!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KoShimLee_2011_NiH__MO_091278480940_000 Supported species : H Ni random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = H | a0 = 3.3242931365966797 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 9.427031078034884e-02 9.427031078005131e-02 2.97526e-13 7.32911e-12 2 1.801202996043742e-01 1.801202996029209e-01 1.45325e-12 1.98100e-12 3 1.853760692220082e-01 1.853760692215489e-01 4.59272e-13 1.31483e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 1.599969833105301e-01 1.599969833040885e-01 6.44165e-12 6.25834e-11 2 -2.985558837533961e-01 -2.985558837664547e-01 1.30586e-11 3.29260e-11 3 3.349268060283810e-02 3.349268060124014e-02 1.59796e-12 2.99175e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.614434274150169e-01 -1.614434274201752e-01 5.15835e-12 2.69933e-10 * 2 2.405183704334739e-01 2.405183704320616e-01 1.41234e-12 1.60696e-11 3 1.473151407550643e-01 1.473151407514627e-01 3.60154e-12 4.36864e-10 * ----------------------------------------------------------------------------------------------------- 4 H 1 1.907045828513655e-01 1.907045828490085e-01 2.35700e-12 3.11241e-11 2 -1.707738359224062e-01 -1.707738359241961e-01 1.78996e-12 2.03672e-11 3 -1.431691472494934e-01 -1.431691472475006e-01 1.99282e-12 5.96564e-12 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.449345019937825e-01 -1.449345019945343e-01 7.51732e-13 4.07986e-10 * 2 2.798585526406923e-01 2.798585526402614e-01 4.30822e-13 1.23609e-10 3 -2.711701651466671e-02 -2.711701651501876e-02 3.52052e-13 1.49973e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -7.910924468782479e-02 -7.910924468575321e-02 2.07158e-12 6.78146e-12 2 -1.156353609974698e-01 -1.156353609955432e-01 1.92661e-12 5.09943e-12 3 7.086195256521682e-02 7.086195257160464e-02 6.38782e-12 6.94317e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.721908369052811e-02 -5.721908368954200e-02 9.86107e-13 6.07927e-12 2 5.660428408256165e-01 5.660428408288924e-01 3.27594e-12 7.92511e-12 3 5.601502609099671e-01 5.601502609211850e-01 1.12179e-11 2.44903e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 1.773912498213803e-01 1.773912498275174e-01 6.13712e-12 7.82238e-12 2 3.990048633338969e-02 3.990048633499745e-02 1.60776e-12 2.63525e-11 3 1.120381394490285e-01 1.120381394426624e-01 6.36617e-12 8.91014e-12 ----------------------------------------------------------------------------------------------------- 9 H 1 1.481524338703978e-01 1.481524338682694e-01 2.12844e-12 1.37632e-11 2 2.594286090909764e-01 2.594286090904213e-01 5.55056e-13 1.87056e-11 3 2.253917740017163e-01 2.253917740030777e-01 1.36141e-12 2.53173e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.278663134567650e-01 -1.278663134558281e-01 9.36945e-13 1.82745e-11 2 -1.114203714273381e-01 -1.114203714293052e-01 1.96709e-12 1.86623e-11 3 2.052170685128140e-01 2.052170685062198e-01 6.59420e-12 4.22737e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.747693057832180e-01 -3.747693057783846e-01 4.83347e-12 3.63845e-11 2 7.934010698898329e-02 7.934010698270288e-02 6.28041e-12 4.48095e-11 3 -2.439798834770317e-02 -2.439798835044301e-02 2.73984e-12 2.84783e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 1.441013693642794e-01 1.441013693733403e-01 9.06097e-12 2.57158e-12 2 -1.995284542539511e-01 -1.995284542540643e-01 1.13132e-13 1.00172e-11 3 -1.301050238262987e-01 -1.301050238238850e-01 2.41371e-12 1.15182e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 4.969817736203284e-01 4.969817736202055e-01 1.22957e-13 1.36887e-11 2 3.749497649574499e-01 3.749497649571398e-01 3.10085e-13 2.68632e-11 3 4.710896852226011e-01 4.710896852221040e-01 4.97047e-13 3.25696e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.090542169362417e-01 -1.090542169388880e-01 2.64631e-12 3.29688e-11 2 -1.736010599868198e-01 -1.736010599836750e-01 3.14476e-12 9.32007e-12 3 9.081928444549631e-02 9.081928444512292e-02 3.73382e-13 9.15433e-12 ----------------------------------------------------------------------------------------------------- 15 H 1 -3.984538455881378e-01 -3.984538455939835e-01 5.84571e-12 2.99527e-11 2 3.138752225154954e-02 3.138752224995679e-02 1.59275e-12 1.04786e-10 3 -2.809145654424958e-01 -2.809145654495391e-01 7.04331e-12 3.38252e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.873142164089202e-01 -1.873142164074144e-01 1.50574e-12 5.32670e-07 * 2 -3.904120953930130e-01 -3.904120953942757e-01 1.26266e-12 1.72775e-10 * 3 -2.861260860871854e-01 -2.861260860911963e-01 4.01096e-12 4.12720e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 2.421835576430629e-01 2.421835576421870e-01 8.75883e-13 2.04815e-11 2 1.123433053771870e-01 1.123433053760530e-01 1.13401e-12 1.71888e-11 3 1.748523370026184e-01 1.748523370009634e-01 1.65498e-12 5.95654e-12 ----------------------------------------------------------------------------------------------------- 18 H 1 -7.321321053580733e-02 -7.321321053861972e-02 2.81239e-12 6.66282e-11 2 -3.000389658894547e-01 -3.000389658892957e-01 1.58984e-13 6.96245e-11 3 -1.973941077993209e-01 -1.973941077892442e-01 1.00767e-11 1.87040e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.054733552853999e-01 -2.054733552927722e-01 7.37227e-12 3.34478e-11 2 1.437836106885255e-01 1.437836106871453e-01 1.38017e-12 1.56188e-11 3 -1.200473452028652e-01 -1.200473452009831e-01 1.88208e-12 4.91276e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 9.270183683735045e-02 9.270183683936009e-02 2.00964e-12 7.64236e-12 2 -2.220307860123076e-01 -2.220307860117872e-01 5.20417e-13 9.62197e-12 3 -1.071266638262062e-01 -1.071266638222995e-01 3.90668e-12 4.56806e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 2.233434614258131e-01 2.233434614299638e-01 4.15074e-12 5.28574e-11 2 1.545655672990131e-01 1.545655672983110e-01 7.02161e-13 8.70479e-12 3 1.167464614465298e-02 1.167464615028622e-02 5.63324e-12 1.73874e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.776173160906319e-01 -1.776173160912438e-01 6.11927e-13 1.03054e-11 2 -5.269514637893454e-01 -5.269514637910986e-01 1.75315e-12 9.74376e-12 3 -4.363447436048987e-01 -4.363447436035904e-01 1.30829e-12 2.71667e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.275678811575234e-01 -1.275678811579814e-01 4.57967e-13 1.06077e-11 2 7.386023880347696e-02 7.386023880938962e-02 5.91266e-12 1.53821e-12 3 -1.352215665488818e-01 -1.352215665480769e-01 8.04912e-13 3.86130e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 9.960939236067785e-02 9.960939236358990e-02 2.91205e-12 4.02540e-11 2 -1.048840458983219e-01 -1.048840459003781e-01 2.05620e-12 2.70731e-11 3 -5.712142447848969e-02 -5.712142447813682e-02 3.52871e-13 1.41581e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 1.699357609655647e-01 1.699357609635135e-01 2.05125e-12 1.30570e-11 2 2.343060083318465e-01 2.343060083283385e-01 3.50797e-12 5.07896e-10 * 3 -9.021347979994242e-02 -9.021347979647289e-02 3.46953e-12 3.23202e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 1.083488316643239e-01 1.083488316655962e-01 1.27225e-12 2.49969e-10 * 2 -1.871588067609004e-01 -1.871588067612662e-01 3.65791e-13 1.88597e-10 * 3 1.764687877167985e-01 1.764687877157390e-01 1.05951e-12 8.45252e-12 ----------------------------------------------------------------------------------------------------- 27 H 1 -3.802527557900485e-01 -3.802527557885224e-01 1.52611e-12 7.13974e-11 2 6.537940376527546e-01 6.537940376527269e-01 2.76446e-14 3.46567e-11 3 -1.462747055301576e-01 -1.462747055350875e-01 4.92992e-12 1.63146e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 4.885980168370410e-01 4.885980168400870e-01 3.04601e-12 1.18607e-11 2 -5.174299211872675e-01 -5.174299211880301e-01 7.62612e-13 1.26034e-11 3 -5.850292305045530e-03 -5.850292303897983e-03 1.14755e-12 1.77270e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 1.831338443086694e-01 1.831338443062181e-01 2.45129e-12 1.55150e-11 2 8.633251688205294e-02 8.633251688652083e-02 4.46788e-12 2.38647e-11 3 2.598438538657763e-02 2.598438539328313e-02 6.70551e-12 2.84725e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -6.407731329269881e-02 -6.407731329160288e-02 1.09593e-12 3.25426e-11 2 -1.990643486136330e-01 -1.990643486176063e-01 3.97324e-12 3.95182e-11 3 3.244405511884438e-02 3.244405512476288e-02 5.91850e-12 2.06747e-10 * ----------------------------------------------------------------------------------------------------- 31 H 1 -2.434855243097808e-01 -2.434855243102953e-01 5.14533e-13 4.74086e-10 * 2 1.766672987244761e-01 1.766672987247018e-01 2.25708e-13 6.40071e-13 3 -1.930640698107934e-01 -1.930640698111142e-01 3.20827e-13 4.42174e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.076018932388079e-01 -1.076018932367053e-01 2.10255e-12 1.07232e-11 2 -1.697137370002136e-01 -1.697137370042278e-01 4.01418e-12 2.58524e-12 3 -1.426880406817982e-01 -1.426880406859520e-01 4.15371e-12 1.12275e-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 discontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 4.82519e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 5.916637307585714e-01 5.916637308085639e-01 4.99926e-11 1.31808e-10 2 4.768481537152731e-01 4.768481537393419e-01 2.40689e-11 1.11769e-10 3 8.348103610117757e-01 8.348103609118034e-01 9.99724e-11 1.03236e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.019407368417609e+00 3.019407368425149e+00 7.53975e-12 7.83706e-11 2 -1.691291882959578e+00 -1.691291882927705e+00 3.18736e-11 5.12060e-10 3 -2.429131098522443e+00 -2.429131098526294e+00 3.85070e-12 4.29937e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 6.592908429771951e-01 6.592908429574015e-01 1.97936e-11 6.88034e-10 2 4.415490102878916e-01 4.415490102683149e-01 1.95767e-11 8.85139e-11 3 -1.412804750416899e+00 -1.412804750369333e+00 4.75662e-11 6.98356e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.324272087000977e+00 -2.324272086998577e+00 2.40030e-12 2.85830e-10 2 9.705999905247991e-01 9.705999904731051e-01 5.16940e-11 1.82413e-10 3 3.318393607477305e-01 3.318393607211110e-01 2.66194e-11 8.01096e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.951750685914387e-01 -8.951750685876252e-01 3.81351e-12 8.13165e-11 2 -2.061203581065109e-01 -2.061203581104436e-01 3.93274e-12 4.67890e-11 3 1.096238217900031e+00 1.096238217879537e+00 2.04936e-11 4.07829e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.992339116298198e+00 2.992339116298562e+00 3.64153e-13 3.71460e-09 * 2 -2.291922531484933e+00 -2.291922531480574e+00 4.35829e-12 2.49104e-10 3 8.282720256434104e-01 8.282720256307972e-01 1.26132e-11 8.24135e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -5.887864695977483e-01 -5.887864696119672e-01 1.42190e-11 2.78032e-09 * 2 8.159338048764132e-01 8.159338048110296e-01 6.53836e-11 6.67259e-10 3 -4.489692570550363e-01 -4.489692570936566e-01 3.86203e-11 3.11889e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.829813865519286e-02 2.829813858733559e-02 6.78573e-11 1.55238e-10 2 1.157762260404066e+00 1.157762260432842e+00 2.87754e-11 3.88553e-10 3 -1.085820829445570e+00 -1.085820829412658e+00 3.29123e-11 3.65991e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -8.707304090419210e-01 -8.707304090323521e-01 9.56890e-12 1.23923e-10 2 -2.823331275264767e-01 -2.823331275073310e-01 1.91457e-11 1.25730e-10 3 -6.723315488831618e-01 -6.723315488820304e-01 1.13143e-12 9.09809e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.634246614870270e-01 5.634246614740070e-01 1.30199e-11 1.21490e-10 2 9.746624255300643e-01 9.746624254964666e-01 3.35977e-11 4.96768e-10 3 -2.467972221282813e+00 -2.467972221309634e+00 2.68217e-11 2.24638e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 4.463283994494401e+00 4.463283994478395e+00 1.60059e-11 7.16356e-09 * 2 -4.028235497916744e+00 -4.028235497884690e+00 3.20535e-11 3.31774e-10 3 2.982556914969822e+00 2.982556915004206e+00 3.43845e-11 4.37648e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.067723054919802e+00 -4.067723054887479e+00 3.23235e-11 8.74957e-09 * 2 3.484772715741821e+00 3.484772715743076e+00 1.25544e-12 4.31162e-11 3 9.829676912024680e-01 9.829676912004126e-01 2.05536e-12 6.59053e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.925950061223462e+00 -2.925950061126088e+00 9.73741e-11 1.06946e-10 2 3.645016335848563e+00 3.645016335767961e+00 8.06017e-11 4.24547e-09 * 3 1.520745994411105e+00 1.520745994437423e+00 2.63183e-11 1.69714e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -4.509374289203569e-01 -4.509374289228551e-01 2.49822e-12 1.99371e-10 2 -6.957619813957748e-01 -6.957619813858348e-01 9.94005e-12 6.08272e-09 * 3 2.607671395893469e-01 2.607671395748212e-01 1.45257e-11 1.04820e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.003833915901215e+00 -1.003833915942481e+00 4.12668e-11 1.81625e-09 * 2 1.743691853103092e+00 1.743691853087870e+00 1.52223e-11 3.56252e-10 3 -1.846252655338671e+00 -1.846252655324085e+00 1.45859e-11 4.70406e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 9.430034929567358e-01 9.430034929276918e-01 2.90440e-11 1.78904e-10 2 -7.177719088465504e-01 -7.177719088408692e-01 5.68123e-12 9.55181e-11 3 8.878389921196955e-01 8.878389921059335e-01 1.37620e-11 3.26202e-09 * ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.828893039514367e+00 -2.828893039499868e+00 1.44995e-11 2.06791e-10 2 -2.725516785374156e+00 -2.725516785382468e+00 8.31157e-12 9.79443e-11 3 1.246578469739967e+00 1.246578469740869e+00 9.01945e-13 2.39542e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.946981464160435e+00 4.946981464173189e+00 1.27534e-11 2.51574e-10 2 3.784185617651855e-01 3.784185616465934e-01 1.18592e-10 1.77723e-10 3 -3.501549907913613e+00 -3.501549907910324e+00 3.28848e-12 4.09885e-09 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 6.558422268529386e-01 6.558422268538665e-01 9.27924e-13 3.00412e-10 2 -2.862800099132024e-01 -2.862800098934210e-01 1.97814e-11 2.46014e-10 3 9.545491477708660e-01 9.545491477774453e-01 6.57929e-12 5.46375e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -3.379474407124290e+00 -3.379474407165118e+00 4.08278e-11 2.00617e-09 * 2 -2.682232209041632e+00 -2.682232209073453e+00 3.18208e-11 1.31436e-10 3 2.058303844653351e+00 2.058303844618324e+00 3.50271e-11 2.40524e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -7.359886435459772e-01 -7.359886434802201e-01 6.57571e-11 5.35974e-10 2 -3.585084025923149e+00 -3.585084025948609e+00 2.54601e-11 8.12856e-11 3 -3.045077177028192e+00 -3.045077177146789e+00 1.18597e-10 5.14027e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.791050943563164e-01 5.791050943851805e-01 2.88641e-11 2.48827e-10 2 -2.588550970446116e+00 -2.588550970564393e+00 1.18277e-10 1.32470e-10 3 6.803549499000571e-01 6.803549498545811e-01 4.54760e-11 2.19316e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.100038408684759e+00 2.100038408720080e+00 3.53206e-11 1.22735e-10 2 -1.487599836776585e+00 -1.487599836779231e+00 2.64677e-12 1.68853e-10 3 7.286211836397370e-02 7.286211840998991e-02 4.60162e-11 2.00103e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -3.931516562020875e+00 -3.931516562010402e+00 1.04734e-11 1.17135e-10 2 5.100223106187173e+00 5.100223106200299e+00 1.31255e-11 1.95595e-10 3 3.069733936288485e+00 3.069733936277083e+00 1.14020e-11 1.37443e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.088302426530788e+00 -1.088302426544790e+00 1.40017e-11 1.36607e-10 2 1.193450307140663e+00 1.193450307106622e+00 3.40414e-11 4.20356e-10 3 -2.581063108865389e+00 -2.581063108882272e+00 1.68834e-11 3.35035e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 4.288316311769759e-01 4.288316311535846e-01 2.33913e-11 4.94545e-10 2 -1.070112478117049e+00 -1.070112478114265e+00 2.78444e-12 8.05086e-10 3 7.176274339689519e-01 7.176274339001764e-01 6.87755e-11 1.40378e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 4.260112582044911e+00 4.260112582222584e+00 1.77673e-10 5.15298e-10 2 3.402735302000172e+00 3.402735302204932e+00 2.04760e-10 4.31374e-10 3 2.550617155780116e+00 2.550617155779122e+00 9.94760e-13 5.05112e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 3.417963681167149e-01 3.417963680971898e-01 1.95251e-11 6.02273e-09 * 2 3.301275906423981e-01 3.301275906690316e-01 2.66335e-11 1.07666e-08 * 3 -2.008531191313282e-01 -2.008531191473274e-01 1.59993e-11 2.50465e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -4.513962509605576e+00 -4.513962509577155e+00 2.84208e-11 4.05575e-10 2 -2.167511253602316e+00 -2.167511253693781e+00 9.14651e-11 1.11337e-09 3 -2.446797831215034e+00 -2.446797831235695e+00 2.06608e-11 1.40226e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.690649329942797e+00 1.690649329933351e+00 9.44644e-12 2.94851e-11 2 2.134869714366151e+00 2.134869714473391e+00 1.07240e-10 2.52828e-10 3 -6.759431621895702e-01 -6.759431621347234e-01 5.48468e-11 1.96612e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.185528736293092e+00 1.185528736296994e+00 3.90221e-12 1.10976e-08 * 2 5.413104349826015e-01 5.413104349894845e-01 6.88305e-12 2.36833e-10 3 2.334668918731664e+00 2.334668918762736e+00 3.10720e-11 6.33757e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.559488958649249e-01 1.559488958539155e-01 1.10094e-11 1.19553e-10 2 -2.856467096855538e-01 -2.856467096768664e-01 8.68738e-12 3.51842e-10 3 -5.967660055050980e-01 -5.967660055001484e-01 4.94960e-12 1.38884e-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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 2.39794e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = H Ni | a0 = 3.314113353395078 | (Configuration in file "config-HNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 4.266307376109286e-01 4.266307376409055e-01 2.99769e-11 8.10514e-11 2 -4.537598237735149e-01 -4.537598237715300e-01 1.98497e-12 8.02459e-11 3 3.105674225405718e-01 3.105674225550473e-01 1.44755e-11 5.42167e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 2.410347017863157e-01 2.410347018048971e-01 1.85814e-11 1.30665e-10 2 -4.696140358724376e-01 -4.696140358674497e-01 4.98784e-12 8.27096e-11 3 4.590839733997052e-01 4.590839733917672e-01 7.93804e-12 9.46703e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -4.044007702043002e+00 -4.044007702006977e+00 3.60254e-11 1.16488e-10 2 -4.305421012426978e+00 -4.305421012454891e+00 2.79137e-11 3.43076e-10 3 -1.759553527634071e+00 -1.759553527656700e+00 2.26295e-11 1.11134e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 4.561361224088544e-01 4.561361223733141e-01 3.55403e-11 8.12161e-11 2 4.015021086227014e-01 4.015021086102998e-01 1.24016e-11 6.84607e-11 3 -9.549646626792754e-02 -9.549646625460714e-02 1.33204e-11 2.70489e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -3.350271060239782e+00 -3.350271060238941e+00 8.41549e-13 1.63909e-09 * 2 -2.656727047388108e+00 -2.656727047392506e+00 4.39826e-12 1.10243e-10 3 -2.088877081849405e+00 -2.088877081882092e+00 3.26872e-11 1.44347e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.757154566321045e+00 2.757154566324825e+00 3.77920e-12 2.42298e-10 2 4.960524089171619e+00 4.960524089146165e+00 2.54534e-11 1.21195e-08 * 3 -2.103069209514003e+00 -2.103069209559339e+00 4.53362e-11 6.17102e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 2.992905514913331e+00 2.992905515064581e+00 1.51250e-10 4.09924e-10 2 -3.192000567902726e+00 -3.192000567947313e+00 4.45870e-11 2.87600e-10 3 3.571734437887111e+00 3.571734437884681e+00 2.43006e-12 1.16790e-09 * ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.292658668656976e+00 2.292658668556522e+00 1.00454e-10 2.74564e-10 2 6.639772981624553e+00 6.639772981495103e+00 1.29450e-10 2.53517e-10 3 1.010288446111629e+00 1.010288446177563e+00 6.59337e-11 4.01849e-07 * ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.358007042355454e+00 1.358007042358493e+00 3.03912e-12 6.14806e-11 2 4.766723282662390e-01 4.766723282560092e-01 1.02298e-11 2.11859e-11 3 1.428650552514671e+00 1.428650552537944e+00 2.32734e-11 1.37653e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -5.634918918831654e-01 -5.634918919491029e-01 6.59375e-11 2.61611e-10 2 -1.192147368839016e+00 -1.192147368839665e+00 6.48592e-13 2.86577e-09 * 3 1.610181404383979e+00 1.610181404384383e+00 4.03677e-13 4.91309e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 3.818075234944720e-03 3.818075199981744e-03 3.49630e-11 4.32169e-10 2 2.960941068125585e-02 2.960941068230899e-02 1.05314e-12 4.98149e-11 3 5.234339258903746e-01 5.234339258629486e-01 2.74261e-11 8.97422e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -9.271228068505508e-01 -9.271228068018381e-01 4.87127e-11 1.46192e-10 2 -1.095817712166102e+00 -1.095817712168601e+00 2.49867e-12 7.26055e-10 3 -1.640138873182214e+00 -1.640138873186887e+00 4.67315e-12 1.28136e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 1.580706032646418e-01 1.580706032366408e-01 2.80010e-11 2.34507e-10 2 -7.054449009544910e-01 -7.054449009460914e-01 8.39961e-12 2.16884e-10 3 8.072359334150569e-01 8.072359334084100e-01 6.64691e-12 4.76300e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 8.285804686166504e-01 8.285804686126786e-01 3.97171e-12 1.14916e-10 2 -3.646669028709758e-01 -3.646669028790031e-01 8.02736e-12 2.69112e-10 3 3.906921355448230e-01 3.906921355562515e-01 1.14286e-11 1.12564e-09 * ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.078458630347614e+00 -1.078458630396810e+00 4.91958e-11 5.70244e-10 2 -9.746932555804330e-02 -9.746932551224971e-02 4.57936e-11 1.87327e-10 3 -1.025664888749364e+00 -1.025664888720465e+00 2.88987e-11 7.21778e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.656715477793655e+00 -1.656715477787015e+00 6.64024e-12 6.48135e-11 2 -5.804429794201684e-01 -5.804429794216468e-01 1.47837e-12 9.16618e-11 3 3.542291508228759e-01 3.542291508191037e-01 3.77215e-12 9.58204e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 -2.038869027093386e+00 -2.038869027095827e+00 2.44071e-12 4.12772e-11 2 -2.000423259003987e+00 -2.000423259002988e+00 9.99201e-13 4.17494e-10 3 -1.466373377259583e+00 -1.466373377261645e+00 2.06124e-12 1.28238e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.312446515241324e+00 -1.312446515231721e+00 9.60321e-12 3.42281e-10 2 1.621427958715402e+00 1.621427958693395e+00 2.20077e-11 1.42687e-10 3 6.140815772963620e+00 6.140815772929729e+00 3.38911e-11 3.24695e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 8.432731730359200e-01 8.432731730653813e-01 2.94613e-11 1.00388e-10 2 1.597770137457239e+00 1.597770137447583e+00 9.65561e-12 9.96687e-11 3 -1.457444118983814e+00 -1.457444118979086e+00 4.72800e-12 8.76871e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 1.332726451302763e+00 1.332726451299818e+00 2.94498e-12 1.12879e-10 2 1.132212040831335e+00 1.132212040839703e+00 8.36842e-12 1.30899e-10 3 -4.538491473965596e-01 -4.538491474075584e-01 1.09988e-11 2.75682e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 5.566986416481987e-01 5.566986416856833e-01 3.74846e-11 2.44716e-11 2 5.129920105226801e-01 5.129920105275307e-01 4.85068e-12 7.25450e-11 3 -9.991186605427880e-01 -9.991186605266632e-01 1.61248e-11 1.50688e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.408960829536155e-02 2.408960828921955e-02 6.14200e-12 2.15624e-10 2 2.802916184392013e+00 2.802916184385133e+00 6.87983e-12 2.86903e-10 3 -2.281072119087157e+00 -2.281072119133139e+00 4.59823e-11 2.17570e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -9.943495591534659e-01 -9.943495591639931e-01 1.05272e-11 2.24458e-10 2 -2.529182527528552e+00 -2.529182527544348e+00 1.57963e-11 1.91269e-11 3 1.055463690916276e+00 1.055463690905497e+00 1.07792e-11 1.97387e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 2.287214750784268e-01 2.287214750748658e-01 3.56104e-12 1.12754e-10 2 1.187246892776916e+00 1.187246892768987e+00 7.92855e-12 2.82849e-11 3 -1.859694398336464e-01 -1.859694398388758e-01 5.22940e-12 2.38207e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 1.079766378319710e+00 1.079766378294109e+00 2.56009e-11 7.19076e-11 2 2.048771691999196e-01 2.048771691930909e-01 6.82865e-12 1.15431e-10 3 -7.335726568845758e-01 -7.335726569340253e-01 4.94494e-11 3.70047e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.103891254556249e+00 2.103891254600167e+00 4.39178e-11 1.24919e-09 * 2 -1.582094871783010e+00 -1.582094871754640e+00 2.83700e-11 3.97232e-10 3 8.784965867633449e-01 8.784965867264809e-01 3.68640e-11 3.35654e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.718791687912712e+00 -1.718791687979418e+00 6.67058e-11 1.43032e-10 2 -4.917137809223551e-01 -4.917137809459360e-01 2.35809e-11 1.37486e-10 3 -1.077866029247218e+00 -1.077866029173495e+00 7.37226e-11 5.16495e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 8.045757821666634e-01 8.045757821548877e-01 1.17757e-11 2.36372e-10 2 1.375885116569169e-01 1.375885116558734e-01 1.04350e-12 5.07158e-10 3 2.275974203963457e-01 2.275974204015533e-01 5.20758e-12 1.42249e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.204944020953568e+00 -1.204944021083324e+00 1.29756e-10 1.43565e-10 2 -2.680743173363694e+00 -2.680743173390431e+00 2.67368e-11 4.86763e-10 3 -3.621224922885030e+00 -3.621224922880658e+00 4.37161e-12 9.52042e-09 * ----------------------------------------------------------------------------------------------------- 30 H 1 5.391760614697689e-01 5.391760614747240e-01 4.95504e-12 2.59386e-11 2 -4.686638218646866e-02 -4.686638218691829e-02 4.49633e-13 4.56067e-11 3 1.161702281669673e+00 1.161702281665214e+00 4.45888e-12 1.12087e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -7.889120237761126e-01 -7.889120237848432e-01 8.73057e-12 7.77075e-11 2 4.873943003752398e-02 4.873943004388824e-02 6.36426e-12 9.64838e-11 3 -8.457746034267675e-01 -8.457746034292841e-01 2.51665e-12 5.20079e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 6.504650762461324e-01 6.504650762757181e-01 2.95858e-11 3.30997e-10 2 2.690684418004312e+00 2.690684417991780e+00 1.25313e-11 6.08526e-09 * 3 1.904891987524067e+00 1.904891987548397e+00 2.43299e-11 5.92388e-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 = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 9.15723e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.15723e-09 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 9.15723e-09 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.