!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WuTrinkle_2009_CuAg__MO_270337113239_005 Supported species : Ag Cu 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 = Ag | a0 = 4.09006881714 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.769358574092159e-01 2.769358574501458e-01 4.09299e-11 3.48334e-10 2 -3.739307913598134e-04 -3.739309551443210e-04 1.63785e-10 2.48396e-10 3 -3.118647507932018e-01 -3.118647508041635e-01 1.09617e-11 1.17730e-09 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.249572054970291e-01 -4.249572056221227e-01 1.25094e-10 1.75471e-09 2 4.099909430376773e-01 4.099909430504584e-01 1.27811e-11 2.85195e-10 3 7.018929184852332e-01 7.018929183411430e-01 1.44090e-10 8.77203e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.537828706238920e+00 2.537828706218808e+00 2.01128e-11 2.84217e-08 * 2 2.077016970440977e-01 2.077016969972158e-01 4.68819e-11 2.22225e-10 3 -1.947201206130802e+00 -1.947201206123501e+00 7.30060e-12 1.16154e-09 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.383604492821581e-01 5.383604496575412e-01 3.75383e-10 1.90238e-09 2 5.596743727401178e-01 5.596743727393220e-01 7.95808e-13 2.75492e-10 3 5.490889065134004e-01 5.490889065437073e-01 3.03070e-11 8.17355e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.749403146940600e-01 1.749403151909695e-01 4.96909e-10 1.48517e-09 2 2.497312750105420e-01 2.497312750234904e-01 1.29484e-11 1.67831e-10 3 5.877868279565618e-01 5.877868279131554e-01 4.34064e-11 6.35663e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.989805684685864e-01 -6.989805686111327e-01 1.42546e-10 9.61654e-10 2 4.669463342786276e-01 4.669463342644177e-01 1.42099e-11 2.79820e-08 * 3 4.618341694134643e-01 4.618341693706583e-01 4.28060e-11 3.05959e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131232495785617e-01 5.131232493635248e-01 2.15037e-10 3.39857e-09 2 -2.246545262965681e+00 -2.246545262925576e+00 4.01053e-11 1.19314e-09 3 -2.486823495657781e+00 -2.486823495711738e+00 5.39573e-11 1.19484e-09 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694180870102381e+00 -1.694180870081319e+00 2.10618e-11 2.20484e-09 2 -1.334713626809580e+00 -1.334713626669846e+00 1.39734e-10 9.56967e-10 3 -6.868058610320075e-01 -6.868058611685339e-01 1.36526e-10 2.33790e-09 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.181677517837729e+00 -1.181677517885839e+00 4.81091e-11 3.51981e-10 2 -2.261524093083716e+00 -2.261524093307628e+00 2.23912e-10 2.44044e-10 3 -2.333599362261660e+00 -2.333599362385566e+00 1.23906e-10 2.52458e-09 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.252950878329370e-01 -6.252950878659139e-01 3.29770e-11 5.85198e-10 2 1.849124137773597e+00 1.849124137779303e+00 5.70588e-12 3.97077e-10 3 -1.675223146819740e+00 -1.675223145838389e+00 9.81351e-10 2.57374e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.624833997376381e-01 1.624833991750438e-01 5.62594e-10 2.14183e-10 2 -1.915290929915060e+00 -1.915290930588673e+00 6.73612e-10 2.06737e-07 * 3 2.215256155080437e+00 2.215256155563475e+00 4.83038e-10 9.03079e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.551144326909973e-02 3.551144395159294e-02 6.82493e-10 3.64243e-09 2 1.655087831869294e+00 1.655087831843012e+00 2.62821e-11 1.78256e-10 3 1.403891276662393e+00 1.403891276958580e+00 2.96187e-10 8.88825e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.522924339094229e-01 -9.522924347410476e-01 8.31625e-10 5.83384e-09 2 -2.272357024296936e+00 -2.272357024227448e+00 6.94889e-11 3.43405e-09 3 -3.082115056458624e+00 -3.082115056361622e+00 9.70024e-11 5.99335e-09 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.435696754194102e-01 2.435696757513263e-01 3.31916e-10 5.76178e-10 2 8.125347338682242e-01 8.125347338639529e-01 4.27125e-12 1.32290e-10 3 -2.070147237018795e-01 -2.070147236628869e-01 3.89926e-11 7.97063e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.918343679834746e+00 2.918343683208630e+00 3.37388e-09 9.43025e-09 * 2 -2.632101162247590e-01 -2.632101172190927e-01 9.94334e-10 5.94493e-11 3 1.772492135967896e+00 1.772492135394623e+00 5.73273e-10 7.02351e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200155449098048e+00 1.200155450396720e+00 1.29867e-09 1.72208e-08 * 2 2.243754774812640e+00 2.243754774739679e+00 7.29607e-11 1.21034e-08 * 3 1.549338425374692e+00 1.549338424432771e+00 9.41921e-10 2.17750e-08 * ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.986575087618152e+00 -1.986575087718338e+00 1.00186e-10 1.27784e-09 2 5.010175155998736e-02 5.010175174194054e-02 1.81953e-10 9.85782e-10 3 2.145497688946375e+00 2.145497688871091e+00 7.52838e-11 9.21625e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.700383809301196e-01 7.700383812806962e-01 3.50577e-10 1.90656e-09 2 7.823890755337487e-01 7.823890739179208e-01 1.61583e-09 1.52522e-08 * 3 2.662257764346088e-01 2.662257758555277e-01 5.79081e-10 2.06630e-09 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.355451959779612e-01 1.355451960324858e-01 5.45246e-11 1.71934e-09 2 6.862109833481704e-01 6.862109832413140e-01 1.06856e-10 1.40991e-09 3 -7.215170744316355e-01 -7.215170744225144e-01 9.12104e-12 6.23263e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.412859475298790e-01 7.412859476545033e-01 1.24624e-10 2.31352e-10 2 1.374510858972489e-01 1.374510859563473e-01 5.90984e-11 2.60942e-10 3 -7.460616905722394e-01 -7.460616906162402e-01 4.40008e-11 2.66030e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.194796404848050e+00 -1.194796404567754e+00 2.80296e-10 2.95701e-09 2 2.797873146062535e-01 2.797873146912708e-01 8.50173e-11 2.20280e-08 * 3 9.224574356916769e-01 9.224574356542068e-01 3.74701e-11 4.91541e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.048480749115069e-01 3.048480752338690e-01 3.22362e-10 4.57684e-10 2 2.206002750347254e+00 2.206002750452548e+00 1.05294e-10 9.77477e-10 3 2.377016454383116e+00 2.377016454527007e+00 1.43891e-10 3.66573e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.092299582986478e-01 -6.092299582303146e-01 6.83332e-11 6.02328e-10 2 5.067552627481702e-01 5.067552626672893e-01 8.08809e-11 7.95169e-10 3 -5.450818040611538e-01 -5.450818039138196e-01 1.47334e-10 2.05682e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.579349084797163e-03 9.579348892621959e-03 1.92175e-10 8.09231e-10 2 1.180876021267186e-01 1.180876022681614e-01 1.41443e-10 1.07283e-07 * 3 -8.185862032524208e-01 -8.185862033954296e-01 1.43009e-10 9.88880e-10 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.928952449419745e-01 -7.928952449778578e-01 3.58833e-11 8.24962e-10 2 -8.587257507823958e-01 -8.587257508102758e-01 2.78800e-11 2.13826e-10 3 -2.824244732414877e-01 -2.824244730888529e-01 1.52635e-10 4.28993e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077545896913320e+00 -1.077545897842954e+00 9.29634e-10 6.59187e-09 2 1.732804214366918e+00 1.732804214394529e+00 2.76104e-11 2.80524e-10 3 -2.083419993984835e+00 -2.083419991763100e+00 2.22174e-09 2.41788e-08 * ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306126866332290e+00 1.306126866201115e+00 1.31175e-10 2.38572e-09 2 -3.771752091972048e+00 -3.771752090185637e+00 1.78641e-09 1.69187e-09 3 1.649217315112387e+00 1.649217315023181e+00 8.92053e-11 2.46257e-09 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.137761823780695e+00 -1.137761823779964e+00 7.31415e-13 2.05866e-10 2 1.145733568382891e+00 1.145733568394526e+00 1.16356e-11 5.76426e-11 3 -1.840849969766268e-01 -1.840849969443083e-01 3.23185e-11 4.07102e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.744965237911383e-01 -2.744965250853337e-01 1.29420e-09 1.31375e-08 * 2 -8.511681342111865e-01 -8.511681341227701e-01 8.84164e-11 2.91559e-10 3 9.850111538672645e-01 9.850111540479110e-01 1.80646e-10 1.83813e-08 * ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.667059260618369e-01 -5.667059258720323e-01 1.89805e-10 3.48125e-10 2 -3.621489446697565e-02 -3.621489450108515e-02 3.41095e-11 6.07779e-10 3 -5.181845994012104e-01 -5.181845995107252e-01 1.09515e-10 1.83809e-09 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.946458562209537e-01 1.946458481542526e-01 8.06670e-09 5.37861e-09 2 -1.134695703169666e+00 -1.134695703191650e+00 2.19846e-11 2.08754e-10 3 1.091697361126713e-01 1.091697356414568e-01 4.71215e-10 1.06880e-08 * ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.154068654352534e+00 1.154068654410944e+00 5.84104e-11 6.39076e-10 2 8.467018493371874e-01 8.467018493080063e-01 2.91811e-11 1.64970e-10 3 9.338320627751292e-01 9.338320628762221e-01 1.01093e-10 1.07427e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 4.38007e-07 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 = Cu | a0 = 3.49212741852 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 6.239028936909414e-01 6.239028935105362e-01 1.80405e-10 1.03205e-09 2 7.099276637419423e-01 7.099276641008407e-01 3.58898e-10 1.28803e-08 3 7.864618563876742e-01 7.864618563798370e-01 7.83718e-12 1.04073e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.623573112027096e+00 -1.623573111668309e+00 3.58786e-10 2.15349e-09 2 -1.301489234532913e+00 -1.301489236401973e+00 1.86906e-09 7.14703e-09 3 3.672321251080197e-01 3.672321251563522e-01 4.83326e-11 6.21433e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.007062744326120e-01 2.007062752215506e-01 7.88939e-10 6.56581e-09 2 8.572586181314152e-01 8.572586175041210e-01 6.27294e-10 8.87163e-09 3 -3.793985747014859e-01 -3.793985780097654e-01 3.30828e-09 5.79616e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 5.268814193920475e-01 5.268814194685504e-01 7.65029e-11 2.11336e-09 2 -4.716125593513877e-01 -4.716125594813966e-01 1.30009e-10 1.23124e-09 3 2.277531579502563e-02 2.277531592437480e-02 1.29349e-10 5.08396e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -3.898735830759049e-01 -3.898735836669381e-01 5.91033e-10 3.73240e-09 2 5.068069774042202e-01 5.068069767606230e-01 6.43597e-10 1.14533e-08 3 8.542720515742562e-01 8.542720516516142e-01 7.73580e-11 2.56296e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.121854254605783e-01 -5.121854259913372e-01 5.30759e-10 1.62735e-09 2 4.583873105466032e-01 4.583873105736330e-01 2.70298e-11 9.53391e-10 3 3.405399827776596e-01 3.405399828272259e-01 4.95663e-11 4.72701e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -4.424598910567144e-01 -4.424598897507533e-01 1.30596e-09 1.68148e-09 2 3.880640844977159e-01 3.880640844719471e-01 2.57688e-11 3.12255e-09 3 9.989243646043906e-02 9.989243699878797e-02 5.38349e-10 1.16189e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -8.109048306467510e-01 -8.109048305297202e-01 1.17031e-10 1.52844e-09 2 1.435914991985769e+00 1.435914991497673e+00 4.88095e-10 5.30622e-09 3 -2.869994925143148e+00 -2.869994925872165e+00 7.29018e-10 7.64846e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 5.397964082160333e-01 5.397964087710087e-01 5.54975e-10 8.25331e-10 2 -4.341221292935200e-01 -4.341221292910955e-01 2.42445e-12 3.31649e-09 3 6.846573662543481e-01 6.846573666536605e-01 3.99312e-10 2.33314e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 4.384302090228445e-01 4.384302104223853e-01 1.39954e-09 5.17150e-09 2 -6.913260365533227e-01 -6.913260367275912e-01 1.74268e-10 1.81431e-09 3 6.796427546428054e-01 6.796427544811610e-01 1.61644e-10 2.03016e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 8.558641763044070e-01 8.558641763510488e-01 4.66418e-11 2.09571e-09 2 6.113667693686460e-01 6.113667694636509e-01 9.50049e-11 2.55889e-09 3 -2.644126351164224e-01 -2.644126349282849e-01 1.88137e-10 2.21654e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 4.038948570272585e-01 4.038948568507871e-01 1.76471e-10 1.87664e-09 2 -7.037216157019111e-01 -7.037216158251718e-01 1.23261e-10 9.67242e-10 3 4.342381277455074e-01 4.342381280655587e-01 3.20051e-10 5.87793e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 5.463720356368792e-01 5.463720352755811e-01 3.61298e-10 6.52870e-10 2 1.356476900208925e+00 1.356476899200734e+00 1.00819e-09 2.78303e-09 3 -4.386390524161711e-01 -4.386390520373151e-01 3.78856e-10 6.55761e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.854518956988568e-01 -7.854518964765512e-01 7.77694e-10 3.72196e-10 2 -1.030301770091637e+00 -1.030301769604349e+00 4.87287e-10 1.45390e-09 3 9.013250396303699e-01 9.013250398004490e-01 1.70079e-10 4.43943e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.053428560259767e+00 2.053428560383685e+00 1.23917e-10 2.96024e-09 2 -5.542435124616069e-01 -5.542435123486823e-01 1.12925e-10 9.12663e-11 3 1.955155644099492e-01 1.955155643685504e-01 4.13988e-11 2.76609e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.095162233759384e+00 -1.095162233693645e+00 6.57392e-11 3.74661e-09 2 1.706171573625815e+00 1.706171573655666e+00 2.98508e-11 1.21196e-08 3 -5.997876788755258e-01 -5.997876787416362e-01 1.33890e-10 2.73137e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 5.790492427098389e-01 5.790492427113471e-01 1.50813e-12 4.51239e-09 2 9.500471702579965e-01 9.500471697717102e-01 4.86286e-10 4.21403e-09 3 1.806560915464040e-01 1.806560909248049e-01 6.21599e-10 2.83467e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.448796863925936e-01 -2.448796860430424e-01 3.49551e-10 4.50899e-09 2 -4.603760097643724e-01 -4.603760095049879e-01 2.59384e-10 1.27113e-08 3 -1.752561743914733e-01 -1.752561724317118e-01 1.95976e-09 4.68876e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -3.917267832974485e-01 -3.917267832785388e-01 1.89098e-11 4.52951e-09 2 4.483958906813711e-01 4.483958904153916e-01 2.65980e-10 2.93591e-09 3 -8.572186820182197e-01 -8.572186818453167e-01 1.72903e-10 6.30696e-07 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.737007794957970e-01 7.737007796236727e-01 1.27876e-10 1.14448e-09 2 3.563301077081039e-02 3.563301052033988e-02 2.50471e-10 6.72195e-09 3 -7.818203532399765e-01 -7.818203531925514e-01 4.74251e-11 4.23326e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -7.173172940376351e-01 -7.173172852704696e-01 8.76717e-09 3.11742e-09 2 -3.372438589024451e+00 -3.372438589327380e+00 3.02929e-10 4.29089e-09 3 1.696467795688467e+00 1.696467794064528e+00 1.62394e-09 4.45273e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.260862425550928e+00 3.260862425434587e+00 1.16341e-10 1.19780e-08 2 -3.701454727513055e-01 -3.701454730044355e-01 2.53130e-10 3.41650e-09 3 -1.185311452479683e+00 -1.185311453782724e+00 1.30304e-09 1.58761e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.807764258022473e-01 -7.807764255330829e-01 2.69164e-10 6.37096e-09 2 7.523596364448037e-01 7.523596364451268e-01 3.23075e-13 7.87391e-08 * 3 -8.471180366270222e-01 -8.471180359489346e-01 6.78088e-10 1.00116e-08 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.215722429573753e+00 -1.215722429373445e+00 2.00308e-10 3.10692e-09 2 5.669738188900338e-01 5.669738186494904e-01 2.40543e-10 2.57194e-09 3 2.064456581300379e+00 2.064456581325600e+00 2.52216e-11 1.21252e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 6.283853974151272e-01 6.283853972622924e-01 1.52835e-10 4.01509e-09 2 4.171945200120833e-03 4.171945440628115e-03 2.40507e-10 2.48071e-09 3 2.722471558994172e-01 2.722471558496614e-01 4.97558e-11 1.40971e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 4.526459644121195e-01 4.526459644654819e-01 5.33624e-11 6.59439e-09 2 -3.547958894290231e-01 -3.547958905356320e-01 1.10661e-09 7.22337e-09 3 -3.301607017899815e+00 -3.301607019229668e+00 1.32985e-09 5.52839e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -8.217495093569336e-01 -8.217495097241058e-01 3.67172e-10 2.35791e-09 2 -8.607816245616100e-01 -8.607816251322561e-01 5.70646e-10 2.17510e-09 3 -4.076330268287410e-01 -4.076330282919356e-01 1.46319e-09 4.02741e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.317150292071971e+00 -1.317150291908244e+00 1.63727e-10 4.47349e-08 * 2 -7.026083522522387e-01 -7.026083522856347e-01 3.33960e-11 4.33998e-10 3 1.053734694137283e+00 1.053734695022793e+00 8.85510e-10 7.28548e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.360754806584350e+00 -1.360754805614976e+00 9.69375e-10 1.66920e-09 2 1.021564789447569e+00 1.021564789244435e+00 2.03134e-10 9.81230e-09 3 1.129081666752938e+00 1.129081666329525e+00 4.23413e-10 6.57366e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -8.767307434372132e-01 -8.767307446405936e-01 1.20338e-09 1.08779e-09 2 -7.699231577809951e-01 -7.699231579049329e-01 1.23938e-10 6.53566e-10 3 -2.107584699262869e-01 -2.107584700407876e-01 1.14501e-10 2.28983e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -6.278211714208222e-01 -6.278211716717507e-01 2.50929e-10 5.00200e-09 2 2.890782194563504e-01 2.890782195001818e-01 4.38314e-11 2.74295e-09 3 -1.071771234422733e-01 -1.071771234931325e-01 5.08592e-11 4.31821e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 2.130319470133651e+00 2.130319467582787e+00 2.55086e-09 4.38761e-08 * 2 -2.071341710981309e-02 -2.071341686560759e-02 2.44205e-10 6.15191e-09 3 6.629365969953003e-01 6.629365952338746e-01 1.76143e-09 1.78700e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 5.76487e-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 = Ag Cu | a0 = 3.72890619909 | (Configuration in file "config-AgCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 8.056759854467050e-01 8.056759854447402e-01 1.96487e-12 8.44921e-10 2 1.034062520354654e+00 1.034062520319821e+00 3.48332e-11 1.42384e-10 3 8.953113533859669e-01 8.953113532783454e-01 1.07621e-10 1.28493e-09 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -9.802738492407884e-01 -9.802738493181973e-01 7.74089e-11 4.28088e-09 2 -1.073812171508678e+00 -1.073812171476323e+00 3.23543e-11 3.41869e-08 * 3 -1.006178875416240e+00 -1.006178875500898e+00 8.46581e-11 1.76363e-09 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -1.061409873503902e+00 -1.061409873718561e+00 2.14659e-10 1.37693e-09 2 -1.319461259615604e+00 -1.319461259681219e+00 6.56144e-11 4.10701e-10 3 -7.027602208925428e-01 -7.027602207095730e-01 1.82970e-10 1.42144e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -5.470454242733632e-01 -5.470454240128056e-01 2.60558e-10 3.39573e-09 2 -2.052392870798142e+00 -2.052392870913447e+00 1.15305e-10 1.75005e-09 3 7.263405170801043e-02 7.263405169391417e-02 1.40963e-11 9.56582e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.976536976504785e-01 1.976536975866993e-01 6.37791e-11 3.72400e-09 2 1.060755516557075e-01 1.060755525009133e-01 8.45206e-10 1.71816e-09 3 7.972816663061225e-01 7.972816663110184e-01 4.89586e-12 1.76097e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.591937939934379e-01 -8.591937937010310e-01 2.92407e-10 3.25310e-09 2 5.535087717886482e-01 5.535087763796509e-01 4.59100e-09 5.63101e-09 3 1.271980303149165e+00 1.271980303239777e+00 9.06120e-11 4.61561e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -8.596494231897022e-01 -8.596494230246101e-01 1.65092e-10 2.35686e-08 * 2 9.897399421514679e-01 9.897399425181913e-01 3.66723e-10 2.43346e-09 3 -5.710159647153485e-02 -5.710159669098290e-02 2.19448e-10 1.07436e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 1.344118880283699e+00 1.344118882063383e+00 1.77968e-09 4.02169e-09 2 1.007525445237283e+00 1.007525445802623e+00 5.65340e-10 2.39917e-09 3 1.598930433113866e-01 1.598930428837684e-01 4.27618e-10 3.74760e-09 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.997438231609270e-01 -1.997438231577188e-01 3.20827e-12 2.13215e-09 2 -1.156814051363011e+00 -1.156814052476115e+00 1.11310e-09 3.80612e-08 * 3 -1.849449791752015e+00 -1.849449791681437e+00 7.05780e-11 4.60527e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -2.871490619144818e+00 -2.871490619268080e+00 1.23263e-10 1.17228e-09 2 2.710875966016450e-01 2.710875966505643e-01 4.89193e-11 2.02286e-09 3 -4.096959754819197e+00 -4.096959754774439e+00 4.47580e-11 1.39345e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 2.512809208733341e+00 2.512809208444263e+00 2.89079e-10 4.44311e-09 2 -3.279517755850621e+00 -3.279517755784007e+00 6.66143e-11 1.23651e-09 3 8.792448493832285e-03 8.792447709290621e-03 7.84542e-10 6.44450e-09 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.848710944937011e+00 -1.848710944668060e+00 2.68951e-10 1.68706e-09 2 3.741143808224261e+00 3.741143808247161e+00 2.29003e-11 4.22988e-09 3 1.189193395866955e+00 1.189193395935338e+00 6.83826e-11 5.70302e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.514255450800331e+00 1.514255451404213e+00 6.03881e-10 6.18764e-09 2 5.344422070610733e-01 5.344422072403137e-01 1.79240e-10 9.54099e-10 3 2.198416638568039e-01 2.198416634658671e-01 3.90937e-10 1.30454e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -9.771238989048766e-01 -9.771238988702123e-01 3.46643e-11 1.30553e-09 2 -9.448675574618208e-01 -9.448675580702791e-01 6.08458e-10 4.55003e-09 3 8.737955624092090e-01 8.737955625323819e-01 1.23173e-10 6.48016e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -6.085018761692963e-01 -6.085018752857980e-01 8.83498e-10 8.60208e-10 2 -2.254411122784620e+00 -2.254411122598378e+00 1.86242e-10 7.02387e-09 3 -1.590008313954276e+00 -1.590008313923412e+00 3.08646e-11 9.44267e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 4.554142706566797e+00 4.554142706018446e+00 5.48351e-10 2.03697e-09 2 1.549821017646720e+00 1.549821017970153e+00 3.23433e-10 1.09491e-08 3 2.153879328851011e+00 2.153879329346355e+00 4.95344e-10 1.77057e-06 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.353905630270807e+00 1.353905630325616e+00 5.48093e-11 2.57939e-09 2 1.238951971899367e+00 1.238951971844073e+00 5.52942e-11 1.05328e-09 3 1.572726733627884e-01 1.572726733945701e-01 3.17817e-11 2.85693e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.484129657945073e+00 -1.484129659217953e+00 1.27288e-09 3.04379e-09 2 5.987477701739283e-01 5.987477705831409e-01 4.09213e-10 6.77232e-09 3 -6.862434416402073e-01 -6.862434415444133e-01 9.57940e-11 1.43102e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -3.339585744004421e-01 -3.339585744793203e-01 7.88782e-11 1.06559e-09 2 8.937394799283388e-01 8.937394799299151e-01 1.57629e-12 4.92941e-09 3 -7.980326268766357e-01 -7.980326272189837e-01 3.42348e-10 7.69700e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.661114680740670e-01 1.661114679468907e-01 1.27176e-10 8.93411e-10 2 -9.166582683087495e-01 -9.166582679845808e-01 3.24169e-10 1.68844e-09 3 -6.360380574632116e-01 -6.360380575144241e-01 5.12125e-11 5.99347e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.126087051085071e+00 -1.126087051097247e+00 1.21758e-11 4.11524e-08 * 2 -4.167693113903089e+00 -4.167693113871061e+00 3.20277e-11 1.17493e-09 3 -6.866499989246895e-01 -6.866499985695917e-01 3.55098e-10 4.23860e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 2.184134433711038e+00 2.184134433712733e+00 1.69509e-12 6.69597e-09 2 2.130146892614016e+00 2.130146892539318e+00 7.46980e-11 1.36780e-09 3 -6.741362875442358e-01 -6.741362875125534e-01 3.16824e-11 1.35913e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.151788941978592e-01 -6.151788947761455e-01 5.78286e-10 2.17000e-09 2 7.217761524965606e-01 7.217761526209837e-01 1.24423e-10 1.90925e-09 3 -8.330483438280113e-01 -8.330483436360725e-01 1.91939e-10 2.77626e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 3.745827926759040e-01 3.745827924262738e-01 2.49630e-10 4.38795e-09 2 -9.262146028483754e-01 -9.262146027237407e-01 1.24635e-10 7.55036e-10 3 3.623322870616938e+00 3.623322870776799e+00 1.59861e-10 1.04353e-09 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -3.047782000591856e+00 -3.047782000719658e+00 1.27802e-10 5.46772e-10 2 -7.011005961421705e-01 -7.011005959498413e-01 1.92329e-10 1.14771e-09 3 1.463776623052844e+00 1.463776622834500e+00 2.18344e-10 3.22400e-09 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -5.877542033662086e-02 -5.877542000282844e-02 3.33792e-10 2.92455e-09 2 3.195615910294298e+00 3.195615910162305e+00 1.31993e-10 8.53085e-10 3 -3.626888474759967e+00 -3.626888474530491e+00 2.29476e-10 9.22018e-08 * ----------------------------------------------------------------------------------------------------- 27 Ag 1 2.157542921749602e+00 2.157542921728132e+00 2.14704e-11 2.79195e-09 2 -4.274666336475610e+00 -4.274666336064198e+00 4.11412e-10 4.78489e-09 3 2.828156479047069e+00 2.828156479357919e+00 3.10850e-10 6.27390e-09 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -2.534687629679912e+00 -2.534687629862444e+00 1.82533e-10 2.47478e-09 2 1.844373750209231e+00 1.844373750092556e+00 1.16675e-10 1.33166e-09 3 7.867717347061789e-01 7.867717348685423e-01 1.62363e-10 4.23522e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.199654465055511e+00 -1.199654465239108e+00 1.83597e-10 2.11209e-10 2 3.784785644462958e-01 3.784785652165002e-01 7.70204e-10 1.98301e-09 3 -2.409227945437988e+00 -2.409227945590323e+00 1.52335e-10 3.49707e-09 ----------------------------------------------------------------------------------------------------- 30 Ag 1 1.077493508812918e+00 1.077493508775629e+00 3.72895e-11 1.25240e-09 2 1.768200912698682e+00 1.768200912423640e+00 2.75042e-10 6.39625e-10 3 1.812540521021290e+00 1.812540521418940e+00 3.97651e-10 1.81454e-09 ----------------------------------------------------------------------------------------------------- 31 Ag 1 2.045894923883792e+00 2.045894923680361e+00 2.03431e-10 1.96104e-09 2 -3.753487954700145e-01 -3.753487953044267e-01 1.65588e-10 1.46268e-09 3 4.480846536089633e-01 4.480846531427060e-01 4.66257e-10 3.99141e-09 ----------------------------------------------------------------------------------------------------- 32 Ag 1 9.250756111509858e-01 9.250756110394549e-01 1.11531e-10 9.38865e-10 2 8.855202370483268e-01 8.855202370190333e-01 2.92936e-11 1.82769e-10 3 8.901953570262199e-01 8.901953573260861e-01 2.99866e-10 2.92884e-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 dicontinuities. Maximum error obtained for particle = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 8.92290e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.38007e-07 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 4.38007e-07 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.