!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.090068817138672 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.769358574092063e-01 2.769358573811932e-01 2.80131e-11 2.58600e-10 2 -3.739307913650418e-04 -3.739307705751454e-04 2.07899e-11 1.98818e-10 3 -3.118647507932174e-01 -3.118647508442358e-01 5.10184e-11 1.31112e-09 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.249572054970259e-01 -4.249572060214700e-01 5.24444e-10 1.45081e-09 2 4.099909430376764e-01 4.099909430475859e-01 9.90946e-12 9.41698e-10 3 7.018929184852349e-01 7.018929176017207e-01 8.83514e-10 2.94761e-09 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.537828706238918e+00 2.537828706311669e+00 7.27516e-11 3.96153e-10 2 2.077016970441017e-01 2.077016970585353e-01 1.44336e-11 3.16669e-10 3 -1.947201206130774e+00 -1.947201206063498e+00 6.72762e-11 3.02499e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.383604492821606e-01 5.383604484576239e-01 8.24537e-10 1.56319e-09 2 5.596743727401194e-01 5.596743725944876e-01 1.45632e-10 9.52037e-10 3 5.490889065134088e-01 5.490889066707165e-01 1.57308e-10 1.25588e-09 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.749403146940569e-01 1.749403144337148e-01 2.60342e-10 1.95903e-09 2 2.497312750105415e-01 2.497312750090830e-01 1.45842e-12 2.09704e-10 3 5.877868279565607e-01 5.877868276607423e-01 2.95818e-10 2.18746e-09 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.989805684685833e-01 -6.989805682344162e-01 2.34167e-10 4.53865e-10 2 4.669463342786315e-01 4.669463342857692e-01 7.13768e-12 1.64133e-10 3 4.618341694134577e-01 4.618341693954630e-01 1.79947e-11 6.25753e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131232495785777e-01 5.131232506067803e-01 1.02820e-09 8.49062e-09 2 -2.246545262965675e+00 -2.246545262804085e+00 1.61590e-10 1.71430e-09 3 -2.486823495657765e+00 -2.486823495871545e+00 2.13780e-10 6.34233e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694180870102409e+00 -1.694180870158336e+00 5.59273e-11 5.85663e-08 * 2 -1.334713626809566e+00 -1.334713626746277e+00 6.32889e-11 2.21141e-09 3 -6.868058610319934e-01 -6.868058607797038e-01 2.52290e-10 8.78165e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.181677517837723e+00 -1.181677517907863e+00 7.01392e-11 4.41630e-10 2 -2.261524093083664e+00 -2.261524092940216e+00 1.43448e-10 3.60982e-10 3 -2.333599362261622e+00 -2.333599361948883e+00 3.12739e-10 9.60884e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.252950878329413e-01 -6.252950875220882e-01 3.10853e-10 1.31426e-10 2 1.849124137773578e+00 1.849124138244297e+00 4.70719e-10 4.51281e-10 3 -1.675223146819719e+00 -1.675223148037881e+00 1.21816e-09 1.18841e-09 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.624833997376617e-01 1.624833995236832e-01 2.13978e-10 1.18940e-09 2 -1.915290929915040e+00 -1.915290930312866e+00 3.97826e-10 4.49263e-09 3 2.215256155080443e+00 2.215256155711649e+00 6.31206e-10 3.00176e-09 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.551144326911281e-02 3.551144392388154e-02 6.54769e-10 1.28343e-09 2 1.655087831869251e+00 1.655087831882247e+00 1.29956e-11 5.77478e-10 3 1.403891276662346e+00 1.403891276424895e+00 2.37451e-10 8.65752e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.522924339094044e-01 -9.522924325796809e-01 1.32972e-09 1.01785e-08 2 -2.272357024296910e+00 -2.272357024150885e+00 1.46025e-10 7.35003e-10 3 -3.082115056458603e+00 -3.082115053989049e+00 2.46955e-09 3.74221e-09 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.435696754193910e-01 2.435696753834450e-01 3.59460e-11 1.57337e-10 2 8.125347338681886e-01 8.125347338737631e-01 5.57443e-12 6.75706e-10 3 -2.070147237018508e-01 -2.070147236936197e-01 8.23105e-12 1.59237e-09 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.918343679834742e+00 2.918343684469022e+00 4.63428e-09 5.40626e-09 2 -2.632101162247129e-01 -2.632101175401003e-01 1.31539e-09 9.57298e-10 3 1.772492135967850e+00 1.772492135157446e+00 8.10404e-10 4.79285e-09 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200155449098029e+00 1.200155448292974e+00 8.05055e-10 1.26172e-08 * 2 2.243754774812609e+00 2.243754774760653e+00 5.19562e-11 3.42558e-09 3 1.549338425374674e+00 1.549338424146764e+00 1.22791e-09 2.76803e-08 * ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.986575087618147e+00 -1.986575087198769e+00 4.19378e-10 4.57922e-09 2 5.010175155998434e-02 5.010175159693266e-02 3.69483e-11 3.51938e-08 * 3 2.145497688946358e+00 2.145497688936480e+00 9.87832e-12 9.19559e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.700383809301289e-01 7.700383809237263e-01 6.40255e-12 1.29503e-09 2 7.823890755337531e-01 7.823890749631617e-01 5.70591e-10 3.74610e-09 3 2.662257764345968e-01 2.662257748409417e-01 1.59366e-09 1.80055e-09 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.355451959779676e-01 1.355451960048918e-01 2.69242e-11 1.82844e-10 2 6.862109833481614e-01 6.862109831855109e-01 1.62651e-10 4.46359e-09 3 -7.215170744316295e-01 -7.215170743379214e-01 9.37080e-11 8.89570e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.412859475298701e-01 7.412859473886267e-01 1.41243e-10 5.23912e-10 2 1.374510858972547e-01 1.374510857885506e-01 1.08704e-10 9.02581e-10 3 -7.460616905722355e-01 -7.460616905226717e-01 4.95638e-11 4.64878e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.194796404848053e+00 -1.194796405152069e+00 3.04016e-10 2.14948e-09 2 2.797873146062542e-01 2.797873146201432e-01 1.38891e-11 1.38365e-10 3 9.224574356916821e-01 9.224574356541517e-01 3.75304e-11 7.77223e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.048480749115016e-01 3.048480748727397e-01 3.87619e-11 4.42815e-10 2 2.206002750347235e+00 2.206002750217267e+00 1.29968e-10 1.53314e-09 3 2.377016454383109e+00 2.377016454274899e+00 1.08210e-10 1.31671e-09 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.092299582986465e-01 -6.092299583722796e-01 7.36331e-11 6.99586e-10 2 5.067552627481708e-01 5.067552627704731e-01 2.23023e-11 1.71814e-09 3 -5.450818040611584e-01 -5.450818040108325e-01 5.03259e-11 1.58129e-09 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.579349084794497e-03 9.579349042376008e-03 4.24185e-11 4.04653e-09 2 1.180876021267179e-01 1.180876022265010e-01 9.97831e-11 3.43950e-10 3 -8.185862032524244e-01 -8.185862033331641e-01 8.07397e-11 1.02383e-09 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.928952449419606e-01 -7.928952448178321e-01 1.24128e-10 7.27078e-10 2 -8.587257507823972e-01 -8.587257507119586e-01 7.04387e-11 1.19699e-10 3 -2.824244732414790e-01 -2.824244731605297e-01 8.09494e-11 5.85824e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077545896913318e+00 -1.077545896425065e+00 4.88253e-10 4.94654e-09 2 1.732804214366938e+00 1.732804214134475e+00 2.32463e-10 7.81974e-10 3 -2.083419993984883e+00 -2.083419970887579e+00 2.30973e-08 2.94063e-08 * ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306126866332278e+00 1.306126866300864e+00 3.14135e-11 7.53010e-10 2 -3.771752091972095e+00 -3.771752091193461e+00 7.78634e-10 5.00868e-09 3 1.649217315112393e+00 1.649217317345008e+00 2.23261e-09 1.04724e-08 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.137761823780715e+00 -1.137761823778427e+00 2.28839e-12 3.77169e-11 2 1.145733568382904e+00 1.145733568106030e+00 2.76874e-10 6.87554e-10 3 -1.840849969766203e-01 -1.840849969460555e-01 3.05649e-11 1.11664e-09 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.744965237911605e-01 -2.744965221724682e-01 1.61869e-09 9.54018e-09 2 -8.511681342112063e-01 -8.511681342518870e-01 4.06807e-11 1.86136e-10 3 9.850111538672486e-01 9.850111545765476e-01 7.09299e-10 3.14616e-08 * ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.667059260618312e-01 -5.667059259476434e-01 1.14188e-10 4.00174e-10 2 -3.621489446697038e-02 -3.621489471028986e-02 2.43319e-10 4.33843e-10 3 -5.181845994012118e-01 -5.181845994548950e-01 5.36833e-11 2.07737e-09 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.946458562209515e-01 1.946458537852729e-01 2.43568e-09 7.59068e-09 2 -1.134695703169656e+00 -1.134695703130548e+00 3.91081e-11 2.22153e-09 3 1.091697361126834e-01 1.091697408436928e-01 4.73101e-09 7.55316e-09 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.154068654352572e+00 1.154068654317340e+00 3.52325e-11 9.21966e-10 2 8.467018493371867e-01 8.467018493096969e-01 2.74898e-11 4.67170e-10 3 9.338320627751390e-01 9.338320631360412e-01 3.60902e-10 1.13372e-07 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 5.55982e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.4921274185180664 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 6.239028936909408e-01 6.239028934282764e-01 2.62664e-10 1.32911e-09 2 7.099276637419417e-01 7.099276644620465e-01 7.20105e-10 1.41187e-09 3 7.864618563876767e-01 7.864618558489325e-01 5.38744e-10 4.61502e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.623573112027069e+00 -1.623573115733593e+00 3.70652e-09 3.48448e-09 2 -1.301489234532895e+00 -1.301489234853934e+00 3.21038e-10 3.71489e-09 3 3.672321251080221e-01 3.672321251057618e-01 2.26036e-12 6.63438e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.007062744326031e-01 2.007062743712394e-01 6.13637e-11 9.61661e-09 2 8.572586181314134e-01 8.572586165785840e-01 1.55283e-09 2.75457e-08 * 3 -3.793985747014861e-01 -3.793985740622040e-01 6.39282e-10 1.00728e-08 ----------------------------------------------------------------------------------------------------- 4 Cu 1 5.268814193920469e-01 5.268814188002220e-01 5.91825e-10 3.36156e-09 2 -4.716125593513897e-01 -4.716125592302579e-01 1.21132e-10 2.76180e-09 3 2.277531579502590e-02 2.277531549353020e-02 3.01496e-10 1.22951e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -3.898735830759124e-01 -3.898735836744877e-01 5.98575e-10 5.33137e-09 2 5.068069774042143e-01 5.068069758917011e-01 1.51251e-09 7.57165e-09 3 8.542720515742545e-01 8.542720516222159e-01 4.79614e-11 2.35509e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.121854254605700e-01 -5.121854250293472e-01 4.31223e-10 2.12006e-09 2 4.583873105466076e-01 4.583873105844694e-01 3.78618e-11 2.09192e-09 3 3.405399827776570e-01 3.405399834413693e-01 6.63712e-10 1.59724e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -4.424598910567135e-01 -4.424598900838171e-01 9.72896e-10 1.03026e-08 2 3.880640844977128e-01 3.880640840179309e-01 4.79782e-10 4.43411e-09 3 9.989243646044084e-02 9.989243616395642e-02 2.96484e-10 3.12649e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -8.109048306467539e-01 -8.109048314653912e-01 8.18637e-10 4.85464e-10 2 1.435914991985787e+00 1.435914992247961e+00 2.62174e-10 8.18546e-09 3 -2.869994925143168e+00 -2.869994926153957e+00 1.01079e-09 3.44098e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 5.397964082160296e-01 5.397964083105450e-01 9.45154e-11 2.96810e-09 2 -4.341221292935228e-01 -4.341221293602457e-01 6.67230e-11 8.22203e-09 3 6.846573662543474e-01 6.846573664279971e-01 1.73650e-10 2.17370e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 4.384302090228447e-01 4.384302092732449e-01 2.50400e-10 5.55545e-09 2 -6.913260365533209e-01 -6.913260362989873e-01 2.54334e-10 2.25937e-09 3 6.796427546428070e-01 6.796427545986981e-01 4.41089e-11 1.42723e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 8.558641763044009e-01 8.558641765674142e-01 2.63013e-10 5.11844e-09 2 6.113667693686521e-01 6.113667694268232e-01 5.81711e-11 3.16497e-09 3 -2.644126351164139e-01 -2.644126350631838e-01 5.32301e-11 1.77747e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 4.038948570272622e-01 4.038948579809901e-01 9.53728e-10 4.02009e-09 2 -7.037216157019149e-01 -7.037216159387286e-01 2.36814e-10 1.57173e-09 3 4.342381277455065e-01 4.342381278554523e-01 1.09946e-10 1.70348e-08 * ----------------------------------------------------------------------------------------------------- 13 Cu 1 5.463720356368420e-01 5.463720356076571e-01 2.91849e-11 6.39873e-10 2 1.356476900208900e+00 1.356476900236173e+00 2.72726e-11 1.09920e-09 3 -4.386390524161911e-01 -4.386390507514602e-01 1.66473e-09 2.61638e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -7.854518956988548e-01 -7.854518959757724e-01 2.76918e-10 4.30877e-09 2 -1.030301770091636e+00 -1.030301771425345e+00 1.33371e-09 2.59512e-09 3 9.013250396303664e-01 9.013250393226667e-01 3.07700e-10 6.95705e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.053428560259803e+00 2.053428560306128e+00 4.63252e-11 5.51660e-09 2 -5.542435124616395e-01 -5.542435124802625e-01 1.86230e-11 2.44937e-09 3 1.955155644099600e-01 1.955155644966767e-01 8.67167e-11 1.96953e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -1.095162233759413e+00 -1.095162233857466e+00 9.80531e-11 7.74562e-10 2 1.706171573625847e+00 1.706171573450969e+00 1.74878e-10 1.16641e-09 3 -5.997876788755085e-01 -5.997876781790117e-01 6.96497e-10 6.38850e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 5.790492427098416e-01 5.790492428700014e-01 1.60160e-10 2.99389e-10 2 9.500471702579960e-01 9.500471684021948e-01 1.85580e-09 5.97047e-09 3 1.806560915464000e-01 1.806560917560532e-01 2.09653e-10 2.07430e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.448796863925838e-01 -2.448796865472759e-01 1.54692e-10 2.42171e-09 2 -4.603760097643693e-01 -4.603760129173525e-01 3.15298e-09 9.88130e-09 3 -1.752561743914700e-01 -1.752561755498701e-01 1.15840e-09 2.81368e-08 * ----------------------------------------------------------------------------------------------------- 19 Cu 1 -3.917267832974489e-01 -3.917267833997065e-01 1.02258e-10 4.67913e-09 2 4.483958906813721e-01 4.483958906092431e-01 7.21290e-11 3.78300e-09 3 -8.572186820182206e-01 -8.572186821555086e-01 1.37288e-10 7.51896e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.737007794957926e-01 7.737007792808761e-01 2.14917e-10 1.17043e-08 2 3.563301077081020e-02 3.563301067046849e-02 1.00342e-10 1.12230e-09 3 -7.818203532399720e-01 -7.818203523599873e-01 8.79985e-10 4.05306e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -7.173172940376490e-01 -7.173172862180494e-01 7.81960e-09 1.02391e-08 2 -3.372438589024493e+00 -3.372438589182318e+00 1.57824e-10 8.26782e-10 3 1.696467795688470e+00 1.696467796223178e+00 5.34709e-10 3.93407e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.260862425550957e+00 3.260862424161122e+00 1.38984e-09 2.47782e-09 2 -3.701454727512863e-01 -3.701454727503868e-01 8.99503e-13 3.06918e-09 3 -1.185311452479676e+00 -1.185311453440440e+00 9.60764e-10 3.64025e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -7.807764258022437e-01 -7.807764263566284e-01 5.54385e-10 4.62429e-09 2 7.523596364447998e-01 7.523596365486935e-01 1.03894e-10 4.86711e-10 3 -8.471180366270192e-01 -8.471180367596273e-01 1.32608e-10 1.55665e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.215722429573756e+00 -1.215722429866672e+00 2.92915e-10 2.94117e-09 2 5.669738188900473e-01 5.669738187842255e-01 1.05822e-10 7.89829e-10 3 2.064456581300385e+00 2.064456581410100e+00 1.09715e-10 1.04071e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 6.283853974151300e-01 6.283853977222195e-01 3.07089e-10 1.30236e-08 2 4.171945200121398e-03 4.171945179640829e-03 2.04806e-11 1.22578e-08 3 2.722471558994117e-01 2.722471557967397e-01 1.02672e-10 2.02413e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 4.526459644121188e-01 4.526459644270915e-01 1.49727e-11 1.61217e-09 2 -3.547958894290150e-01 -3.547958933793203e-01 3.95031e-09 1.26823e-08 3 -3.301607017899830e+00 -3.301607014743181e+00 3.15665e-09 4.74621e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -8.217495093569281e-01 -8.217495098966310e-01 5.39703e-10 2.02614e-09 2 -8.607816245616136e-01 -8.607816240609714e-01 5.00642e-10 5.32157e-09 3 -4.076330268287445e-01 -4.076330268361533e-01 7.40880e-12 9.62492e-09 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.317150292071984e+00 -1.317150292103524e+00 3.15403e-11 8.04036e-09 2 -7.026083522522391e-01 -7.026083520275068e-01 2.24732e-10 2.57947e-09 3 1.053734694137288e+00 1.053734695232431e+00 1.09514e-09 2.50502e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.360754806584359e+00 -1.360754806519238e+00 6.51212e-11 1.94123e-09 2 1.021564789447581e+00 1.021564790747629e+00 1.30005e-09 4.09259e-09 3 1.129081666752932e+00 1.129081665832037e+00 9.20895e-10 6.85257e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -8.767307434372157e-01 -8.767307425899302e-01 8.47285e-10 2.19131e-09 2 -7.699231577810001e-01 -7.699231578889336e-01 1.07934e-10 1.19587e-09 3 -2.107584699262839e-01 -2.107584702024459e-01 2.76162e-10 7.89323e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -6.278211714208215e-01 -6.278211710800731e-01 3.40748e-10 3.09283e-09 2 2.890782194563516e-01 2.890782195577493e-01 1.01398e-10 2.51856e-08 * 3 -1.071771234422778e-01 -1.071771232945997e-01 1.47678e-10 6.40538e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 2.130319470133663e+00 2.130319469180461e+00 9.53202e-10 6.72888e-09 2 -2.071341710982105e-02 -2.071341614840001e-02 9.61421e-10 2.76683e-09 3 6.629365969953114e-01 6.629365975836075e-01 5.88296e-10 2.99077e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 4.64154e-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 = 3.789703991475835 | (Configuration in file "config-AgCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 8.396914709070328e-01 8.396914709435025e-01 3.64697e-11 1.35477e-08 * 2 9.761802864006800e-01 9.761802863042240e-01 9.64560e-11 6.71844e-10 3 1.236043296871213e+00 1.236043297121695e+00 2.50482e-10 5.86155e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -2.011844423950445e+00 -2.011844423371721e+00 5.78724e-10 1.75164e-09 2 -8.051600713905234e-01 -8.051600710951469e-01 2.95377e-10 2.56822e-09 3 -2.087878546344800e+00 -2.087878546407031e+00 6.22311e-11 1.68856e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -1.907197016146243e+00 -1.907197016314914e+00 1.68671e-10 2.56929e-09 2 -1.056902013922784e+00 -1.056902013540455e+00 3.82328e-10 2.16098e-09 3 -8.693154007643070e-01 -8.693154002814389e-01 4.82868e-10 2.37226e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 5.393715185766954e-01 5.393715187847691e-01 2.08074e-10 1.64200e-09 2 -1.929659421324912e+00 -1.929659421019041e+00 3.05870e-10 2.16659e-09 3 6.560461383552935e-01 6.560461385838472e-01 2.28554e-10 4.02120e-09 ----------------------------------------------------------------------------------------------------- 5 Ag 1 -1.211760961702385e-01 -1.211760961795855e-01 9.34698e-12 1.28155e-09 2 -2.243127308866535e+00 -2.243127309039049e+00 1.72514e-10 1.24407e-09 3 -1.199054148018117e+00 -1.199054147793349e+00 2.24768e-10 2.32611e-09 ----------------------------------------------------------------------------------------------------- 6 Ag 1 1.257083188091049e+00 1.257083186843314e+00 1.24773e-09 1.10379e-09 2 -2.822299955166780e-01 -2.822299944853051e-01 1.03137e-09 8.23338e-10 3 -1.720163492941725e+00 -1.720163493020481e+00 7.87552e-11 1.98697e-09 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -4.073207437586610e-01 -4.073207437039283e-01 5.47327e-11 3.18799e-10 2 -1.785861176833501e+00 -1.785861176466981e+00 3.66520e-10 7.00717e-09 3 -1.883439683965275e+00 -1.883439684758075e+00 7.92800e-10 1.00415e-09 ----------------------------------------------------------------------------------------------------- 8 Ag 1 2.079394971888128e+00 2.079394972433914e+00 5.45786e-10 1.41990e-09 2 1.862740669697332e+00 1.862740669750030e+00 5.26981e-11 1.11424e-09 3 5.522468665278760e-01 5.522468640341630e-01 2.49371e-09 3.33713e-09 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -7.534952036565050e-01 -7.534952037871872e-01 1.30682e-10 7.94969e-10 2 1.582738020792355e+00 1.582738020827165e+00 3.48097e-11 1.79518e-09 3 -7.549096017467682e-01 -7.549096017845944e-01 3.78262e-11 7.21755e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.772256299762541e-01 2.772256300834628e-01 1.07209e-10 2.70585e-09 2 -1.111528100188302e+00 -1.111528100037793e+00 1.50509e-10 2.69600e-09 3 1.154951643401603e+00 1.154951643295085e+00 1.06517e-10 2.20271e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.417351929704885e+00 -1.417351929837614e+00 1.32729e-10 1.75358e-09 2 -1.243940933220803e+00 -1.243940932621893e+00 5.98910e-10 2.66964e-09 3 -1.131771814590114e+00 -1.131771814818700e+00 2.28586e-10 2.34693e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 1.065698532119778e+00 1.065698532248350e+00 1.28572e-10 2.88456e-09 2 -1.620649741883100e-01 -1.620649742391176e-01 5.08076e-11 3.77949e-08 * 3 1.608148837205972e-01 1.608148831730728e-01 5.47524e-10 2.54125e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.764359714592640e-01 1.764359724388498e-01 9.79586e-10 1.63031e-09 2 -8.501744615203167e-01 -8.501744623036656e-01 7.83349e-10 6.52022e-09 3 -2.060009285106936e+00 -2.060009285218768e+00 1.11832e-10 2.70680e-09 ----------------------------------------------------------------------------------------------------- 14 Ag 1 -4.787165367553197e-01 -4.787165368855604e-01 1.30241e-10 6.84986e-10 2 8.589465835137493e-01 8.589465836088463e-01 9.50970e-11 1.94179e-09 3 -8.663234462791267e-01 -8.663234461143697e-01 1.64757e-10 2.64908e-09 ----------------------------------------------------------------------------------------------------- 15 Ag 1 1.014112068313016e+00 1.014112066971739e+00 1.34128e-09 1.09539e-08 2 -1.261615573770770e+00 -1.261615574020780e+00 2.50010e-10 1.54634e-08 * 3 2.090271689448202e+00 2.090271689590288e+00 1.42085e-10 3.03803e-09 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.321560035964548e+00 1.321560036188957e+00 2.24409e-10 8.71772e-09 2 4.741233008749947e+00 4.741233008581450e+00 1.68496e-10 1.82652e-08 * 3 5.366308038798422e-01 5.366308031008740e-01 7.78968e-10 5.28555e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 1.052829519341431e+00 1.052829518548730e+00 7.92701e-10 1.49356e-09 2 8.854226108558538e-01 8.854226109756265e-01 1.19773e-10 1.61873e-09 3 -2.343411726190355e-02 -2.343411727899694e-02 1.70934e-11 7.29279e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -3.736544357089667e+00 -3.736544357908693e+00 8.19026e-10 1.89894e-07 * 2 9.130432441949203e-02 9.130432444020886e-02 2.07168e-11 1.60380e-10 3 2.780246772193712e+00 2.780246772531744e+00 3.38032e-10 3.78813e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -4.444318870674242e-02 -4.444318922057979e-02 5.13837e-10 7.88868e-10 2 1.068246223198821e+00 1.068246223040261e+00 1.58560e-10 2.75775e-10 3 -9.379767794129145e-01 -9.379767790067524e-01 4.06162e-10 1.83919e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.144214586978254e+00 1.144214587180849e+00 2.02595e-10 6.44112e-10 2 2.707953477445637e-02 2.707953483745014e-02 6.29938e-11 5.44712e-10 3 -1.001662655344277e+00 -1.001662655615744e+00 2.71467e-10 1.73714e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 1.169520878212219e+00 1.169520878655206e+00 4.42988e-10 1.64561e-09 2 -1.682946452777123e+00 -1.682946454270270e+00 1.49315e-09 2.93128e-09 3 1.031885084953817e+00 1.031885084401326e+00 5.52490e-10 1.87308e-09 ----------------------------------------------------------------------------------------------------- 22 Ag 1 9.239253754782810e-01 9.239253756709855e-01 1.92705e-10 6.69049e-09 2 2.348853120430917e+00 2.348853120298602e+00 1.32315e-10 7.21092e-10 3 3.121204812814484e+00 3.121204812781630e+00 3.28542e-11 9.10665e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -8.913638189724912e-01 -8.913638192339391e-01 2.61448e-10 7.48000e-10 2 6.201027173270609e-01 6.201027172571766e-01 6.98843e-11 2.99258e-09 3 -8.004629390583969e-01 -8.004629384251287e-01 6.33268e-10 6.94408e-09 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.226560475479652e-01 9.226560467278230e-01 8.20142e-10 2.34143e-09 2 -2.043191300149008e+00 -2.043191301138323e+00 9.89315e-10 3.33021e-09 3 5.564171005690539e-01 5.564171006680283e-01 9.89744e-11 2.29374e-09 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.094009816386869e+00 -1.094009815982073e+00 4.04796e-10 8.64818e-10 2 3.138750122892590e-01 3.138750122981562e-01 8.89716e-12 1.23391e-09 3 1.068619368582038e+00 1.068619368327519e+00 2.54520e-10 5.69722e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.360496284724025e+00 -1.360496284507079e+00 2.16946e-10 3.12264e-09 2 8.622052731922456e-01 8.622052726638092e-01 5.28436e-10 2.23134e-09 3 1.089384207849984e+00 1.089384208065076e+00 2.15092e-10 3.90324e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -1.333215976133648e+00 -1.333215975996961e+00 1.36687e-10 3.15740e-08 * 2 1.162169462927281e+00 1.162169462864417e+00 6.28635e-11 1.86361e-09 3 -4.964640200616109e-01 -4.964640208077465e-01 7.46136e-10 2.78633e-09 ----------------------------------------------------------------------------------------------------- 28 Ag 1 8.026312083576310e-01 8.026312084972015e-01 1.39570e-10 8.08558e-09 2 -7.758713564136942e-01 -7.758713562200488e-01 1.93645e-10 7.21567e-10 3 -7.377499478438110e-01 -7.377499481301971e-01 2.86386e-10 4.31763e-09 ----------------------------------------------------------------------------------------------------- 29 Ag 1 2.711054194999886e-01 2.711054204208126e-01 9.20824e-10 2.74342e-08 * 2 -1.371290703145517e+00 -1.371290704111619e+00 9.66101e-10 1.53614e-08 * 3 -9.312171510402052e-01 -9.312171497286225e-01 1.31158e-09 4.10547e-09 ----------------------------------------------------------------------------------------------------- 30 Ag 1 1.217222861257916e+00 1.217222862451733e+00 1.19382e-09 1.13044e-08 2 1.037486852623421e+00 1.037486851804788e+00 8.18633e-10 2.71120e-09 3 -1.663604137922833e+00 -1.663604137688341e+00 2.34492e-10 3.54360e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.957112155039326e+00 1.957112156229252e+00 1.18993e-09 1.06564e-08 2 -2.459319906303934e+00 -2.459319906799175e+00 4.95241e-10 6.47027e-09 3 1.488899120728306e+00 1.488899117290184e+00 3.43812e-09 1.54286e-08 * ----------------------------------------------------------------------------------------------------- 32 Ag 1 -2.474616046853036e+00 -2.474616046697326e+00 1.55710e-10 4.77697e-09 2 2.626300048339841e+00 2.626300048256482e+00 8.33587e-11 2.70880e-09 3 1.641775377807098e+00 1.641775377555474e+00 2.51625e-10 2.01893e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 1.15617e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.55982e-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 5.55982e-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.