!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-permutation-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and forces of each configuration are compared with one where each atom is randomly swapped with another atom of the same species. The energy and forces must remain unchanged. The verification check will pass if these conditions are satisfied for all configurations that the model is able to compute. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_BonnyTerentyev_2014EAM1_W__MO_292520929154_000 Supported species : H He W random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [43, 42, 16, 44, 7, 40, 56, 4, 36, 25, 49, 18, 39, 24, 54, 47, 2, 28, 11, 52, 57, 31, 59, 37, 13, 9, 60, 30, 17, 46, 27, 21, 38, 35, 63, 33, 8, 23, 32, 12, 5, 48, 1, 0, 3, 50, 29, 15, 41, 10, 45, 61, 19, 55, 14, 53, 6, 20, 62, 22, 26, 51, 58, 34] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 7.8571502449547275 V(r_1,...,r_N) = 7.857150244954727 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.17920694e-01 -1.12606244e-01 -3.96234674e-02 | -2.17920694e-01 -1.12606244e-01 -3.96234674e-02 1 -2.22671884e-01 -3.75729638e-01 1.43111391e-01 | -2.22671884e-01 -3.75729638e-01 1.43111391e-01 2 1.40248996e-01 4.61700664e-01 -5.13879325e-01 | 1.40248996e-01 4.61700664e-01 -5.13879325e-01 3 5.48005971e-02 1.55477369e-01 -1.83729074e-01 | 5.48005971e-02 1.55477369e-01 -1.83729074e-01 4 -1.83359779e-01 -3.83251704e-01 1.63057069e-01 | -1.83359779e-01 -3.83251704e-01 1.63057069e-01 5 2.26656722e-01 -1.82837059e-01 2.16712665e-01 | 2.26656722e-01 -1.82837059e-01 2.16712665e-01 6 -6.85617167e-02 -4.64750777e-02 -4.53889877e-02 | -6.85617167e-02 -4.64750777e-02 -4.53889877e-02 7 -4.47001975e-01 1.05705372e+00 -5.97303567e-01 | -4.47001975e-01 1.05705372e+00 -5.97303567e-01 8 -1.90075768e-01 -1.62602960e-01 -2.68104012e-01 | -1.90075768e-01 -1.62602960e-01 -2.68104012e-01 9 -1.45192630e-02 1.38495724e-01 1.97527433e-01 | -1.45192630e-02 1.38495724e-01 1.97527433e-01 10 -1.24719885e-01 -1.32728070e-01 -2.91654223e-01 | -1.24719885e-01 -1.32728070e-01 -2.91654223e-01 11 2.89503729e-01 1.73707938e-01 1.47211297e-01 | 2.89503729e-01 1.73707938e-01 1.47211297e-01 12 -2.52710226e-01 -4.24039539e-01 -2.74137027e-01 | -2.52710226e-01 -4.24039539e-01 -2.74137027e-01 13 8.93011325e-01 -1.62513356e-01 -9.22678494e-03 | 8.93011325e-01 -1.62513356e-01 -9.22678494e-03 14 1.06715989e-01 2.47568681e-01 -3.83968015e-02 | 1.06715989e-01 2.47568681e-01 -3.83968015e-02 15 3.02683154e-02 -6.53840350e-02 5.89863147e-02 | 3.02683154e-02 -6.53840350e-02 5.89863147e-02 16 -2.72955523e-01 -1.37928166e-01 -2.27255474e-01 | -2.72955523e-01 -1.37928166e-01 -2.27255474e-01 17 1.81058157e-01 1.23096173e-01 1.96583812e-01 | 1.81058157e-01 1.23096173e-01 1.96583812e-01 18 -3.81334072e-02 -3.79826121e-02 -1.32212080e-01 | -3.81334072e-02 -3.79826121e-02 -1.32212080e-01 19 -8.63328762e-01 6.34538134e-01 -5.28140707e-01 | -8.63328762e-01 6.34538134e-01 -5.28140707e-01 20 -3.08134767e-01 -1.42946353e-01 -1.90515596e-01 | -3.08134767e-01 -1.42946353e-01 -1.90515596e-01 21 5.05838701e-01 2.66560384e-01 2.58953175e-01 | 5.05838701e-01 2.66560384e-01 2.58953175e-01 22 -4.83180423e-02 -2.98187483e-01 -5.56406281e-01 | -4.83180423e-02 -2.98187483e-01 -5.56406281e-01 23 3.59923134e-02 3.78582309e-01 5.20634826e-01 | 3.59923134e-02 3.78582309e-01 5.20634826e-01 24 3.10745960e-02 2.52902905e-02 -6.16339880e-02 | 3.10745960e-02 2.52902905e-02 -6.16339880e-02 25 -3.37020917e-01 3.74212827e-01 -3.38771528e-01 | -3.37020917e-01 3.74212827e-01 -3.38771528e-01 26 -3.76143933e-02 3.00252009e-02 -4.90652688e-02 | -3.76143933e-02 3.00252009e-02 -4.90652688e-02 27 4.16254926e-02 4.06673872e-02 -1.28201441e-02 | 4.16254926e-02 4.06673872e-02 -1.28201441e-02 28 3.10235088e-01 -4.03500862e-01 2.96517415e-01 | 3.10235088e-01 -4.03500862e-01 2.96517415e-01 29 1.66269104e-01 -7.12201752e-03 8.03372701e-02 | 1.66269104e-01 -7.12201752e-03 8.03372701e-02 30 8.29357986e-01 -4.63485973e-01 4.54253161e-01 | 8.29357986e-01 -4.63485973e-01 4.54253161e-01 31 -4.74291297e-01 2.52519224e-01 -2.19470575e-01 | -4.74291297e-01 2.52519224e-01 -2.19470575e-01 32 -6.13005804e-02 -6.58263758e-02 -1.02886689e-01 | -6.13005804e-02 -6.58263758e-02 -1.02886689e-01 33 -1.18413970e-01 1.71728237e-01 -9.29187165e-02 | -1.18413970e-01 1.71728237e-01 -9.29187165e-02 34 4.61825519e-01 -1.24749998e+00 6.37924948e-01 | 4.61825519e-01 -1.24749998e+00 6.37924948e-01 35 -3.62623133e-01 -6.46986832e-01 2.55799074e-01 | -3.62623133e-01 -6.46986832e-01 2.55799074e-01 36 8.19620410e-02 -2.46865195e-01 8.79270688e-02 | 8.19620410e-02 -2.46865195e-01 8.79270688e-02 37 -1.59058473e-01 -3.01999340e-01 3.20700636e-01 | -1.59058473e-01 -3.01999340e-01 3.20700636e-01 38 -3.15738345e-01 -1.52823111e-01 -1.94284010e-01 | -3.15738345e-01 -1.52823111e-01 -1.94284010e-01 39 -1.98542275e-01 -2.13594294e-01 5.15055134e-01 | -1.98542275e-01 -2.13594294e-01 5.15055134e-01 40 -5.96235912e-02 -5.89301756e-02 1.78744016e-02 | -5.96235912e-02 -5.89301756e-02 1.78744016e-02 41 -4.35332875e-01 6.93720544e-01 -3.94428912e-01 | -4.35332875e-01 6.93720544e-01 -3.94428912e-01 42 -5.26068745e-01 2.99937359e-01 1.09552814e-01 | -5.26068745e-01 2.99937359e-01 1.09552814e-01 43 1.85512601e-01 2.26490376e-01 1.38800965e-01 | 1.85512601e-01 2.26490376e-01 1.38800965e-01 44 4.65364951e-01 -8.63467661e-01 3.71472526e-01 | 4.65364951e-01 -8.63467661e-01 3.71472526e-01 45 5.32492574e-02 2.44523893e-02 6.63823033e-02 | 5.32492574e-02 2.44523893e-02 6.63823033e-02 46 9.34414723e-02 1.18443842e-01 -1.73525810e-01 | 9.34414723e-02 1.18443842e-01 -1.73525810e-01 47 1.96452816e-03 3.28548405e-02 1.62200152e-01 | 1.96452816e-03 3.28548405e-02 1.62200152e-01 48 -2.97082091e-01 -1.10454958e-01 -8.10748634e-02 | -2.97082091e-01 -1.10454958e-01 -8.10748634e-02 49 7.28027844e-02 1.14739262e-01 1.44286917e-01 | 7.28027844e-02 1.14739262e-01 1.44286917e-01 50 -2.87897620e-01 -3.11461922e-01 -3.47803216e-01 | -2.87897620e-01 -3.11461922e-01 -3.47803216e-01 51 2.28497971e-01 4.25109739e-01 3.40147612e-01 | 2.28497971e-01 4.25109739e-01 3.40147612e-01 52 3.75517878e-01 4.76023728e-01 -2.29652882e-01 | 3.75517878e-01 4.76023728e-01 -2.29652882e-01 53 -8.41408863e-02 5.85447801e-02 1.76119904e-01 | -8.41408863e-02 5.85447801e-02 1.76119904e-01 54 -1.52425230e-01 -3.93299711e-02 1.85868203e-02 | -1.52425230e-01 -3.93299711e-02 1.85868203e-02 55 1.18606327e-01 8.34501634e-02 5.95446122e-02 | 1.18606327e-01 8.34501634e-02 5.95446122e-02 56 2.71637247e-01 4.60716693e-01 -2.50932376e-01 | 2.71637247e-01 4.60716693e-01 -2.50932376e-01 57 4.51837256e-01 -5.02612582e-01 -8.93580850e-01 | 4.51837256e-01 -5.02612582e-01 -8.93580850e-01 58 5.11922188e-01 -1.26078152e-01 3.25762137e-01 | 5.11922188e-01 -1.26078152e-01 3.25762137e-01 59 2.55257330e-02 1.34909012e-02 1.08855787e-02 | 2.55257330e-02 1.34909012e-02 1.08855787e-02 60 1.73118178e-01 -1.39192099e-03 -1.24643919e-03 | 1.73118178e-01 -1.39192099e-03 -1.24643919e-03 61 6.12345401e-02 5.47695076e-02 6.46505021e-02 | 6.12345401e-02 5.47695076e-02 6.46505021e-02 62 -3.54860073e-01 7.33731829e-01 6.83613839e-01 | -3.54860073e-01 7.33731829e-01 6.83613839e-01 63 3.77686046e-02 8.09434063e-02 9.88959021e-02 | 3.77686046e-02 8.09434063e-02 9.88959021e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = He (Configuration in file "config-He.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [59, 63, 15, 39, 22, 46, 43, 57, 51, 58, 53, 20, 44, 37, 32, 2, 54, 18, 17, 49, 11, 35, 4, 31, 27, 30, 28, 24, 26, 48, 25, 23, 14, 61, 36, 21, 34, 13, 40, 3, 38, 42, 41, 6, 12, 56, 5, 60, 29, 19, 52, 8, 50, 10, 16, 62, 45, 7, 9, 0, 47, 33, 55, 1] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -13.620185607811901 V(r_1,...,r_N) = -13.620185607811893 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 4.19956371e-01 5.67619871e-01 3.76782602e-01 | 4.19956371e-01 5.67619871e-01 3.76782602e-01 1 2.15744803e-01 -6.60802270e-01 -2.09908684e-01 | 2.15744803e-01 -6.60802270e-01 -2.09908684e-01 2 2.40690901e-01 4.37201415e-01 9.32527238e-01 | 2.40690901e-01 4.37201415e-01 9.32527238e-01 3 1.78848288e-01 -3.58830540e-01 -6.10062032e-01 | 1.78848288e-01 -3.58830540e-01 -6.10062032e-01 4 -4.57656421e-01 4.04549384e-01 -1.60126550e-01 | -4.57656421e-01 4.04549384e-01 -1.60126550e-01 5 -4.61811619e-01 6.90046226e-01 1.08867470e-01 | -4.61811619e-01 6.90046226e-01 1.08867470e-01 6 4.21394819e-01 1.00298026e-01 5.07385177e-01 | 4.21394819e-01 1.00298026e-01 5.07385177e-01 7 -2.58782954e-01 -1.50799772e-01 -5.61093072e-01 | -2.58782954e-01 -1.50799772e-01 -5.61093072e-01 8 6.52494404e-02 7.37915717e-02 1.24363003e-01 | 6.52494404e-02 7.37915717e-02 1.24363003e-01 9 1.12777836e-01 -3.83136335e-01 4.36307100e-02 | 1.12777836e-01 -3.83136335e-01 4.36307100e-02 10 4.70283541e-01 3.90962594e-01 3.98285365e-01 | 4.70283541e-01 3.90962594e-01 3.98285365e-01 11 -7.15385433e-01 -1.02281929e-01 -6.71475874e-02 | -7.15385433e-01 -1.02281929e-01 -6.71475874e-02 12 -2.76246029e-01 6.61911953e-01 -8.61810842e-03 | -2.76246029e-01 6.61911953e-01 -8.61810842e-03 13 -1.75716470e-01 -3.60286568e-02 -6.12159602e-02 | -1.75716470e-01 -3.60286568e-02 -6.12159602e-02 14 -2.48223846e-01 -1.23293512e-01 -4.47371692e-01 | -2.48223846e-01 -1.23293512e-01 -4.47371692e-01 15 2.20428634e-01 -1.74288659e-01 5.01363637e-01 | 2.20428634e-01 -1.74288659e-01 5.01363637e-01 16 3.66318540e-01 3.68041632e-01 1.85964096e-01 | 3.66318540e-01 3.68041632e-01 1.85964096e-01 17 -5.10245336e-01 -6.26026275e-01 1.92616165e-01 | -5.10245336e-01 -6.26026275e-01 1.92616165e-01 18 3.82095115e-01 4.61897004e-01 -1.39729898e-01 | 3.82095115e-01 4.61897004e-01 -1.39729898e-01 19 -2.57107300e-01 -2.11920925e-01 -7.79367928e-02 | -2.57107300e-01 -2.11920925e-01 -7.79367928e-02 20 1.71368119e-01 3.65773538e-01 4.93330340e-01 | 1.71368119e-01 3.65773538e-01 4.93330340e-01 21 -1.44883090e-01 -1.40477600e-02 2.59077894e-01 | -1.44883090e-01 -1.40477600e-02 2.59077894e-01 22 3.88986166e-01 -3.75250348e-02 2.74404015e-01 | 3.88986166e-01 -3.75250348e-02 2.74404015e-01 23 1.47259283e-01 -3.52293161e-01 -7.85642627e-02 | 1.47259283e-01 -3.52293161e-01 -7.85642627e-02 24 3.28783424e-01 2.76517715e-01 5.96847821e-01 | 3.28783424e-01 2.76517715e-01 5.96847821e-01 25 3.93206177e-01 -6.82185480e-01 -9.04919018e-01 | 3.93206177e-01 -6.82185480e-01 -9.04919018e-01 26 -4.21060876e-01 -1.97449465e-02 5.18989365e-01 | -4.21060876e-01 -1.97449465e-02 5.18989365e-01 27 -1.51015880e-01 -1.97432445e-01 -3.58694633e-02 | -1.51015880e-01 -1.97432445e-01 -3.58694633e-02 28 4.66596049e-01 2.38420170e-01 -7.17715618e-02 | 4.66596049e-01 2.38420170e-01 -7.17715618e-02 29 -5.33474909e-01 -2.56237169e-01 -1.90858541e-01 | -5.33474909e-01 -2.56237169e-01 -1.90858541e-01 30 -8.52711002e-02 4.88550987e-01 6.98558854e-01 | -8.52711002e-02 4.88550987e-01 6.98558854e-01 31 -1.35505469e-01 -3.97014155e-01 -4.04405437e-01 | -1.35505469e-01 -3.97014155e-01 -4.04405437e-01 32 1.12920630e-01 1.13380262e-01 1.27618827e-01 | 1.12920630e-01 1.13380262e-01 1.27618827e-01 33 -1.39142150e-01 3.60515814e-01 1.68647973e-02 | -1.39142150e-01 3.60515814e-01 1.68647973e-02 34 1.38766877e-01 -4.22092521e-01 -1.52826876e-01 | 1.38766877e-01 -4.22092521e-01 -1.52826876e-01 35 5.30160221e-02 1.72429200e-01 -1.41378979e-01 | 5.30160221e-02 1.72429200e-01 -1.41378979e-01 36 3.28009740e-01 4.02430755e-01 1.77754929e-01 | 3.28009740e-01 4.02430755e-01 1.77754929e-01 37 -9.94252436e-02 -1.40751932e-01 -8.32869045e-01 | -9.94252436e-02 -1.40751932e-01 -8.32869045e-01 38 3.10115436e-01 -2.47707283e-01 -1.78297845e-01 | 3.10115436e-01 -2.47707283e-01 -1.78297845e-01 39 3.07796408e-01 2.63972301e-01 -4.40533350e-01 | 3.07796408e-01 2.63972301e-01 -4.40533350e-01 40 2.57027746e-01 -8.66466229e-02 2.68876285e-01 | 2.57027746e-01 -8.66466229e-02 2.68876285e-01 41 -1.93787627e-01 1.22531444e-01 4.84086673e-01 | -1.93787627e-01 1.22531444e-01 4.84086673e-01 42 -3.79636213e-01 4.11833154e-01 -7.99807355e-02 | -3.79636213e-01 4.11833154e-01 -7.99807355e-02 43 -3.03847818e-01 -4.15257328e-02 -5.38661165e-03 | -3.03847818e-01 -4.15257328e-02 -5.38661165e-03 44 -1.20292173e-01 3.99177693e-01 -1.89823179e-01 | -1.20292173e-01 3.99177693e-01 -1.89823179e-01 45 -2.14713156e-01 -2.04890144e-01 -1.59939106e-01 | -2.14713156e-01 -2.04890144e-01 -1.59939106e-01 46 1.41561522e-01 -3.56928455e-01 1.74099000e-01 | 1.41561522e-01 -3.56928455e-01 1.74099000e-01 47 2.36313196e-01 2.51782226e-01 -2.69458651e-01 | 2.36313196e-01 2.51782226e-01 -2.69458651e-01 48 3.19612001e-01 3.65888539e-02 -1.73800380e-02 | 3.19612001e-01 3.65888539e-02 -1.73800380e-02 49 -3.05621746e-01 3.21286239e-01 2.40230837e-01 | -3.05621746e-01 3.21286239e-01 2.40230837e-01 50 -2.62503106e-01 -2.67225834e-01 -1.10900296e-01 | -2.62503106e-01 -2.67225834e-01 -1.10900296e-01 51 4.34881161e-01 -5.28877202e-01 6.98602888e-02 | 4.34881161e-01 -5.28877202e-01 6.98602888e-02 52 -2.64846929e-01 1.57930662e-01 6.48018946e-01 | -2.64846929e-01 1.57930662e-01 6.48018946e-01 53 -2.29682175e-02 -2.39051671e-01 -5.43810688e-01 | -2.29682175e-02 -2.39051671e-01 -5.43810688e-01 54 4.90833113e-01 -3.37993693e-01 -3.67554508e-01 | 4.90833113e-01 -3.37993693e-01 -3.67554508e-01 55 4.15947617e-02 -2.94274934e-01 -1.92863116e-01 | 4.15947617e-02 -2.94274934e-01 -1.92863116e-01 56 6.99661185e-02 -8.05078043e-02 -8.59179421e-03 | 6.99661185e-02 -8.05078043e-02 -8.59179421e-03 57 -1.95836828e-01 5.84437183e-02 -2.21269897e-01 | -1.95836828e-01 5.84437183e-02 -2.21269897e-01 58 6.82396447e-02 3.18954423e-01 2.42656614e-01 | 6.82396447e-02 3.18954423e-01 2.42656614e-01 59 -4.38006107e-01 -5.54408143e-01 -2.19500473e-01 | -4.38006107e-01 -5.54408143e-01 -2.19500473e-01 60 3.43796662e-01 -3.26078145e-02 5.03634190e-01 | 3.43796662e-01 -3.26078145e-02 5.03634190e-01 61 -4.95539355e-01 -2.84519938e-01 -4.62262137e-01 | -4.95539355e-01 -2.84519938e-01 -4.62262137e-01 62 -1.73383932e-01 9.08564231e-02 -3.90778711e-01 | -1.73383932e-01 9.08564231e-02 -3.90778711e-01 63 -2.02501210e-01 -1.03796506e-01 -1.51690443e-01 | -2.02501210e-01 -1.03796506e-01 -1.51690443e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = W (Configuration in file "config-W.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 19, 39, 17, 27, 29, 10, 37, 22, 12, 6, 23, 9, 56, 33, 54, 58, 3, 43, 1, 24, 28, 8, 11, 20, 30, 0, 4, 21, 5, 25, 55, 61, 14, 36, 47, 34, 7, 60, 2, 44, 51, 62, 18, 40, 63, 53, 35, 50, 59, 48, 41, 57, 46, 15, 31, 13, 52, 16, 49, 38, 32, 42, 45] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -98.44288451121034 V(r_1,...,r_N) = -98.44288451121125 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.35220983e+00 -2.39635699e+00 -2.84701961e+00 | -1.35220983e+00 -2.39635699e+00 -2.84701961e+00 1 1.34777056e+01 -6.43171554e+00 -5.72863460e+00 | 1.34777056e+01 -6.43171554e+00 -5.72863460e+00 2 -1.44872479e+00 -4.64005490e-01 3.55521372e-01 | -1.44872479e+00 -4.64005490e-01 3.55521372e-01 3 8.03755183e-01 7.22354937e+00 -2.60425273e+00 | 8.03755183e-01 7.22354937e+00 -2.60425273e+00 4 -1.61266467e+01 -2.73735883e+01 -6.33762532e+00 | -1.61266467e+01 -2.73735883e+01 -6.33762532e+00 5 -3.50067730e+00 4.78137554e+00 1.54018973e+01 | -3.50067730e+00 4.78137554e+00 1.54018973e+01 6 -2.26439107e+01 4.99384255e+00 1.63149471e+00 | -2.26439107e+01 4.99384255e+00 1.63149471e+00 7 1.22985494e+01 1.19630637e+01 -3.36230688e+00 | 1.22985494e+01 1.19630637e+01 -3.36230688e+00 8 -2.13979460e+00 -1.10916485e+00 -4.93107607e+00 | -2.13979460e+00 -1.10916485e+00 -4.93107607e+00 9 -8.98564548e+00 5.59086305e+00 -1.03331447e+01 | -8.98564548e+00 5.59086305e+00 -1.03331447e+01 10 -1.29172489e+01 -1.51027523e+01 -1.17437668e+01 | -1.29172489e+01 -1.51027523e+01 -1.17437668e+01 11 1.56310610e+01 5.85265533e+00 6.22520472e+00 | 1.56310610e+01 5.85265533e+00 6.22520472e+00 12 7.81755910e+00 -1.97400699e+01 6.82726383e+00 | 7.81755910e+00 -1.97400699e+01 6.82726383e+00 13 1.15001373e+01 4.83254981e+00 -1.58701657e+01 | 1.15001373e+01 4.83254981e+00 -1.58701657e+01 14 1.68433574e+01 1.96457345e+01 -2.10543102e+00 | 1.68433574e+01 1.96457345e+01 -2.10543102e+00 15 7.80117157e+00 -3.32515122e+00 -1.38759466e+01 | 7.80117157e+00 -3.32515122e+00 -1.38759466e+01 16 -6.37774175e+00 -2.16299337e+01 -1.66368005e+01 | -6.37774175e+00 -2.16299337e+01 -1.66368005e+01 17 -2.37993095e+01 2.38669582e+01 3.10573618e+00 | -2.37993095e+01 2.38669582e+01 3.10573618e+00 18 -1.37032832e+01 -1.34930607e+01 -5.88768251e+00 | -1.37032832e+01 -1.34930607e+01 -5.88768251e+00 19 1.38043912e+01 1.14811968e+01 7.03564589e+00 | 1.38043912e+01 1.14811968e+01 7.03564589e+00 20 3.05176750e+01 -5.32226833e+00 1.04608578e+01 | 3.05176750e+01 -5.32226833e+00 1.04608578e+01 21 2.30363780e+01 -1.72217599e+01 -9.90273501e+00 | 2.30363780e+01 -1.72217599e+01 -9.90273501e+00 22 -1.06174749e+01 -2.37284183e+01 -1.65020093e+01 | -1.06174749e+01 -2.37284183e+01 -1.65020093e+01 23 1.05227321e+01 2.67523217e+01 1.91659096e+01 | 1.05227321e+01 2.67523217e+01 1.91659096e+01 24 -1.34795289e+01 -9.80013910e+00 -2.31614997e+01 | -1.34795289e+01 -9.80013910e+00 -2.31614997e+01 25 9.81025586e+00 4.39387214e+00 4.34931592e+00 | 9.81025586e+00 4.39387214e+00 4.34931592e+00 26 -9.71997504e+00 -9.53644316e+00 -1.48334946e+01 | -9.71997504e+00 -9.53644316e+00 -1.48334946e+01 27 8.36190338e+00 7.15558263e+00 1.66215904e+01 | 8.36190338e+00 7.15558263e+00 1.66215904e+01 28 6.55557306e-01 4.31866300e+00 1.36249555e+01 | 6.55557306e-01 4.31866300e+00 1.36249555e+01 29 2.96327460e+00 3.73639831e+00 4.89836582e+00 | 2.96327460e+00 3.73639831e+00 4.89836582e+00 30 -1.13783716e+01 5.05750271e+00 8.23478693e+00 | -1.13783716e+01 5.05750271e+00 8.23478693e+00 31 1.81255015e+00 8.53347509e-01 -7.28680884e+00 | 1.81255015e+00 8.53347509e-01 -7.28680884e+00 32 8.20492085e-01 3.66191921e-01 -2.37688720e+00 | 8.20492085e-01 3.66191921e-01 -2.37688720e+00 33 -7.59230242e+00 -2.04133092e-01 7.44936681e+00 | -7.59230242e+00 -2.04133092e-01 7.44936681e+00 34 9.28391192e+00 6.66460528e+00 -1.24054652e+00 | 9.28391192e+00 6.66460528e+00 -1.24054652e+00 35 1.81515082e+01 -1.48283786e+01 -1.10488924e+01 | 1.81515082e+01 -1.48283786e+01 -1.10488924e+01 36 5.75172339e+00 -9.66642909e+00 5.77050788e+00 | 5.75172339e+00 -9.66642909e+00 5.77050788e+00 37 -6.62604504e+00 -1.04615058e+01 1.53633824e+01 | -6.62604504e+00 -1.04615058e+01 1.53633824e+01 38 -4.32526453e+00 -1.34586351e+00 -5.12905832e+00 | -4.32526453e+00 -1.34586351e+00 -5.12905832e+00 39 -5.33996029e+00 -8.94397004e+00 1.78162224e+01 | -5.33996029e+00 -8.94397004e+00 1.78162224e+01 40 1.29865235e+00 8.30428217e-01 2.20759388e+00 | 1.29865235e+00 8.30428217e-01 2.20759388e+00 41 6.82702132e+00 1.12213492e+01 -5.93185800e+00 | 6.82702132e+00 1.12213492e+01 -5.93185800e+00 42 3.58576740e+00 -4.06287238e-01 1.18043424e+01 | 3.58576740e+00 -4.06287238e-01 1.18043424e+01 43 1.62350961e+01 -1.71513443e-02 -1.81543378e+01 | 1.62350961e+01 -1.71513443e-02 -1.81543378e+01 44 6.16989156e+00 -1.35852605e+01 5.27965338e+00 | 6.16989156e+00 -1.35852605e+01 5.27965338e+00 45 -1.33193269e+00 7.53708602e-01 -2.09033023e+00 | -1.33193269e+00 7.53708602e-01 -2.09033023e+00 46 -1.20850185e+01 1.17263084e+01 -1.10809561e+01 | -1.20850185e+01 1.17263084e+01 -1.10809561e+01 47 -2.88950325e+00 -4.97833714e-01 -4.88507026e-01 | -2.88950325e+00 -4.97833714e-01 -4.88507026e-01 48 -6.75705281e+00 -1.19531342e-01 -1.23533369e+00 | -6.75705281e+00 -1.19531342e-01 -1.23533369e+00 49 -5.85329107e+00 -4.98196681e+00 1.41778473e+01 | -5.85329107e+00 -4.98196681e+00 1.41778473e+01 50 -1.41848950e+01 3.03716548e+01 -6.78964935e+00 | -1.41848950e+01 3.03716548e+01 -6.78964935e+00 51 -1.42933857e-01 -3.17181425e+00 3.87463986e-01 | -1.42933857e-01 -3.17181425e+00 3.87463986e-01 52 -2.02381890e+01 1.25102979e+01 -7.14166194e+00 | -2.02381890e+01 1.25102979e+01 -7.14166194e+00 53 7.39124237e+00 1.04658152e+01 1.17811727e+01 | 7.39124237e+00 1.04658152e+01 1.17811727e+01 54 -1.17192325e+01 -1.69165864e+01 -1.44132771e+01 | -1.17192325e+01 -1.69165864e+01 -1.44132771e+01 55 1.32260396e+01 1.58578328e+01 1.37073036e+01 | 1.32260396e+01 1.58578328e+01 1.37073036e+01 56 -1.43264346e+01 -1.28279092e+01 5.67791733e+00 | -1.43264346e+01 -1.28279092e+01 5.67791733e+00 57 6.78169683e+00 1.50566560e+01 4.15000924e+00 | 6.78169683e+00 1.50566560e+01 4.15000924e+00 58 -1.26081902e+01 2.41545000e-01 -6.74277407e-01 | -1.26081902e+01 2.41545000e-01 -6.74277407e-01 59 1.48105365e+01 -1.06818647e+00 1.01927991e+01 | 1.48105365e+01 -1.06818647e+00 1.01927991e+01 60 -1.69815940e+01 3.29925539e+00 1.72323080e+01 | -1.69815940e+01 3.29925539e+00 1.72323080e+01 61 -7.12715186e-01 2.99428253e+00 4.54819068e-01 | -7.12715186e-01 2.99428253e+00 4.54819068e-01 62 -3.18019270e+00 -8.49003651e+00 -4.26496803e+00 | -3.18019270e+00 -8.49003651e+00 -4.26496803e+00 63 7.09369737e+00 9.34826387e+00 4.61968595e+00 | 7.09369737e+00 9.34826387e+00 4.61968595e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = H He W (Configuration in file "config-HHeW.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [33, 6, 40, 4, 3, 10, 1, 56, 58, 18, 5, 47, 24, 45, 23, 42, 62, 20, 9, 27, 17, 61, 39, 14, 12, 49, 41, 19, 48, 55, 34, 54, 51, 0, 30, 35, 52, 44, 63, 22, 2, 26, 15, 53, 37, 13, 60, 11, 28, 25, 59, 32, 36, 43, 31, 29, 7, 57, 8, 50, 46, 21, 16, 38] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -8.162431544744312 V(r_1,...,r_N) = -8.162431544744297 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -5.23352318e+00 -7.65141101e+00 -2.63180617e+00 | -5.23352318e+00 -7.65141101e+00 -2.63180617e+00 1 -1.16745130e+01 -9.95545161e+00 7.54463554e+00 | -1.16745130e+01 -9.95545161e+00 7.54463554e+00 2 1.50709691e+01 1.75805015e+01 -3.07513896e+00 | 1.50709691e+01 1.75805015e+01 -3.07513896e+00 3 -2.46835447e+00 -1.04065901e+01 3.16879210e+00 | -2.46835447e+00 -1.04065901e+01 3.16879210e+00 4 1.44023695e-01 -1.50890442e-01 1.82507024e-01 | 1.44023695e-01 -1.50890442e-01 1.82507024e-01 5 -3.69308320e+00 5.19276172e+00 -3.38703651e+00 | -3.69308320e+00 5.19276172e+00 -3.38703651e+00 6 -1.18025648e+01 -1.23476236e+01 -7.19120401e+00 | -1.18025648e+01 -1.23476236e+01 -7.19120401e+00 7 1.31137948e+01 -9.67458108e+00 -1.58402897e+00 | 1.31137948e+01 -9.67458108e+00 -1.58402897e+00 8 -9.67468505e+00 -1.25934773e+01 -3.29431630e+00 | -9.67468505e+00 -1.25934773e+01 -3.29431630e+00 9 9.74335396e+00 1.29907717e+01 3.58893128e+00 | 9.74335396e+00 1.29907717e+01 3.58893128e+00 10 3.53399176e-01 -3.36571643e-01 -3.54386849e-02 | 3.53399176e-01 -3.36571643e-01 -3.54386849e-02 11 1.14632086e-02 -5.80367680e-01 -5.44909980e-01 | 1.14632086e-02 -5.80367680e-01 -5.44909980e-01 12 5.78349531e-01 7.81469174e-03 1.70174194e-01 | 5.78349531e-01 7.81469174e-03 1.70174194e-01 13 3.39298339e-01 -1.77733330e+00 -1.31823233e+00 | 3.39298339e-01 -1.77733330e+00 -1.31823233e+00 14 -5.05483378e-01 -5.80457292e-01 -7.94245713e-01 | -5.05483378e-01 -5.80457292e-01 -7.94245713e-01 15 -3.95523882e+00 1.76546649e+00 2.26556096e+00 | -3.95523882e+00 1.76546649e+00 2.26556096e+00 16 -1.91610046e-01 1.33587808e+00 -3.47289148e-01 | -1.91610046e-01 1.33587808e+00 -3.47289148e-01 17 -2.38699683e-01 -5.99578326e-01 -5.27346301e-02 | -2.38699683e-01 -5.99578326e-01 -5.27346301e-02 18 -2.19983699e-01 -3.82027811e-01 -3.15118221e-01 | -2.19983699e-01 -3.82027811e-01 -3.15118221e-01 19 -6.42121338e-01 -1.55525943e+00 2.58070819e+00 | -6.42121338e-01 -1.55525943e+00 2.58070819e+00 20 1.33805369e+01 7.13849953e+00 -7.59886870e+00 | 1.33805369e+01 7.13849953e+00 -7.59886870e+00 21 1.88347347e+01 -5.34107533e+00 -2.25954800e+01 | 1.88347347e+01 -5.34107533e+00 -2.25954800e+01 22 1.92977669e-01 2.38015514e-01 3.36210195e-02 | 1.92977669e-01 2.38015514e-01 3.36210195e-02 23 -8.49607596e-01 4.64488623e-01 -4.49683286e-01 | -8.49607596e-01 4.64488623e-01 -4.49683286e-01 24 2.71053488e+00 1.07534341e+01 -3.16713930e+00 | 2.71053488e+00 1.07534341e+01 -3.16713930e+00 25 -1.24662841e+01 2.83675801e+01 -1.45361548e+01 | -1.24662841e+01 2.83675801e+01 -1.45361548e+01 26 1.54078755e-01 -7.95002336e-02 -4.78221887e-01 | 1.54078755e-01 -7.95002336e-02 -4.78221887e-01 27 -1.74309738e+00 -2.47667535e+00 3.70764461e-01 | -1.74309738e+00 -2.47667535e+00 3.70764461e-01 28 1.49793449e+01 -2.26230336e+01 1.17859083e+01 | 1.49793449e+01 -2.26230336e+01 1.17859083e+01 29 2.01105476e-01 -9.37692676e-02 -9.13359489e-02 | 2.01105476e-01 -9.37692676e-02 -9.13359489e-02 30 4.38332314e-01 -3.57203875e-01 2.15379193e-01 | 4.38332314e-01 -3.57203875e-01 2.15379193e-01 31 1.81812274e-02 1.96202821e-01 5.12526081e-02 | 1.81812274e-02 1.96202821e-01 5.12526081e-02 32 9.24927523e-02 6.83241876e-02 6.20102481e-02 | 9.24927523e-02 6.83241876e-02 6.20102481e-02 33 -8.38782361e-01 -4.53214599e-01 1.49861787e-01 | -8.38782361e-01 -4.53214599e-01 1.49861787e-01 34 -1.24796349e+00 7.98236817e-01 1.36582287e+00 | -1.24796349e+00 7.98236817e-01 1.36582287e+00 35 -4.70251251e-02 -6.19809278e-01 4.36191496e-01 | -4.70251251e-02 -6.19809278e-01 4.36191496e-01 36 4.36778030e-02 -2.60618529e-01 -1.11520861e-01 | 4.36778030e-02 -2.60618529e-01 -1.11520861e-01 37 -1.80152294e-01 8.26148487e-02 2.60419393e-01 | -1.80152294e-01 8.26148487e-02 2.60419393e-01 38 -6.33767111e-01 -4.15555343e-01 -1.89043250e+00 | -6.33767111e-01 -4.15555343e-01 -1.89043250e+00 39 7.74729851e-01 1.40890622e+00 7.97056213e-01 | 7.74729851e-01 1.40890622e+00 7.97056213e-01 40 7.91020035e+00 -3.61565883e+00 2.41606578e+00 | 7.91020035e+00 -3.61565883e+00 2.41606578e+00 41 -2.76148181e-01 1.74392962e-01 -1.99087668e-01 | -2.76148181e-01 1.74392962e-01 -1.99087668e-01 42 -2.97033381e-01 -2.58639319e+00 3.33038194e+00 | -2.97033381e-01 -2.58639319e+00 3.33038194e+00 43 1.10132753e+00 -3.39466869e-01 -1.36329476e+00 | 1.10132753e+00 -3.39466869e-01 -1.36329476e+00 44 3.99499905e-01 -2.01747721e-01 2.44838723e-01 | 3.99499905e-01 -2.01747721e-01 2.44838723e-01 45 -8.69178893e-02 -4.53250793e-02 -6.47443944e-02 | -8.69178893e-02 -4.53250793e-02 -6.47443944e-02 46 9.49105532e-02 2.74337595e-01 -3.00196253e-02 | 9.49105532e-02 2.74337595e-01 -3.00196253e-02 47 -5.16293117e-02 -9.12038549e-02 -4.59701103e-02 | -5.16293117e-02 -9.12038549e-02 -4.59701103e-02 48 -1.38506756e+01 1.27684906e+01 1.50942558e+01 | -1.38506756e+01 1.27684906e+01 1.50942558e+01 49 9.08988310e-01 -8.35243736e-01 9.79908300e-01 | 9.08988310e-01 -8.35243736e-01 9.79908300e-01 50 -2.39789422e+01 1.86947280e+01 8.42311489e+00 | -2.39789422e+01 1.86947280e+01 8.42311489e+00 51 -5.56478977e-01 7.98012862e-01 7.60103116e-02 | -5.56478977e-01 7.98012862e-01 7.60103116e-02 52 3.32353995e-02 -1.17707937e-01 5.19357336e-02 | 3.32353995e-02 -1.17707937e-01 5.19357336e-02 53 6.76161075e-02 7.13253789e-02 -4.91888845e-02 | 6.76161075e-02 7.13253789e-02 -4.91888845e-02 54 -7.19066954e-02 3.75392143e-02 6.00584535e-02 | -7.19066954e-02 3.75392143e-02 6.00584535e-02 55 1.91361260e-02 -5.44209476e-03 -1.29553418e-02 | 1.91361260e-02 -5.44209476e-03 -1.29553418e-02 56 4.48351086e+00 -1.27734745e+01 9.39552072e+00 | 4.48351086e+00 -1.27734745e+01 9.39552072e+00 57 4.56703775e+00 2.85708039e+00 2.04329742e+00 | 4.56703775e+00 2.85708039e+00 2.04329742e+00 58 -6.40729424e-01 -1.60968762e+00 -1.00009123e+00 | -6.40729424e-01 -1.60968762e+00 -1.00009123e+00 59 -1.37561866e+00 -1.02697792e-01 2.07635534e+00 | -1.37561866e+00 -1.02697792e-01 2.07635534e+00 60 -1.11647254e+00 2.48940177e-01 1.32567122e+00 | -1.11647254e+00 2.48940177e-01 1.32567122e+00 61 -2.68735322e+00 2.62946174e+00 -2.16432025e+00 | -2.68735322e+00 2.62946174e+00 -2.16432025e+00 62 -8.76281562e-01 -3.53126386e-01 8.73031667e-01 | -8.76281562e-01 -3.53126386e-01 8.73031667e-01 63 3.41188594e+00 -2.95455416e+00 -1.00003403e+00 | 3.41188594e+00 -2.95455416e+00 -1.00003403e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to perumutation symmetry for all configurations it was able to compute. Grade: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute.