!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_000 Supported species : Cd Te Zn random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cd (Configuration in file "config-Cd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [52, 49, 63, 28, 26, 37, 47, 10, 19, 16, 7, 29, 27, 61, 23, 59, 9, 33, 30, 8, 62, 24, 31, 14, 21, 35, 4, 12, 3, 11, 18, 22, 34, 17, 32, 25, 44, 5, 41, 42, 55, 38, 39, 46, 36, 54, 43, 6, 60, 1, 56, 57, 0, 58, 45, 40, 50, 51, 53, 15, 48, 13, 20, 2] 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)) = 489.597978676 V(r_1,...,r_N) = 489.597978676 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 -1.10497961e+01 -7.61181351e+00 -9.78894558e+00 | -1.10497961e+01 -7.61181351e+00 -9.78894558e+00 1 -2.44303908e+01 -3.90487735e+01 2.35786510e+01 | -2.44303908e+01 -3.90487735e+01 2.35786510e+01 2 -4.60355029e+00 1.90778518e+01 -7.19477498e+01 | -4.60355029e+00 1.90778518e+01 -7.19477498e+01 3 1.00742886e+01 4.82893446e+01 9.21287436e+00 | 1.00742886e+01 4.82893446e+01 9.21287436e+00 4 5.90019171e+00 -1.74147102e+01 1.78358128e+01 | 5.90019171e+00 -1.74147102e+01 1.78358128e+01 5 -2.17586373e+00 6.06210033e+00 -8.27544246e+00 | -2.17586373e+00 6.06210033e+00 -8.27544246e+00 6 -1.27959821e+01 -6.82953626e+00 -1.01747981e+01 | -1.27959821e+01 -6.82953626e+00 -1.01747981e+01 7 -5.46749350e+01 1.37277489e+02 -6.66424237e+01 | -5.46749350e+01 1.37277489e+02 -6.66424237e+01 8 -2.72753463e+01 -3.02407990e+01 -3.89999495e+01 | -2.72753463e+01 -3.02407990e+01 -3.89999495e+01 9 2.07852855e+01 1.93170242e+01 4.66023621e+01 | 2.07852855e+01 1.93170242e+01 4.66023621e+01 10 -3.99160446e+01 -1.18126120e+01 -3.76550261e+01 | -3.99160446e+01 -1.18126120e+01 -3.76550261e+01 11 4.81648000e+01 2.03666133e+01 2.64878629e+01 | 4.81648000e+01 2.03666133e+01 2.64878629e+01 12 -7.14136175e+01 -6.41911250e+01 -1.79238678e+01 | -7.14136175e+01 -6.41911250e+01 -1.79238678e+01 13 8.02563331e+01 5.51033546e+01 3.38401811e+00 | 8.02563331e+01 5.51033546e+01 3.38401811e+00 14 2.26475010e+01 -8.44920915e+00 1.18073186e+01 | 2.26475010e+01 -8.44920915e+00 1.18073186e+01 15 -7.87160556e+00 6.40489047e+00 -5.91709513e+00 | -7.87160556e+00 6.40489047e+00 -5.91709513e+00 16 -3.97465949e+01 -2.96705306e+01 -1.33817958e+01 | -3.97465949e+01 -2.96705306e+01 -1.33817958e+01 17 3.52803307e+01 2.71480394e+01 1.34867532e+01 | 3.52803307e+01 2.71480394e+01 1.34867532e+01 18 -2.45312744e+00 2.43707999e+00 -9.71263937e+00 | -2.45312744e+00 2.43707999e+00 -9.71263937e+00 19 -8.74958822e+01 5.95469472e+01 -5.58158700e+01 | -8.74958822e+01 5.95469472e+01 -5.58158700e+01 20 -2.63531168e+01 -1.55878719e+01 -2.47028579e+01 | -2.63531168e+01 -1.55878719e+01 -2.47028579e+01 21 3.87119503e+01 2.45467571e+01 1.54852807e+01 | 3.87119503e+01 2.45467571e+01 1.54852807e+01 22 -9.15011712e+00 -8.73535701e+00 -1.42978511e+01 | -9.15011712e+00 -8.73535701e+00 -1.42978511e+01 23 5.85337934e+00 1.21805772e+01 1.20776687e+01 | 5.85337934e+00 1.21805772e+01 1.20776687e+01 24 -6.57949024e+00 -4.22240193e+00 -6.36906793e+00 | -6.57949024e+00 -4.22240193e+00 -6.36906793e+00 25 -2.65577750e+01 1.71008379e+01 -7.96142383e+00 | -2.65577750e+01 1.71008379e+01 -7.96142383e+00 26 3.08214664e+00 1.81074896e+01 -1.68448682e+01 | 3.08214664e+00 1.81074896e+01 -1.68448682e+01 27 1.10090812e+00 7.01231031e-01 6.08195913e-01 | 1.10090812e+00 7.01231031e-01 6.08195913e-01 28 2.49259687e+01 -3.99403934e+01 2.22313056e+01 | 2.49259687e+01 -3.99403934e+01 2.22313056e+01 29 1.28689698e+01 1.46147684e+00 3.57108356e+00 | 1.28689698e+01 1.46147684e+00 3.57108356e+00 30 8.64228489e+01 -5.04654605e+01 5.20688703e+01 | 8.64228489e+01 -5.04654605e+01 5.20688703e+01 31 -3.79226363e+01 2.04566375e+01 -1.95748617e+01 | -3.79226363e+01 2.04566375e+01 -1.95748617e+01 32 -1.22928784e+00 -3.23114277e-01 -1.21383758e+00 | -1.22928784e+00 -3.23114277e-01 -1.21383758e+00 33 -1.44733392e+00 1.46437030e+01 -3.09331279e+01 | -1.44733392e+00 1.46437030e+01 -3.09331279e+01 34 5.49526725e+01 -1.43693631e+02 7.27803170e+01 | 5.49526725e+01 -1.43693631e+02 7.27803170e+01 35 1.32745592e+00 -4.99305691e+00 7.00293996e+00 | 1.32745592e+00 -4.99305691e+00 7.00293996e+00 36 4.69627559e-01 -1.64869163e+01 3.29745893e+01 | 4.69627559e-01 -1.64869163e+01 3.29745893e+01 37 -8.33027555e+00 -1.55217063e+01 1.67400659e+01 | -8.33027555e+00 -1.55217063e+01 1.67400659e+01 38 -2.01374596e+01 -1.61890650e+01 -1.53571671e+01 | -2.01374596e+01 -1.61890650e+01 -1.53571671e+01 39 -1.81958952e+01 -1.84058210e+01 4.03396565e+01 | -1.81958952e+01 -1.84058210e+01 4.03396565e+01 40 3.21609758e+00 -1.29669239e+01 1.64049432e+01 | 3.21609758e+00 -1.29669239e+01 1.64049432e+01 41 -4.28451080e+01 6.23258153e+01 -3.80480991e+01 | -4.28451080e+01 6.23258153e+01 -3.80480991e+01 42 -1.57447897e+00 -1.10161307e+01 -1.32455913e+00 | -1.57447897e+00 -1.10161307e+01 -1.32455913e+00 43 1.09829809e+01 2.02945446e+01 1.26042824e+01 | 1.09829809e+01 2.02945446e+01 1.26042824e+01 44 4.36635062e+01 -7.95260365e+01 3.42418800e+01 | 4.36635062e+01 -7.95260365e+01 3.42418800e+01 45 3.96057867e+00 3.39076625e+00 7.44498550e+00 | 3.96057867e+00 3.39076625e+00 7.44498550e+00 46 7.83180594e-01 1.97654886e+01 -6.63440669e+00 | 7.83180594e-01 1.97654886e+01 -6.63440669e+00 47 5.09367933e-01 7.05757411e-01 4.85539111e-01 | 5.09367933e-01 7.05757411e-01 4.85539111e-01 48 -1.02493296e+01 4.14212401e+00 5.28925597e+00 | -1.02493296e+01 4.14212401e+00 5.28925597e+00 49 1.06017031e+01 -1.48808851e+01 1.54049838e-01 | 1.06017031e+01 -1.48808851e+01 1.54049838e-01 50 -1.02833349e+01 -2.42116086e+01 -3.67956462e+01 | -1.02833349e+01 -2.42116086e+01 -3.67956462e+01 51 2.04069536e+01 3.20630979e+01 2.72166265e+01 | 2.04069536e+01 3.20630979e+01 2.72166265e+01 52 3.28966981e+01 3.78985592e+01 -1.80728727e+01 | 3.28966981e+01 3.78985592e+01 -1.80728727e+01 53 -5.58331917e-01 -2.62624270e+00 6.69953124e+00 | -5.58331917e-01 -2.62624270e+00 6.69953124e+00 54 -2.56035207e+01 9.64777811e+00 1.16481321e+01 | -2.56035207e+01 9.64777811e+00 1.16481321e+01 55 6.74672759e-01 1.60943987e+00 1.64716161e+00 | 6.74672759e-01 1.60943987e+00 1.64716161e+00 56 -4.92551401e+00 -1.25592930e+01 -4.06767202e+00 | -4.92551401e+00 -1.25592930e+01 -4.06767202e+00 57 4.07408680e+01 -5.62272574e+01 -8.45595168e+01 | 4.07408680e+01 -5.62272574e+01 -8.45595168e+01 58 3.87155266e+01 -9.36660965e+00 2.72513292e+01 | 3.87155266e+01 -9.36660965e+00 2.72513292e+01 59 2.18286202e-01 4.75549645e-01 9.87639092e-01 | 2.18286202e-01 4.75549645e-01 9.87639092e-01 60 1.21481132e+01 -1.14638958e+01 3.55322116e+00 | 1.21481132e+01 -1.14638958e+01 3.55322116e+00 61 7.08665733e+00 4.54469159e+00 9.08483546e+00 | 7.08665733e+00 4.54469159e+00 9.08483546e+00 62 -4.25635721e+01 7.48844856e+01 7.78120360e+01 | -4.25635721e+01 7.48844856e+01 7.78120360e+01 63 9.79465185e-01 2.70124484e+00 2.19236413e+00 | 9.79465185e-01 2.70124484e+00 2.19236413e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Te (Configuration in file "config-Te.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [6, 63, 5, 17, 26, 2, 0, 57, 53, 54, 42, 47, 21, 60, 61, 18, 48, 3, 15, 29, 24, 12, 56, 38, 20, 34, 4, 44, 30, 19, 28, 41, 50, 58, 25, 36, 35, 59, 23, 40, 39, 31, 10, 45, 27, 43, 51, 11, 16, 55, 32, 46, 62, 8, 9, 49, 22, 7, 33, 37, 13, 14, 52, 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)) = 657.013862442 V(r_1,...,r_N) = 657.013862442 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 -8.50731787e+00 -1.10063139e+01 -1.66638833e+01 | -8.50731787e+00 -1.10063139e+01 -1.66638833e+01 1 1.88993551e+01 -1.22655063e+01 -3.44942932e+01 | 1.88993551e+01 -1.22655063e+01 -3.44942932e+01 2 -6.58442785e-01 6.25868800e-01 -6.19861814e+00 | -6.58442785e-01 6.25868800e-01 -6.19861814e+00 3 -3.19052071e+01 6.12237931e+00 -1.41897155e+01 | -3.19052071e+01 6.12237931e+00 -1.41897155e+01 4 7.03445928e-01 -1.81659501e+01 -1.45819833e+00 | 7.03445928e-01 -1.81659501e+01 -1.45819833e+00 5 -1.04650763e+01 -7.40129905e+00 1.29757801e+01 | -1.04650763e+01 -7.40129905e+00 1.29757801e+01 6 -2.47907116e+01 2.92458083e+01 3.83413081e+01 | -2.47907116e+01 2.92458083e+01 3.83413081e+01 7 3.19597697e+01 -1.82533841e+01 -4.41383189e+01 | 3.19597697e+01 -1.82533841e+01 -4.41383189e+01 8 -7.45470060e+00 -3.12081574e+00 -1.01099268e+01 | -7.45470060e+00 -3.12081574e+00 -1.01099268e+01 9 -6.83425116e+01 2.73842332e+01 -1.76340886e+01 | -6.83425116e+01 2.73842332e+01 -1.76340886e+01 10 3.73906051e+00 4.37356981e+00 -8.90022652e+00 | 3.73906051e+00 4.37356981e+00 -8.90022652e+00 11 5.69774561e+00 -3.28897993e+00 -8.64153873e+00 | 5.69774561e+00 -3.28897993e+00 -8.64153873e+00 12 7.20276647e+01 -4.47498165e+01 2.11118738e+01 | 7.20276647e+01 -4.47498165e+01 2.11118738e+01 13 1.20115521e+01 -1.68564615e+00 -6.33024314e-01 | 1.20115521e+01 -1.68564615e+00 -6.33024314e-01 14 -5.62341578e+01 -6.35662518e+01 -7.36639339e+01 | -5.62341578e+01 -6.35662518e+01 -7.36639339e+01 15 9.75304123e+01 6.27858458e+01 8.54636032e+01 | 9.75304123e+01 6.27858458e+01 8.54636032e+01 16 -6.80910694e+00 -5.84256680e+00 -7.14762620e+00 | -6.80910694e+00 -5.84256680e+00 -7.14762620e+00 17 2.02189542e+00 -1.65938557e+00 -5.07374054e+00 | 2.02189542e+00 -1.65938557e+00 -5.07374054e+00 18 -1.44728162e+00 3.08981880e+00 -8.49805361e+00 | -1.44728162e+00 3.08981880e+00 -8.49805361e+00 19 -2.91734343e+00 1.33833870e+01 -5.69359634e+00 | -2.91734343e+00 1.33833870e+01 -5.69359634e+00 20 -1.59870435e+01 -2.17542082e+01 -7.05642492e+00 | -1.59870435e+01 -2.17542082e+01 -7.05642492e+00 21 -1.43524191e+01 -1.55525814e+01 2.99084062e+01 | -1.43524191e+01 -1.55525814e+01 2.99084062e+01 22 -1.57883580e+01 -7.21146541e+00 -7.18052667e+00 | -1.57883580e+01 -7.21146541e+00 -7.18052667e+00 23 7.71919309e-01 2.13135023e+01 7.25198159e+00 | 7.71919309e-01 2.13135023e+01 7.25198159e+00 24 9.82068224e+00 1.21700334e+01 -1.81685439e+01 | 9.82068224e+00 1.21700334e+01 -1.81685439e+01 25 -4.27145663e+00 -1.29733499e+01 -1.33650709e+01 | -4.27145663e+00 -1.29733499e+01 -1.33650709e+01 26 -6.34042807e+00 2.58136839e+00 -4.04724639e+01 | -6.34042807e+00 2.58136839e+00 -4.04724639e+01 27 2.24370363e+01 1.41110568e+01 3.01237020e+01 | 2.24370363e+01 1.41110568e+01 3.01237020e+01 28 -4.79595402e+01 -3.22142338e+01 -4.01716917e+01 | -4.79595402e+01 -3.22142338e+01 -4.01716917e+01 29 6.43597815e+01 2.42841363e+01 4.08910569e+01 | 6.43597815e+01 2.42841363e+01 4.08910569e+01 30 2.12626724e+01 -2.46300029e+00 -3.15231420e+01 | 2.12626724e+01 -2.46300029e+00 -3.15231420e+01 31 1.85794728e+01 3.26465646e+01 2.28353676e+01 | 1.85794728e+01 3.26465646e+01 2.28353676e+01 32 -9.34830591e+00 -1.06717814e+01 -1.08042089e+00 | -9.34830591e+00 -1.06717814e+01 -1.08042089e+00 33 -3.86963826e+01 2.41206831e+01 -7.23408936e+01 | -3.86963826e+01 2.41206831e+01 -7.23408936e+01 34 1.03028666e+01 1.94328712e+01 -1.57041378e+01 | 1.03028666e+01 1.94328712e+01 -1.57041378e+01 35 -7.63184288e+01 -6.84518017e+01 1.36204455e+02 | -7.63184288e+01 -6.84518017e+01 1.36204455e+02 36 4.28993496e+01 -6.50821314e+01 8.49349266e+01 | 4.28993496e+01 -6.50821314e+01 8.49349266e+01 37 -1.37103377e+01 -1.04021065e+00 1.16057824e+01 | -1.37103377e+01 -1.04021065e+00 1.16057824e+01 38 -1.49843879e+01 1.58879940e+00 8.15704950e+00 | -1.49843879e+01 1.58879940e+00 8.15704950e+00 39 -2.17809210e+00 9.09880715e+00 7.67499105e+00 | -2.17809210e+00 9.09880715e+00 7.67499105e+00 40 -2.06080736e+01 -1.87171641e+01 -2.74650191e+01 | -2.06080736e+01 -1.87171641e+01 -2.74650191e+01 41 1.91516205e+01 -2.19517799e+01 -6.80424517e+01 | 1.91516205e+01 -2.19517799e+01 -6.80424517e+01 42 9.50232439e+00 8.59139209e+00 -2.97286690e-01 | 9.50232439e+00 8.59139209e+00 -2.97286690e-01 43 3.94591806e+01 -1.92925520e+01 -2.22197854e+01 | 3.94591806e+01 -1.92925520e+01 -2.22197854e+01 44 1.86939244e+01 -3.42152393e+01 1.31615337e+01 | 1.86939244e+01 -3.42152393e+01 1.31615337e+01 45 1.37519877e+01 -3.40012192e-01 4.64650851e+00 | 1.37519877e+01 -3.40012192e-01 4.64650851e+00 46 -2.82522730e+01 3.71297010e+01 7.10812461e+01 | -2.82522730e+01 3.71297010e+01 7.10812461e+01 47 4.85371674e-01 1.41574699e+01 2.63946048e+01 | 4.85371674e-01 1.41574699e+01 2.63946048e+01 48 -5.17458563e+01 1.56427811e+01 3.35919234e+01 | -5.17458563e+01 1.56427811e+01 3.35919234e+01 49 -2.98523894e+01 4.81698248e+01 -2.68292461e+01 | -2.98523894e+01 4.81698248e+01 -2.68292461e+01 50 -1.91498846e+01 1.02051629e+01 2.87888321e+00 | -1.91498846e+01 1.02051629e+01 2.87888321e+00 51 -2.22466661e+00 2.95442522e+01 -2.91733426e+01 | -2.22466661e+00 2.95442522e+01 -2.91733426e+01 52 3.04094534e+01 -4.60867798e+01 3.70167924e+01 | 3.04094534e+01 -4.60867798e+01 3.70167924e+01 53 -1.52945827e+01 -1.47965594e+01 2.39416145e+01 | -1.52945827e+01 -1.47965594e+01 2.39416145e+01 54 -2.94328719e+01 -4.17785012e+01 -2.94363967e+01 | -2.94328719e+01 -4.17785012e+01 -2.94363967e+01 55 2.05757764e+01 5.10295385e+01 3.70562320e+01 | 2.05757764e+01 5.10295385e+01 3.70562320e+01 56 8.40475211e+01 6.42965329e+01 -1.30602986e+02 | 8.40475211e+01 6.42965329e+01 -1.30602986e+02 57 -3.60406984e+01 1.30812021e+01 2.35125446e+00 | -3.60406984e+01 1.30812021e+01 2.35125446e+00 58 1.13640289e+01 1.46314991e+01 -1.45675075e+01 | 1.13640289e+01 1.46314991e+01 -1.45675075e+01 59 5.10663854e+00 6.93076338e+00 5.46390182e+00 | 5.10663854e+00 6.93076338e+00 5.46390182e+00 60 -1.59885669e+01 -3.25925458e+00 2.81609961e+01 | -1.59885669e+01 -3.25925458e+00 2.81609961e+01 61 6.77340073e+00 7.94001814e+00 7.40073331e+00 | 6.77340073e+00 7.94001814e+00 7.40073331e+00 62 2.22545942e+01 -9.59570656e+00 2.16035863e+01 | 2.22545942e+01 -9.59570656e+00 2.16035863e+01 63 1.14563968e+01 8.74535747e+00 6.60602614e+00 | 1.14563968e+01 8.74535747e+00 6.60602614e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Zn (Configuration in file "config-Zn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [11, 37, 45, 14, 34, 39, 33, 24, 32, 16, 17, 0, 15, 57, 3, 12, 9, 10, 28, 51, 23, 60, 56, 20, 7, 46, 61, 59, 18, 30, 29, 40, 8, 6, 4, 58, 41, 1, 53, 5, 31, 36, 63, 54, 62, 2, 25, 50, 49, 48, 47, 19, 55, 38, 43, 52, 22, 13, 35, 27, 21, 26, 44, 42] 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)) = 32.9587193967 V(r_1,...,r_N) = 32.9587193967 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 -9.43048343e-02 -2.29821292e-01 1.02953788e-01 | -9.43048343e-02 -2.29821292e-01 1.02953788e-01 1 4.61218125e+00 -8.92607020e-01 -3.72702714e+00 | 4.61218125e+00 -8.92607020e-01 -3.72702714e+00 2 -1.06968322e+00 -2.13626271e-01 -1.44035503e+00 | -1.06968322e+00 -2.13626271e-01 -1.44035503e+00 3 1.15573532e+00 -2.53250410e+00 2.99989154e+00 | 1.15573532e+00 -2.53250410e+00 2.99989154e+00 4 2.74276245e-01 -1.09000152e+00 9.56351034e-01 | 2.74276245e-01 -1.09000152e+00 9.56351034e-01 5 -2.45289378e-01 -4.49263119e+00 -5.37137397e+00 | -2.45289378e-01 -4.49263119e+00 -5.37137397e+00 6 -4.70492431e+00 2.38986771e+00 3.66822837e+00 | -4.70492431e+00 2.38986771e+00 3.66822837e+00 7 -1.08371777e+00 7.53635412e-01 -1.24326814e+00 | -1.08371777e+00 7.53635412e-01 -1.24326814e+00 8 -2.39982393e-02 1.86549324e-01 1.36250225e-01 | -2.39982393e-02 1.86549324e-01 1.36250225e-01 9 1.99538926e+00 -1.70652644e+00 -2.74301510e+00 | 1.99538926e+00 -1.70652644e+00 -2.74301510e+00 10 -1.10594856e+00 6.65143799e-01 -1.45206095e+00 | -1.10594856e+00 6.65143799e-01 -1.45206095e+00 11 9.13493202e-01 4.63108409e-01 7.81851957e-01 | 9.13493202e-01 4.63108409e-01 7.81851957e-01 12 2.20897972e-01 -3.00085056e+00 1.08613524e+00 | 2.20897972e-01 -3.00085056e+00 1.08613524e+00 13 5.52388340e-01 1.00455637e+00 9.35663304e-01 | 5.52388340e-01 1.00455637e+00 9.35663304e-01 14 -2.66914624e+00 2.87958256e+00 1.31225979e+00 | -2.66914624e+00 2.87958256e+00 1.31225979e+00 15 -8.93904772e+00 -1.24162204e+01 1.72398724e+01 | -8.93904772e+00 -1.24162204e+01 1.72398724e+01 16 -8.37833530e+00 -9.12495958e+00 -2.73530776e+00 | -8.37833530e+00 -9.12495958e+00 -2.73530776e+00 17 -1.63992528e+00 5.66319434e+00 1.86763443e+00 | -1.63992528e+00 5.66319434e+00 1.86763443e+00 18 6.54869232e+00 4.32737725e+00 -4.49085675e+00 | 6.54869232e+00 4.32737725e+00 -4.49085675e+00 19 -8.82010480e-02 2.19792566e+00 -2.96558357e+00 | -8.82010480e-02 2.19792566e+00 -2.96558357e+00 20 3.00440578e+00 -5.05886507e-01 3.21715491e+00 | 3.00440578e+00 -5.05886507e-01 3.21715491e+00 21 -2.57581072e+00 3.90827378e-01 -2.74224705e+00 | -2.57581072e+00 3.90827378e-01 -2.74224705e+00 22 -1.81680876e+00 -4.70386699e-01 -2.14417461e-01 | -1.81680876e+00 -4.70386699e-01 -2.14417461e-01 23 6.10861763e-01 2.77488891e+00 -1.37865461e+00 | 6.10861763e-01 2.77488891e+00 -1.37865461e+00 24 -3.31629436e-01 1.69941385e+00 -3.42793040e+00 | -3.31629436e-01 1.69941385e+00 -3.42793040e+00 25 -5.66970228e-01 1.89937949e+00 -6.55329417e-01 | -5.66970228e-01 1.89937949e+00 -6.55329417e-01 26 -1.19876178e+01 -1.18878462e+01 -1.07067559e+01 | -1.19876178e+01 -1.18878462e+01 -1.07067559e+01 27 1.18102774e+01 1.18358656e+01 1.06101948e+01 | 1.18102774e+01 1.18358656e+01 1.06101948e+01 28 1.05323554e+01 1.07885605e+01 -1.58128029e+01 | 1.05323554e+01 1.07885605e+01 -1.58128029e+01 29 6.98952290e-01 -1.99267246e-02 7.50180803e-02 | 6.98952290e-01 -1.99267246e-02 7.50180803e-02 30 6.94851231e-01 -1.42235906e+00 1.90638174e+00 | 6.94851231e-01 -1.42235906e+00 1.90638174e+00 31 -5.79003343e+00 5.70454179e+00 -3.61702272e+00 | -5.79003343e+00 5.70454179e+00 -3.61702272e+00 32 -1.21478341e+00 -1.26865557e+00 -1.19190174e+00 | -1.21478341e+00 -1.26865557e+00 -1.19190174e+00 33 -1.26284208e+00 6.18805251e+00 -1.56422269e+00 | -1.26284208e+00 6.18805251e+00 -1.56422269e+00 34 -5.21788014e+00 2.13882996e+00 1.77290580e+00 | -5.21788014e+00 2.13882996e+00 1.77290580e+00 35 2.47907151e+00 3.17637655e+00 2.82265253e+00 | 2.47907151e+00 3.17637655e+00 2.82265253e+00 36 2.25502602e+00 -4.99661370e+00 2.83320453e+00 | 2.25502602e+00 -4.99661370e+00 2.83320453e+00 37 -6.89234027e+00 -5.39449643e+00 4.89967620e+00 | -6.89234027e+00 -5.39449643e+00 4.89967620e+00 38 -1.96830383e+00 -1.59818851e+00 -1.18102270e+00 | -1.96830383e+00 -1.59818851e+00 -1.18102270e+00 39 -1.97021167e+00 -5.34940775e+00 3.92875557e+00 | -1.97021167e+00 -5.34940775e+00 3.92875557e+00 40 -1.76021329e-03 -1.26905792e+00 -2.19363082e+00 | -1.76021329e-03 -1.26905792e+00 -2.19363082e+00 41 1.39424360e+00 6.72472876e-01 9.51114727e-01 | 1.39424360e+00 6.72472876e-01 9.51114727e-01 42 -2.17918572e+00 -1.98637900e+00 -1.17344035e+00 | -2.17918572e+00 -1.98637900e+00 -1.17344035e+00 43 7.28012380e+00 -4.60938834e-01 -3.84296026e+00 | 7.28012380e+00 -4.60938834e-01 -3.84296026e+00 44 2.09697143e-01 -2.83072591e+00 3.72440622e-01 | 2.09697143e-01 -2.83072591e+00 3.72440622e-01 45 1.27003445e+00 1.93196306e+00 1.06130196e+00 | 1.27003445e+00 1.93196306e+00 1.06130196e+00 46 7.66518403e+00 3.81157090e+00 -3.38109293e+00 | 7.66518403e+00 3.81157090e+00 -3.38109293e+00 47 -2.49019890e+00 4.52003874e-01 1.91635393e+00 | -2.49019890e+00 4.52003874e-01 1.91635393e+00 48 -5.57475435e-01 -3.64879044e-03 1.29572905e+00 | -5.57475435e-01 -3.64879044e-03 1.29572905e+00 49 1.88979556e+00 7.36942519e-01 -6.46094850e+00 | 1.88979556e+00 7.36942519e-01 -6.46094850e+00 50 -6.28472436e-01 4.24103930e-01 2.87861754e+00 | -6.28472436e-01 4.24103930e-01 2.87861754e+00 51 -1.20605440e-01 4.30607868e-01 -1.10046915e-01 | -1.20605440e-01 4.30607868e-01 -1.10046915e-01 52 5.32487190e+00 1.99295262e+00 4.88623114e-01 | 5.32487190e+00 1.99295262e+00 4.88623114e-01 53 -4.44201994e-01 1.53747983e-01 5.11963202e+00 | -4.44201994e-01 1.53747983e-01 5.11963202e+00 54 -5.24049565e+00 1.91891809e+00 4.56601393e-01 | -5.24049565e+00 1.91891809e+00 4.56601393e-01 55 6.57663232e-01 1.77882139e-01 2.17423869e-01 | 6.57663232e-01 1.77882139e-01 2.17423869e-01 56 3.94238950e+00 -2.38341031e+00 3.91277552e+00 | 3.94238950e+00 -2.38341031e+00 3.91277552e+00 57 -7.45465701e-01 -2.80496232e+00 1.56877719e+00 | -7.45465701e-01 -2.80496232e+00 1.56877719e+00 58 -4.69394885e+00 -6.72573639e+00 -6.52447115e+00 | -4.69394885e+00 -6.72573639e+00 -6.52447115e+00 59 1.09672167e+01 3.94528618e+00 9.36077070e+00 | 1.09672167e+01 3.94528618e+00 9.36077070e+00 60 -2.40940142e+00 1.85443602e+00 3.37879391e+00 | -2.40940142e+00 1.85443602e+00 3.37879391e+00 61 -3.26404727e-01 1.02545065e+00 -2.94713068e-01 | -3.26404727e-01 1.02545065e+00 -2.94713068e-01 62 2.44349624e+00 6.86682452e-01 -3.27903693e+00 | 2.44349624e+00 6.86682452e-01 -3.27903693e+00 63 7.17986620e-02 -2.64323555e-01 -2.10494909e-01 | 7.17986620e-02 -2.64323555e-01 -2.10494909e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Cd Te Zn (Configuration in file "config-CdTeZn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [23, 61, 5, 20, 56, 2, 37, 43, 10, 21, 8, 49, 63, 40, 62, 41, 39, 58, 19, 18, 3, 9, 38, 0, 32, 47, 55, 36, 54, 35, 45, 52, 24, 53, 42, 29, 27, 6, 22, 16, 13, 15, 34, 7, 44, 30, 50, 25, 60, 11, 46, 51, 31, 33, 28, 26, 4, 59, 17, 57, 48, 1, 14, 12] 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)) = 425.982510902 V(r_1,...,r_N) = 425.982510902 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 -7.51774019e-01 -1.06327717e+00 -1.80436198e+00 | -7.51774019e-01 -1.06327717e+00 -1.80436198e+00 1 1.58941315e+01 -1.07018245e+01 -1.36377532e+01 | 1.58941315e+01 -1.07018245e+01 -1.36377532e+01 2 -2.35234380e+01 -4.56551739e+00 -1.41770940e+01 | -2.35234380e+01 -4.56551739e+00 -1.41770940e+01 3 1.79586433e+01 4.36802754e+00 1.31895553e+01 | 1.79586433e+01 4.36802754e+00 1.31895553e+01 4 7.30541501e+00 -5.46559765e+00 1.99104883e+00 | 7.30541501e+00 -5.46559765e+00 1.99104883e+00 5 -1.00429976e+01 1.75478543e+00 -5.19450928e+00 | -1.00429976e+01 1.75478543e+00 -5.19450928e+00 6 -2.28407067e+01 1.43150802e+01 8.01934082e+00 | -2.28407067e+01 1.43150802e+01 8.01934082e+00 7 -3.44747665e+01 -4.17822918e-01 -1.03107310e+01 | -3.44747665e+01 -4.17822918e-01 -1.03107310e+01 8 -1.85100479e+01 -1.71728362e+01 -7.09045655e+00 | -1.85100479e+01 -1.71728362e+01 -7.09045655e+00 9 -1.53059135e+01 1.12441898e+01 3.93369820e+00 | -1.53059135e+01 1.12441898e+01 3.93369820e+00 10 1.43628169e+01 2.01558135e+00 -2.42023897e+01 | 1.43628169e+01 2.01558135e+00 -2.42023897e+01 11 2.93671490e+01 -7.18484332e+00 -1.10157007e+01 | 2.93671490e+01 -7.18484332e+00 -1.10157007e+01 12 1.33224437e+01 -1.63263580e+01 1.38656681e+01 | 1.33224437e+01 -1.63263580e+01 1.38656681e+01 13 1.25926698e+01 -4.11336663e+00 -5.89458372e+00 | 1.25926698e+01 -4.11336663e+00 -5.89458372e+00 14 -2.10461899e+00 4.87019020e+00 -3.96150666e+00 | -2.10461899e+00 4.87019020e+00 -3.96150666e+00 15 -2.08138854e+00 -1.49669466e+00 4.03256433e+00 | -2.08138854e+00 -1.49669466e+00 4.03256433e+00 16 -1.64725195e+02 -1.01341518e+02 -1.17007483e+02 | -1.64725195e+02 -1.01341518e+02 -1.17007483e+02 17 1.59077429e+02 8.41168677e+01 9.68554436e+01 | 1.59077429e+02 8.41168677e+01 9.68554436e+01 18 -2.06057793e+01 -1.01657459e+01 -1.59675055e+01 | -2.06057793e+01 -1.01657459e+01 -1.59675055e+01 19 1.98672086e+01 2.97500919e+01 8.05280922e-01 | 1.98672086e+01 2.97500919e+01 8.05280922e-01 20 2.40464536e+01 2.02840014e+01 -1.84210889e+01 | 2.40464536e+01 2.02840014e+01 -1.84210889e+01 21 -2.54610899e+00 -1.75888621e+01 9.02216147e+00 | -2.54610899e+00 -1.75888621e+01 9.02216147e+00 22 -1.45368508e+01 1.12196469e+01 2.27748485e+00 | -1.45368508e+01 1.12196469e+01 2.27748485e+00 23 5.59712355e-01 8.32707790e+00 1.01970978e+01 | 5.59712355e-01 8.32707790e+00 1.01970978e+01 24 1.02378399e+00 5.44352426e+00 -4.03105897e+00 | 1.02378399e+00 5.44352426e+00 -4.03105897e+00 25 1.24845924e+01 -4.76616369e+00 -7.01673830e+00 | 1.24845924e+01 -4.76616369e+00 -7.01673830e+00 26 -4.01167514e-01 -1.26210231e-01 -4.39270995e-01 | -4.01167514e-01 -1.26210231e-01 -4.39270995e-01 27 4.46545630e-01 -2.13037052e-01 6.98030179e-01 | 4.46545630e-01 -2.13037052e-01 6.98030179e-01 28 -4.02921296e+01 -1.56319446e+00 -2.71562241e+00 | -4.02921296e+01 -1.56319446e+00 -2.71562241e+00 29 3.32072395e+01 2.58763875e+01 2.10052643e+01 | 3.32072395e+01 2.58763875e+01 2.10052643e+01 30 8.51732234e+00 7.17672533e+00 -8.88635723e+00 | 8.51732234e+00 7.17672533e+00 -8.88635723e+00 31 -1.11688152e+01 1.45430187e+01 -2.39893673e+01 | -1.11688152e+01 1.45430187e+01 -2.39893673e+01 32 -3.26015250e+00 -1.14959236e+00 2.86744714e+00 | -3.26015250e+00 -1.14959236e+00 2.86744714e+00 33 1.23955035e+02 -4.24842288e+01 -9.36664232e+01 | 1.23955035e+02 -4.24842288e+01 -9.36664232e+01 34 1.17677613e+01 -3.62025289e+01 2.06158493e+01 | 1.17677613e+01 -3.62025289e+01 2.06158493e+01 35 -8.69792512e+01 -8.33145604e+01 5.71799566e+01 | -8.69792512e+01 -8.33145604e+01 5.71799566e+01 36 -3.00269588e+01 -1.76370650e+01 -1.46351276e+01 | -3.00269588e+01 -1.76370650e+01 -1.46351276e+01 37 3.49447556e+01 1.27987072e+01 1.80212674e+01 | 3.49447556e+01 1.27987072e+01 1.80212674e+01 38 -1.31723290e+02 4.48608859e+01 9.46473221e+01 | -1.31723290e+02 4.48608859e+01 9.46473221e+01 39 -1.37550228e+01 -1.56915803e+01 1.96877182e+01 | -1.37550228e+01 -1.56915803e+01 1.96877182e+01 40 3.67282440e+00 -1.42229285e+01 4.99089231e+00 | 3.67282440e+00 -1.42229285e+01 4.99089231e+00 41 4.38582827e+00 -3.23834818e+01 -1.50866378e+01 | 4.38582827e+00 -3.23834818e+01 -1.50866378e+01 42 -7.08624859e+00 4.79692167e+00 -8.17736532e-01 | -7.08624859e+00 4.79692167e+00 -8.17736532e-01 43 2.89112477e+00 4.82489064e+00 4.04176069e+00 | 2.89112477e+00 4.82489064e+00 4.04176069e+00 44 5.35819282e+00 -5.76909983e+00 2.76871836e+00 | 5.35819282e+00 -5.76909983e+00 2.76871836e+00 45 3.61737472e-01 6.86004206e-01 8.47012465e-01 | 3.61737472e-01 6.86004206e-01 8.47012465e-01 46 -1.30519700e+01 3.29198595e+01 2.26869902e+01 | -1.30519700e+01 3.29198595e+01 2.26869902e+01 47 5.01520241e-01 -1.32288512e+00 5.53037303e-01 | 5.01520241e-01 -1.32288512e+00 5.53037303e-01 48 -1.14817383e+01 -1.47567159e+00 -1.73708433e+00 | -1.14817383e+01 -1.47567159e+00 -1.73708433e+00 49 -3.20621559e+00 1.25568247e+01 -4.79590072e+00 | -3.20621559e+00 1.25568247e+01 -4.79590072e+00 50 -7.15598842e+00 8.34992747e+00 1.65687978e+01 | -7.15598842e+00 8.34992747e+00 1.65687978e+01 51 4.94317596e-01 3.36442168e-01 1.40925811e+00 | 4.94317596e-01 3.36442168e-01 1.40925811e+00 52 2.03110591e+01 9.07276070e+00 -3.46055149e+00 | 2.03110591e+01 9.07276070e+00 -3.46055149e+00 53 2.70484733e-01 9.56181240e-01 9.68351472e-01 | 2.70484733e-01 9.56181240e-01 9.68351472e-01 54 -4.79501768e+01 -7.83385380e+01 -5.41957555e+01 | -4.79501768e+01 -7.83385380e+01 -5.41957555e+01 55 4.51425506e+01 8.15525766e+01 5.72656896e+01 | 4.51425506e+01 8.15525766e+01 5.72656896e+01 56 8.43032930e+01 6.25203134e+01 -6.43734896e+01 | 8.43032930e+01 6.25203134e+01 -6.43734896e+01 57 1.28522029e+01 2.34587269e+01 1.86558370e+00 | 1.28522029e+01 2.34587269e+01 1.86558370e+00 58 1.28306015e+01 -1.06888942e+01 2.41430156e+01 | 1.28306015e+01 -1.06888942e+01 2.41430156e+01 59 5.77140530e-01 4.71821109e-01 3.08580767e-01 | 5.77140530e-01 4.71821109e-01 3.08580767e-01 60 7.07204992e+00 -4.87837609e+00 5.88236064e+00 | 7.07204992e+00 -4.87837609e+00 5.88236064e+00 61 -4.67386909e-03 1.43185385e-01 7.28058587e-02 | -4.67386909e-03 1.43185385e-01 7.28058587e-02 62 -6.81835271e+00 -3.34870508e+00 -1.46953601e+00 | -6.81835271e+00 -3.34870508e+00 -1.46953601e+00 63 4.68570032e+00 7.56978116e+00 6.71676799e+00 | 4.68570032e+00 7.56978116e+00 6.71676799e+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.