!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 Supported species : In P 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 = In | a0 = 10.375 | (Configuration in file "config-In.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 -1.670225340315326e+00 -1.670225340315551e+00 2.25375e-13 1.09956e-12 2 -1.734490172986896e+00 -1.734490172986138e+00 7.57838e-13 1.18736e-11 3 -1.893436805960469e+00 -1.893436805959646e+00 8.22453e-13 5.72751e-11 * ----------------------------------------------------------------------------------------------------- 2 In 1 -2.837885444301207e-01 -2.837885444304836e-01 3.62876e-13 6.27404e-12 2 1.584496022107289e-01 1.584496022100149e-01 7.14012e-13 3.96141e-12 3 -2.737794259040482e+00 -2.737794259039609e+00 8.72635e-13 1.57980e-11 ----------------------------------------------------------------------------------------------------- 3 In 1 1.760691474043050e-01 1.760691474038656e-01 4.39399e-13 4.21485e-12 2 -2.616927319680456e+00 -2.616927319681416e+00 9.60121e-13 1.86295e-12 3 1.563175421465069e-01 1.563175421472454e-01 7.38409e-13 5.43160e-12 ----------------------------------------------------------------------------------------------------- 4 In 1 -2.646862114417209e+00 -2.646862114420702e+00 3.49321e-12 5.40861e-11 * 2 3.112893119502506e-01 3.112893119560056e-01 5.75501e-12 1.11451e-11 3 3.902695723615935e-01 3.902695723645064e-01 2.91289e-12 6.19954e-12 ----------------------------------------------------------------------------------------------------- 5 In 1 5.855262328901829e-01 5.855262328911740e-01 9.91096e-13 6.70224e-11 * 2 -2.472510163182826e+00 -2.472510163186160e+00 3.33422e-12 6.22302e-12 3 -1.835175504906574e+00 -1.835175504909438e+00 2.86393e-12 2.55054e-11 ----------------------------------------------------------------------------------------------------- 6 In 1 2.159631577475887e+00 2.159631577475011e+00 8.76188e-13 6.27978e-11 * 2 -5.319415339084627e-01 -5.319415339081206e-01 3.42060e-13 1.31656e-11 3 -2.300309214895589e+00 -2.300309214893423e+00 2.16582e-12 4.29301e-12 ----------------------------------------------------------------------------------------------------- 7 In 1 2.102930000963426e+00 2.102930000964045e+00 6.18172e-13 1.49583e-11 2 -2.579981096525055e+00 -2.579981096527283e+00 2.22844e-12 4.87965e-12 3 -9.765822192620994e-01 -9.765822192635384e-01 1.43896e-12 3.03235e-12 ----------------------------------------------------------------------------------------------------- 8 In 1 -3.379787893071345e-01 -3.379787893074520e-01 3.17524e-13 9.56084e-11 * 2 -6.428296054839857e-01 -6.428296054843043e-01 3.18634e-13 9.87210e-13 3 2.430588179914851e-01 2.430588179930130e-01 1.52792e-12 3.61405e-12 ----------------------------------------------------------------------------------------------------- 9 In 1 -1.987304214085629e+00 -1.987304214085815e+00 1.85185e-13 1.71774e-11 2 -1.427262011767369e-01 -1.427262011766194e-01 1.17517e-13 3.33655e-12 3 -2.540906498620644e+00 -2.540906498621933e+00 1.28964e-12 5.46807e-12 ----------------------------------------------------------------------------------------------------- 10 In 1 1.600827658581948e-02 1.600827658456938e-02 1.25009e-12 4.70498e-12 2 2.437411383658655e+00 2.437411383657717e+00 9.37916e-13 2.49463e-11 3 -2.501199375802754e+00 -2.501199375803517e+00 7.63833e-13 1.42535e-11 ----------------------------------------------------------------------------------------------------- 11 In 1 -6.833008904787924e-01 -6.833008904797985e-01 1.00608e-12 1.39484e-11 2 -4.611552705981529e-01 -4.611552705958720e-01 2.28090e-12 1.53050e-12 3 1.542343148130856e-01 1.542343148147592e-01 1.67363e-12 8.08012e-12 ----------------------------------------------------------------------------------------------------- 12 In 1 -2.371080121295777e+00 -2.371080121295634e+00 1.43441e-13 1.62981e-12 2 2.228009589061025e+00 2.228009589059832e+00 1.19282e-12 4.71756e-12 3 4.608166024522342e-01 4.608166024557219e-01 3.48765e-12 4.73155e-12 ----------------------------------------------------------------------------------------------------- 13 In 1 -2.722488153666437e-01 -2.722488153669071e-01 2.63400e-13 4.50495e-12 2 1.693562942616623e-02 1.693562942742158e-02 1.25536e-12 1.10437e-11 3 -3.657106993230435e+00 -3.657106993230142e+00 2.93543e-13 2.64371e-11 ----------------------------------------------------------------------------------------------------- 14 In 1 1.632226174002332e+00 1.632226174002674e+00 3.42393e-13 1.04177e-11 2 2.017030694930070e+00 2.017030694929173e+00 8.97060e-13 2.17422e-11 3 -1.813291014692000e+00 -1.813291014692751e+00 7.51399e-13 2.87814e-12 ----------------------------------------------------------------------------------------------------- 15 In 1 3.461702736036700e+00 3.461702736036600e+00 9.99201e-14 1.28937e-11 2 -2.269677982617749e-01 -2.269677982628006e-01 1.02562e-12 2.12507e-11 3 4.408265303350666e-01 4.408265303348594e-01 2.07223e-13 2.76457e-12 ----------------------------------------------------------------------------------------------------- 16 In 1 1.468624881413206e-01 1.468624881422013e-01 8.80768e-13 2.00245e-12 2 3.508398711219850e+00 3.508398711219776e+00 7.41629e-14 6.03384e-12 3 1.784161260304353e-01 1.784161260296997e-01 7.35634e-13 1.26092e-11 ----------------------------------------------------------------------------------------------------- 17 In 1 -2.557532850927090e+00 -2.557532850926510e+00 5.79981e-13 5.15543e-12 2 -2.153321103532927e+00 -2.153321103533414e+00 4.87166e-13 1.05573e-11 3 -5.895912748825124e-01 -5.895912748828120e-01 2.99649e-13 1.45148e-11 ----------------------------------------------------------------------------------------------------- 18 In 1 2.441468350519742e-01 2.441468350491224e-01 2.85180e-12 3.40603e-12 2 1.902928345391623e-01 1.902928345388432e-01 3.19134e-13 4.41430e-12 3 -1.373262635511361e-01 -1.373262635528454e-01 1.70933e-12 4.11893e-12 ----------------------------------------------------------------------------------------------------- 19 In 1 7.754032923312341e-01 7.754032923325974e-01 1.36335e-12 1.53803e-11 2 -2.389986114263034e+00 -2.389986114262689e+00 3.45057e-13 5.33840e-12 3 2.295229577797526e+00 2.295229577797839e+00 3.12639e-13 6.17906e-12 ----------------------------------------------------------------------------------------------------- 20 In 1 -2.178054834837530e+00 -2.178054834838139e+00 6.09290e-13 7.35900e-12 2 7.451620031021785e-01 7.451620031014355e-01 7.42961e-13 1.85032e-11 3 2.344723153306023e+00 2.344723153308484e+00 2.46114e-12 6.62226e-12 ----------------------------------------------------------------------------------------------------- 21 In 1 -4.157507373487828e-01 -4.157507373486204e-01 1.62370e-13 1.19255e-12 2 -2.676287914989478e+00 -2.676287914987502e+00 1.97620e-12 6.38911e-12 3 3.421220722611639e-01 3.421220722610914e-01 7.24976e-14 6.80478e-12 ----------------------------------------------------------------------------------------------------- 22 In 1 2.897604727991282e+00 2.897604727992083e+00 8.00693e-13 5.04841e-12 2 5.773560677544685e-01 5.773560677527684e-01 1.70008e-12 9.04921e-12 3 4.437790496234485e-01 4.437790496238708e-01 4.22273e-13 3.05084e-12 ----------------------------------------------------------------------------------------------------- 23 In 1 1.494729556585965e+00 1.494729556586202e+00 2.36255e-13 9.22284e-12 2 -1.424289738127187e+00 -1.424289738127549e+00 3.61489e-13 1.58915e-11 3 1.726752307781251e+00 1.726752307780269e+00 9.81659e-13 6.59317e-12 ----------------------------------------------------------------------------------------------------- 24 In 1 -2.789397418706807e-01 -2.789397418723146e-01 1.63392e-12 1.43907e-11 2 -2.889024755552844e-01 -2.889024755552904e-01 5.99520e-15 7.28162e-12 3 2.598299014890951e+00 2.598299014888617e+00 2.33324e-12 1.41678e-11 ----------------------------------------------------------------------------------------------------- 25 In 1 -2.865000344868680e+00 -2.865000344866306e+00 2.37366e-12 8.62568e-11 * 2 -1.105544069987439e-01 -1.105544069986116e-01 1.32283e-13 5.90650e-12 3 -1.495010133053749e-01 -1.495010133050971e-01 2.77806e-13 7.09710e-12 ----------------------------------------------------------------------------------------------------- 26 In 1 -4.646527634782333e-01 -4.646527634779143e-01 3.18967e-13 2.69334e-11 2 3.170659615364619e+00 3.170659615362323e+00 2.29639e-12 2.08633e-12 3 -5.239500078019118e-01 -5.239500078007866e-01 1.12521e-12 3.39284e-12 ----------------------------------------------------------------------------------------------------- 27 In 1 6.458489205466145e-02 6.458489205497416e-02 3.12708e-13 1.10767e-11 2 -1.099323146125878e+00 -1.099323146124884e+00 9.93872e-13 1.02882e-11 3 2.941869085236671e+00 2.941869085233327e+00 3.34355e-12 7.01439e-12 ----------------------------------------------------------------------------------------------------- 28 In 1 -2.257572904825710e+00 -2.257572904827721e+00 2.01128e-12 8.78542e-12 2 1.954622667803987e+00 1.954622667800795e+00 3.19234e-12 1.73950e-11 3 1.511250949319766e+00 1.511250949318756e+00 1.01030e-12 1.22649e-11 ----------------------------------------------------------------------------------------------------- 29 In 1 9.498614523059452e-02 9.498614523332820e-02 2.73367e-12 5.43482e-12 2 -4.765582038324537e-01 -4.765582038332770e-01 8.23230e-13 9.29823e-12 3 4.291869339857121e-01 4.291869339847155e-01 9.96592e-13 8.02952e-12 ----------------------------------------------------------------------------------------------------- 30 In 1 2.221175637573173e+00 2.221175637575548e+00 2.37543e-12 1.32405e-11 2 2.265076541567451e+00 2.265076541566600e+00 8.50875e-13 7.47624e-12 3 4.142611645185793e-01 4.142611645189250e-01 3.45723e-13 2.81509e-11 ----------------------------------------------------------------------------------------------------- 31 In 1 2.435145386835520e+00 2.435145386835045e+00 4.74731e-13 1.99130e-12 2 1.726923043152918e-01 1.726923043167667e-01 1.47488e-12 1.08674e-10 * 3 2.091665120929206e+00 2.091665120924783e+00 4.42268e-12 6.03251e-12 ----------------------------------------------------------------------------------------------------- 32 In 1 7.615599006989623e-01 7.615599007004377e-01 1.47538e-12 6.84597e-12 2 2.275365308325429e+00 2.275365308326052e+00 6.22613e-13 8.31779e-12 3 2.493092510171278e+00 2.493092510171038e+00 2.40252e-13 3.03149e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 10, direction = 1: |F_model - F_numer| error = ----------------------- = 7.80905e-11 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 = P | a0 = 10.375 | (Configuration in file "config-P.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 -1.754331769377911e+00 -1.754331769377668e+00 2.42917e-13 2.19869e-12 2 -1.838636807943685e+00 -1.838636807943881e+00 1.96287e-13 1.40421e-12 3 -1.692469642524109e+00 -1.692469642524275e+00 1.65201e-13 4.57745e-12 ----------------------------------------------------------------------------------------------------- 2 P 1 -5.320356434372070e-01 -5.320356434376323e-01 4.25326e-13 2.53320e-12 2 -1.120458379575967e-01 -1.120458379572355e-01 3.61169e-13 1.35611e-12 3 -3.718495410097457e+00 -3.718495410100065e+00 2.60858e-12 1.31539e-12 ----------------------------------------------------------------------------------------------------- 3 P 1 -3.768138617679546e-01 -3.768138617678665e-01 8.80962e-14 2.41923e-12 2 -4.066526669348081e+00 -4.066526669349392e+00 1.31006e-12 2.34035e-12 3 -4.343907523354562e-02 -4.343907523327456e-02 2.71061e-13 4.25254e-12 ----------------------------------------------------------------------------------------------------- 4 P 1 -3.857629871439454e+00 -3.857629871440308e+00 8.54428e-13 1.87717e-12 2 2.209715525936800e-01 2.209715525937317e-01 5.17364e-14 3.61239e-12 3 -1.987403122359476e-01 -1.987403122384722e-01 2.52462e-12 9.08437e-12 ----------------------------------------------------------------------------------------------------- 5 P 1 -4.519018838992273e-01 -4.519018838989459e-01 2.81386e-13 6.76792e-13 2 -3.165965675460062e+00 -3.165965675457291e+00 2.77067e-12 4.12737e-12 3 -3.378190528437235e+00 -3.378190528437183e+00 5.19584e-14 4.60032e-12 ----------------------------------------------------------------------------------------------------- 6 P 1 3.412309477048351e+00 3.412309477052652e+00 4.30145e-12 9.74643e-12 2 1.070796587538433e+00 1.070796587538238e+00 1.95621e-13 6.57696e-12 3 -3.481615276837541e+00 -3.481615276835405e+00 2.13651e-12 3.23426e-11 ----------------------------------------------------------------------------------------------------- 7 P 1 3.187163942113685e+00 3.187163942113529e+00 1.55875e-13 2.52118e-11 2 -3.947583519876306e+00 -3.947583519875727e+00 5.79536e-13 4.18532e-11 * 3 1.064098187994369e+00 1.064098187993923e+00 4.45866e-13 8.36642e-12 ----------------------------------------------------------------------------------------------------- 8 P 1 -3.576446230185566e-01 -3.576446230179838e-01 5.72820e-13 3.16053e-12 2 5.252839737672633e-01 5.252839737666569e-01 6.06404e-13 3.40195e-12 3 5.266745868108793e-01 5.266745868099469e-01 9.32365e-13 1.14133e-11 ----------------------------------------------------------------------------------------------------- 9 P 1 -2.145864092014104e+00 -2.145864092013215e+00 8.89067e-13 7.77467e-12 2 5.362279606877680e-01 5.362279606879435e-01 1.75526e-13 2.45004e-12 3 -1.901114576729481e+00 -1.901114576728851e+00 6.30385e-13 1.03229e-12 ----------------------------------------------------------------------------------------------------- 10 P 1 -4.270715893237114e-01 -4.270715893218091e-01 1.90237e-12 3.29703e-12 2 1.861044902288769e+00 1.861044902288235e+00 5.33795e-13 3.12639e-12 3 -2.064534330592436e+00 -2.064534330593148e+00 7.11431e-13 4.76108e-12 ----------------------------------------------------------------------------------------------------- 11 P 1 -4.815805651356141e-01 -4.815805651357079e-01 9.38138e-14 7.56539e-12 2 1.151292194559826e+00 1.151292194557490e+00 2.33635e-12 1.10560e-11 3 -1.143659463572873e+00 -1.143659463571744e+00 1.12910e-12 5.67946e-12 ----------------------------------------------------------------------------------------------------- 12 P 1 -2.079914370863591e+00 -2.079914370865547e+00 1.95577e-12 3.49143e-12 2 1.954153309184370e+00 1.954153309182604e+00 1.76659e-12 8.46878e-12 3 -3.952684050566600e-01 -3.952684050562248e-01 4.35152e-13 7.14634e-12 ----------------------------------------------------------------------------------------------------- 13 P 1 5.110488571663824e-01 5.110488571695476e-01 3.16525e-12 7.75402e-12 2 1.015092355713362e+00 1.015092355715727e+00 2.36500e-12 1.11411e-11 3 -3.125472979083664e+00 -3.125472979083677e+00 1.24345e-14 1.54223e-11 ----------------------------------------------------------------------------------------------------- 14 P 1 1.457420105206746e+00 1.457420105205258e+00 1.48792e-12 1.09324e-11 2 1.366541649755679e+00 1.366541649755749e+00 6.99441e-14 3.90954e-12 3 -1.524403687557013e+00 -1.524403687559805e+00 2.79221e-12 2.61680e-12 ----------------------------------------------------------------------------------------------------- 15 P 1 4.000278723981737e+00 4.000278723980940e+00 7.97584e-13 3.02691e-12 2 5.511710303827200e-01 5.511710303830647e-01 3.44724e-13 3.41049e-12 3 -1.888091057598157e+00 -1.888091057597930e+00 2.26930e-13 1.12996e-11 ----------------------------------------------------------------------------------------------------- 16 P 1 3.896444536367193e-01 3.896444536390732e-01 2.35395e-12 3.86668e-12 2 3.195243578393791e+00 3.195243578395039e+00 1.24745e-12 1.19753e-11 3 -1.432248226198127e+00 -1.432248226197239e+00 8.88178e-13 4.59210e-12 ----------------------------------------------------------------------------------------------------- 17 P 1 -2.931050090149826e+00 -2.931050090150403e+00 5.76872e-13 1.20433e-11 2 -2.926296838831552e+00 -2.926296838824542e+00 7.01039e-12 5.80558e-12 3 -7.994598262358599e-04 -7.994598262355724e-04 2.87422e-16 1.03517e-11 ----------------------------------------------------------------------------------------------------- 18 P 1 3.933048712161713e-01 3.933048712163382e-01 1.66867e-13 6.44270e-11 * 2 -2.004218701019974e-01 -2.004218701020929e-01 9.54514e-14 2.74900e-12 3 3.655382139896391e-01 3.655382139888557e-01 7.83484e-13 1.54216e-11 ----------------------------------------------------------------------------------------------------- 19 P 1 -1.313282507033099e+00 -1.313282507033807e+00 7.08322e-13 3.70237e-12 2 -2.782918616468733e+00 -2.782918616469467e+00 7.33635e-13 1.21405e-11 3 3.843295831428958e+00 3.843295831428835e+00 1.22125e-13 1.19584e-11 ----------------------------------------------------------------------------------------------------- 20 P 1 -2.596151205365063e+00 -2.596151205363736e+00 1.32694e-12 5.26068e-12 2 -3.698132171596361e-01 -3.698132171606393e-01 1.00320e-12 8.13682e-13 3 2.525758367389397e+00 2.525758367390055e+00 6.58140e-13 6.39044e-13 ----------------------------------------------------------------------------------------------------- 21 P 1 8.900030413235400e-01 8.900030413227125e-01 8.27560e-13 1.15313e-11 2 -3.460354672936874e+00 -3.460354672936517e+00 3.57492e-13 3.87343e-11 * 3 -1.307461245168127e+00 -1.307461245168802e+00 6.74349e-13 1.54632e-11 ----------------------------------------------------------------------------------------------------- 22 P 1 3.317505680615469e+00 3.317505680614588e+00 8.81073e-13 1.59210e-11 2 -6.737917510606238e-01 -6.737917510609064e-01 2.82552e-13 6.02574e-12 3 1.032421953792017e+00 1.032421953788999e+00 3.01781e-12 2.61879e-12 ----------------------------------------------------------------------------------------------------- 23 P 1 2.621219327049532e+00 2.621219327050045e+00 5.12923e-13 1.09397e-11 2 -2.095416522994715e+00 -2.095416522996116e+00 1.40110e-12 5.40057e-12 3 2.067162261514742e+00 2.067162261514788e+00 4.57412e-14 4.57989e-12 ----------------------------------------------------------------------------------------------------- 24 P 1 6.165832092883327e-01 6.165832092892812e-01 9.48575e-13 4.00890e-12 2 6.924811646295886e-01 6.924811646300114e-01 4.22773e-13 2.60902e-12 3 3.228625917704833e+00 3.228625917704011e+00 8.22009e-13 5.70655e-12 ----------------------------------------------------------------------------------------------------- 25 P 1 -3.798516613141313e+00 -3.798516613141759e+00 4.45866e-13 3.35287e-12 2 4.261034085734863e-01 4.261034085727048e-01 7.81486e-13 1.23428e-11 3 -4.082922905120102e-01 -4.082922905108775e-01 1.13271e-12 1.21789e-11 ----------------------------------------------------------------------------------------------------- 26 P 1 -3.261414304658240e-01 -3.261414304632513e-01 2.57266e-12 8.05900e-12 2 3.097893962948465e+00 3.097893962948999e+00 5.34239e-13 1.16890e-10 * 3 8.152134106144213e-01 8.152134106142166e-01 2.04725e-13 2.21654e-11 ----------------------------------------------------------------------------------------------------- 27 P 1 4.763419301062185e-01 4.763419301054725e-01 7.46014e-13 1.20171e-11 2 8.398300699135094e-01 8.398300699088654e-01 4.64395e-12 5.60674e-11 * 3 3.272955482920478e+00 3.272955482928404e+00 7.92610e-12 6.59828e-12 ----------------------------------------------------------------------------------------------------- 28 P 1 -1.742294314399311e+00 -1.742294314398092e+00 1.21902e-12 1.26115e-11 2 2.076826511571925e+00 2.076826511570457e+00 1.46816e-12 3.85780e-12 3 2.036009718073199e+00 2.036009718073201e+00 2.22045e-15 1.84253e-12 ----------------------------------------------------------------------------------------------------- 29 P 1 -1.549248786407327e+00 -1.549248786408919e+00 1.59228e-12 1.05456e-11 2 -4.417766390668729e-01 -4.417766390705369e-01 3.66401e-12 8.94929e-12 3 1.720503733139389e+00 1.720503733138155e+00 1.23412e-12 2.42135e-11 ----------------------------------------------------------------------------------------------------- 30 P 1 3.319935019081808e+00 3.319935019080021e+00 1.78701e-12 4.23395e-12 2 3.473183375930802e+00 3.473183375929149e+00 1.65290e-12 1.03242e-11 3 5.701675400013781e-01 5.701675400013750e-01 3.10862e-15 3.03495e-11 ----------------------------------------------------------------------------------------------------- 31 P 1 2.476649625599266e+00 2.476649625597775e+00 1.49125e-12 1.26041e-11 2 -7.552466353582810e-02 -7.552466353548000e-02 3.48097e-13 5.90265e-12 3 2.152340476586439e+00 2.152340476586657e+00 2.18048e-13 7.79021e-12 ----------------------------------------------------------------------------------------------------- 32 P 1 -3.479350461948657e-01 -3.479350461958529e-01 9.87210e-13 3.84770e-12 2 2.102935714309124e+00 2.102935714307469e+00 1.65556e-12 1.30433e-11 3 2.483530285300484e+00 2.483530285300893e+00 4.09006e-13 5.44054e-12 ----------------------------------------------------------------------------------------------------- * 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 = 4, direction = 3: |F_model - F_numer| error = ----------------------- = 1.27031e-11 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 = In P | a0 = 10.375 | (Configuration in file "config-InP.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 -1.767938433304083e+00 -1.767938433304054e+00 2.84217e-14 5.54179e-12 2 -1.670384791492197e+00 -1.670384791492046e+00 1.50324e-13 4.42024e-12 3 -2.016025470116820e+00 -2.016025470116222e+00 5.97744e-13 2.37765e-12 ----------------------------------------------------------------------------------------------------- 2 In 1 3.101500208301440e+00 3.101500208303916e+00 2.47580e-12 6.23457e-12 2 3.468226574629170e+00 3.468226574628768e+00 4.02345e-13 2.19247e-11 3 5.065004556754050e-01 5.065004556754319e-01 2.68674e-14 3.71814e-13 ----------------------------------------------------------------------------------------------------- 3 In 1 2.726071518586304e+00 2.726071518581701e+00 4.60343e-12 1.72375e-10 * 2 9.259227621218713e-02 9.259227621228645e-02 9.93233e-14 7.95988e-13 3 2.740825228799429e+00 2.740825228799689e+00 2.59792e-13 8.73221e-11 * ----------------------------------------------------------------------------------------------------- 4 In 1 -5.835187284125631e-02 -5.835187284124841e-02 7.89646e-15 6.25805e-13 2 1.928762805323752e+00 1.928762805321308e+00 2.44449e-12 4.72178e-12 3 1.350508026961893e+00 1.350508026962456e+00 5.63105e-13 5.33840e-12 ----------------------------------------------------------------------------------------------------- 5 In 1 1.690638550729023e+00 1.690638550729919e+00 8.96172e-13 1.00768e-11 2 6.537253557833133e-01 6.537253557830778e-01 2.35478e-13 6.29941e-13 3 -4.312231229529788e-01 -4.312231229528851e-01 9.37028e-14 1.79690e-12 ----------------------------------------------------------------------------------------------------- 6 P 1 9.151606997364538e-01 9.151606997362218e-01 2.31926e-13 1.73650e-12 2 -2.792170770668387e+00 -2.792170770668426e+00 3.86358e-14 1.34870e-11 3 -1.511500259756447e+00 -1.511500259756307e+00 1.40110e-13 2.66076e-12 ----------------------------------------------------------------------------------------------------- 7 In 1 -5.122235213912268e-01 -5.122235213908516e-01 3.75255e-13 9.80438e-13 2 1.945185928547232e+00 1.945185928547898e+00 6.65246e-13 2.41762e-12 3 1.063255048018013e+00 1.063255048018243e+00 2.30482e-13 1.75526e-12 ----------------------------------------------------------------------------------------------------- 8 P 1 -2.025911765228590e+00 -2.025911765226779e+00 1.81100e-12 2.87024e-11 2 -4.830932294521885e+00 -4.830932294525335e+00 3.45057e-12 1.44587e-11 3 -2.410872348350551e+00 -2.410872348351250e+00 6.98108e-13 3.58646e-12 ----------------------------------------------------------------------------------------------------- 9 In 1 1.065931085035557e+00 1.065931085035730e+00 1.73417e-13 3.77121e-12 2 3.011288212989234e+00 3.011288212986632e+00 2.60147e-12 1.24167e-12 3 7.605318494802441e-01 7.605318494808466e-01 6.02518e-13 5.01410e-12 ----------------------------------------------------------------------------------------------------- 10 P 1 3.908900044160618e-01 3.908900044159767e-01 8.51541e-14 1.24295e-12 2 9.220761029853567e-01 9.220761029861506e-01 7.93920e-13 3.34910e-12 3 -4.522339701132183e-01 -4.522339701134647e-01 2.46414e-13 1.97442e-12 ----------------------------------------------------------------------------------------------------- 11 P 1 -3.515278797189905e+00 -3.515278797189893e+00 1.19904e-14 1.49178e-11 2 2.634926685273798e-01 2.634926685277085e-01 3.28682e-13 1.16268e-12 3 2.308113040437170e-01 2.308113040438310e-01 1.13992e-13 2.26688e-12 ----------------------------------------------------------------------------------------------------- 12 P 1 -8.629988218454118e-01 -8.629988218454208e-01 8.99281e-15 3.03801e-12 2 -9.022377615205008e-01 -9.022377615213810e-01 8.80185e-13 7.08422e-12 3 1.303188217414342e+00 1.303188217413706e+00 6.35936e-13 2.01550e-12 ----------------------------------------------------------------------------------------------------- 13 P 1 -6.606229546146711e-01 -6.606229546137289e-01 9.42246e-13 3.07809e-12 2 1.303803701355523e+00 1.303803701356266e+00 7.43183e-13 4.08540e-11 * 3 -2.271788799702138e+00 -2.271788799702529e+00 3.90799e-13 2.30349e-12 ----------------------------------------------------------------------------------------------------- 14 In 1 -2.926060041885510e-01 -2.926060041889448e-01 3.93741e-13 1.48931e-12 2 -1.118092163691595e+00 -1.118092163691750e+00 1.54765e-13 2.44782e-12 3 1.902773133849828e-01 1.902773133850394e-01 5.66769e-14 6.91086e-13 ----------------------------------------------------------------------------------------------------- 15 P 1 2.084164176004482e+00 2.084164176004735e+00 2.52687e-13 4.29745e-12 2 2.595886376206189e+00 2.595886376206082e+00 1.07025e-13 7.00773e-13 3 -1.711028873672189e+00 -1.711028873671611e+00 5.77760e-13 1.39777e-12 ----------------------------------------------------------------------------------------------------- 16 In 1 3.409456160974486e-01 3.409456160968063e-01 6.42320e-13 1.11938e-12 2 -2.984586169426284e+00 -2.984586169426221e+00 6.30607e-14 6.90439e-11 * 3 -6.385261822831030e-01 -6.385261822825110e-01 5.91971e-13 2.44293e-12 ----------------------------------------------------------------------------------------------------- 17 In 1 3.283617727203814e-01 3.283617727203729e-01 8.49321e-15 4.77896e-13 2 -7.697001498059153e-01 -7.697001498060343e-01 1.19016e-13 2.23699e-12 3 1.754880319153291e+00 1.754880319154137e+00 8.46212e-13 3.21543e-12 ----------------------------------------------------------------------------------------------------- 18 P 1 -5.751833977634390e+00 -5.751833977633774e+00 6.15508e-13 1.26228e-11 2 2.167310362116130e-01 2.167310362115639e-01 4.90996e-14 1.41957e-11 3 7.522175605297962e-01 7.522175605290441e-01 7.52065e-13 1.86384e-12 ----------------------------------------------------------------------------------------------------- 19 P 1 -2.894962820853832e+00 -2.894962820854961e+00 1.12887e-12 4.05320e-12 2 -1.038730456878724e+00 -1.038730456878679e+00 4.48530e-14 1.35270e-12 3 7.113204053582294e-01 7.113204053579703e-01 2.59126e-13 2.90024e-12 ----------------------------------------------------------------------------------------------------- 20 In 1 5.284292805655747e-01 5.284292805658376e-01 2.62901e-13 2.07889e-12 2 -1.137282004240377e+00 -1.137282004240913e+00 5.36016e-13 6.44551e-12 3 6.539521414051962e-01 6.539521414053890e-01 1.92846e-13 1.67322e-12 ----------------------------------------------------------------------------------------------------- 21 P 1 1.904139506698254e+00 1.904139506698135e+00 1.19238e-13 3.44857e-12 2 -3.180854604092831e+00 -3.180854604092896e+00 6.48370e-14 1.95537e-11 3 -1.425360326244151e+00 -1.425360326244541e+00 3.89688e-13 1.01223e-11 ----------------------------------------------------------------------------------------------------- 22 P 1 2.772939433722326e+00 2.772939433721644e+00 6.81233e-13 6.60405e-12 2 -3.530594416259090e+00 -3.530594416263893e+00 4.80327e-12 8.69615e-12 3 5.569163589520193e-01 5.569163589523880e-01 3.68705e-13 9.38249e-13 ----------------------------------------------------------------------------------------------------- 23 In 1 -1.581191527523473e+00 -1.581191527523393e+00 8.01581e-14 4.45310e-12 2 1.337199121700922e+00 1.337199121700775e+00 1.47216e-13 8.00471e-13 3 -1.058264165089711e+00 -1.058264165090728e+00 1.01652e-12 6.16840e-13 ----------------------------------------------------------------------------------------------------- 24 P 1 -2.895887077281944e-03 -2.895887077634659e-03 3.52714e-13 2.50122e-12 2 1.259789535155213e+00 1.259789535154864e+00 3.48166e-13 7.77511e-12 3 2.847443469060628e+00 2.847443469059309e+00 1.31894e-12 1.52958e-11 ----------------------------------------------------------------------------------------------------- 25 In 1 7.392940151373906e-02 7.392940151329465e-02 4.44408e-13 6.65634e-13 2 7.708904967537772e-01 7.708904967537343e-01 4.28546e-14 8.00593e-12 3 -1.759596603921394e+00 -1.759596603920003e+00 1.39111e-12 3.30069e-12 ----------------------------------------------------------------------------------------------------- 26 In 1 -7.130076825984238e-01 -7.130076825961759e-01 2.24798e-12 6.28730e-12 2 -1.628244903860545e-02 -1.628244903760485e-02 1.00060e-12 9.42741e-12 3 -1.286782163194809e+00 -1.286782163192275e+00 2.53375e-12 3.77010e-12 ----------------------------------------------------------------------------------------------------- 27 In 1 2.082616647400689e+00 2.082616647400834e+00 1.44329e-13 2.13713e-11 2 -1.825738041738723e+00 -1.825738041739210e+00 4.87610e-13 4.21374e-12 3 -2.683624272647356e-01 -2.683624272645222e-01 2.13440e-13 2.13785e-12 ----------------------------------------------------------------------------------------------------- 28 P 1 1.569894072945159e+00 1.569894072945155e+00 3.77476e-15 2.10254e-12 2 -1.746779698941189e+00 -1.746779698939875e+00 1.31317e-12 1.58573e-11 3 -1.575510375428829e+00 -1.575510375429678e+00 8.48877e-13 3.09819e-12 ----------------------------------------------------------------------------------------------------- 29 P 1 -2.982982000616574e+00 -2.982982000619315e+00 2.74092e-12 4.50959e-11 * 2 5.059548987689521e+00 5.059548987684314e+00 5.20650e-12 3.39284e-11 * 3 1.667847428910407e+00 1.667847428911613e+00 1.20659e-12 5.95524e-13 ----------------------------------------------------------------------------------------------------- 30 P 1 -9.670809394128173e-01 -9.670809394142140e-01 1.39677e-12 6.31928e-12 2 3.059982736042473e+00 3.059982736044080e+00 1.60716e-12 1.59845e-11 3 -2.137401575486400e-01 -2.137401575491658e-01 5.25885e-13 2.40169e-13 ----------------------------------------------------------------------------------------------------- 31 P 1 5.491639235066911e-01 5.491639235071368e-01 4.45755e-13 1.97553e-12 2 7.323636765608641e-01 7.323636765628795e-01 2.01539e-12 2.89280e-12 3 2.942381415789583e+00 2.942381415790379e+00 7.95808e-13 1.30744e-11 ----------------------------------------------------------------------------------------------------- 32 In 1 2.465111108340901e+00 2.465111108341286e+00 3.85469e-13 1.40141e-11 2 -1.077179820357417e+00 -1.077179820356241e+00 1.17617e-12 2.93097e-11 3 -1.002041297297461e+00 -1.002041297297669e+00 2.07168e-13 1.14420e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 1.21798e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.21798e-10 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.21798e-10 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.