!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 9.427031078005141e-02 2.97429e-13 7.32910e-12 2 1.801202996043742e-01 1.801202996029211e-01 1.45309e-12 1.98100e-12 3 1.853760692220082e-01 1.853760692215491e-01 4.59105e-13 1.31484e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 1.599969833105301e-01 1.599969833040886e-01 6.44157e-12 6.25834e-11 2 -2.985558837533961e-01 -2.985558837664554e-01 1.30593e-11 3.29264e-11 3 3.349268060283810e-02 3.349268060124017e-02 1.59793e-12 2.99175e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.614434274150169e-01 -1.614434274201751e-01 5.15823e-12 2.69933e-10 * 2 2.405183704334739e-01 2.405183704320618e-01 1.41215e-12 1.60695e-11 3 1.473151407550643e-01 1.473151407514627e-01 3.60159e-12 4.36864e-10 * ----------------------------------------------------------------------------------------------------- 4 H 1 1.907045828513655e-01 1.907045828490087e-01 2.35686e-12 3.11241e-11 2 -1.707738359224062e-01 -1.707738359241966e-01 1.79043e-12 2.03676e-11 3 -1.431691472494934e-01 -1.431691472475007e-01 1.99268e-12 5.96564e-12 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.449345019937825e-01 -1.449345019945342e-01 7.51621e-13 4.07986e-10 * 2 2.798585526406923e-01 2.798585526402618e-01 4.30489e-13 1.23609e-10 3 -2.711701651466671e-02 -2.711701651501878e-02 3.52076e-13 1.49973e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -7.910924468782479e-02 -7.910924468575328e-02 2.07151e-12 6.78149e-12 2 -1.156353609974698e-01 -1.156353609955433e-01 1.92651e-12 5.09938e-12 3 7.086195256521682e-02 7.086195257160471e-02 6.38789e-12 6.94316e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.721908369052811e-02 -5.721908368954205e-02 9.86058e-13 6.07925e-12 2 5.660428408256165e-01 5.660428408288931e-01 3.27660e-12 7.92499e-12 3 5.601502609099671e-01 5.601502609211855e-01 1.12184e-11 2.44902e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 1.773912498213803e-01 1.773912498275175e-01 6.13726e-12 7.82227e-12 2 3.990048633338969e-02 3.990048633499755e-02 1.60786e-12 2.63524e-11 3 1.120381394490285e-01 1.120381394426630e-01 6.36552e-12 8.90957e-12 ----------------------------------------------------------------------------------------------------- 9 H 1 1.481524338703978e-01 1.481524338682695e-01 2.12835e-12 1.37632e-11 2 2.594286090909764e-01 2.594286090904215e-01 5.54889e-13 1.87055e-11 3 2.253917740017163e-01 2.253917740030779e-01 1.36161e-12 2.53175e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.278663134567650e-01 -1.278663134558282e-01 9.36834e-13 1.82745e-11 2 -1.114203714273381e-01 -1.114203714293041e-01 1.96604e-12 1.86612e-11 3 2.052170685128140e-01 2.052170685062199e-01 6.59406e-12 4.22735e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.747693057832180e-01 -3.747693057783849e-01 4.83313e-12 3.63846e-11 2 7.934010698898329e-02 7.934010698270294e-02 6.28035e-12 4.48094e-11 3 -2.439798834770317e-02 -2.439798835044304e-02 2.73987e-12 2.84783e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 1.441013693642794e-01 1.441013693733404e-01 9.06109e-12 2.57147e-12 2 -1.995284542539511e-01 -1.995284542540645e-01 1.13326e-13 1.00171e-11 3 -1.301050238262987e-01 -1.301050238238851e-01 2.41357e-12 1.15182e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 4.969817736203284e-01 4.969817736202061e-01 1.22347e-13 1.36888e-11 2 3.749497649574499e-01 3.749497649571401e-01 3.09752e-13 2.68633e-11 3 4.710896852226011e-01 4.710896852221044e-01 4.96714e-13 3.25694e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.090542169362417e-01 -1.090542169388881e-01 2.64641e-12 3.29688e-11 2 -1.736010599868198e-01 -1.736010599836752e-01 3.14462e-12 9.32021e-12 3 9.081928444549631e-02 9.081928444512301e-02 3.73299e-13 9.15432e-12 ----------------------------------------------------------------------------------------------------- 15 H 1 -3.984538455881378e-01 -3.984538455939839e-01 5.84610e-12 2.99529e-11 2 3.138752225154954e-02 3.138752224995681e-02 1.59273e-12 1.04786e-10 3 -2.809145654424958e-01 -2.809145654495393e-01 7.04348e-12 3.38253e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.873142164089202e-01 -1.873142164074143e-01 1.50582e-12 5.32670e-07 * 2 -3.904120953930130e-01 -3.904120953942760e-01 1.26293e-12 1.72775e-10 * 3 -2.861260860871854e-01 -2.861260860911965e-01 4.01112e-12 4.12722e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 2.421835576430629e-01 2.421835576421873e-01 8.75661e-13 2.04814e-11 2 1.123433053771870e-01 1.123433053760531e-01 1.13391e-12 1.71889e-11 3 1.748523370026184e-01 1.748523370009636e-01 1.65482e-12 5.95671e-12 ----------------------------------------------------------------------------------------------------- 18 H 1 -7.321321053580733e-02 -7.321321053861982e-02 2.81249e-12 6.66282e-11 2 -3.000389658894547e-01 -3.000389658892959e-01 1.58817e-13 6.96246e-11 3 -1.973941077993209e-01 -1.973941077970698e-01 2.25117e-12 1.30232e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.054733552853999e-01 -2.054733552927724e-01 7.37246e-12 3.34479e-11 2 1.437836106885255e-01 1.437836106871454e-01 1.38006e-12 1.56187e-11 3 -1.200473452028652e-01 -1.200473452009833e-01 1.88191e-12 4.91275e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 9.270183683735045e-02 9.270183683936016e-02 2.00971e-12 7.64239e-12 2 -2.220307860123076e-01 -2.220307860117874e-01 5.20195e-13 9.62194e-12 3 -1.071266638262062e-01 -1.071266638222996e-01 3.90658e-12 4.56806e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 2.233434614258131e-01 2.233434614299639e-01 4.15085e-12 5.28573e-11 2 1.545655672990131e-01 1.545655672983111e-01 7.02022e-13 8.70468e-12 3 1.167464614465298e-02 1.167464615028624e-02 5.63326e-12 1.73874e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.776173160906319e-01 -1.776173160912439e-01 6.12038e-13 1.03055e-11 2 -5.269514637893454e-01 -5.269514637910990e-01 1.75360e-12 9.74409e-12 3 -4.363447436048987e-01 -4.363447436035902e-01 1.30851e-12 2.71668e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.275678811575234e-01 -1.275678811579815e-01 4.58078e-13 1.06077e-11 2 7.386023880347696e-02 7.386023880938970e-02 5.91274e-12 1.53824e-12 3 -1.352215665488818e-01 -1.352215665480770e-01 8.04801e-13 3.86122e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 9.960939236067785e-02 9.960939236359000e-02 2.91214e-12 4.02540e-11 2 -1.048840458983219e-01 -1.048840459003782e-01 2.05629e-12 2.70732e-11 3 -5.712142447848969e-02 -5.712142447813687e-02 3.52822e-13 1.41581e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 1.699357609655647e-01 1.699357609635135e-01 2.05125e-12 1.30571e-11 2 2.343060083318465e-01 2.343060083283383e-01 3.50819e-12 5.07896e-10 * 3 -9.021347979994242e-02 -9.021347979647297e-02 3.46945e-12 3.23201e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 1.083488316643239e-01 1.083488316655962e-01 1.27222e-12 2.49969e-10 * 2 -1.871588067609004e-01 -1.871588067612661e-01 3.65680e-13 1.88597e-10 * 3 1.764687877167985e-01 1.764687877157392e-01 1.05935e-12 8.45263e-12 ----------------------------------------------------------------------------------------------------- 27 H 1 -3.802527557900485e-01 -3.802527557885228e-01 1.52572e-12 7.13977e-11 2 6.537940376527546e-01 6.537940376527274e-01 2.72005e-14 3.46569e-11 3 -1.462747055301576e-01 -1.462747055350876e-01 4.93003e-12 1.63146e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 4.885980168370410e-01 4.885980168400873e-01 3.04634e-12 1.18607e-11 2 -5.174299211872675e-01 -5.174299211880304e-01 7.62945e-13 1.26034e-11 3 -5.850292305045530e-03 -5.850292303897987e-03 1.14754e-12 1.77270e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 1.831338443086694e-01 1.831338443062182e-01 2.45115e-12 1.55151e-11 2 8.633251688205294e-02 8.633251688652090e-02 4.46795e-12 2.38647e-11 3 2.598438538657763e-02 2.598438539328315e-02 6.70552e-12 2.84724e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -6.407731329269881e-02 -6.407731329160295e-02 1.09586e-12 3.25426e-11 2 -1.990643486136330e-01 -1.990643486176064e-01 3.97338e-12 3.95182e-11 3 3.244405511884438e-02 3.244405512476287e-02 5.91849e-12 2.06747e-10 * ----------------------------------------------------------------------------------------------------- 31 H 1 -2.434855243097808e-01 -2.434855243102952e-01 5.14422e-13 4.74086e-10 * 2 1.766672987244761e-01 1.766672987247019e-01 2.25819e-13 6.40127e-13 3 -1.930640698107934e-01 -1.930640698111142e-01 3.20771e-13 4.42173e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.076018932388079e-01 -1.076018932367054e-01 2.10246e-12 1.07231e-11 2 -1.697137370002136e-01 -1.697137370042279e-01 4.01429e-12 2.58524e-12 3 -1.426880406817982e-01 -1.426880406859521e-01 4.15382e-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 = ----------------------- = 4.82521e-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 5.916637308085646e-01 4.99932e-11 1.31808e-10 2 4.768481537152731e-01 4.768481537393424e-01 2.40693e-11 1.11769e-10 3 8.348103610117757e-01 8.348103609118042e-01 9.99716e-11 1.03236e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.019407368417609e+00 3.019407368425147e+00 7.53841e-12 7.83711e-11 2 -1.691291882959578e+00 -1.691291882927706e+00 3.18721e-11 5.12060e-10 3 -2.429131098522443e+00 -2.429131098526296e+00 3.85292e-12 4.29934e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 6.592908429771951e-01 6.592908429574016e-01 1.97935e-11 6.88035e-10 2 4.415490102878916e-01 4.415490102683153e-01 1.95763e-11 8.85139e-11 3 -1.412804750416899e+00 -1.412804750369334e+00 4.75651e-11 6.98355e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.324272087000977e+00 -2.324272086998579e+00 2.39808e-12 2.85832e-10 2 9.705999905247991e-01 9.705999904731059e-01 5.16932e-11 1.82413e-10 3 3.318393607477305e-01 3.318393607211114e-01 2.66191e-11 8.01099e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.951750685914387e-01 -8.951750685876260e-01 3.81273e-12 8.13167e-11 2 -2.061203581065109e-01 -2.061203581104438e-01 3.93294e-12 4.67890e-11 3 1.096238217900031e+00 1.096238217879538e+00 2.04927e-11 4.07832e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.992339116298198e+00 2.992339116298561e+00 3.62821e-13 3.71460e-09 * 2 -2.291922531484933e+00 -2.291922531480576e+00 4.35652e-12 2.49106e-10 3 8.282720256434104e-01 8.282720256307978e-01 1.26126e-11 8.24130e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -5.887864695977483e-01 -5.887864696119669e-01 1.42186e-11 2.78032e-09 * 2 8.159338048764132e-01 8.159338048110304e-01 6.53828e-11 6.67259e-10 3 -4.489692570550363e-01 -4.489692570936569e-01 3.86207e-11 3.11889e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.829813865519286e-02 2.829813858733562e-02 6.78572e-11 1.55238e-10 2 1.157762260404066e+00 1.157762260426534e+00 2.24680e-11 3.93257e-10 3 -1.085820829445570e+00 -1.085820829412659e+00 3.29110e-11 3.65990e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -8.707304090419210e-01 -8.707304090323529e-01 9.56812e-12 1.23923e-10 2 -2.823331275264767e-01 -2.823331275073315e-01 1.91452e-11 1.25730e-10 3 -6.723315488831618e-01 -6.723315488820311e-01 1.13076e-12 9.09804e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.634246614870270e-01 5.634246614740074e-01 1.30196e-11 1.21490e-10 2 9.746624255300643e-01 9.746624254964675e-01 3.35968e-11 4.96768e-10 3 -2.467972221282813e+00 -2.467972221309636e+00 2.68239e-11 2.24637e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 4.463283994494401e+00 4.463283994478393e+00 1.60085e-11 7.16356e-09 * 2 -4.028235497916744e+00 -4.028235497884693e+00 3.20508e-11 3.31774e-10 3 2.982556914969822e+00 2.982556915004209e+00 3.43867e-11 4.37649e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.067723054919802e+00 -4.067723054887477e+00 3.23253e-11 8.74957e-09 * 2 3.484772715741821e+00 3.484772715743079e+00 1.25810e-12 4.31188e-11 3 9.829676912024680e-01 9.829676912004147e-01 2.05325e-12 6.59043e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.925950061223462e+00 -2.925950061126090e+00 9.73719e-11 1.06948e-10 2 3.645016335848563e+00 3.645016335767960e+00 8.06035e-11 4.24548e-09 * 3 1.520745994411105e+00 1.520745994437422e+00 2.63176e-11 1.69714e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -4.509374289203569e-01 -4.509374289228555e-01 2.49861e-12 1.99371e-10 2 -6.957619813957748e-01 -6.957619813858343e-01 9.94049e-12 6.08272e-09 * 3 2.607671395893469e-01 2.607671395748214e-01 1.45255e-11 1.04820e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.003833915901215e+00 -1.003833915942483e+00 4.12679e-11 1.81625e-09 * 2 1.743691853103092e+00 1.743691853087871e+00 1.52209e-11 3.56251e-10 3 -1.846252655338671e+00 -1.846252655324087e+00 1.45843e-11 4.70407e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 9.430034929567358e-01 9.430034929276931e-01 2.90427e-11 1.78903e-10 2 -7.177719088465504e-01 -7.177719088408698e-01 5.68057e-12 9.55186e-11 3 8.878389921196955e-01 8.878389921059331e-01 1.37624e-11 3.26202e-09 * ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.828893039514367e+00 -2.828893039499869e+00 1.44986e-11 2.06793e-10 2 -2.725516785374156e+00 -2.725516785382470e+00 8.31379e-12 9.79465e-11 3 1.246578469739967e+00 1.246578469740870e+00 9.02833e-13 2.39542e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.946981464160435e+00 4.946981464173192e+00 1.27569e-11 2.51577e-10 2 3.784185617651855e-01 3.784185616465936e-01 1.18592e-10 1.77723e-10 3 -3.501549907913613e+00 -3.501549907910322e+00 3.29026e-12 4.09886e-09 * ----------------------------------------------------------------------------------------------------- 19 Ni 1 6.558422268529386e-01 6.558422268538671e-01 9.28480e-13 3.00412e-10 2 -2.862800099132024e-01 -2.862800098934212e-01 1.97812e-11 2.46014e-10 3 9.545491477708660e-01 9.545491477774461e-01 6.58018e-12 5.46375e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -3.379474407124290e+00 -3.379474407117026e+00 7.26441e-12 1.42397e-09 2 -2.682232209041632e+00 -2.682232209073455e+00 3.18234e-11 1.31435e-10 3 2.058303844653351e+00 2.058303844618325e+00 3.50258e-11 2.40524e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -7.359886435459772e-01 -7.359886434802205e-01 6.57566e-11 5.35974e-10 2 -3.585084025923149e+00 -3.585084025948613e+00 2.54636e-11 8.12856e-11 3 -3.045077177028192e+00 -3.045077177146792e+00 1.18600e-10 5.14028e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.791050943563164e-01 5.791050943851812e-01 2.88648e-11 2.48827e-10 2 -2.588550970446116e+00 -2.588550970564395e+00 1.18279e-10 1.32472e-10 3 6.803549499000571e-01 6.803549498545818e-01 4.54753e-11 2.19315e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.100038408684759e+00 2.100038408720081e+00 3.53220e-11 1.22735e-10 2 -1.487599836776585e+00 -1.487599836779233e+00 2.64810e-12 1.68852e-10 3 7.286211836397370e-02 7.286211840998996e-02 4.60163e-11 2.00103e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -3.931516562020875e+00 -3.931516562010405e+00 1.04707e-11 1.17138e-10 2 5.100223106187173e+00 5.100223106200302e+00 1.31282e-11 1.95595e-10 3 3.069733936288485e+00 3.069733936277086e+00 1.13993e-11 1.37443e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.088302426530788e+00 -1.088302426544791e+00 1.40028e-11 1.36607e-10 2 1.193450307140663e+00 1.193450307106623e+00 3.40405e-11 4.20356e-10 3 -2.581063108865389e+00 -2.581063108882275e+00 1.68860e-11 3.35034e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 4.288316311769759e-01 4.288316311535849e-01 2.33910e-11 4.94545e-10 2 -1.070112478117049e+00 -1.070112478114265e+00 2.78377e-12 8.05086e-10 3 7.176274339689519e-01 7.176274339001771e-01 6.87748e-11 1.40378e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 4.260112582044912e+00 4.260112582222588e+00 1.77676e-10 5.15302e-10 2 3.402735302000171e+00 3.402735302204935e+00 2.04763e-10 4.31372e-10 3 2.550617155780116e+00 2.550617155779124e+00 9.92095e-13 5.05103e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 3.417963681167144e-01 3.417963680971896e-01 1.95248e-11 6.02273e-09 * 2 3.301275906423987e-01 3.301275906690314e-01 2.66328e-11 1.07666e-08 * 3 -2.008531191313281e-01 -2.008531191473276e-01 1.59996e-11 2.50465e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -4.513962509605576e+00 -4.513962509577159e+00 2.84164e-11 4.05576e-10 2 -2.167511253602316e+00 -2.167511253693783e+00 9.14668e-11 1.11337e-09 3 -2.446797831215034e+00 -2.446797831235697e+00 2.06635e-11 1.40226e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.690649329942797e+00 1.690649329933352e+00 9.44489e-12 2.94851e-11 2 2.134869714366151e+00 2.134869714473393e+00 1.07243e-10 2.52828e-10 3 -6.759431621895702e-01 -6.759431621347243e-01 5.48459e-11 1.96612e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.185528736293092e+00 1.185528736296994e+00 3.90155e-12 1.10976e-08 * 2 5.413104349826015e-01 5.413104349894851e-01 6.88360e-12 2.36833e-10 3 2.334668918731664e+00 2.334668918762738e+00 3.10734e-11 6.33756e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.559488958649249e-01 1.559488958539157e-01 1.10092e-11 1.19553e-10 2 -2.856467096855538e-01 -2.856467096768667e-01 8.68711e-12 3.51842e-10 3 -5.967660055050980e-01 -5.967660055001490e-01 4.94893e-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 4.266307376409059e-01 2.99773e-11 8.10514e-11 2 -4.537598237735149e-01 -4.537598237715303e-01 1.98458e-12 8.02459e-11 3 3.105674225405718e-01 3.105674225550476e-01 1.44758e-11 5.42166e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 2.410347017863157e-01 2.410347018048973e-01 1.85816e-11 1.30665e-10 2 -4.696140358724376e-01 -4.696140358674501e-01 4.98745e-12 8.27097e-11 3 4.590839733997052e-01 4.590839733917679e-01 7.93732e-12 9.46705e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -4.044007702043002e+00 -4.044007702006981e+00 3.60210e-11 1.16486e-10 2 -4.305421012426978e+00 -4.305421012454895e+00 2.79172e-11 3.43074e-10 3 -1.759553527634071e+00 -1.759553527656702e+00 2.26310e-11 1.11134e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 4.561361224088544e-01 4.561361223733145e-01 3.55399e-11 8.12162e-11 2 4.015021086227014e-01 4.015021086103002e-01 1.24012e-11 6.84607e-11 3 -9.549646626792754e-02 -9.549646625460723e-02 1.33203e-11 2.70489e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -3.350271060239784e+00 -3.350271060238939e+00 8.44658e-13 1.63909e-09 * 2 -2.656727047388096e+00 -2.656727047392508e+00 4.41203e-12 1.10245e-10 3 -2.088877081849390e+00 -2.088877081882094e+00 3.27041e-11 1.44344e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.757154566321046e+00 2.757154566324827e+00 3.78142e-12 2.42294e-10 2 4.960524089171619e+00 4.960524089146164e+00 2.54552e-11 1.21195e-08 * 3 -2.103069209514004e+00 -2.103069209559341e+00 4.53371e-11 6.17102e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 2.992905514913331e+00 2.992905515064583e+00 1.51253e-10 4.09923e-10 2 -3.192000567902726e+00 -3.192000567947316e+00 4.45901e-11 2.87602e-10 3 3.571734437887111e+00 3.571734437884684e+00 2.42695e-12 1.16790e-09 * ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.292658668656978e+00 2.292658668556523e+00 1.00454e-10 2.74563e-10 2 6.639772981624541e+00 6.639772981495109e+00 1.29432e-10 2.53517e-10 3 1.010288446111614e+00 1.010288446177562e+00 6.59479e-11 4.01849e-07 * ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.358007042355454e+00 1.358007042358493e+00 3.03868e-12 6.14793e-11 2 4.766723282662390e-01 4.766723282560096e-01 1.02294e-11 2.11857e-11 3 1.428650552514671e+00 1.428650552537944e+00 2.32727e-11 1.37653e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -5.634918918831654e-01 -5.634918919491033e-01 6.59379e-11 2.61610e-10 2 -1.192147368839016e+00 -1.192147368839664e+00 6.47926e-13 2.86577e-09 * 3 1.610181404383979e+00 1.610181404384384e+00 4.04565e-13 4.91303e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 3.818075234944720e-03 3.818075199981743e-03 3.49630e-11 4.32169e-10 2 2.960941068125585e-02 2.960941068230901e-02 1.05316e-12 4.98149e-11 3 5.234339258903746e-01 5.234339258629491e-01 2.74255e-11 8.97421e-10 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -9.271228068505508e-01 -9.271228068018388e-01 4.87120e-11 1.46192e-10 2 -1.095817712166102e+00 -1.095817712168600e+00 2.49800e-12 7.26054e-10 3 -1.640138873182214e+00 -1.640138873186889e+00 4.67493e-12 1.28136e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 1.580706032646418e-01 1.580706032366410e-01 2.80007e-11 2.34507e-10 2 -7.054449009544910e-01 -7.054449009460919e-01 8.39906e-12 2.16884e-10 3 8.072359334150569e-01 8.072359334084108e-01 6.64613e-12 4.76300e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 8.285804686166504e-01 8.285804686126794e-01 3.97093e-12 1.14916e-10 2 -3.646669028709758e-01 -3.646669028790033e-01 8.02758e-12 2.69112e-10 3 3.906921355448230e-01 3.906921355562513e-01 1.14284e-11 1.12564e-09 * ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.078458630347614e+00 -1.078458630396811e+00 4.91964e-11 5.70244e-10 2 -9.746932555804330e-02 -9.746932551224981e-02 4.57935e-11 1.87327e-10 3 -1.025664888749364e+00 -1.025664888720466e+00 2.88978e-11 7.21772e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.656715477793655e+00 -1.656715477787017e+00 6.63891e-12 6.48146e-11 2 -5.804429794201684e-01 -5.804429794216471e-01 1.47871e-12 9.16618e-11 3 3.542291508228759e-01 3.542291508191041e-01 3.77176e-12 9.58204e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 -2.038869027093386e+00 -2.038869027095828e+00 2.44205e-12 4.12763e-11 2 -2.000423259003987e+00 -2.000423259002986e+00 1.00053e-12 4.17494e-10 3 -1.466373377259583e+00 -1.466373377261646e+00 2.06279e-12 1.28238e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.312446515241324e+00 -1.312446515231722e+00 9.60232e-12 3.42281e-10 2 1.621427958715402e+00 1.621427958693396e+00 2.20064e-11 1.42686e-10 3 6.140815772963620e+00 6.140815772929734e+00 3.38858e-11 3.24693e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 8.432731730359200e-01 8.432731730653819e-01 2.94619e-11 1.00388e-10 2 1.597770137457239e+00 1.597770137447584e+00 9.65428e-12 9.96698e-11 3 -1.457444118983814e+00 -1.457444118979085e+00 4.72866e-12 8.76871e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 1.332726451302763e+00 1.332726451299820e+00 2.94365e-12 1.12879e-10 2 1.132212040831335e+00 1.132212040839704e+00 8.36908e-12 1.30899e-10 3 -4.538491473965596e-01 -4.538491474075587e-01 1.09991e-11 2.75685e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 5.566986416481987e-01 5.566986416856838e-01 3.74851e-11 2.44713e-11 2 5.129920105226801e-01 5.129920105275320e-01 4.85190e-12 7.25439e-11 3 -9.991186605427880e-01 -9.991186605266639e-01 1.61241e-11 1.50688e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.408960829536155e-02 2.408960828921956e-02 6.14198e-12 2.15624e-10 2 2.802916184392013e+00 2.802916184385137e+00 6.87539e-12 2.86900e-10 3 -2.281072119087157e+00 -2.281072119133142e+00 4.59850e-11 2.17569e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -9.943495591534659e-01 -9.943495591639941e-01 1.05282e-11 2.24458e-10 2 -2.529182527528552e+00 -2.529182527544351e+00 1.57998e-11 1.91283e-11 3 1.055463690916276e+00 1.055463690905497e+00 1.07789e-11 1.97395e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 2.287214750784268e-01 2.287214750748660e-01 3.56085e-12 1.12754e-10 2 1.187246892776916e+00 1.187246892768989e+00 7.92721e-12 2.82852e-11 3 -1.859694398336464e-01 -1.859694398388757e-01 5.22932e-12 2.38207e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 1.079766378319710e+00 1.079766378294110e+00 2.56000e-11 7.19083e-11 2 2.048771691999196e-01 2.048771691930910e-01 6.82851e-12 1.15431e-10 3 -7.335726568845758e-01 -7.335726569340258e-01 4.94500e-11 3.70045e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 2.103891254556249e+00 2.103891254600169e+00 4.39195e-11 1.24919e-09 * 2 -1.582094871783010e+00 -1.582094871754641e+00 2.83686e-11 3.97234e-10 3 8.784965867633449e-01 8.784965867264815e-01 3.68634e-11 3.35665e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.718791687912671e+00 -1.718791687979419e+00 6.67486e-11 1.43031e-10 2 -4.917137809223365e-01 -4.917137809459365e-01 2.36000e-11 1.37485e-10 3 -1.077866029247240e+00 -1.077866029220087e+00 2.71529e-11 1.44956e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 8.045757821666634e-01 8.045757821548885e-01 1.17749e-11 2.36371e-10 2 1.375885116569169e-01 1.375885116558734e-01 1.04355e-12 5.07158e-10 3 2.275974203963457e-01 2.275974204015534e-01 5.20775e-12 1.42248e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.204944020953593e+00 -1.204944021083325e+00 1.29732e-10 1.43565e-10 2 -2.680743173363697e+00 -2.680743173390434e+00 2.67373e-11 4.86760e-10 3 -3.621224922885009e+00 -3.621224922880657e+00 4.35163e-12 9.52042e-09 * ----------------------------------------------------------------------------------------------------- 30 H 1 5.391760614697689e-01 5.391760614747246e-01 4.95570e-12 2.59389e-11 2 -4.686638218646866e-02 -4.686638218691827e-02 4.49613e-13 4.56067e-11 3 1.161702281669673e+00 1.161702281665216e+00 4.45755e-12 1.12089e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -7.889120237761126e-01 -7.889120237848447e-01 8.73213e-12 7.77084e-11 2 4.873943003752398e-02 4.873943004388828e-02 6.36430e-12 9.64838e-11 3 -8.457746034267675e-01 -8.457746034292849e-01 2.51743e-12 5.20079e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 6.504650762461157e-01 6.504650762190246e-01 2.70911e-11 1.02986e-10 2 2.690684418004296e+00 2.690684417979897e+00 2.43983e-11 9.50289e-11 3 1.904891987524068e+00 1.904891987548398e+00 2.43301e-11 5.92377e-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.