!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_PunYamakovMishin_2015_NiCo__MO_010613863288_000 Supported species : Co 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 = Co | a0 = 3.56422233582 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 2.500968698710577e-01 2.500968697855931e-01 8.54646e-11 1.06239e-09 2 -2.709851953523385e-01 -2.709851953671045e-01 1.47660e-11 6.39879e-10 3 -7.366960676639935e-01 -7.366960675937163e-01 7.02772e-11 4.14389e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 -2.349953548441342e+00 -2.349953548542131e+00 1.00789e-10 2.09631e-10 2 4.786922716825956e+00 4.786922716924695e+00 9.87388e-11 5.34757e-10 3 3.764665299504980e-01 3.764665299258073e-01 2.46906e-11 1.49351e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 1.056419699248461e+00 1.056419699219268e+00 2.91933e-11 2.10920e-10 2 -1.475746928374295e-01 -1.475746928777840e-01 4.03546e-11 1.49211e-09 3 1.321102016014038e+00 1.321102015942017e+00 7.20208e-11 3.19689e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 1.015207554046053e+00 1.015207554163974e+00 1.17921e-10 3.38253e-10 2 1.816662819484105e+00 1.816662819663234e+00 1.79129e-10 1.69643e-08 * 3 1.582596781344780e+00 1.582596781163011e+00 1.81769e-10 1.03822e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 3.121532820573701e+00 3.121532820558178e+00 1.55223e-11 2.16567e-10 2 -2.144254803421639e+00 -2.144254803458479e+00 3.68403e-11 2.91664e-09 3 9.386719823043569e-01 9.386719822983367e-01 6.02018e-12 7.73016e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -1.184548647228698e+00 -1.184548647146695e+00 8.20031e-11 8.85102e-10 2 1.105524180330531e+00 1.105524180344307e+00 1.37756e-11 3.67329e-10 3 1.132974445059548e+00 1.132974444884084e+00 1.75464e-10 2.15121e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 5.099710332322599e-01 5.099710331704220e-01 6.18379e-11 1.64450e-09 2 -7.204838059887289e+00 -7.204838059887743e+00 4.53859e-13 2.10828e-09 3 -9.213782402522687e+00 -9.213782402466814e+00 5.58735e-11 1.92034e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 -4.568068645894519e+00 -4.568068646068758e+00 1.74239e-10 9.71482e-10 2 -2.705164679016568e+00 -2.705164678959515e+00 5.70535e-11 5.40906e-10 3 -3.410785619320670e+00 -3.410785619251869e+00 6.88010e-11 7.00362e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.207842840147630e+00 1.207842840127396e+00 2.02340e-11 3.61662e-10 2 -2.393211940804913e+00 -2.393211940843171e+00 3.82578e-11 1.78890e-09 3 -7.256332301908383e-01 -7.256332299006572e-01 2.90181e-10 5.39140e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -1.483233542345309e+00 -1.483233542321504e+00 2.38047e-11 3.86891e-10 2 -1.937955422708787e-02 -1.937955429727590e-02 7.01880e-11 3.75593e-10 3 -2.005593520359277e+00 -2.005593520408135e+00 4.88578e-11 8.82105e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 4.572824390702172e+00 4.572824390567944e+00 1.34228e-10 1.21326e-09 2 -3.492747575853718e+00 -3.492747575885211e+00 3.14935e-11 5.15814e-11 3 -4.307649701217312e+00 -4.307649701119474e+00 9.78382e-11 1.17818e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.583668394997965e-01 -1.583668394856647e-01 1.41318e-11 1.78448e-10 2 3.179572322527095e+00 3.179572322586255e+00 5.91598e-11 2.08274e-10 3 4.428789119203847e-01 4.428789119067184e-01 1.36663e-11 2.63953e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 -7.770082418395242e+00 -7.770082418443240e+00 4.79972e-11 6.28811e-10 2 -7.580712395719769e+00 -7.580712395742365e+00 2.25961e-11 1.04941e-09 3 -7.538127137169363e+00 -7.538127136831023e+00 3.38340e-10 9.61541e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 3.204240728849634e+00 3.204240728918035e+00 6.84008e-11 3.39976e-10 2 4.941846218604917e+00 4.941846218643179e+00 3.82618e-11 2.36122e-10 3 -1.571159929071917e+00 -1.571159929252729e+00 1.80812e-10 7.64613e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 7.218236499982403e+00 7.218236499760643e+00 2.21760e-10 6.35119e-10 2 -4.898357327285015e+00 -4.898357327306777e+00 2.17621e-11 1.10281e-09 3 3.256363213560613e+00 3.256363213594099e+00 3.34861e-11 1.24749e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 4.947921486227552e-01 4.947921487875763e-01 1.64821e-10 6.37629e-10 2 4.399135772718038e+00 4.399135772753230e+00 3.51914e-11 4.28867e-10 3 4.130561540273074e+00 4.130561540245258e+00 2.78160e-11 3.81682e-08 * ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.652620421851093e+00 -1.652620421790286e+00 6.08065e-11 2.61697e-09 2 -1.309925102142987e+00 -1.309925102118701e+00 2.42857e-11 3.04902e-10 3 -3.238511876695169e+00 -3.238511876486931e+00 2.08238e-10 1.27363e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 2.230804877441884e+00 2.230804877722202e+00 2.80318e-10 1.17277e-09 2 3.410698368126291e+00 3.410698368170860e+00 4.45688e-11 4.72400e-10 3 -4.560057488683975e-01 -4.560057491392330e-01 2.70836e-10 5.14727e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 2.959357187750443e+00 2.959357187583034e+00 1.67409e-10 4.08919e-09 * 2 -2.202820992900075e+00 -2.202820992855142e+00 4.49325e-11 1.52936e-09 3 5.619604103567567e-01 5.619604101080042e-01 2.48752e-10 6.49886e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.083317212042173e+00 -1.083317211944947e+00 9.72258e-11 7.67571e-10 2 4.321270622844762e+00 4.321270622826688e+00 1.80735e-11 4.31995e-10 3 7.632198519506475e-01 7.632198519921429e-01 4.14955e-11 6.07690e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 -4.070778968794606e+00 -4.070778968855149e+00 6.05427e-11 2.18441e-09 2 2.148578829789370e-01 2.148578830625355e-01 8.35985e-11 1.75314e-09 3 1.597362891746449e+00 1.597362891801723e+00 5.52745e-11 8.34880e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 2.578410451698232e+00 2.578410451697728e+00 5.03597e-13 3.02582e-10 2 8.157089175093063e+00 8.157089175112285e+00 1.92220e-11 5.24661e-10 3 7.216053317524753e+00 7.216053317413969e+00 1.10783e-10 3.72449e-10 ----------------------------------------------------------------------------------------------------- 23 Co 1 -3.880764481745314e-01 -3.880764479304246e-01 2.44107e-10 5.92725e-10 2 6.140944374697848e-01 6.140944375469647e-01 7.71799e-11 7.92465e-10 3 1.072876786598960e-01 1.072876787559314e-01 9.60354e-11 2.96515e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 5.846152600518849e-01 5.846152606169077e-01 5.65023e-10 7.56047e-10 2 2.024300258284857e+00 2.024300258660424e+00 3.75566e-10 1.02145e-09 3 -1.215821602922103e+00 -1.215821602918011e+00 4.09206e-12 6.69689e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 -5.327752009610275e+00 -5.327752009553581e+00 5.66933e-11 1.41466e-10 2 -3.567346576843420e+00 -3.567346576956840e+00 1.13420e-10 2.51496e-09 3 6.641567377212864e+00 6.641567377030897e+00 1.81966e-10 6.36151e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 -2.926774041156137e+00 -2.926774041099014e+00 5.71232e-11 2.45259e-10 2 3.670929239904822e+00 3.670929239916695e+00 1.18732e-11 4.10131e-10 3 -6.591148724500124e+00 -6.591148724325664e+00 1.74460e-10 8.54107e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 6.075859304163043e+00 6.075859304115567e+00 4.74758e-11 2.59657e-08 * 2 -1.137348241654991e+01 -1.137348241637394e+01 1.75969e-10 8.32397e-10 3 1.626405368020796e+00 1.626405368294380e+00 2.73584e-10 3.01809e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -6.495240888979431e+00 -6.495240888919967e+00 5.94644e-11 6.31791e-10 2 5.789965192958318e+00 5.789965192775076e+00 1.83242e-10 1.07758e-09 3 -4.366231523983485e-01 -4.366231526816672e-01 2.83319e-10 8.08811e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 -4.874198539352543e+00 -4.874198539340782e+00 1.17613e-11 1.23553e-09 2 -2.875332061495557e+00 -2.875332061403843e+00 9.17146e-11 5.14595e-10 3 2.947370154738786e+00 2.947370154946974e+00 2.08189e-10 5.25219e-10 ----------------------------------------------------------------------------------------------------- 30 Co 1 2.200227507685597e+00 2.200227507731788e+00 4.61915e-11 1.03960e-09 2 5.515360888598335e+00 5.515360888420062e+00 1.78273e-10 1.33548e-09 3 8.040289104698574e-01 8.040289102838123e-01 1.86045e-10 1.05227e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 1.076456012441680e+00 1.076456012335190e+00 1.06490e-10 3.59061e-09 * 2 -3.504604602616539e+00 -3.504604602610400e+00 6.13953e-12 4.41827e-10 3 1.798335565688517e+00 1.798335565749448e+00 6.09301e-11 1.46106e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 3.976116985256801e+00 3.976116985333620e+00 7.68190e-11 3.60722e-10 2 1.742507880204446e+00 1.742507880045039e+00 1.59406e-10 3.75538e-09 * 3 4.202331766103588e+00 4.202331766009933e+00 9.36549e-11 9.83446e-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 dicontinuities. Maximum error obtained for particle = 10, direction = 2: |F_model - F_numer| error = ----------------------- = 3.62176e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.52000045776 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.640982370548559e-01 2.640982372260577e-01 1.71202e-10 8.14005e-10 2 5.760567802751926e-01 5.760567804235456e-01 1.48353e-10 1.15310e-09 3 -2.107481713065244e-01 -2.107481709199972e-01 3.86527e-10 6.68350e-09 * ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.298980305755982e-01 3.298980304583966e-01 1.17202e-10 8.82587e-10 2 -1.583407252435820e+00 -1.583407252372172e+00 6.36480e-11 6.53418e-09 * 3 -1.697698234917860e-01 -1.697698234125893e-01 7.91968e-11 5.05002e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.715013523971354e+00 1.715013523569473e+00 4.01881e-10 8.58614e-10 2 -6.442454231543465e-01 -6.442454232670823e-01 1.12736e-10 2.19961e-09 3 1.289809957473542e+00 1.289809957475754e+00 2.21223e-12 2.69635e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.614941995374785e+00 -1.614941995405982e+00 3.11966e-11 3.99516e-11 2 1.722915343764563e+00 1.722915343838871e+00 7.43083e-11 1.02005e-09 3 1.018010211600731e+00 1.018010211559456e+00 4.12750e-11 1.08779e-08 * ----------------------------------------------------------------------------------------------------- 5 Ni 1 7.916564414328303e-01 7.916564414544048e-01 2.15745e-11 7.19624e-10 2 8.987793217850613e-01 8.987793217839307e-01 1.13054e-12 2.93452e-10 3 2.367902331271695e-01 2.367902331393551e-01 1.21857e-11 5.46253e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -4.715495630999889e-01 -4.715495632228105e-01 1.22822e-10 1.28882e-09 2 -3.989275167765056e-01 -3.989275167316628e-01 4.48428e-11 9.79839e-10 3 4.484563533156835e-01 4.484563533788765e-01 6.31930e-11 8.65294e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.022081328601212e+00 -1.022081328433186e+00 1.68027e-10 1.22239e-09 2 8.442067106976514e-01 8.442067105931582e-01 1.04493e-10 2.10287e-10 3 -4.511744933388859e-01 -4.511744932800769e-01 5.88090e-11 4.32858e-09 * ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.436829252942218e+00 1.436829252976536e+00 3.43181e-11 1.34572e-09 2 -4.258331978617907e-01 -4.258331977576545e-01 1.04136e-10 7.72588e-10 3 -5.621793452361941e-01 -5.621793454584996e-01 2.22306e-10 5.56772e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -6.620813001634074e-01 -6.620813000680280e-01 9.53794e-11 4.44050e-10 2 -1.844638352124499e+00 -1.844638352284632e+00 1.60133e-10 1.05477e-09 3 2.176849521589223e-01 2.176849521809502e-01 2.20279e-11 7.15867e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.948243845997048e+00 1.948243846043112e+00 4.60647e-11 8.59599e-10 2 7.265169222359896e-01 7.265169221431824e-01 9.28072e-11 1.89512e-10 3 7.386626419672714e-01 7.386626419507065e-01 1.65649e-11 7.25300e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.594693588937209e-01 -2.594693592195674e-01 3.25846e-10 3.43188e-09 2 1.889550403992883e+00 1.889550403801721e+00 1.91162e-10 6.33589e-10 3 -1.430464176357012e+00 -1.430464176385506e+00 2.84941e-11 1.43928e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.562136145436924e-02 -4.562136135063911e-02 1.03730e-10 2.29565e-10 2 -1.657501238791748e-01 -1.657501235836173e-01 2.95557e-10 5.79480e-10 3 1.324845667763077e+00 1.324845667601661e+00 1.61416e-10 5.14114e-09 * ----------------------------------------------------------------------------------------------------- 13 Ni 1 9.367211473827580e-01 9.367211470897973e-01 2.92961e-10 9.20774e-10 2 7.553150323084079e-01 7.553150323929081e-01 8.45002e-11 1.18615e-09 3 1.226933627629132e+00 1.226933627758123e+00 1.28991e-10 3.27477e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.708564159447857e-01 -1.708564159955593e-01 5.07736e-11 5.81335e-10 2 -1.064364535832580e+00 -1.064364535811483e+00 2.10971e-11 1.34158e-08 * 3 3.422455326718840e-02 3.422455310998412e-02 1.57204e-10 9.83509e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.124606438030020e+00 -1.124606437813047e+00 2.16973e-10 7.97268e-10 2 -1.370312496707666e-01 -1.370312497136437e-01 4.28772e-11 9.95098e-10 3 4.391662625434713e-01 4.391662625694187e-01 2.59474e-11 1.17917e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.609803303211246e+00 -1.609803303128192e+00 8.30538e-11 5.10271e-10 2 -1.162886687562795e+00 -1.162886687734589e+00 1.71794e-10 1.13279e-10 3 7.214719264960601e-01 7.214719265831315e-01 8.70715e-11 3.37953e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.591481828181016e-03 9.591481933567578e-03 1.05387e-10 4.32122e-10 2 9.133123007921022e-01 9.133123009340064e-01 1.41904e-10 1.82577e-10 3 -8.239731440079755e-01 -8.239731440674828e-01 5.95073e-11 5.71917e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -2.008320242858324e+00 -2.008320242854012e+00 4.31122e-12 8.91349e-10 2 -1.720711675611084e+00 -1.720711675603675e+00 7.40941e-12 9.51510e-09 * 3 1.067021638486394e+00 1.067021638393403e+00 9.29916e-11 1.79482e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.649826457216898e-01 -1.649826456762683e-01 4.54214e-11 4.19633e-11 2 7.295742708583424e-01 7.295742707658348e-01 9.25076e-11 5.38453e-10 3 8.593897180371218e-01 8.593897182073741e-01 1.70252e-10 2.12319e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 1.489662801241871e+00 1.489662801288929e+00 4.70575e-11 6.07045e-10 2 1.453130183336770e-02 1.453130167315692e-02 1.60211e-10 1.36254e-09 3 -7.786331724537771e-01 -7.786331724145112e-01 3.92658e-11 5.48193e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.217080613278666e+00 -1.217080613481613e+00 2.02947e-10 1.21136e-09 2 4.788720715261591e-01 4.788720716266493e-01 1.00490e-10 4.21991e-10 3 -2.201180348525102e+00 -2.201180348582943e+00 5.78408e-11 2.31160e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -4.329643446151932e-01 -4.329643447048450e-01 8.96517e-11 7.06388e-10 2 1.803672382547340e+00 1.803672382617164e+00 6.98241e-11 1.37468e-09 3 -2.048742750006819e+00 -2.048742749983731e+00 2.30873e-11 2.79201e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 6.674914127202427e-01 6.674914126626537e-01 5.75890e-11 6.05183e-10 2 -9.319664513808145e-01 -9.319664514071213e-01 2.63068e-11 8.85466e-10 3 1.928189725318046e+00 1.928189725344364e+00 2.63181e-11 1.57476e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.209920745839055e+00 1.209920745583951e+00 2.55104e-10 1.23353e-09 2 -1.765094700065339e+00 -1.765094699980948e+00 8.43914e-11 2.08218e-09 3 8.644430724627925e-01 8.644430724721536e-01 9.36107e-12 7.42449e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 7.121008378552546e-01 7.121008377262357e-01 1.29019e-10 9.11535e-10 2 -7.353319934964099e-01 -7.353319936382090e-01 1.41799e-10 4.33121e-10 3 -1.033307965605948e+00 -1.033307965606447e+00 4.99822e-13 2.91094e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 7.553223805309253e-01 7.553223802215407e-01 3.09385e-10 9.11923e-10 2 -5.564295567152252e-01 -5.564295567209823e-01 5.75706e-12 3.74317e-10 3 9.025876835130866e-01 9.025876835962535e-01 8.31669e-11 1.85742e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -3.153388191890233e+00 -3.153388191948379e+00 5.81464e-11 3.91023e-09 * 2 1.693169573905647e+00 1.693169574138583e+00 2.32936e-10 7.01081e-10 3 8.247816623392754e-01 8.247816623103300e-01 2.89454e-11 5.11138e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.021496082158797e+00 1.021496082154985e+00 3.81228e-12 5.40129e-10 2 -5.655283383885522e-01 -5.655283385033582e-01 1.14806e-10 1.52374e-09 3 -6.532220510087232e-01 -6.532220509495323e-01 5.91909e-11 7.01109e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 9.361458901568578e-01 9.361458901042322e-01 5.26256e-11 5.94914e-10 2 1.169988712042078e+00 1.169988712229306e+00 1.87228e-10 1.45179e-09 3 -3.616323137301854e+00 -3.616323137281106e+00 2.07478e-11 1.48903e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -2.723872942111324e-01 -2.723872941330826e-01 7.80498e-11 1.99106e-10 2 4.707379232551012e-01 4.707379231950047e-01 6.00965e-11 7.77102e-10 3 -1.268027345489692e+00 -1.268027345593924e+00 1.04232e-10 5.81313e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.005346533612160e+00 2.005346533589508e+00 2.26517e-11 1.12186e-09 2 -1.992063395874924e+00 -1.992063395793078e+00 8.18459e-11 1.08544e-10 3 9.290442284326446e-01 9.290442284263805e-01 6.26410e-12 2.03530e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.999404247951234e+00 -1.999404248008906e+00 5.76716e-11 7.36921e-10 2 1.007011399010743e+00 1.007011398979009e+00 3.17342e-11 9.93584e-09 * 3 1.762318081986840e-01 1.762318081848767e-01 1.38073e-11 7.48222e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 1.10252e-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. MIXED STRUCTURE -- Species = Co Ni | a0 = 3.49983546817 | (Configuration in file "config-CoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.856022797517056e+01 -1.856022797533102e+01 1.60455e-10 4.40785e-10 2 -2.587521674048333e+01 -2.587521674031452e+01 1.68807e-10 9.54323e-10 3 4.338405400172568e+00 4.338405400213091e+00 4.05231e-11 4.57105e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 2.127009535296457e+01 2.127009535298323e+01 1.86660e-11 1.35847e-09 2 2.592490941585481e+01 2.592490941550096e+01 3.53854e-10 1.50480e-09 3 -5.085061711198995e+00 -5.085061711234445e+00 3.54499e-11 8.01839e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 2.205517252677895e+00 2.205517252741521e+00 6.36251e-11 1.48654e-10 2 6.419778043933818e-01 6.419778044109468e-01 1.75649e-11 9.37606e-10 3 -1.488948532543154e+00 -1.488948532501289e+00 4.18652e-11 1.47352e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 4.396944422695704e-01 4.396944423873476e-01 1.17777e-10 4.23561e-10 2 -7.887135165105513e+00 -7.887135164831272e+00 2.74241e-10 1.81887e-09 3 8.492367744308346e+00 8.492367744385705e+00 7.73586e-11 3.06184e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 -5.923760926591988e+00 -5.923760926600374e+00 8.38618e-12 1.67353e-09 2 -6.903548355808162e+00 -6.903548355787041e+00 2.11218e-11 9.59364e-10 3 -1.864344845160574e+00 -1.864344845163186e+00 2.61191e-12 2.37511e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 6.014345684483225e+00 6.014345684710076e+00 2.26851e-10 1.36726e-09 2 4.785952359008665e+00 4.785952359418810e+00 4.10146e-10 8.86558e-10 3 -1.081684577252236e+00 -1.081684577269326e+00 1.70897e-11 3.29432e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 -1.168055927413810e+00 -1.168055927576295e+00 1.62485e-10 9.08908e-10 2 -1.097199028541125e+00 -1.097199028405726e+00 1.35400e-10 5.80315e-10 3 -8.952014577558254e-01 -8.952014578148036e-01 5.89783e-11 8.09480e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -1.827949776586903e+00 -1.827949776776021e+00 1.89118e-10 2.06448e-10 2 -2.294586276546163e+00 -2.294586276299136e+00 2.47027e-10 1.77797e-09 3 6.081468643870717e+00 6.081468644126110e+00 2.55393e-10 4.84207e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 -5.134746152550608e-01 -5.134746152602973e-01 5.23648e-12 8.85259e-10 2 7.253940321783545e+00 7.253940321897615e+00 1.14071e-10 4.31634e-09 3 -6.506616203523727e+00 -6.506616203468332e+00 5.53948e-11 1.45701e-09 ----------------------------------------------------------------------------------------------------- 10 Co 1 -4.033813844468486e+00 -4.033813844329399e+00 1.39087e-10 7.26903e-10 2 4.602377428529617e+00 4.602377428509065e+00 2.05516e-11 2.13267e-10 3 -5.867357076879512e-01 -5.867357078368460e-01 1.48895e-10 1.38171e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -4.673826815436654e+00 -4.673826815605680e+00 1.69026e-10 1.37720e-09 2 -5.558450234805187e+00 -5.558450234832394e+00 2.72076e-11 2.10435e-09 3 -2.440939818646539e+00 -2.440939818847829e+00 2.01291e-10 7.20641e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 1.976222396269277e-01 1.976222396345708e-01 7.64319e-12 3.23717e-09 2 1.632881354100364e+00 1.632881354288474e+00 1.88111e-10 2.36778e-09 3 -1.300866152135973e+00 -1.300866152296079e+00 1.60106e-10 5.37654e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 6.104107485385738e+00 6.104107485270676e+00 1.15062e-10 9.16441e-10 2 -2.534844156729150e+00 -2.534844156569581e+00 1.59569e-10 4.33355e-10 3 -4.831006106300570e+00 -4.831006105670852e+00 6.29718e-10 8.90664e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.038139705521500e+00 -1.038139705586138e+00 6.46385e-11 5.85922e-10 2 -9.725086369096144e-01 -9.725086371157592e-01 2.06145e-10 8.12869e-10 3 9.070531407388778e-01 9.070531408101573e-01 7.12795e-11 3.48845e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.096822723359758e+00 4.096822722932836e+00 4.26922e-10 2.24061e-09 2 4.390794315338312e+01 4.390794315308229e+01 3.00822e-10 1.47691e-09 3 -4.887119088975572e+01 -4.887119088947881e+01 2.76906e-10 2.29327e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.917900883810850e+00 1.917900883811792e+00 9.41469e-13 8.12998e-10 2 4.123925431665717e-01 4.123925427736985e-01 3.92873e-10 1.05552e-09 3 -2.606960269297488e-01 -2.606960269933372e-01 6.35884e-11 2.08912e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.100530718495234e+00 -2.100530718530685e+00 3.54503e-11 3.01215e-10 2 4.016430597677556e-01 4.016430597621231e-01 5.63255e-12 2.42741e-10 3 3.086967829945038e-01 3.086967829326001e-01 6.19038e-11 7.02396e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 4.531716847688838e+00 4.531716847706853e+00 1.80158e-11 1.95181e-10 2 -4.697592999372496e+01 -4.697592999358817e+01 1.36787e-10 8.62229e-10 3 -6.333311543460050e+01 -6.333311543463563e+01 3.51292e-11 2.51032e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -4.691388378272857e-01 -4.691388377810596e-01 4.62261e-11 1.23431e-08 * 2 -1.011155232647405e+01 -1.011155232656539e+01 9.13385e-11 9.04285e-10 3 9.464638667059901e+00 9.464638666689201e+00 3.70701e-10 8.55072e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.731108273670818e+00 -1.731108273711914e+00 4.10960e-11 9.88678e-10 2 1.586638209481903e+00 1.586638209499175e+00 1.72720e-11 5.35492e-09 * 3 -5.906106308973025e-02 -5.906106305956283e-02 3.01674e-11 3.35993e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.797966139940783e-01 -2.797966139768304e-01 1.72479e-11 3.64084e-10 2 -7.618796717446724e-01 -7.618796716938304e-01 5.08420e-11 1.12329e-09 3 -2.271208617246488e+00 -2.271208617258485e+00 1.19975e-11 9.36854e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 4.537146099828689e+00 4.537146099873819e+00 4.51301e-11 2.16848e-09 2 -4.132691568883959e+01 -4.132691568892162e+01 8.20251e-11 7.70171e-10 3 4.259274217356026e+01 4.259274217308602e+01 4.74245e-10 2.69036e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.659009321820112e+00 2.659009321819431e+00 6.81233e-13 6.79349e-10 2 -1.823680051818811e+00 -1.823680051623370e+00 1.95441e-10 1.14089e-09 3 -1.863062725785156e-01 -1.863062722506398e-01 3.27876e-10 5.23838e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.781685732697574e+00 -1.781685732663234e+00 3.43399e-11 4.56455e-10 2 4.116261562378591e+00 4.116261562322840e+00 5.57510e-11 4.67953e-10 3 1.135360268152922e+00 1.135360268036921e+00 1.16001e-10 1.36787e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 -3.154724940806747e+00 -3.154724940847272e+00 4.05254e-11 1.41467e-09 2 -4.284242781919326e+00 -4.284242781977927e+00 5.86011e-11 1.42299e-09 3 2.709462587619126e-01 2.709462588084857e-01 4.65731e-11 2.38172e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 1.772939798361671e+00 1.772939798242726e+00 1.18945e-10 7.12470e-11 2 7.570232953448278e+00 7.570232953465953e+00 1.76756e-11 1.47661e-09 3 5.683472401936259e+00 5.683472402125902e+00 1.89643e-10 4.88787e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 4.524522764099299e+01 4.524522764091785e+01 7.51399e-11 8.46647e-10 2 4.801195790766501e+00 4.801195790904437e+00 1.37936e-10 3.74401e-09 3 4.591476900523921e+01 4.591476900487374e+01 3.65468e-10 6.22350e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -4.545367394600093e+01 -4.545367394573560e+01 2.65324e-10 5.47466e-10 2 5.085625781464224e+01 5.085625781469678e+01 5.45342e-11 2.73297e-09 3 8.041850660458165e+00 8.041850660420049e+00 3.81153e-11 1.11407e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -6.914774939168875e+00 -6.914774939158263e+00 1.06120e-11 2.36781e-09 2 7.926466082507873e-01 7.926466082850790e-01 3.42918e-11 7.88376e-10 3 8.721641310557793e+00 8.721641310537228e+00 2.05649e-11 5.23626e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.638669645775893e-01 1.638669645935306e-01 1.59413e-11 6.82389e-10 2 7.910721515991029e-01 7.910721516126634e-01 1.35605e-11 1.48331e-09 3 -2.480496351007896e+00 -2.480496351344109e+00 3.36212e-10 4.06357e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 8.849026272576965e-02 8.849026262533004e-02 1.00440e-10 5.27090e-10 2 -2.352428045755582e+00 -2.352428045831370e+00 7.57878e-11 7.94532e-10 3 7.949722672710448e-01 7.949722673345241e-01 6.34793e-11 4.65801e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.619819411467686e+00 -1.619819411479571e+00 1.18843e-11 6.94689e-10 2 6.817946246500354e-01 6.817946245756958e-01 7.43395e-11 1.98106e-10 3 7.950950423316616e-01 7.950950423912124e-01 5.95508e-11 3.67435e-08 * ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 1.75988e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.10252e-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 1.10252e-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.