236524893615e-01 -1.441236525445155e-01 5.51540e-11 4.43684e-10 2 5.024760364483736e-01 5.024760364478458e-01 5.27800e-13 5.60794e-11 3 9.594336881453829e-01 9.594336881380640e-01 7.31892e-12 4.31210e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.803851859750703e+00 1.803851859679375e+00 7.13276e-11 6.23820e-10 2 8.739968473863159e-01 8.739968474155647e-01 2.92488e-11 1.10848e-08 * 3 9.471701121492716e-01 9.471701121366218e-01 1.26498e-11 2.14034e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.231818704933589e-01 -2.231818705389133e-01 4.55545e-11 1.79467e-10 2 -7.977414477008847e-01 -7.977414477049771e-01 4.09239e-12 1.32246e-08 * 3 -7.837036907136509e-01 -7.837036907038158e-01 9.83502e-12 5.41910e-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 = ----------------------- = 3.82685e-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 -1.376842664671147e+00 1.20493e-11 1.19988e-10 2 -6.285926829765026e-01 -6.285926829761518e-01 3.50830e-13 9.15501e-12 3 -1.701954421284462e+00 -1.701954421280757e+00 3.70504e-12 2.84714e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -9.050655398099858e-01 -9.050655397864000e-01 2.35858e-11 3.37054e-11 2 2.017764882696266e+00 2.017764882729688e+00 3.34226e-11 4.64052e-10 3 -1.791245029133137e+00 -1.791245029151207e+00 1.80700e-11 4.20359e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.962449283501220e+00 1.962449283493860e+00 7.35989e-12 6.12543e-11 2 -1.080310120221713e+00 -1.080310120220071e+00 1.64202e-12 4.07241e-10 3 2.509855834007051e+00 2.509855833990590e+00 1.64615e-11 3.28105e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -8.542710890151677e-01 -8.542710890384018e-01 2.32341e-11 2.28809e-10 2 2.557986308064675e+00 2.557986308066432e+00 1.75682e-12 1.24191e-10 3 2.133631545573536e+00 2.133631545555617e+00 1.79194e-11 1.66057e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 9.204824875005907e-01 9.204824875050727e-01 4.48197e-12 7.59044e-10 2 -1.770586434858061e+00 -1.770586434867258e+00 9.19709e-12 4.15790e-11 3 -7.640126681694058e-01 -7.640126681829855e-01 1.35797e-11 3.58688e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.201917464010849e+00 1.201917463999572e+00 1.12761e-11 8.84015e-11 2 5.189401428293359e-01 5.189401428475867e-01 1.82508e-11 5.01112e-10 3 -1.867973325789804e+00 -1.867973325796542e+00 6.73772e-12 3.22780e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.319545992539035e+00 1.319545992541144e+00 2.10920e-12 5.23264e-11 2 -1.272186528026926e+00 -1.272186527995687e+00 3.12381e-11 1.64964e-09 3 9.992045289341983e-01 9.992045289618144e-01 2.76161e-11 1.47599e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -4.296508642953585e+00 -4.296508642983238e+00 2.96527e-11 2.46481e-10 2 -2.194023451332387e+00 -2.194023451350771e+00 1.83844e-11 6.15038e-10 3 1.519752300954499e+00 1.519752300961136e+00 6.63736e-12 1.19677e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -5.747364198697784e-01 -5.747364198413988e-01 2.83796e-11 1.56417e-10 2 -1.174756170648567e+00 -1.174756170674090e+00 2.55229e-11 9.48812e-11 3 8.117442591071076e-01 8.117442590926516e-01 1.44560e-11 1.31458e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 2.507820996495311e-01 2.507820995965824e-01 5.29488e-11 2.13584e-10 2 1.611701809987989e+00 1.611701809984792e+00 3.19678e-12 5.53502e-11 3 7.738481695047669e-01 7.738481695233088e-01 1.85419e-11 1.92053e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -8.556378161253435e-02 -8.556378159344274e-02 1.90916e-11 1.82964e-10 2 -7.014035144299169e-01 -7.014035144386321e-01 8.71525e-12 7.21962e-11 3 -4.268230762300872e-01 -4.268230761965068e-01 3.35804e-11 3.90388e-09 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.007944055412609e+00 -1.007944055418780e+00 6.17040e-12 9.92489e-07 * 2 -6.936037490734306e-01 -6.936037490612436e-01 1.21870e-11 8.35528e-11 3 -1.176446980153768e+00 -1.176446980169895e+00 1.61269e-11 3.78383e-09 * ----------------------------------------------------------------------------------------------------- 13 Al 1 8.826749786653577e-01 8.826749787124605e-01 4.71028e-11 1.16426e-10 2 1.510602393065465e+00 1.510602393083641e+00 1.81766e-11 3.64876e-10 3 -7.614620821719484e-01 -7.614620821381097e-01 3.38387e-11 2.83169e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -8.437653245382437e-01 -8.437653245419481e-01 3.70437e-12 6.57968e-10 2 -9.043358242344779e-01 -9.043358242718961e-01 3.74182e-11 9.09355e-11 3 9.070043228183091e-01 9.070043227984775e-01 1.98316e-11 7.72046e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.055605804670751e+00 3.055605804679575e+00 8.82361e-12 2.42849e-10 2 5.472387993213195e+00 5.472387993208223e+00 4.97202e-12 1.11377e-10 3 -1.975364751193457e+00 -1.975364751143497e+00 4.99603e-11 1.32843e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.469871901922721e+00 -1.469871901928101e+00 5.37992e-12 1.34401e-10 2 -1.047679789640499e+00 -1.047679789637984e+00 2.51532e-12 5.54560e-10 3 -1.849168408860407e+00 -1.849168408860740e+00 3.33067e-13 1.82334e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.081230519416182e+00 1.081230519405313e+00 1.08689e-11 3.50897e-11 2 1.491076714592499e-01 1.491076714621622e-01 2.91228e-12 8.02288e-10 3 6.561262996432120e-01 6.561262996385797e-01 4.63229e-12 2.63268e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.487898803171644e+00 -1.487898803180387e+00 8.74367e-12 1.17215e-08 * 2 -2.352373359033834e+00 -2.352373359006522e+00 2.73115e-11 1.34692e-10 3 -1.843859272016033e+00 -1.843859272091032e+00 7.49987e-11 3.77438e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.138980129228679e+00 1.138980129221079e+00 7.60014e-12 1.77323e-10 2 -2.496474424570243e+00 -2.496474424582151e+00 1.19078e-11 6.93836e-11 3 -4.610172279072119e-01 -4.610172278684407e-01 3.87713e-11 1.70649e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.852231308975103e+00 -1.852231308884613e+00 9.04903e-11 1.40807e-08 * 2 1.596086858947928e+00 1.596086858988843e+00 4.09155e-11 3.58023e-10 3 -6.430931524606298e-01 -6.430931524495398e-01 1.10900e-11 8.01369e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -9.976103815193375e-01 -9.976103815404385e-01 2.11010e-11 8.13511e-11 2 1.161360591771407e+00 1.161360591758186e+00 1.32210e-11 5.67017e-09 * 3 1.115341230704610e+00 1.115341230717368e+00 1.27574e-11 9.12818e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 1.210838693841468e+00 1.210838693701531e+00 1.39937e-10 1.24408e-10 2 -4.049726968194887e+00 -4.049726968161043e+00 3.38440e-11 5.45567e-10 3 2.305775223491652e+00 2.305775223443192e+00 4.84608e-11 3.53351e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -8.598305970478501e-01 -8.598305970387732e-01 9.07696e-12 2.45696e-10 2 9.611355886564801e-01 9.611355886387021e-01 1.77780e-11 4.66251e-10 3 -7.194959153637158e-01 -7.194959153403974e-01 2.33185e-11 9.78388e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 5.448627484628410e-01 5.448627483919937e-01 7.08473e-11 4.28894e-10 2 -2.495309511398589e+00 -2.495309511460187e+00 6.15983e-11 5.08714e-10 3 9.659461732101997e-01 9.659461732019443e-01 8.25540e-12 4.24887e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.036204141017979e+00 1.036204141040289e+00 2.23104e-11 7.99548e-10 2 7.843935645883605e-01 7.843935646134408e-01 2.50803e-11 6.12641e-09 * 3 -2.452028462171758e-01 -2.452028462100912e-01 7.08453e-12 2.81635e-09 * ----------------------------------------------------------------------------------------------------- 26 Al 1 5.780555308713538e-01 5.780555309101288e-01 3.87751e-11 3.67618e-11 2 -4.440950322570483e-01 -4.440950322793084e-01 2.22601e-11 4.79684e-10 3 8.855603350946231e-01 8.855603350980332e-01 3.41016e-12 4.90372e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.599301236507969e+00 -1.599301236470153e+00 3.78164e-11 5.34876e-10 2 1.706722899312332e+00 1.706722899255073e+00 5.72593e-11 5.71971e-10 3 1.252687805176554e+00 1.252687805164584e+00 1.19704e-11 2.71356e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 8.158932512488686e-01 8.158932512270779e-01 2.17907e-11 2.96671e-10 2 -9.673042400850071e-01 -9.673042401081228e-01 2.31156e-11 5.09313e-10 3 -8.363567852777010e-01 -8.363567852609196e-01 1.67814e-11 2.23010e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -9.431477593720150e-01 -9.431477593705184e-01 1.49658e-12 3.16590e-10 2 4.153523628325172e+00 4.153523628431079e+00 1.05907e-10 9.45196e-10 3 -2.538827708686731e+00 -2.538827708681304e+00 5.42721e-12 1.37825e-08 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 6.165345031903422e-01 6.165345031985463e-01 8.20410e-12 1.32356e-10 2 -8.312443300267028e-01 -8.312443300093487e-01 1.73541e-11 1.73386e-10 3 1.626116805181171e+00 1.626116805181435e+00 2.64233e-13 3.31537e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.905222738852626e+00 1.905222738852144e+00 4.81615e-13 7.69469e-11 2 1.566260419001929e+00 1.566260418955472e+00 4.64575e-11 2.58408e-09 * 3 1.015318382153422e+00 1.015318382155708e+00 2.28573e-12 1.92983e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 6.333091397199688e-01 6.333091396764334e-01 4.35354e-11 3.48737e-09 * 2 -6.639686209109905e-01 -6.639686209341153e-01 2.31248e-11 9.38384e-09 * 3 1.243904353607639e-01 1.243904353507575e-01 1.00064e-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 = ----------------------- = 2.23127e-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.