!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Angelo_Moody_Baskes_modified_by_Tehranchi_Curtin_Song_Ni_H__MO_535504325462_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 = 2.42576599121 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.370665140541336e+00 1.370665140568390e+00 2.70537e-11 7.36056e-11 2 1.667441399100855e+00 1.667441399108710e+00 7.85438e-12 8.32265e-11 3 1.899515958849776e+00 1.899515958878786e+00 2.90101e-11 1.63840e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.132915836897449e-01 -1.132915837086160e-01 1.88711e-11 2.25733e-10 2 -9.684078371073129e-01 -9.684078371163072e-01 8.99425e-12 1.58869e-10 3 1.254173872512782e+00 1.254173872544342e+00 3.15603e-11 1.36662e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -8.679363060968095e-01 -8.679363061412305e-01 4.44210e-11 1.64932e-10 2 1.308394195104628e+00 1.308394195082710e+00 2.19178e-11 7.19161e-10 3 -2.126147010456309e-01 -2.126147010508823e-01 5.25144e-12 2.56309e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 1.244962623128843e+00 1.244962623129560e+00 7.17426e-13 4.86406e-11 2 -1.128006827294747e+00 -1.128006827312643e+00 1.78957e-11 1.24342e-10 3 -8.282867224474978e-01 -8.282867224300565e-01 1.74413e-11 4.10899e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 2.696581980033510e-02 2.696581985440743e-02 5.40723e-11 2.95822e-10 2 1.793786970112335e+00 1.793786970089348e+00 2.29869e-11 9.09892e-11 3 6.064816868334759e-01 6.064816868310735e-01 2.40241e-12 1.24495e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.453618639704695e+00 -1.453618639728740e+00 2.40457e-11 2.35154e-10 2 -7.299713696451358e-01 -7.299713696286210e-01 1.65148e-11 1.76878e-10 3 1.703922395223643e+00 1.703922395211402e+00 1.22404e-11 8.92334e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.310356880232675e-01 -5.310356879609599e-01 6.23076e-11 4.00577e-10 2 1.046938197238874e+00 1.046938197229338e+00 9.53659e-12 1.97412e-10 3 -4.429407724760953e-01 -4.429407725142440e-01 3.81487e-11 1.50377e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 3.716118888581364e-01 3.716118888578155e-01 3.20854e-13 2.12667e-11 2 -8.471804915905167e-01 -8.471804915386927e-01 5.18240e-11 5.23118e-11 3 -3.635701326481677e-01 -3.635701326332519e-01 1.49157e-11 1.30593e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 8.277414150690743e-01 8.277414150922797e-01 2.32054e-11 3.44253e-10 2 5.148959602242594e-01 5.148959601863302e-01 3.79292e-11 4.07123e-10 3 1.797529471391372e+00 1.797529471420913e+00 2.95408e-11 4.83764e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -6.013081560125675e-01 -6.013081560078780e-01 4.68947e-12 1.31889e-09 2 -1.042651001122187e+00 -1.042651001109366e+00 1.28209e-11 7.35678e-10 3 6.615370070978334e-01 6.615370070506978e-01 4.71355e-11 4.49123e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -1.038838399151365e+00 -1.038838399136853e+00 1.45119e-11 2.25789e-10 2 1.636337441532862e-01 1.636337440888531e-01 6.44331e-11 9.63962e-10 3 -5.283490050327433e-01 -5.283490050156904e-01 1.70529e-11 2.39812e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 1.175000335158919e+00 1.175000335079463e+00 7.94564e-11 7.46905e-11 2 -1.613465150874632e+00 -1.613465150807899e+00 6.67335e-11 2.41291e-10 3 -4.015427475784463e-01 -4.015427470979748e-01 4.80471e-10 1.01642e-08 * ----------------------------------------------------------------------------------------------------- 13 H 1 4.892158041737773e-01 4.892158042130258e-01 3.92485e-11 1.06939e-10 2 4.447257212063627e-01 4.447257211971248e-01 9.23789e-12 3.14238e-09 * 3 -1.774063957121729e-01 -1.774063958593827e-01 1.47210e-10 2.16475e-09 * ----------------------------------------------------------------------------------------------------- 14 H 1 -1.179447937826769e+00 -1.179447937812678e+00 1.40910e-11 1.03179e-10 2 -1.315952769261939e+00 -1.315952769332169e+00 7.02294e-11 2.19669e-10 3 1.385414663024953e+00 1.385414662998218e+00 2.67355e-11 6.99182e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 5.118329877400779e-01 5.118329876477262e-01 9.23517e-11 4.16655e-10 2 9.554350356318471e-01 9.554350356895939e-01 5.77468e-11 4.13982e-10 3 -2.136117182165373e-01 -2.136117181820747e-01 3.44626e-11 3.01201e-09 * ----------------------------------------------------------------------------------------------------- 16 H 1 3.078937513830197e-01 3.078937513122598e-01 7.07599e-11 2.72790e-10 2 3.847992332649256e-01 3.847992331697950e-01 9.51306e-11 1.92310e-10 3 -4.090487637522715e-01 -4.090487637916893e-01 3.94178e-11 2.04284e-09 * ----------------------------------------------------------------------------------------------------- 17 H 1 1.917275017919675e+00 1.917275017924530e+00 4.85434e-12 2.43404e-10 2 1.386529932171276e+00 1.386529932148698e+00 2.25779e-11 2.49500e-10 3 6.910615056041474e-01 6.910615056141375e-01 9.99012e-12 9.84296e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -6.073739936915813e-01 -6.073739936879574e-01 3.62388e-12 3.07379e-10 2 -1.212872404975712e+00 -1.212872404990242e+00 1.45302e-11 2.32298e-10 3 7.641112740375533e-01 7.641112742105328e-01 1.72980e-10 2.48049e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -7.599987719136002e-01 -7.599987718149074e-01 9.86928e-11 7.71290e-10 2 2.062023441038669e+00 2.062023441023573e+00 1.50959e-11 7.36691e-11 3 -1.254929741391541e+00 -1.254929741387522e+00 4.01945e-12 9.58624e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 1.605625123211300e+00 1.605625123152224e+00 5.90756e-11 1.74795e-10 2 -1.364704721864333e+00 -1.364704721869310e+00 4.97713e-12 1.73546e-10 3 -1.733805258754737e+00 -1.733805258771613e+00 1.68761e-11 2.90546e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 6.903571969328328e-01 6.903571969637796e-01 3.09468e-11 1.25326e-10 2 1.376392284721280e+00 1.376392284743523e+00 2.22435e-11 2.22453e-10 3 7.861364113520206e-01 7.861364113377699e-01 1.42507e-11 1.48688e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.202216146812353e+00 -1.202216146810465e+00 1.88805e-12 7.65938e-11 2 -1.098880986965220e+00 -1.098880986986339e+00 2.11184e-11 1.39827e-10 3 4.721377442721599e-01 4.721377442260069e-01 4.61530e-11 2.33060e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.724041658215010e+00 -1.724041658174639e+00 4.03719e-11 1.44880e-09 * 2 1.010667801107032e+00 1.010667801040668e+00 6.63640e-11 4.42687e-10 3 -1.917168946509959e+00 -1.917168946556835e+00 4.68761e-11 2.97962e-09 * ----------------------------------------------------------------------------------------------------- 24 H 1 2.761341052335564e-01 2.761341052698841e-01 3.63277e-11 2.32763e-10 2 -6.593156310864344e-01 -6.593156310794086e-01 7.02582e-12 5.22443e-11 3 -1.461967550922576e+00 -1.461967550976629e+00 5.40525e-11 7.43025e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 2.763252770186221e-01 2.763252770494053e-01 3.07833e-11 3.60219e-10 2 4.221297102341958e-01 4.221297101941886e-01 4.00072e-11 1.25473e-09 3 -5.226589290909196e-01 -5.226589290974030e-01 6.48337e-12 1.26214e-09 ----------------------------------------------------------------------------------------------------- 26 H 1 -3.561067725113528e-01 -3.561067725385846e-01 2.72319e-11 1.97301e-10 2 -6.962476828047629e-01 -6.962476827985943e-01 6.16862e-12 2.49349e-09 * 3 7.091547311850401e-01 7.091547311539567e-01 3.10835e-11 5.01182e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -1.253173058771117e+00 -1.253173058764908e+00 6.20859e-12 4.04587e-11 2 1.406530563066819e+00 1.406530563078182e+00 1.13634e-11 7.59917e-11 3 -5.187564090598618e-01 -5.187564090113602e-01 4.85015e-11 1.19717e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 2.139652833049428e+00 2.139652833033135e+00 1.62936e-11 1.19178e-10 2 -1.724352192076216e+00 -1.724352192068643e+00 7.57305e-12 2.67634e-10 3 -7.086250164523525e-01 -7.086250163550448e-01 9.73077e-11 1.52245e-08 * ----------------------------------------------------------------------------------------------------- 29 H 1 4.933009344564814e-01 4.933009344608088e-01 4.32737e-12 2.95047e-11 2 3.149262237512116e-01 3.149262237032361e-01 4.79755e-11 4.29034e-10 3 9.561222585324824e-01 9.561222585327099e-01 2.27485e-13 3.03862e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -9.120773143740681e-01 -9.120773143616231e-01 1.24450e-11 1.37616e-10 2 -1.131207396951248e+00 -1.131207396902265e+00 4.89835e-11 5.98537e-09 * 3 -4.454645099743758e-01 -4.454645099715432e-01 2.83262e-12 1.47134e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.634051103848892e+00 -1.634051103905553e+00 5.66616e-11 5.25021e-09 * 2 8.061069903721338e-01 8.061069903692329e-01 2.90090e-12 1.91490e-10 3 -4.643622218758134e-01 -4.643622218386336e-01 3.71799e-11 1.36277e-09 ----------------------------------------------------------------------------------------------------- 32 H 1 5.099552769677772e-01 5.099552769680213e-01 2.44138e-13 3.48042e-11 2 -1.532140938879595e+00 -1.532140938892404e+00 1.28086e-11 1.70523e-10 3 -1.082189436975541e+00 -1.082189437010279e+00 3.47378e-11 3.44174e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00522e-09 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.52401065826 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.088403448883475e+00 1.088403448893357e+00 9.88232e-12 1.73136e-10 2 1.207524259073932e+00 1.207524259077805e+00 3.87335e-12 2.63638e-11 3 1.287685050639697e+00 1.287685050617693e+00 2.20042e-11 7.16414e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -6.844927597040857e-01 -6.844927597062643e-01 2.17859e-12 1.83418e-10 2 2.141792512602703e+00 2.141792512650369e+00 4.76663e-11 1.73983e-10 3 -1.425136307216968e+00 -1.425136307215938e+00 1.03029e-12 1.71455e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -9.978579099163620e-01 -9.978579099325722e-01 1.62101e-11 4.40007e-10 2 -1.367060088985659e+00 -1.367060089039489e+00 5.38303e-11 4.77722e-10 3 2.197523992509698e+00 2.197523992466484e+00 4.32139e-11 3.21187e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -4.333804168655539e-01 -4.333804168825057e-01 1.69518e-11 3.35409e-10 2 1.004540040086291e-01 1.004540040266909e-01 1.80618e-11 2.46933e-10 3 -1.987163735076138e+00 -1.987163735190826e+00 1.14688e-10 2.56481e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -2.293494638956001e+00 -2.293494639002255e+00 4.62537e-11 4.65586e-10 2 -3.186190580281356e+00 -3.186190580288423e+00 7.06679e-12 2.64551e-10 3 -8.430619821596907e-01 -8.430619821903309e-01 3.06402e-11 4.50138e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.720473498025773e+00 2.720473498026380e+00 6.06626e-13 7.60737e-10 2 3.253379818578206e+00 3.253379818606349e+00 2.81428e-11 4.30338e-10 3 -1.570849681485611e+00 -1.570849681379701e+00 1.05910e-10 2.17822e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.352020001661827e-01 1.352020001451075e-01 2.10753e-11 1.20040e-09 2 -8.058452569256759e-01 -8.058452569420334e-01 1.63575e-11 7.14977e-10 3 1.319934358224336e+00 1.319934358294491e+00 7.01550e-11 2.40917e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.787291681769876e+00 -2.787291681485137e+00 2.84739e-10 1.98983e-09 2 1.623866721366911e-01 1.623866721664193e-01 2.97282e-11 1.25039e-09 3 2.422406111729813e+00 2.422406111764654e+00 3.48401e-11 3.28877e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.244243123682857e+00 -2.244243123707002e+00 2.41447e-11 1.34403e-09 2 -2.126068247140401e+00 -2.126068247144336e+00 3.93552e-12 1.37838e-09 3 -1.716061256822760e+00 -1.716061256706711e+00 1.16049e-10 2.04966e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.821552927679817e+00 2.821552927658184e+00 2.16334e-11 5.14169e-10 2 1.061476747716718e+00 1.061476747704837e+00 1.18814e-11 8.34306e-11 3 -1.394960726237583e+00 -1.394960726179961e+00 5.76217e-11 1.64060e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 4.170394803835638e+00 4.170394803669743e+00 1.65895e-10 3.92424e-11 2 -2.179318839946287e+00 -2.179318840030706e+00 8.44187e-11 1.97424e-09 3 3.475763082306278e+00 3.475763082282681e+00 2.35962e-11 6.28774e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.613184475637587e+00 -1.613184475578676e+00 5.89111e-11 4.64799e-10 2 1.610431896084261e+00 1.610431896191620e+00 1.07358e-10 8.26823e-11 3 2.446501323451827e+00 2.446501323447118e+00 4.70912e-12 1.87142e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -8.408018700662454e-01 -8.408018700345365e-01 3.17089e-11 3.57602e-09 * 2 1.044244993174988e+00 1.044244993178445e+00 3.45701e-12 8.03073e-11 3 1.539798556535023e-01 1.539798556537149e-01 2.12691e-13 1.73687e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.073191501052021e+00 -1.073191501047849e+00 4.17177e-12 1.11751e-10 2 -1.060866103572500e+00 -1.060866103550318e+00 2.21827e-11 2.18998e-09 3 1.160646251410157e+00 1.160646251364917e+00 4.52403e-11 2.24053e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.438967081760256e-01 3.438967079208021e-01 2.55224e-10 1.96993e-08 * 2 1.687446517738359e+00 1.687446517369526e+00 3.68833e-10 8.68931e-10 3 1.737031591585096e-01 1.737031591550963e-01 3.41321e-12 3.41967e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.084369504565520e-02 -2.084369505851611e-02 1.28609e-11 6.93285e-10 2 -1.754832935742795e+00 -1.754832935754171e+00 1.13769e-11 6.52444e-10 3 4.062374043362780e-01 4.062374043459641e-01 9.68614e-12 4.14828e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.379396135419703e-01 9.379396135423526e-01 3.82250e-13 2.57761e-10 2 1.977618509610514e-01 1.977618510199863e-01 5.89348e-11 9.25003e-11 3 4.453539894438133e-01 4.453539894243564e-01 1.94569e-11 1.35340e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.957222629915939e-01 -1.957222630316199e-01 4.00260e-11 4.74098e-10 2 2.974729106168692e+00 2.974729106137517e+00 3.11751e-11 3.62545e-10 3 -9.351426315987353e-01 -9.351426315769427e-01 2.17927e-11 1.21850e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -3.539712667810417e+00 -3.539712667864215e+00 5.37979e-11 3.98740e-10 2 -2.166120920733837e+00 -2.166120920682900e+00 5.09361e-11 1.98953e-10 3 3.376673556252091e+00 3.376673555990963e+00 2.61128e-10 6.32547e-09 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 6.216674687461321e-01 6.216674686650474e-01 8.10847e-11 3.31496e-10 2 6.548367442622105e-01 6.548367442078435e-01 5.43670e-11 2.10405e-10 3 -1.286838670661211e+00 -1.286838670673330e+00 1.21188e-11 2.02280e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 3.356243326952391e+00 3.356243326939730e+00 1.26605e-11 5.31490e-10 2 -2.147969433644761e+00 -2.147969433637027e+00 7.73426e-12 5.81377e-10 3 -3.927302708169562e+00 -3.927302708384551e+00 2.14989e-10 2.19537e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.310171361725681e-01 5.310171361063851e-01 6.61829e-11 1.31004e-09 2 9.292020048182325e-01 9.292020047807277e-01 3.75048e-11 1.69883e-09 3 1.273944257836715e+00 1.273944258043311e+00 2.06596e-10 1.34012e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.242818267159261e+00 -1.242818267117192e+00 4.20692e-11 2.99580e-10 2 1.189686758322164e+00 1.189686758307731e+00 1.44331e-11 1.93788e-10 3 -1.005110818485450e+00 -1.005110818516599e+00 3.11493e-11 2.41888e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.196040055942535e+00 1.196040055958095e+00 1.55600e-11 2.77924e-10 2 1.541555331079925e+00 1.541555331167096e+00 8.71709e-11 1.01645e-08 * 3 1.241716436052994e+00 1.241716436054356e+00 1.36224e-12 4.40110e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.209652856018154e+00 1.209652855997687e+00 2.04672e-11 3.96469e-10 2 3.871796988235692e-01 3.871796988494829e-01 2.59137e-11 4.34492e-10 3 4.183208944805646e-01 4.183208946004383e-01 1.19874e-10 1.72996e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -3.518683823151196e+00 -3.518683823161830e+00 1.06333e-11 3.10917e-10 2 1.132611862448148e+00 1.132611862431817e+00 1.63303e-11 4.26201e-10 3 -5.549920118626052e+00 -5.549920118667120e+00 4.10676e-11 3.74174e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -6.576433942170522e-01 -6.576433941232486e-01 9.38036e-11 5.80359e-09 * 2 -1.883740442958995e+00 -1.883740442965357e+00 6.36202e-12 3.43910e-10 3 7.529321095227982e-01 7.529321099837724e-01 4.60974e-10 4.98881e-09 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 -5.229329663174342e-01 -5.229329662620694e-01 5.53648e-11 8.62315e-11 2 -3.814931574248674e-01 -3.814931573949930e-01 2.98745e-11 1.33721e-10 3 1.140018645270667e-01 1.140018645862913e-01 5.92246e-11 1.64098e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.656578198204754e+00 1.656578198190272e+00 1.44822e-11 7.11153e-10 2 -2.049107818397931e+00 -2.049107818361954e+00 3.59779e-11 2.78034e-10 3 -2.692553562509083e+00 -2.692553562587453e+00 7.83706e-11 2.41374e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.012352431567242e+00 -1.012352431611080e+00 4.38380e-11 6.67598e-10 2 -8.652414815991147e-01 -8.652414815606672e-01 3.84476e-11 1.93649e-09 3 -8.801842821546465e-01 -8.801842822203377e-01 6.56912e-11 2.35958e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.826857501194244e-02 2.826857502299856e-02 1.10561e-11 1.67515e-10 2 2.803984087685770e-01 2.803984087898854e-01 2.13083e-11 1.20950e-09 3 -4.642723354819725e-01 -4.642723355246721e-01 4.26996e-11 7.31383e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 2.861317268553081e+00 2.861317268542779e+00 1.03015e-11 5.82026e-10 2 4.167561205871191e-01 4.167561206281634e-01 4.10443e-11 7.30324e-10 3 3.011235119149322e+00 3.011235119163435e+00 1.41127e-11 2.13807e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 16, direction = 1: |F_model - F_numer| error = --------------------------------- = 6.17017e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = H Ni | a0 = 3.04254234023 | (Configuration in file "config-HNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 4.264065940574569e-01 -6.486520621867808e-01 1.07506e+00 2.37158e-10 2 1.983572958167229e+00 7.011828621329893e-01 1.28239e+00 1.22638e-10 3 -6.227737608678670e-01 -1.354978409647924e+00 7.32205e-01 8.11197e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -6.597726780396187e-01 -1.248310474500917e-01 5.34942e-01 1.72289e-09 2 -4.279434019829741e-01 -1.376730744959905e-01 2.90270e-01 5.91282e-09 * 3 9.582048906439252e-01 7.644413792513467e-02 8.81761e-01 4.08261e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 7.023626603926062e-01 6.264144557329215e-01 7.59482e-02 5.07555e-09 2 2.305715745352522e+00 7.616549848429129e-01 1.54406e+00 2.93688e-10 3 2.639657176724965e+00 2.003505019926676e+00 6.36152e-01 6.56326e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 2.992494592654293e-01 -1.663462485688092e-01 4.65596e-01 7.31535e-11 2 1.963118081126178e-01 3.961278868790746e-02 1.56699e-01 9.95531e-10 3 -1.443261509701879e+00 -3.558722455007045e-01 1.08739e+00 2.16155e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.045300698997791e-01 1.032349000176501e-01 2.07765e-01 2.88410e-10 2 8.059337863428228e-01 -4.678141122886131e-02 8.52715e-01 4.46207e-11 3 6.401455630317091e-01 4.298936991909485e-02 5.97156e-01 1.58761e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.628546272100783e+00 -4.749587533389130e-01 1.15359e+00 1.44460e-10 2 2.579809492578000e-01 2.410605044789776e-01 1.69204e-02 2.83472e-10 3 3.259681390596439e+00 1.348179926744672e+00 1.91150e+00 3.42150e-09 ----------------------------------------------------------------------------------------------------- 7 H 1 1.117501174525669e-01 2.287653895027018e-01 1.17015e-01 3.04765e-10 2 1.599865125905107e+00 1.657743645042794e-01 1.43409e+00 4.46593e-10 3 5.073570075981420e-01 -1.377031400404708e-01 6.45060e-01 1.18004e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.876801605379358e+00 2.045291719805289e+00 1.68490e-01 9.46674e-10 2 -1.032582033570314e+00 -7.591340825788081e-01 2.73448e-01 5.91774e-10 3 1.488465619250025e+00 1.268747609790262e+00 2.19718e-01 8.68082e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 2.129258219864864e+00 7.854306089160530e-01 1.34383e+00 4.42894e-09 2 -9.995296557087848e-01 -6.049592528247931e-01 3.94570e-01 4.57936e-09 3 2.456826215125848e+00 2.249056104750310e-01 2.23192e+00 1.45871e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 4.515927503762791e-01 1.605311371528021e-01 2.91062e-01 3.12233e-10 2 -1.254402635424763e+00 -1.613361635128110e-01 1.09307e+00 2.63920e-10 3 4.232400019971285e-01 -3.684469007374357e-02 4.60085e-01 6.62759e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.993679484982309e+00 -2.593429751396655e+00 4.00250e-01 2.30789e-09 2 -6.833910099901208e-01 -6.223675503117890e-01 6.10235e-02 3.00324e-10 3 1.259090243329720e+00 1.070093809055926e+00 1.88996e-01 1.58326e-09 ----------------------------------------------------------------------------------------------------- 12 H 1 4.035512196631262e-01 -1.034677300512119e-01 5.07019e-01 1.83297e-09 2 -7.550706093614283e-01 2.806764796491045e-02 7.83138e-01 2.51144e-10 3 -5.710763985934931e-01 -1.150055997308288e-01 4.56071e-01 2.49877e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.597860983946950e-01 6.153252815458011e-01 4.55539e-01 5.60741e-10 2 2.145943886333183e-01 3.629970763181666e-01 1.48403e-01 3.14137e-09 3 -6.587115997618830e-01 -1.256581374784730e+00 5.97870e-01 7.47435e-09 * ----------------------------------------------------------------------------------------------------- 14 H 1 -4.650938111520106e-01 -4.370243073758099e-01 2.80695e-02 9.73207e-11 2 -4.040247997855857e-01 -2.524354698148868e-01 1.51589e-01 1.59620e-10 3 2.329194443756022e-01 2.249669739973319e-01 7.95247e-03 8.73241e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 -4.241279489550182e-01 -5.977498305652335e-02 3.64353e-01 1.13046e-10 2 -1.447234457599925e+00 -3.417600826371464e-01 1.10547e+00 1.75995e-10 3 -8.717910224063864e-01 -1.755298313273529e-01 6.96261e-01 8.56572e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 7.291606599526286e-01 1.157232301385356e+00 4.28072e-01 6.71347e-10 2 -2.057139747992368e-01 3.638955371148605e-01 5.69610e-01 1.76555e-09 3 -1.469235941987616e+00 -1.377844372630449e+00 9.13916e-02 5.22936e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 1.708998231766010e+00 7.593283796106119e-02 1.63307e+00 5.35195e-10 2 -1.676724298595939e-01 -2.478519136639560e-01 8.01795e-02 6.78145e-09 * 3 4.673329081547720e-01 1.678400515996800e-01 2.99493e-01 1.75610e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 4.107150094563269e-01 1.424488860694620e-02 3.96470e-01 4.41624e-10 2 -5.379234450785935e-01 -1.150869788646124e-01 4.22836e-01 5.94152e-09 * 3 -6.352808716629598e-01 -3.035116478412165e-01 3.31769e-01 1.30118e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 9.796948351061865e-01 1.047534808343715e+00 6.78400e-02 2.44776e-09 2 2.734858601574127e+00 1.039629847367125e+00 1.69523e+00 2.46368e-09 3 -3.518687228048488e+00 -1.081731585813206e+00 2.43696e+00 5.52465e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 7.129938376737305e-01 3.594947025710749e-01 3.53499e-01 2.90221e-10 2 2.921867016365449e-02 2.238278278108363e-01 1.94609e-01 2.76017e-10 3 2.373541019407602e-01 2.067310866403546e-01 3.06230e-02 4.26700e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 7.649931088866696e-01 1.827833037024847e-01 5.82210e-01 5.14400e-10 2 6.655071283142010e-01 -4.110307701488963e-02 7.06610e-01 1.18396e-09 3 1.223206706782670e+00 1.482573296756041e-01 1.07495e+00 1.82953e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 -2.210715399166062e+00 -7.740245634418155e-01 1.43669e+00 5.21696e-10 2 3.490971747266708e-01 9.104949846658578e-01 5.61398e-01 3.80625e-09 3 -1.684430758546598e+00 -6.924778794315407e-01 9.91953e-01 2.46543e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -2.736657690413614e+00 -1.241849601854960e+00 1.49481e+00 1.14304e-10 2 1.560085048115409e+00 7.135045155960601e-01 8.46581e-01 8.83933e-10 3 -2.037728524813771e+00 -3.136438423596714e-01 1.72408e+00 3.80227e-09 ----------------------------------------------------------------------------------------------------- 24 H 1 3.052781548237263e-01 1.126717108581643e-01 1.92606e-01 1.96662e-09 2 -8.841245550888874e-01 -2.611496425610522e-01 6.22975e-01 3.36860e-09 3 4.470023450693832e-01 4.429035617650370e-01 4.09878e-03 1.22377e-09 ----------------------------------------------------------------------------------------------------- 25 H 1 5.500322305556006e-01 -1.762537949326915e-01 7.26286e-01 3.64963e-10 2 2.124161691343514e-01 1.300113999591639e-01 8.24048e-02 1.57745e-09 3 -2.172462928592381e-01 1.649740150751899e-01 3.82220e-01 1.06118e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -3.930318825370950e+00 -3.243775329828338e+00 6.86543e-01 2.95965e-09 2 1.309179262127282e+00 1.813523689351765e+00 5.04344e-01 8.91915e-11 3 -3.007426877116139e+00 -2.965779247361344e+00 4.16476e-02 2.52276e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.440202703962279e+00 -1.156187861178005e+00 2.84015e-01 1.01371e-08 * 2 -5.236387319611451e+00 -4.964045826979509e+00 2.72341e-01 6.37020e-10 3 -3.244793854680433e-01 7.949958156240778e-01 1.11948e+00 4.23040e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 1.024630438223175e+00 -5.933762609645163e-02 1.08397e+00 1.82624e-10 2 -4.317628023683073e-01 -8.703918216193970e-03 4.23059e-01 1.04329e-10 3 -1.135548448016196e-01 2.051645667067213e-01 3.18719e-01 6.45787e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 2.542257338746590e-01 -1.125974704487904e-01 3.66823e-01 1.97214e-10 2 1.059405876612786e+00 6.882518437265273e-01 3.71154e-01 1.82894e-10 3 4.646217576644185e-01 1.674094762538231e-01 2.97212e-01 4.22158e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 5.996708750763733e-01 1.034596490661537e+00 4.34926e-01 2.89178e-10 2 7.025004658496208e-01 1.296222369104146e+00 5.93722e-01 1.80069e-09 3 -3.283080835691061e+00 -3.043824372687423e+00 2.39256e-01 7.73113e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.350662822268228e+00 -6.878517730587012e-01 6.62811e-01 4.27030e-11 2 -3.880895852387983e+00 -3.601221230002823e+00 2.79675e-01 3.40411e-10 3 1.229174107032889e+00 1.827020390770782e+00 5.97846e-01 1.56136e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 3.343155866069185e+00 3.510878364488976e+00 1.67722e-01 8.66633e-10 2 2.362415824228427e+00 2.685897421309924e+00 3.23482e-01 1.33359e-09 3 2.524486373008644e+00 2.826199496740055e+00 3.01713e-01 2.48304e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure. Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation.