!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Wu_Trinkle_CuAg__MO_270337113239_004 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 2.769358574092158e-01 2.769358574083434e-01 8.72413e-13 2.48558e-10 2 -3.739307913598658e-04 -3.739308520828207e-04 6.07230e-11 3.39114e-10 3 -3.118647507932019e-01 -3.118647509540935e-01 1.60892e-10 2.04390e-09 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.249572054970289e-01 -4.249572048356652e-01 6.61364e-10 1.29455e-09 2 4.099909430376772e-01 4.099909429980905e-01 3.95867e-11 1.73585e-10 3 7.018929184852331e-01 7.018929174380709e-01 1.04716e-09 1.41159e-09 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.537828706238920e+00 2.537828706107648e+00 1.31272e-10 2.81307e-08 * 2 2.077016970440978e-01 2.077016970802673e-01 3.61695e-11 8.06384e-10 3 -1.947201206130802e+00 -1.947201205936369e+00 1.94432e-10 6.50603e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.383604492821581e-01 5.383604483972030e-01 8.84955e-10 1.08329e-08 2 5.596743727401176e-01 5.596743728623914e-01 1.22274e-10 2.54351e-09 3 5.490889065134006e-01 5.490889078065927e-01 1.29319e-09 2.45219e-09 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.749403146940600e-01 1.749403151058998e-01 4.11840e-10 1.96898e-08 * 2 2.497312750105420e-01 2.497312750011677e-01 9.37436e-12 1.89987e-10 3 5.877868279565618e-01 5.877868299266977e-01 1.97014e-09 3.75384e-09 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.989805684685864e-01 -6.989805686705151e-01 2.01929e-10 1.87465e-10 2 4.669463342786277e-01 4.669463341865616e-01 9.20661e-11 1.46798e-10 3 4.618341694134642e-01 4.618341693498071e-01 6.36571e-11 1.14340e-09 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131232495785619e-01 5.131232498113346e-01 2.32773e-10 3.46883e-08 * 2 -2.246545262965681e+00 -2.246545262357341e+00 6.08340e-10 1.93548e-09 3 -2.486823495657782e+00 -2.486823496053935e+00 3.96153e-10 2.06751e-09 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694180870102381e+00 -1.694180869838462e+00 2.63919e-10 1.86715e-09 2 -1.334713626809580e+00 -1.334713626953706e+00 1.44126e-10 1.78421e-09 3 -6.868058610320074e-01 -6.868058616979930e-01 6.65986e-10 1.24803e-09 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.181677517837729e+00 -1.181677517667359e+00 1.70370e-10 3.94144e-09 2 -2.261524093083717e+00 -2.261524093108462e+00 2.47455e-11 2.51134e-09 3 -2.333599362261661e+00 -2.333599362157513e+00 1.04147e-10 3.12352e-09 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.252950878329370e-01 -6.252950885110926e-01 6.78156e-10 5.35566e-10 2 1.849124137773598e+00 1.849124137410488e+00 3.63109e-10 1.15262e-09 3 -1.675223146819740e+00 -1.675223147397621e+00 5.77881e-10 1.31638e-09 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.624833997376380e-01 1.624833999397648e-01 2.02127e-10 5.58995e-10 2 -1.915290929915061e+00 -1.915290929619747e+00 2.95314e-10 3.79607e-10 3 2.215256155080436e+00 2.215256154696410e+00 3.84026e-10 3.46289e-09 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.551144326909975e-02 3.551144297326596e-02 2.95834e-10 2.60569e-09 2 1.655087831869295e+00 1.655087831991186e+00 1.21892e-10 1.13136e-07 * 3 1.403891276662393e+00 1.403891276429160e+00 2.33233e-10 7.23843e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.522924339094226e-01 -9.522924336553817e-01 2.54041e-10 7.69863e-09 2 -2.272357024296936e+00 -2.272357024585747e+00 2.88811e-10 1.80989e-09 3 -3.082115056458624e+00 -3.082115055180322e+00 1.27830e-09 3.43883e-09 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.435696754194103e-01 2.435696753073513e-01 1.12059e-10 8.87342e-10 2 8.125347338682245e-01 8.125347338666312e-01 1.59328e-12 2.42256e-10 3 -2.070147237018794e-01 -2.070147240383826e-01 3.36503e-10 3.95895e-09 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.918343679834746e+00 2.918343679935983e+00 1.01237e-10 4.64405e-09 2 -2.632101162247590e-01 -2.632101173966934e-01 1.17193e-09 2.02058e-09 3 1.772492135967896e+00 1.772492134397909e+00 1.56999e-09 6.59409e-09 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200155449098048e+00 1.200155451387951e+00 2.28990e-09 9.78333e-09 2 2.243754774812639e+00 2.243754774807280e+00 5.35971e-12 3.06571e-09 3 1.549338425374692e+00 1.549338425729371e+00 3.54679e-10 6.17789e-08 * ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.986575087618152e+00 -1.986575087823715e+00 2.05563e-10 2.58646e-09 2 5.010175155998736e-02 5.010175139830899e-02 1.61678e-10 4.23320e-10 3 2.145497688946374e+00 2.145497688691865e+00 2.54509e-10 2.77918e-09 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.700383809301193e-01 7.700383810511611e-01 1.21042e-10 1.10041e-09 2 7.823890755337487e-01 7.823890724897948e-01 3.04395e-09 6.29522e-09 3 2.662257764346088e-01 2.662257707459572e-01 5.68865e-09 8.66829e-09 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.355451959779612e-01 1.355451959973337e-01 1.93724e-11 1.06073e-09 2 6.862109833481703e-01 6.862109844492110e-01 1.10104e-09 3.43166e-09 3 -7.215170744316355e-01 -7.215170744060633e-01 2.55722e-11 1.94262e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.412859475298791e-01 7.412859472540440e-01 2.75835e-10 1.64066e-09 2 1.374510858972490e-01 1.374510857457335e-01 1.51516e-10 7.17265e-10 3 -7.460616905722395e-01 -7.460616905632489e-01 8.99059e-12 2.60435e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.194796404848050e+00 -1.194796404837357e+00 1.06934e-11 2.88872e-10 2 2.797873146062536e-01 2.797873147237201e-01 1.17467e-10 9.33854e-10 3 9.224574356916768e-01 9.224574357595009e-01 6.78241e-11 3.12957e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.048480749115066e-01 3.048480750468949e-01 1.35388e-10 2.89190e-09 2 2.206002750347253e+00 2.206002750238253e+00 1.09000e-10 2.08998e-09 3 2.377016454383117e+00 2.377016454442031e+00 5.89142e-11 3.18999e-09 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.092299582986478e-01 -6.092299586012490e-01 3.02601e-10 2.09524e-09 2 5.067552627481701e-01 5.067552628716504e-01 1.23480e-10 2.33036e-10 3 -5.450818040611537e-01 -5.450818040294040e-01 3.17497e-11 1.23491e-09 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.579349084797179e-03 9.579349073453791e-03 1.13434e-11 1.22740e-09 2 1.180876021267185e-01 1.180876022039213e-01 7.72028e-11 1.07367e-07 * 3 -8.185862032524206e-01 -8.185862031209636e-01 1.31457e-10 1.64052e-09 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.928952449419744e-01 -7.928952450225357e-01 8.05613e-11 6.20704e-09 2 -8.587257507823957e-01 -8.587257508949397e-01 1.12544e-10 1.51517e-09 3 -2.824244732414877e-01 -2.824244730949811e-01 1.46507e-10 5.70403e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077545896913320e+00 -1.077545896752869e+00 1.60451e-10 6.54243e-09 2 1.732804214366918e+00 1.732804214499599e+00 1.32681e-10 1.72268e-09 3 -2.083419993984835e+00 -2.083419998055913e+00 4.07108e-09 1.09258e-08 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306126866332290e+00 1.306126866570096e+00 2.37806e-10 1.80721e-09 2 -3.771752091972048e+00 -3.771752093242419e+00 1.27037e-09 3.22417e-08 * 3 1.649217315112386e+00 1.649217313100872e+00 2.01151e-09 2.28994e-09 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.137761823780695e+00 -1.137761823802191e+00 2.14955e-11 1.26491e-10 2 1.145733568382891e+00 1.145733568339016e+00 4.38751e-11 5.24201e-10 3 -1.840849969766267e-01 -1.840849969794312e-01 2.80451e-12 2.45579e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.744965237911383e-01 -2.744965197561464e-01 4.03499e-09 1.20155e-08 2 -8.511681342111868e-01 -8.511681337719117e-01 4.39275e-10 2.02053e-09 3 9.850111538672651e-01 9.850111638575206e-01 9.99026e-09 5.85909e-09 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.667059260618370e-01 -5.667059261615802e-01 9.97432e-11 1.73007e-09 2 -3.621489446697559e-02 -3.621489449126848e-02 2.42929e-11 1.45374e-09 3 -5.181845994012104e-01 -5.181845994591071e-01 5.78967e-11 2.58624e-09 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.946458562209537e-01 1.946458590592527e-01 2.83830e-09 1.74740e-08 * 2 -1.134695703169665e+00 -1.134695703080384e+00 8.92815e-11 3.15824e-10 3 1.091697361126712e-01 1.091697335775421e-01 2.53513e-09 8.65295e-09 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.154068654352534e+00 1.154068654305472e+00 4.70615e-11 5.83660e-09 2 8.467018493371872e-01 8.467018491900132e-01 1.47174e-10 9.03043e-10 3 9.338320627751291e-01 9.338320628024674e-01 2.73384e-11 7.53410e-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 = 1, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.62391e-07 max{(|F_model|+|F_numer|)/2, 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 6.239028936909415e-01 6.239028938606536e-01 1.69712e-10 2.13981e-09 2 7.099276637419424e-01 7.099276634108166e-01 3.31126e-10 7.37661e-09 3 7.864618563876742e-01 7.864618565041175e-01 1.16443e-10 2.40785e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.623573112027096e+00 -1.623573111456621e+00 5.70475e-10 4.44603e-09 2 -1.301489234532913e+00 -1.301489239328756e+00 4.79584e-09 8.24708e-09 3 3.672321251080199e-01 3.672321252709668e-01 1.62947e-10 1.27153e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.007062744326121e-01 2.007062794181002e-01 4.98549e-09 6.75274e-09 2 8.572586181314155e-01 8.572586167379606e-01 1.39345e-09 2.96652e-09 3 -3.793985747014859e-01 -3.793985731697523e-01 1.53173e-09 2.42913e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 5.268814193920477e-01 5.268814191973493e-01 1.94698e-10 2.75244e-09 2 -4.716125593513876e-01 -4.716125596131072e-01 2.61720e-10 2.85254e-09 3 2.277531579502559e-02 2.277531512720119e-02 6.67824e-10 2.03337e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -3.898735830759051e-01 -3.898735847002872e-01 1.62438e-09 7.62157e-09 2 5.068069774042201e-01 5.068069783531900e-01 9.48970e-10 9.02426e-09 3 8.542720515742567e-01 8.542720513590936e-01 2.15163e-10 1.70926e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.121854254605783e-01 -5.121854254323761e-01 2.82022e-11 7.56984e-09 2 4.583873105466033e-01 4.583873105227408e-01 2.38624e-11 2.09461e-09 3 3.405399827776596e-01 3.405399827823510e-01 4.69141e-12 1.21061e-08 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -4.424598910567145e-01 -4.424598908408540e-01 2.15860e-10 2.27855e-09 2 3.880640844977160e-01 3.880640854267078e-01 9.28992e-10 1.41835e-08 3 9.989243646043899e-02 9.989243506668805e-02 1.39375e-09 4.90694e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -8.109048306467509e-01 -8.109048312499442e-01 6.03193e-10 1.13536e-08 2 1.435914991985769e+00 1.435914992636581e+00 6.50813e-10 1.26021e-08 3 -2.869994925143147e+00 -2.869994928861494e+00 3.71835e-09 4.90021e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 5.397964082160333e-01 5.397964077271767e-01 4.88857e-10 5.83636e-09 2 -4.341221292935199e-01 -4.341221285039611e-01 7.89559e-10 1.22024e-08 3 6.846573662543479e-01 6.846573662735058e-01 1.91579e-11 7.79545e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 4.384302090228444e-01 4.384302089932996e-01 2.95448e-11 1.97407e-08 2 -6.913260365533229e-01 -6.913260354955244e-01 1.05780e-09 1.01864e-06 * 3 6.796427546428054e-01 6.796427548034891e-01 1.60684e-10 8.23026e-08 * ----------------------------------------------------------------------------------------------------- 11 Cu 1 8.558641763044070e-01 8.558641761391010e-01 1.65306e-10 1.87385e-09 2 6.113667693686460e-01 6.113667693492251e-01 1.94209e-11 5.64420e-09 3 -2.644126351164223e-01 -2.644126355222799e-01 4.05858e-10 2.93570e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 4.038948570272584e-01 4.038948560414073e-01 9.85851e-10 4.98150e-07 * 2 -7.037216157019108e-01 -7.037216157869188e-01 8.50080e-11 3.14222e-09 3 4.342381277455073e-01 4.342381283354593e-01 5.89952e-10 7.54481e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 5.463720356368795e-01 5.463720356979787e-01 6.10991e-11 1.04845e-08 2 1.356476900208926e+00 1.356476899547179e+00 6.61748e-10 6.30978e-09 3 -4.386390524161710e-01 -4.386390528965669e-01 4.80396e-10 4.17736e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.854518956988565e-01 -7.854518936704949e-01 2.02836e-09 4.97690e-09 2 -1.030301770091637e+00 -1.030301770106032e+00 1.43952e-11 6.92072e-09 3 9.013250396303699e-01 9.013250392244818e-01 4.05888e-10 7.22073e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.053428560259766e+00 2.053428560223296e+00 3.64708e-11 2.99988e-09 2 -5.542435124616064e-01 -5.542435129495626e-01 4.87956e-10 5.15411e-09 3 1.955155644099491e-01 1.955155646207353e-01 2.10786e-10 3.30912e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.095162233759384e+00 -1.095162233839484e+00 8.01006e-11 1.49593e-08 2 1.706171573625815e+00 1.706171573755685e+00 1.29870e-10 1.39684e-08 3 -5.997876788755258e-01 -5.997876788384299e-01 3.70959e-11 6.26221e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 5.790492427098388e-01 5.790492418046889e-01 9.05150e-10 1.70317e-08 2 9.500471702579962e-01 9.500471694917264e-01 7.66270e-10 5.15011e-10 3 1.806560915464040e-01 1.806560903994386e-01 1.14697e-09 5.71360e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.448796863925937e-01 -2.448796859479103e-01 4.44683e-10 3.40178e-09 2 -4.603760097643722e-01 -4.603760093207438e-01 4.43628e-10 2.55046e-08 3 -1.752561743914733e-01 -1.752561767318227e-01 2.34035e-09 9.36581e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -3.917267832974485e-01 -3.917267840712275e-01 7.73779e-10 2.10916e-09 2 4.483958906813713e-01 4.483958906405684e-01 4.08029e-11 1.30697e-08 3 -8.572186820182198e-01 -8.572186819515860e-01 6.66338e-11 6.30413e-07 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.737007794957970e-01 7.737007792662594e-01 2.29538e-10 2.65503e-09 2 3.563301077081029e-02 3.563301090496294e-02 1.34153e-10 7.84820e-09 3 -7.818203532399765e-01 -7.818203537736970e-01 5.33721e-10 4.49912e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -7.173172940376350e-01 -7.173172903667302e-01 3.67090e-09 5.23093e-09 2 -3.372438589024451e+00 -3.372438589071890e+00 4.74389e-11 3.83289e-09 3 1.696467795688468e+00 1.696467793554175e+00 2.13429e-09 6.74782e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.260862425550928e+00 3.260862426087226e+00 5.36298e-10 6.81716e-10 2 -3.701454727513054e-01 -3.701454728221540e-01 7.08485e-11 1.05689e-08 3 -1.185311452479683e+00 -1.185311452195497e+00 2.84186e-10 6.73878e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.807764258022473e-01 -7.807764260609745e-01 2.58727e-10 7.85458e-09 2 7.523596364448040e-01 7.523596363652960e-01 7.95080e-11 2.27672e-09 3 -8.471180366270222e-01 -8.471180373930101e-01 7.65988e-10 1.00978e-08 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.215722429573752e+00 -1.215722430637934e+00 1.06418e-09 4.31835e-09 2 5.669738188900338e-01 5.669738192187732e-01 3.28739e-10 1.14286e-09 3 2.064456581300379e+00 2.064456581294524e+00 5.85487e-12 7.74552e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 6.283853974151272e-01 6.283853977348740e-01 3.19747e-10 4.19119e-09 2 4.171945200120722e-03 4.171945620040178e-03 4.19919e-10 6.89705e-10 3 2.722471558994172e-01 2.722471562446113e-01 3.45194e-10 8.37090e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 4.526459644121192e-01 4.526459633475470e-01 1.06457e-09 4.12360e-09 2 -3.547958894290231e-01 -3.547958926927189e-01 3.26370e-09 2.29316e-08 3 -3.301607017899816e+00 -3.301607018188028e+00 2.88212e-10 1.20642e-08 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -8.217495093569335e-01 -8.217495093693098e-01 1.23763e-11 6.49353e-09 2 -8.607816245616100e-01 -8.607816258247957e-01 1.26319e-09 1.25782e-08 3 -4.076330268287409e-01 -4.076330266304136e-01 1.98327e-10 9.66767e-08 * ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.317150292071971e+00 -1.317150290904454e+00 1.16752e-09 4.20469e-08 * 2 -7.026083522522386e-01 -7.026083525897795e-01 3.37541e-10 7.77255e-10 3 1.053734694137283e+00 1.053734697074657e+00 2.93737e-09 7.99350e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.360754806584351e+00 -1.360754806456548e+00 1.27804e-10 1.39968e-08 2 1.021564789447568e+00 1.021564789347208e+00 1.00361e-10 6.06123e-09 3 1.129081666752938e+00 1.129081666469635e+00 2.83302e-10 8.40095e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -8.767307434372132e-01 -8.767307425247242e-01 9.12489e-10 3.15159e-09 2 -7.699231577809948e-01 -7.699231579846306e-01 2.03636e-10 1.32097e-09 3 -2.107584699262868e-01 -2.107584697150511e-01 2.11236e-10 6.23226e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -6.278211714208223e-01 -6.278211715292858e-01 1.08464e-10 7.10327e-10 2 2.890782194563504e-01 2.890782197570836e-01 3.00733e-10 8.05772e-10 3 -1.071771234422733e-01 -1.071771234852239e-01 4.29507e-11 2.07986e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 2.130319470133652e+00 2.130319469453354e+00 6.80298e-10 6.88213e-09 2 -2.071341710981299e-02 -2.071341626945718e-02 8.40356e-10 3.66217e-08 * 3 6.629365969953008e-01 6.629365949114931e-01 2.08381e-09 9.32832e-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 = --------------------------------- = 1.00653e-07 max{(|F_model|+|F_numer|)/2, 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 6.248860935555538e-01 7.643360641684469e-01 1.39450e-01 8.87463e-08 2 9.029034100423788e-01 1.004349562012553e+00 1.01446e-01 8.71087e-08 3 8.121009158907680e-01 9.050107703018098e-01 9.29099e-02 3.50883e-09 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -8.250973801268638e-01 -8.764426773547643e-01 5.13453e-02 5.47089e-06 2 -1.056604360020094e+00 -1.107612290172421e+00 5.10079e-02 7.88608e-09 3 -9.510465902433459e-01 -9.511172401472190e-01 7.06499e-05 1.98677e-09 ----------------------------------------------------------------------------------------------------- 3 Ag 1 3.209873692998919e-01 2.065224947127739e-01 1.14465e-01 8.96671e-06 2 -1.178908299603736e+00 -1.213329277648912e+00 3.44210e-02 7.18228e-06 3 -3.928144452520272e-01 -4.359127749110827e-01 4.30983e-02 2.81107e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -8.662470589834683e-01 -8.041207945417584e-01 6.21263e-02 2.80154e-07 2 -2.320245667261022e+00 -2.308561784655309e+00 1.16839e-02 5.55117e-06 3 -1.006845157030132e+00 -9.726352233387352e-01 3.42099e-02 2.23664e-05 * ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.231140799222775e-01 1.233279840948672e-01 2.13904e-04 7.80498e-06 2 1.964084770882300e-01 1.506823446387582e-01 4.57261e-02 4.32952e-06 3 9.356907957062803e-01 8.940910925644774e-01 4.15997e-02 3.15363e-07 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -8.546629447703769e-01 -8.698338956427514e-01 1.51710e-02 4.45874e-07 2 5.344117326833788e-01 5.374705035750643e-01 3.05877e-03 5.18556e-07 3 1.257212487902750e+00 1.263484274163289e+00 6.27179e-03 3.13166e-07 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -8.247446432592433e-01 -8.964194725245723e-01 7.16748e-02 3.45887e-06 2 9.902150877812280e-01 1.002840295514960e+00 1.26252e-02 1.60179e-09 3 -8.701059091421420e-02 -3.650137334896622e-02 5.05092e-02 2.89475e-07 ----------------------------------------------------------------------------------------------------- 8 Cu 1 9.574750117480297e-01 9.376997907296620e-01 1.97752e-02 2.75777e-09 2 5.109952671804839e-01 5.734307958323714e-01 6.24355e-02 5.26083e-06 3 1.397735122042804e-01 1.824718127496730e-01 4.26983e-02 7.44618e-09 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.864903919451510e-01 -1.972103648390387e-01 1.07200e-02 3.69485e-07 2 -1.145615562870777e+00 -1.130912453296950e+00 1.47031e-02 2.23772e-09 3 -1.818773866429743e+00 -1.850967529110654e+00 3.21937e-02 1.42643e-06 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -2.775489416249353e+00 -2.879055148936213e+00 1.03566e-01 1.69619e-05 * 2 3.089742601071762e-01 2.618695330047290e-01 4.71047e-02 2.31439e-09 3 -4.059193377372356e+00 -4.080541577164317e+00 2.13482e-02 1.47122e-09 ----------------------------------------------------------------------------------------------------- 11 Ag 1 2.323253885848533e+00 2.359676503701921e+00 3.64226e-02 4.38424e-09 2 -2.957358347058776e+00 -3.001193776296822e+00 4.38354e-02 3.89712e-09 3 2.227991541474511e-01 1.497425938604969e-01 7.30566e-02 3.25056e-09 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.830420753197589e+00 -1.821105317161321e+00 9.31544e-03 1.36686e-05 2 3.096889204858378e+00 3.100308005218053e+00 3.41880e-03 5.09823e-06 3 1.905933437900129e+00 1.897392614761898e+00 8.54082e-03 1.01083e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.566990657762392e+00 1.522108620111585e+00 4.48820e-02 3.29960e-09 2 5.169042303843251e-01 5.401830681162065e-01 2.32788e-02 1.61534e-05 * 3 1.680266825157615e-01 2.409042758183234e-01 7.28776e-02 5.26934e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -9.050544426763772e-01 -1.015048909617040e+00 1.09994e-01 4.45752e-10 2 -9.701900339225914e-01 -9.768175982112771e-01 6.62756e-03 3.11625e-08 3 7.633807895752767e-01 8.496812046126506e-01 8.63004e-02 7.83787e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -6.484413654424277e-01 -6.732190199945550e-01 2.47777e-02 1.45189e-07 2 -1.284439688329127e+00 -1.284903066760614e+00 4.63378e-04 4.68480e-06 3 -1.106570937712667e+00 -1.120412502141506e+00 1.38416e-02 2.26385e-09 ----------------------------------------------------------------------------------------------------- 16 Ag 1 5.237088391385273e+00 5.444068753884042e+00 2.06980e-01 6.43207e-08 2 1.603365236249940e+00 1.542100789694251e+00 6.12644e-02 5.60329e-06 3 2.515856070224419e+00 2.510445910724389e+00 5.41016e-03 3.67450e-06 ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.123923820883019e+00 1.186721018083818e+00 6.27972e-02 1.52309e-07 2 1.159095405688257e+00 1.187573528606967e+00 2.84781e-02 6.23408e-09 3 2.721415610747533e-01 2.235881301369219e-01 4.85534e-02 5.41172e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -1.101956435527902e+00 -1.100506772247304e+00 1.44966e-03 1.15563e-08 2 3.464374078699706e-01 3.774571397137382e-01 3.10197e-02 2.88283e-07 3 -6.733460601878994e-01 -6.533094386619261e-01 2.00366e-02 2.96200e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -3.666569665071588e-01 -3.029312186479432e-01 6.37257e-02 6.75746e-10 2 8.393920377621863e-01 8.875695172477757e-01 4.81775e-02 3.58254e-09 3 -7.409797012429314e-01 -7.797150682227026e-01 3.87354e-02 5.41375e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.016450354203321e-01 1.688444746111813e-01 6.71994e-02 3.11647e-09 2 -1.174710967875375e+00 -1.071527264600428e+00 1.03184e-01 6.03502e-09 3 -2.602747260639035e-01 -3.274580056201605e-01 6.71833e-02 1.13389e-09 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.736193469625561e+00 -1.637469603781883e+00 9.87239e-02 3.61222e-06 2 -4.104968976532496e+00 -4.134108391714538e+00 2.91394e-02 3.72238e-09 3 -1.283201369861540e+00 -1.230931675619216e+00 5.22697e-02 4.77375e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 2.196683898332207e+00 2.189493968973125e+00 7.18993e-03 4.62247e-09 2 2.053929412749132e+00 2.048545751542767e+00 5.38366e-03 3.81340e-07 3 -8.272626120512133e-01 -8.328686157977703e-01 5.60600e-03 7.92405e-06 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -3.691937851452748e-01 -5.098574754789377e-01 1.40664e-01 1.15605e-05 2 6.488953077311319e-01 7.088283928704237e-01 5.99331e-02 7.28513e-09 3 -6.168243512216314e-01 -7.051578835210739e-01 8.83335e-02 1.56340e-09 ----------------------------------------------------------------------------------------------------- 24 Ag 1 -5.904294191745856e-01 -5.723229991138430e-01 1.81064e-02 6.21628e-06 2 -1.459096868019377e+00 -1.533374265158828e+00 7.42774e-02 5.73913e-09 3 3.648787046599715e+00 3.625137211891181e+00 2.36498e-02 3.04808e-05 * ----------------------------------------------------------------------------------------------------- 25 Ag 1 -2.867129571457183e+00 -2.863356762804904e+00 3.77281e-03 1.04802e-08 2 8.872078919340637e-01 8.383392039462151e-01 4.88687e-02 1.13194e-08 3 1.640518371670016e+00 1.683673767925405e+00 4.31554e-02 2.09236e-05 * ----------------------------------------------------------------------------------------------------- 26 Ag 1 -7.765793384107431e-01 -7.757579678715758e-01 8.21371e-04 7.15665e-07 2 2.936934279953070e+00 2.938011299223851e+00 1.07702e-03 3.94069e-09 3 -3.551866216339959e+00 -3.559007315125515e+00 7.14110e-03 4.22110e-09 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.808784694427247e+00 1.760060568557090e+00 4.87241e-02 1.42846e-08 2 -3.927611274442683e+00 -4.023934218865038e+00 9.63229e-02 2.33548e-09 3 2.553343370420185e+00 2.547842930808583e+00 5.50044e-03 3.09099e-08 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -2.240235151174096e+00 -2.243665155707718e+00 3.43000e-03 8.32709e-09 2 1.700503053378771e+00 1.710506723157887e+00 1.00037e-02 2.52220e-07 3 3.752207287953627e-01 3.793064550242982e-01 4.08573e-03 2.78264e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -7.950586620950447e-01 -8.919226677891159e-01 9.68640e-02 5.05858e-09 2 5.818218073654290e-01 5.050564825127973e-01 7.67653e-02 5.58843e-06 3 -2.134906837061413e+00 -2.207511046151688e+00 7.26042e-02 2.87559e-06 ----------------------------------------------------------------------------------------------------- 30 Ag 1 4.708041887450163e-01 5.130302292714841e-01 4.22260e-02 6.37771e-06 2 7.319111654025950e-01 8.025742868360192e-01 7.06631e-02 1.47499e-08 3 7.026457930713157e-01 6.846839672608006e-01 1.79618e-02 6.36020e-09 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.901664272588562e+00 1.954301216152470e+00 5.26369e-02 3.97327e-09 2 8.419891895777687e-01 8.468197627980930e-01 4.83057e-03 2.76534e-09 3 2.252937822661392e-01 3.062089181148944e-01 8.09151e-02 6.88592e-06 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.802779795850062e+00 1.800054335465312e+00 2.72546e-03 1.55120e-09 2 1.905661801481620e-01 2.217479470532121e-01 3.11818e-02 2.79971e-09 3 1.372192339020371e+00 1.400377517145067e+00 2.81852e-02 5.10246e-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 = 7, direction = 3: |F_model - F_numer| error = --------------------------------- = 8.17884e-01 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.17884e-01 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 8.17884e-01 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. 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.