!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000 Supported species : Cd Se Te 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 = Se (Configuration in file "config-Se.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 15, 25, 0, 57, 53, 54, 41, 47, 19, 61, 62, 14, 48, 12, 1, 27, 21, 56, 9, 37, 17, 32, 43, 26, 2, 24, 16, 40, 50, 59, 34, 22, 60, 31, 36, 35, 20, 42, 46, 28, 7, 38, 23, 45, 44, 39, 8, 13, 55, 29, 52, 51, 5, 6, 49, 18, 4, 63, 30, 33, 10, 11, 58] 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)) = 246.271731987 V(r_1,...,r_N) = 246.271731987 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 -3.93233907e+00 -5.05548985e+00 -7.79302302e+00 | -3.93233907e+00 -5.05548985e+00 -7.79302302e+00 1 8.76964173e+00 -3.43910952e+00 -2.40947120e+01 | 8.76964173e+00 -3.43910952e+00 -2.40947120e+01 2 -6.70558798e-01 1.62541336e-01 -2.94076195e+00 | -6.70558798e-01 1.62541336e-01 -2.94076195e+00 3 -1.19235028e+01 -1.12478152e+01 -3.55020291e-01 | -1.19235028e+01 -1.12478152e+01 -3.55020291e-01 4 9.71795271e+00 -1.25206698e+01 2.61131665e+00 | 9.71795271e+00 -1.25206698e+01 2.61131665e+00 5 -9.11544754e+00 -6.48646718e+00 3.55920607e+00 | -9.11544754e+00 -6.48646718e+00 3.55920607e+00 6 -1.53634591e+01 1.91033275e+01 2.21532390e+01 | -1.53634591e+01 1.91033275e+01 2.21532390e+01 7 2.93245909e+00 -2.15577105e+00 -9.72041879e+00 | 2.93245909e+00 -2.15577105e+00 -9.72041879e+00 8 -1.12408999e+01 -6.46487102e+00 -9.67074182e+00 | -1.12408999e+01 -6.46487102e+00 -9.67074182e+00 9 3.41606649e-01 6.84473467e+00 5.48563090e-01 | 3.41606649e-01 6.84473467e+00 5.48563090e-01 10 -2.61982255e+00 -6.15041759e-01 -9.83284260e+00 | -2.61982255e+00 -6.15041759e-01 -9.83284260e+00 11 9.76948703e+00 -3.08289692e-01 2.72071169e+00 | 9.76948703e+00 -3.08289692e-01 2.72071169e+00 12 5.89204520e+00 -1.00053533e+01 4.88092161e+00 | 5.89204520e+00 -1.00053533e+01 4.88092161e+00 13 5.29264929e+00 8.56285775e-03 1.80684427e+00 | 5.29264929e+00 8.56285775e-03 1.80684427e+00 14 -4.02300706e+01 -3.35755297e+01 -4.63937945e+01 | -4.02300706e+01 -3.35755297e+01 -4.63937945e+01 15 4.26383522e+01 4.10586242e+01 3.62337188e+01 | 4.26383522e+01 4.10586242e+01 3.62337188e+01 16 -2.29321285e+00 -2.86825476e+00 -2.95899658e+00 | -2.29321285e+00 -2.86825476e+00 -2.95899658e+00 17 -4.69910300e+00 3.46297518e+00 -6.91014398e+00 | -4.69910300e+00 3.46297518e+00 -6.91014398e+00 18 9.25250746e-01 1.74174365e+00 -2.39273425e+00 | 9.25250746e-01 1.74174365e+00 -2.39273425e+00 19 -4.13681578e+00 7.56579659e+00 -5.72402118e+00 | -4.13681578e+00 7.56579659e+00 -5.72402118e+00 20 -1.24391340e+01 -3.01645962e+00 2.50040311e+00 | -1.24391340e+01 -3.01645962e+00 2.50040311e+00 21 -4.58033505e+01 7.82273038e+01 -2.40153042e+01 | -4.58033505e+01 7.82273038e+01 -2.40153042e+01 22 -7.95071761e+00 -3.03111434e+00 -3.16882238e+00 | -7.95071761e+00 -3.03111434e+00 -3.16882238e+00 23 -1.54805122e+00 1.19419033e+01 1.49785306e+00 | -1.54805122e+00 1.19419033e+01 1.49785306e+00 24 1.23768580e+01 1.03398729e+01 -1.75458181e+01 | 1.23768580e+01 1.03398729e+01 -1.75458181e+01 25 -6.50503273e+00 -8.69512394e+00 -7.25767311e+00 | -6.50503273e+00 -8.69512394e+00 -7.25767311e+00 26 -6.07747942e+00 -1.59164117e+01 -4.54833639e+01 | -6.07747942e+00 -1.59164117e+01 -4.54833639e+01 27 2.03253445e+01 2.63202402e+01 3.82475705e+01 | 2.03253445e+01 2.63202402e+01 3.82475705e+01 28 -2.51878576e+01 -1.29492587e+01 -2.03782356e+01 | -2.51878576e+01 -1.29492587e+01 -2.03782356e+01 29 3.17040046e+01 1.34689259e+01 2.35156438e+01 | 3.17040046e+01 1.34689259e+01 2.35156438e+01 30 4.46167202e+00 9.96386621e+00 -1.55851433e+01 | 4.46167202e+00 9.96386621e+00 -1.55851433e+01 31 6.98289477e+00 1.76946651e+01 1.16407024e+01 | 6.98289477e+00 1.76946651e+01 1.16407024e+01 32 -6.88390862e+00 -4.55548129e+00 1.03105352e+00 | -6.88390862e+00 -4.55548129e+00 1.03105352e+00 33 -1.95896610e+01 1.10015550e+01 -3.76078330e+01 | -1.95896610e+01 1.10015550e+01 -3.76078330e+01 34 6.63198408e+00 1.33539628e+01 -9.32714694e+00 | 6.63198408e+00 1.33539628e+01 -9.32714694e+00 35 1.74501231e+00 -4.37951430e+00 3.61209692e+00 | 1.74501231e+00 -4.37951430e+00 3.61209692e+00 36 2.22901157e+01 -3.41039990e+01 4.46411522e+01 | 2.22901157e+01 -3.41039990e+01 4.46411522e+01 37 -1.66510909e+01 -4.23797507e+00 1.29825059e+01 | -1.66510909e+01 -4.23797507e+00 1.29825059e+01 38 -8.11081661e+00 3.45722628e+00 5.68809193e+00 | -8.11081661e+00 3.45722628e+00 5.68809193e+00 39 -1.20095605e+00 2.83828963e+00 3.12770920e+00 | -1.20095605e+00 2.83828963e+00 3.12770920e+00 40 -6.43245181e+00 -5.40970433e+00 -8.84573167e+00 | -6.43245181e+00 -5.40970433e+00 -8.84573167e+00 41 1.29093512e+01 -6.24333444e+00 -1.60748705e+01 | 1.29093512e+01 -6.24333444e+00 -1.60748705e+01 42 1.36275467e+01 -9.72003365e+00 1.54116855e+01 | 1.36275467e+01 -9.72003365e+00 1.54116855e+01 43 1.97138643e+01 -1.36128888e+01 -1.73174964e+01 | 1.97138643e+01 -1.36128888e+01 -1.73174964e+01 44 2.60000446e+00 -1.36892250e+01 7.39557799e+00 | 2.60000446e+00 -1.36892250e+01 7.39557799e+00 45 5.99365629e+00 3.92919938e+00 2.01617127e+00 | 5.99365629e+00 3.92919938e+00 2.01617127e+00 46 -1.95380651e+00 1.38315209e+01 2.22145460e+00 | -1.95380651e+00 1.38315209e+01 2.22145460e+00 47 3.27126092e+00 2.80495316e+00 1.24466325e+01 | 3.27126092e+00 2.80495316e+00 1.24466325e+01 48 -1.70275514e+01 -2.46466395e+00 2.82880947e+00 | -1.70275514e+01 -2.46466395e+00 2.82880947e+00 49 -1.00561882e+01 3.12519156e+01 -1.50768741e+01 | -1.00561882e+01 3.12519156e+01 -1.50768741e+01 50 1.71587679e-01 -7.16084525e-01 1.81534000e+00 | 1.71587679e-01 -7.16084525e-01 1.81534000e+00 51 -4.82159504e+00 6.29607612e+00 -4.75981845e+00 | -4.82159504e+00 6.29607612e+00 -4.75981845e+00 52 1.99941123e+01 -2.73311888e+01 1.94070676e+01 | 1.99941123e+01 -2.73311888e+01 1.94070676e+01 53 -6.17733230e-01 -8.43711388e-01 3.06599689e+00 | -6.17733230e-01 -8.43711388e-01 3.06599689e+00 54 -1.34618710e+01 -1.98603916e+01 -1.32876344e+01 | -1.34618710e+01 -1.98603916e+01 -1.32876344e+01 55 1.03588559e+01 2.44093018e+01 1.80715437e+01 | 1.03588559e+01 2.44093018e+01 1.80715437e+01 56 4.19900957e+01 -9.45503191e+01 5.26723076e+01 | 4.19900957e+01 -9.45503191e+01 5.26723076e+01 57 -9.97275813e+00 5.18177261e+00 -1.01862074e+01 | -9.97275813e+00 5.18177261e+00 -1.01862074e+01 58 1.55925530e+00 2.43449457e+00 -3.85998149e+00 | 1.55925530e+00 2.43449457e+00 -3.85998149e+00 59 3.54895648e+00 2.37244244e+00 3.91072923e+00 | 3.54895648e+00 2.37244244e+00 3.91072923e+00 60 -1.43083141e+01 -6.09689061e+00 1.06481159e+01 | -1.43083141e+01 -6.09689061e+00 1.06481159e+01 61 1.16285024e+01 8.86464803e+00 1.06062709e+01 | 1.16285024e+01 8.86464803e+00 1.06062709e+01 62 -7.84276249e+00 -1.00232888e+01 1.65826220e+00 | -7.84276249e+00 -1.00232888e+01 1.65826220e+00 63 1.05039398e+01 1.62572839e+01 1.13898968e+01 | 1.05039398e+01 1.62572839e+01 1.13898968e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [61, 29, 30, 27, 19, 6, 5, 39, 18, 37, 63, 62, 26, 32, 20, 46, 25, 24, 8, 4, 14, 58, 47, 57, 17, 16, 12, 3, 36, 1, 2, 35, 13, 50, 53, 31, 28, 9, 41, 7, 51, 38, 52, 49, 48, 55, 15, 22, 44, 43, 33, 40, 42, 34, 60, 45, 59, 23, 21, 56, 54, 0, 11, 10] 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)) = 538.955336527 V(r_1,...,r_N) = 538.955336527 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 -2.74047798e+01 -1.24677767e+01 -1.74663200e+01 | -2.74047798e+01 -1.24677767e+01 -1.74663200e+01 1 2.64988603e+01 2.97903392e+00 -1.04603465e+01 | 2.64988603e+01 2.97903392e+00 -1.04603465e+01 2 -1.33251101e+01 -1.56355501e+01 -1.90714408e+01 | -1.33251101e+01 -1.56355501e+01 -1.90714408e+01 3 1.05539181e+01 -4.25912780e-02 1.94396172e+01 | 1.05539181e+01 -4.25912780e-02 1.94396172e+01 4 5.79181002e+00 -1.53598676e+01 1.03410568e+01 | 5.79181002e+00 -1.53598676e+01 1.03410568e+01 5 1.32925614e+01 -1.86503619e+01 -2.65631853e+01 | 1.32925614e+01 -1.86503619e+01 -2.65631853e+01 6 -1.60161934e+01 1.44536529e+01 1.35105385e+01 | -1.60161934e+01 1.44536529e+01 1.35105385e+01 7 -1.09741690e+00 -4.40121498e-02 -8.34700755e+00 | -1.09741690e+00 -4.40121498e-02 -8.34700755e+00 8 6.48412569e-01 -3.68803920e+00 -3.93036212e+00 | 6.48412569e-01 -3.68803920e+00 -3.93036212e+00 9 1.86051459e+01 -1.37937183e+01 1.29733314e+01 | 1.86051459e+01 -1.37937183e+01 1.29733314e+01 10 1.32439578e+01 9.45035973e+00 -3.83856784e+01 | 1.32439578e+01 9.45035973e+00 -3.83856784e+01 11 7.62319127e+00 -8.28139444e-01 -4.09758025e+00 | 7.62319127e+00 -8.28139444e-01 -4.09758025e+00 12 -1.72476198e-01 -8.29349946e+00 1.33279471e+00 | -1.72476198e-01 -8.29349946e+00 1.33279471e+00 13 4.22361316e+00 9.83498388e-01 1.13685478e+00 | 4.22361316e+00 9.83498388e-01 1.13685478e+00 14 -2.59355267e+01 7.59114732e+00 1.39128138e+01 | -2.59355267e+01 7.59114732e+00 1.39128138e+01 15 -5.23995022e+01 -7.19264674e+01 9.53570732e+01 | -5.23995022e+01 -7.19264674e+01 9.53570732e+01 16 -2.79545114e+01 -2.75850496e+01 -2.83340262e+01 | -2.79545114e+01 -2.75850496e+01 -2.83340262e+01 17 -4.42579949e+01 4.67022606e+01 -2.81045465e+01 | -4.42579949e+01 4.67022606e+01 -2.81045465e+01 18 6.40603700e+00 7.67865290e+00 -9.37328699e+00 | 6.40603700e+00 7.67865290e+00 -9.37328699e+00 19 -3.54819186e+00 2.25076160e+00 -6.72736049e+00 | -3.54819186e+00 2.25076160e+00 -6.72736049e+00 20 7.41353597e+01 -4.77446690e+01 5.10614092e+01 | 7.41353597e+01 -4.77446690e+01 5.10614092e+01 21 -7.47257582e+00 -6.77928583e+00 -2.09440559e+01 | -7.47257582e+00 -6.77928583e+00 -2.09440559e+01 22 -2.31811648e+01 2.41926363e+01 8.92215239e+00 | -2.31811648e+01 2.41926363e+01 8.92215239e+00 23 -1.93359488e+01 2.21837694e+01 -2.02925431e+01 | -1.93359488e+01 2.21837694e+01 -2.02925431e+01 24 3.90680749e+00 7.95919196e+00 -1.71814878e+01 | 3.90680749e+00 7.95919196e+00 -1.71814878e+01 25 -3.46682364e+00 3.43684027e+00 -5.78106478e+00 | -3.46682364e+00 3.43684027e+00 -5.78106478e+00 26 -6.43952407e+01 -6.57496382e+01 -6.52679160e+01 | -6.43952407e+01 -6.57496382e+01 -6.52679160e+01 27 6.97255458e+01 7.02101801e+01 6.16393151e+01 | 6.97255458e+01 7.02101801e+01 6.16393151e+01 28 5.05220719e+01 6.55117676e+01 -9.50748736e+01 | 5.05220719e+01 6.55117676e+01 -9.50748736e+01 29 1.57998529e+01 -3.40949636e+00 -6.42324910e+00 | 1.57998529e+01 -3.40949636e+00 -6.42324910e+00 30 -2.62149352e+01 -7.85096563e+01 -3.93237368e+01 | -2.62149352e+01 -7.85096563e+01 -3.93237368e+01 31 3.01081717e+01 9.66777219e+01 3.18453399e+01 | 3.01081717e+01 9.66777219e+01 3.18453399e+01 32 -1.67920809e+01 -1.34321740e+01 -1.37835289e+01 | -1.67920809e+01 -1.34321740e+01 -1.37835289e+01 33 -2.04450207e+00 2.46260321e+01 -5.18292283e+00 | -2.04450207e+00 2.46260321e+01 -5.18292283e+00 34 -1.53263958e+01 1.82469261e+01 1.92853765e+01 | -1.53263958e+01 1.82469261e+01 1.92853765e+01 35 2.79488278e+00 -3.83482092e-01 1.51655604e+01 | 2.79488278e+00 -3.83482092e-01 1.51655604e+01 36 1.68726432e+01 -3.00575951e+01 1.56683275e+01 | 1.68726432e+01 -3.00575951e+01 1.56683275e+01 37 -4.01201478e+01 -3.06993310e+01 3.53889593e+01 | -4.01201478e+01 -3.06993310e+01 3.53889593e+01 38 -1.22133123e+01 5.03311670e+00 8.74795336e+00 | -1.22133123e+01 5.03311670e+00 8.74795336e+00 39 -2.20985416e+01 -3.92771146e+01 2.22398271e+01 | -2.20985416e+01 -3.92771146e+01 2.22398271e+01 40 -2.06230406e+01 -1.99742568e+01 -2.29929982e+01 | -2.06230406e+01 -1.99742568e+01 -2.29929982e+01 41 3.10927550e+01 5.02303512e-01 1.72575557e+00 | 3.10927550e+01 5.02303512e-01 1.72575557e+00 42 -2.94849269e+01 -1.73549179e+01 -2.69929696e+01 | -2.94849269e+01 -1.73549179e+01 -2.69929696e+01 43 5.32818753e+01 3.13146760e+00 5.85714045e+00 | 5.32818753e+01 3.13146760e+00 5.85714045e+00 44 -8.14668495e-01 -2.29202859e+01 5.43669381e+00 | -8.14668495e-01 -2.29202859e+01 5.43669381e+00 45 1.27614011e+01 1.12279510e+01 7.96390906e+00 | 1.27614011e+01 1.12279510e+01 7.96390906e+00 46 2.74688427e+01 3.84890035e+01 -1.38336688e+01 | 2.74688427e+01 3.84890035e+01 -1.38336688e+01 47 -4.22723926e+00 3.09565673e+00 1.14197030e+01 | -4.22723926e+00 3.09565673e+00 1.14197030e+01 48 -1.69037953e+01 2.21657620e+00 2.92505215e+00 | -1.69037953e+01 2.21657620e+00 2.92505215e+00 49 -1.08503283e+00 -2.48327804e+01 -6.91562554e+00 | -1.08503283e+00 -2.48327804e+01 -6.91562554e+00 50 4.06598994e+00 7.50469995e+00 1.53220390e+01 | 4.06598994e+00 7.50469995e+00 1.53220390e+01 51 1.76874628e+01 2.10830252e+01 1.14340209e+01 | 1.76874628e+01 2.10830252e+01 1.14340209e+01 52 1.89464277e+01 2.46831121e+01 -1.13512157e+01 | 1.89464277e+01 2.46831121e+01 -1.13512157e+01 53 -6.64897596e+00 -1.03032468e+01 4.10631415e+01 | -6.64897596e+00 -1.03032468e+01 4.10631415e+01 54 -2.27895517e+01 1.31134944e+01 1.81130709e+01 | -2.27895517e+01 1.31134944e+01 1.81130709e+01 55 -1.13754074e-01 2.11744049e+00 1.50093321e+00 | -1.13754074e-01 2.11744049e+00 1.50093321e+00 56 1.10279481e+01 -1.75381930e+00 -4.81592042e-01 | 1.10279481e+01 -1.75381930e+00 -4.81592042e-01 57 -5.28195728e+00 -2.08082471e+01 1.27105745e+01 | -5.28195728e+00 -2.08082471e+01 1.27105745e+01 58 -4.68804871e+01 -2.53659932e+00 -4.56942860e+01 | -4.68804871e+01 -2.53659932e+00 -4.56942860e+01 59 5.98898892e+01 3.17866034e+01 4.83601250e+01 | 5.98898892e+01 3.17866034e+01 4.83601250e+01 60 -6.81072066e+00 1.20493083e+01 2.17247019e+01 | -6.81072066e+00 1.20493083e+01 2.17247019e+01 61 5.27760109e+00 -1.51851673e-01 2.88160641e+00 | 5.27760109e+00 -1.51851673e-01 2.88160641e+00 62 1.59092040e+01 1.81661093e+01 -2.99203587e+01 | 1.59092040e+01 1.81661093e+01 -2.99203587e+01 63 -1.72471693e+00 5.65921931e+00 1.89246613e+00 | -1.72471693e+00 5.65921931e+00 1.89246613e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Cd Se Te (Configuration in file "config-CdSeTe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [56, 29, 26, 63, 34, 8, 51, 9, 5, 7, 36, 16, 43, 27, 37, 50, 11, 40, 53, 21, 59, 19, 32, 52, 35, 41, 2, 13, 60, 1, 33, 54, 22, 30, 4, 24, 10, 14, 58, 61, 17, 25, 45, 12, 55, 42, 57, 48, 47, 49, 15, 6, 23, 18, 31, 44, 0, 46, 38, 20, 28, 39, 62, 3] 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)) = 297.802457545 V(r_1,...,r_N) = 297.802457545 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 2.97948182e-01 -1.77064857e-01 9.84839666e-02 | 2.97948182e-01 -1.77064857e-01 9.84839666e-02 1 1.69700509e+01 -1.08578496e+01 -1.60397824e+01 | 1.69700509e+01 -1.08578496e+01 -1.60397824e+01 2 -1.36260221e+01 -1.29405566e+01 -9.02834992e+00 | -1.36260221e+01 -1.29405566e+01 -9.02834992e+00 3 -2.92611473e+01 -6.81665814e+01 9.58228787e+01 | -2.92611473e+01 -6.81665814e+01 9.58228787e+01 4 3.23467747e-01 -7.21297623e+00 -2.63480270e+00 | 3.23467747e-01 -7.21297623e+00 -2.63480270e+00 5 -2.33751235e+00 6.96708973e+00 -5.03947424e+00 | -2.33751235e+00 6.96708973e+00 -5.03947424e+00 6 -2.53665211e+01 7.46004684e+00 7.63633962e+00 | -2.53665211e+01 7.46004684e+00 7.63633962e+00 7 -1.42997221e+01 2.21197247e+01 -3.41645294e+01 | -1.42997221e+01 2.21197247e+01 -3.41645294e+01 8 -6.60580630e+00 -8.17094321e+00 -6.95876788e+00 | -6.60580630e+00 -8.17094321e+00 -6.95876788e+00 9 -7.21910144e+01 3.86491078e+01 -7.20769242e+01 | -7.21910144e+01 3.86491078e+01 -7.20769242e+01 10 4.37177566e+00 4.30436665e+00 -1.05081226e+01 | 4.37177566e+00 4.30436665e+00 -1.05081226e+01 11 1.18711303e+01 -8.71756847e+00 -1.88287032e+01 | 1.18711303e+01 -8.71756847e+00 -1.88287032e+01 12 9.79758283e+01 -8.05673639e+01 5.15377476e+01 | 9.79758283e+01 -8.05673639e+01 5.15377476e+01 13 1.94266693e+01 -1.30576090e+00 1.09799177e+01 | 1.94266693e+01 -1.30576090e+00 1.09799177e+01 14 -3.18617311e+01 3.23079307e+01 1.81481629e+01 | -3.18617311e+01 3.23079307e+01 1.81481629e+01 15 -3.64072735e+01 -1.65368807e+01 5.33345276e+00 | -3.64072735e+01 -1.65368807e+01 5.33345276e+00 16 -3.31278052e+00 -5.82321838e+00 -1.75227894e+00 | -3.31278052e+00 -5.82321838e+00 -1.75227894e+00 17 9.43411100e-01 -3.79456304e+00 -5.72487364e+00 | 9.43411100e-01 -3.79456304e+00 -5.72487364e+00 18 5.55773298e+00 3.47816844e+00 -4.05809014e+00 | 5.55773298e+00 3.47816844e+00 -4.05809014e+00 19 -1.34968736e+01 2.46741895e+01 -2.14484492e+01 | -1.34968736e+01 2.46741895e+01 -2.14484492e+01 20 -1.00166770e+01 8.47662535e+00 4.89806504e+00 | -1.00166770e+01 8.47662535e+00 4.89806504e+00 21 -4.95119590e+01 -6.82414998e+01 4.37783263e+01 | -4.95119590e+01 -6.82414998e+01 4.37783263e+01 22 -4.95115133e+00 4.06244779e+00 9.71419566e+00 | -4.95115133e+00 4.06244779e+00 9.71419566e+00 23 4.39863116e-01 3.14727594e+00 1.72062014e+00 | 4.39863116e-01 3.14727594e+00 1.72062014e+00 24 4.82251272e+01 7.90296046e+01 -1.00488784e+02 | 4.82251272e+01 7.90296046e+01 -1.00488784e+02 25 -1.12504877e-01 2.68016485e+00 -8.80460255e+00 | -1.12504877e-01 2.68016485e+00 -8.80460255e+00 26 1.28099005e+00 6.82296490e-01 -9.65780810e-01 | 1.28099005e+00 6.82296490e-01 -9.65780810e-01 27 1.19222854e-01 2.12207587e-01 -1.62012774e-01 | 1.19222854e-01 2.12207587e-01 -1.62012774e-01 28 1.64971282e+01 -5.15163571e+00 -2.23854286e-01 | 1.64971282e+01 -5.15163571e+00 -2.23854286e-01 29 2.20974716e+01 1.25769610e+01 3.18477781e+00 | 2.20974716e+01 1.25769610e+01 3.18477781e+00 30 5.89221856e+01 4.32860543e+01 -2.80276905e+01 | 5.89221856e+01 4.32860543e+01 -2.80276905e+01 31 -5.61996859e+00 1.34434589e+01 -6.09770100e+00 | -5.61996859e+00 1.34434589e+01 -6.09770100e+00 32 -4.27751991e+00 -2.84506516e+00 -2.68125128e+00 | -4.27751991e+00 -2.84506516e+00 -2.68125128e+00 33 1.40680447e+00 -5.20295467e+00 -5.23752522e+00 | 1.40680447e+00 -5.20295467e+00 -5.23752522e+00 34 3.01991548e+01 -3.27227217e+01 2.54276990e+01 | 3.01991548e+01 -3.27227217e+01 2.54276990e+01 35 -8.54581829e+00 -7.54860032e+00 3.25876945e+00 | -8.54581829e+00 -7.54860032e+00 3.25876945e+00 36 -8.30158816e+00 -2.71483803e+01 -1.81233804e+01 | -8.30158816e+00 -2.71483803e+01 -1.81233804e+01 37 1.14034918e+01 2.20999778e+01 2.29695734e+01 | 1.14034918e+01 2.20999778e+01 2.29695734e+01 38 -3.40399193e+01 3.21191037e+00 -1.45136961e+01 | -3.40399193e+01 3.21191037e+00 -1.45136961e+01 39 2.74900284e+01 4.23651478e+00 2.31033978e+01 | 2.74900284e+01 4.23651478e+00 2.31033978e+01 40 2.88864841e+00 -8.24396433e+00 6.34087242e+00 | 2.88864841e+00 -8.24396433e+00 6.34087242e+00 41 -5.05397593e+00 9.18527625e+00 -2.03291996e+01 | -5.05397593e+00 9.18527625e+00 -2.03291996e+01 42 -3.14705598e+00 7.02044667e+00 6.14047084e+00 | -3.14705598e+00 7.02044667e+00 6.14047084e+00 43 1.18309692e+01 -1.52909504e+01 -1.02328043e+01 | 1.18309692e+01 -1.52909504e+01 -1.02328043e+01 44 1.04855323e+01 -2.33526972e+01 1.53755125e+01 | 1.04855323e+01 -2.33526972e+01 1.53755125e+01 45 1.09768678e+00 -8.69566788e-01 1.07563124e+00 | 1.09768678e+00 -8.69566788e-01 1.07563124e+00 46 -5.32775562e-01 -5.21421300e+00 -4.62612120e+00 | -5.32775562e-01 -5.21421300e+00 -4.62612120e+00 47 -2.41272983e+00 1.70938481e+01 1.98909843e+01 | -2.41272983e+00 1.70938481e+01 1.98909843e+01 48 -1.58879207e+01 1.04885827e+01 7.08246681e+00 | -1.58879207e+01 1.04885827e+01 7.08246681e+00 49 1.99912853e+00 -2.01431522e-01 -2.95758517e+01 | 1.99912853e+00 -2.01431522e-01 -2.95758517e+01 50 -9.15790518e+00 -3.62019102e+00 -3.07739827e+00 | -9.15790518e+00 -3.62019102e+00 -3.07739827e+00 51 3.56399168e+00 1.34387616e+01 1.05423852e+00 | 3.56399168e+00 1.34387616e+01 1.05423852e+00 52 1.58558962e+01 -1.59537262e+01 2.00510364e+01 | 1.58558962e+01 -1.59537262e+01 2.00510364e+01 53 2.31350067e+00 1.58657579e+00 3.87746806e+00 | 2.31350067e+00 1.58657579e+00 3.87746806e+00 54 -2.55448347e+01 1.60751635e+01 1.28900887e+01 | -2.55448347e+01 1.60751635e+01 1.28900887e+01 55 2.70101148e+00 4.57190824e+00 4.09667741e+00 | 2.70101148e+00 4.57190824e+00 4.09667741e+00 56 5.52370655e+00 7.47354265e+00 -8.43816277e+00 | 5.52370655e+00 7.47354265e+00 -8.43816277e+00 57 -1.08046276e+01 6.22091848e+00 -3.09876979e+00 | -1.08046276e+01 6.22091848e+00 -3.09876979e+00 58 -4.70104885e+00 7.53696456e-02 2.24105030e+00 | -4.70104885e+00 7.53696456e-02 2.24105030e+00 59 1.34700394e+01 1.35208520e+01 1.49531169e+01 | 1.34700394e+01 1.35208520e+01 1.49531169e+01 60 -9.16355332e-01 -3.94014403e+00 1.77423064e+01 | -9.16355332e-01 -3.94014403e+00 1.77423064e+01 61 3.48972273e+00 4.99192551e+00 2.25438351e+00 | 3.48972273e+00 4.99192551e+00 2.25438351e+00 62 -2.23779556e-01 -1.57829445e+00 8.81819433e+00 | -2.23779556e-01 -1.57829445e+00 8.81819433e+00 63 1.48720342e+00 2.54806825e+00 1.47082915e+00 | 1.48720342e+00 2.54806825e+00 1.47082915e+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.