!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = [3, 47, 31, 0, 28, 33, 39, 48, 61, 12, 16, 30, 9, 27, 24, 59, 10, 44, 45, 38, 41, 51, 37, 35, 14, 62, 32, 13, 4, 40, 11, 2, 26, 5, 46, 23, 42, 22, 19, 6, 29, 20, 36, 57, 17, 18, 34, 1, 7, 56, 54, 21, 55, 58, 50, 52, 49, 43, 53, 15, 63, 8, 25, 60] 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)) = 489.59797867586707 V(r_1,...,r_N) = 489.5979786758641 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 = [46, 51, 61, 47, 28, 20, 26, 59, 43, 42, 24, 12, 11, 19, 39, 30, 21, 40, 32, 13, 5, 16, 36, 44, 10, 57, 6, 50, 4, 58, 15, 49, 18, 45, 62, 48, 22, 38, 37, 14, 17, 54, 9, 8, 23, 33, 0, 3, 35, 31, 27, 1, 53, 52, 41, 63, 60, 25, 29, 7, 56, 2, 34, 55] 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)) = 634.3633698436292 V(r_1,...,r_N) = 634.3633698436322 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 -5.88174532e+00 -2.69926744e+00 -4.40179914e+00 | -5.88174532e+00 -2.69926744e+00 -4.40179914e+00 1 -1.60311281e+01 1.09984929e+01 -1.08217432e+01 | -1.60311281e+01 1.09984929e+01 -1.08217432e+01 2 -7.64263694e-01 1.12021031e+00 -9.44924317e+00 | -7.64263694e-01 1.12021031e+00 -9.44924317e+00 3 3.93908853e+00 3.88624542e+00 -1.08899876e+01 | 3.93908853e+00 3.88624542e+00 -1.08899876e+01 4 -7.82726151e+00 -4.38532198e+01 -7.23110010e+00 | -7.82726151e+00 -4.38532198e+01 -7.23110010e+00 5 -5.69766979e+01 -1.72864995e+01 -2.46651610e+01 | -5.69766979e+01 -1.72864995e+01 -2.46651610e+01 6 -9.76844502e+00 -4.71176680e-02 -4.28444150e+00 | -9.76844502e+00 -4.71176680e-02 -4.28444150e+00 7 -4.77420991e+01 4.27538102e+01 -2.28069704e+01 | -4.77420991e+01 4.27538102e+01 -2.28069704e+01 8 1.38957658e+00 -3.40631837e+00 -1.33351136e+00 | 1.38957658e+00 -3.40631837e+00 -1.33351136e+00 9 -3.09829121e+01 -1.31336922e+01 1.79764956e+01 | -3.09829121e+01 -1.31336922e+01 1.79764956e+01 10 2.23501007e+01 -5.89669340e+00 -4.56737664e+01 | 2.23501007e+01 -5.89669340e+00 -4.56737664e+01 11 1.78699931e+01 1.43749375e+01 8.47446284e+00 | 1.78699931e+01 1.43749375e+01 8.47446284e+00 12 -1.70788610e+01 -2.03188195e+01 -1.44222589e+01 | -1.70788610e+01 -2.03188195e+01 -1.44222589e+01 13 2.74196681e+01 4.92783832e+00 1.43447692e+01 | 2.74196681e+01 4.92783832e+00 1.43447692e+01 14 4.95737587e+01 2.12114684e+01 -5.22034965e+01 | 4.95737587e+01 2.12114684e+01 -5.22034965e+01 15 2.32524946e+01 2.15005899e+01 1.13481493e+01 | 2.32524946e+01 2.15005899e+01 1.13481493e+01 16 -2.15421845e+01 -1.79739357e+01 -2.76306532e+01 | -2.15421845e+01 -1.79739357e+01 -2.76306532e+01 17 -1.08934244e+01 -6.20044856e-01 2.48940552e+01 | -1.08934244e+01 -6.20044856e-01 2.48940552e+01 18 1.81699425e+01 1.89268413e+01 -2.73937901e+01 | 1.81699425e+01 1.89268413e+01 -2.73937901e+01 19 5.35143028e+00 1.32901639e+01 3.28495022e+00 | 5.35143028e+00 1.32901639e+01 3.28495022e+00 20 6.24453955e+00 -2.79220577e-02 1.31883867e+01 | 6.24453955e+00 -2.79220577e-02 1.31883867e+01 21 -4.59278592e+01 1.39597652e+01 -1.72815706e+01 | -4.59278592e+01 1.39597652e+01 -1.72815706e+01 22 -1.66163289e+01 -7.23957407e+00 -1.07211006e+01 | -1.66163289e+01 -7.23957407e+00 -1.07211006e+01 23 -1.83282331e+01 2.71800640e+01 -2.49749610e+00 | -1.83282331e+01 2.71800640e+01 -2.49749610e+00 24 -4.47598043e-01 7.55035425e-01 -4.68586413e+00 | -4.47598043e-01 7.55035425e-01 -4.68586413e+00 25 -2.47944630e+01 5.85566186e+00 -3.36785979e+01 | -2.47944630e+01 5.85566186e+00 -3.36785979e+01 26 4.19255093e+00 8.32004134e+00 -1.24568580e+01 | 4.19255093e+00 8.32004134e+00 -1.24568580e+01 27 1.72890576e+00 1.14908491e+00 1.20565145e+00 | 1.72890576e+00 1.14908491e+00 1.20565145e+00 28 3.35869262e+01 -2.40424299e+01 3.12905691e+01 | 3.35869262e+01 -2.40424299e+01 3.12905691e+01 29 2.61824412e+01 -3.69253071e+00 -7.57768239e+00 | 2.61824412e+01 -3.69253071e+00 -7.57768239e+00 30 -3.60893121e+01 -1.88398996e+01 -4.79550611e+01 | -3.60893121e+01 -1.88398996e+01 -4.79550611e+01 31 1.89457819e+01 5.94711587e+01 3.84750964e+01 | 1.89457819e+01 5.94711587e+01 3.84750964e+01 32 -4.41211299e+01 -5.86104566e+01 -4.43830500e+01 | -4.41211299e+01 -5.86104566e+01 -4.43830500e+01 33 2.02268233e+01 3.32433327e+01 5.47263763e+01 | 2.02268233e+01 3.32433327e+01 5.47263763e+01 34 2.29537520e+01 -1.07537642e+01 3.96091825e+01 | 2.29537520e+01 -1.07537642e+01 3.96091825e+01 35 3.95961977e+00 2.18025803e+01 7.43089395e+00 | 3.95961977e+00 2.18025803e+01 7.43089395e+00 36 -5.40108867e+01 -3.17813507e+01 -9.44151723e+00 | -5.40108867e+01 -3.17813507e+01 -9.44151723e+00 37 4.35915892e+01 2.91550681e+00 3.21655303e+01 | 4.35915892e+01 2.91550681e+00 3.21655303e+01 38 -2.74994743e+01 -7.88567178e+00 -1.59023977e+01 | -2.74994743e+01 -7.88567178e+00 -1.59023977e+01 39 1.06668422e+01 -1.67866964e+00 3.69971531e+01 | 1.06668422e+01 -1.67866964e+00 3.69971531e+01 40 4.38268528e+01 -5.04801677e+01 5.24019796e+01 | 4.38268528e+01 -5.04801677e+01 5.24019796e+01 41 -1.31436035e+01 -1.15523460e+00 -1.67486598e-01 | -1.31436035e+01 -1.15523460e+00 -1.67486598e-01 42 -2.85441669e+00 -1.79492328e+01 -3.37897314e+01 | -2.85441669e+00 -1.79492328e+01 -3.37897314e+01 43 2.44676384e+01 2.45694570e+01 2.05897192e+01 | 2.44676384e+01 2.45694570e+01 2.05897192e+01 44 7.99537888e+00 -1.34535983e+01 1.01119292e+01 | 7.99537888e+00 -1.34535983e+01 1.01119292e+01 45 8.89042953e-01 3.72916578e-01 1.55706377e+00 | 8.89042953e-01 3.72916578e-01 1.55706377e+00 46 1.96576667e+01 1.44600355e+01 -7.85035682e-01 | 1.96576667e+01 1.44600355e+01 -7.85035682e-01 47 -2.70225738e+00 -8.50504613e+00 1.24292545e+01 | -2.70225738e+00 -8.50504613e+00 1.24292545e+01 48 -3.41930544e+01 -3.41650781e+01 -2.95035045e+01 | -3.41930544e+01 -3.41650781e+01 -2.95035045e+01 49 7.72612222e+01 -2.92288615e+01 -4.92852982e+01 | 7.72612222e+01 -2.92288615e+01 -4.92852982e+01 50 -2.27344021e+01 -3.19184202e+01 -1.07120561e+01 | -2.27344021e+01 -3.19184202e+01 -1.07120561e+01 51 3.75201746e+01 4.45505617e+01 2.67994277e+01 | 3.75201746e+01 4.45505617e+01 2.67994277e+01 52 3.27356258e+00 3.82999722e+00 -1.16295667e+01 | 3.27356258e+00 3.82999722e+00 -1.16295667e+01 53 -2.41627465e+01 -2.98127333e+01 2.98951583e+01 | -2.41627465e+01 -2.98127333e+01 2.98951583e+01 54 -5.83250878e+01 5.86198067e+01 7.49335085e+01 | -5.83250878e+01 5.86198067e+01 7.49335085e+01 55 3.17536466e+00 4.66415973e+00 5.98459108e+00 | 3.17536466e+00 4.66415973e+00 5.98459108e+00 56 2.87585138e+01 -3.80594467e+01 4.18521307e-01 | 2.87585138e+01 -3.80594467e+01 4.18521307e-01 57 -4.09189557e+01 -4.29965703e+01 6.89156712e+01 | -4.09189557e+01 -4.29965703e+01 6.89156712e+01 58 4.60402401e+01 5.79072319e+01 -3.76100519e+01 | 4.60402401e+01 5.79072319e+01 -3.76100519e+01 59 2.11552361e+00 2.97252737e+00 2.12371293e+00 | 2.11552361e+00 2.97252737e+00 2.12371293e+00 60 -9.48050903e+00 4.17832672e+00 4.01059292e+00 | -9.48050903e+00 4.17832672e+00 4.01059292e+00 61 7.28334608e+00 7.89053132e+00 6.82196501e+00 | 7.28334608e+00 7.89053132e+00 6.82196501e+00 62 1.98968573e+01 2.02759427e+01 -1.95779375e+01 | 1.98968573e+01 2.02759427e+01 -1.95779375e+01 63 1.80821313e+01 1.55779430e+01 1.04449695e+01 | 1.80821313e+01 1.55779430e+01 1.04449695e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [3, 56, 38, 0, 17, 27, 40, 51, 10, 48, 8, 32, 36, 21, 62, 37, 30, 4, 28, 55, 29, 13, 26, 34, 57, 41, 22, 5, 18, 20, 16, 46, 11, 61, 23, 63, 12, 15, 2, 44, 6, 25, 50, 52, 39, 60, 31, 58, 9, 54, 42, 7, 43, 59, 49, 19, 1, 24, 47, 53, 45, 33, 14, 35] 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)) = 58.72431674762902 V(r_1,...,r_N) = 58.72431674762879 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 -4.23624042e+00 -5.85435438e+00 -6.18013899e+00 | -4.23624042e+00 -5.85435438e+00 -6.18013899e+00 1 4.38651972e+00 6.19288993e+00 6.56701024e+00 | 4.38651972e+00 6.19288993e+00 6.56701024e+00 2 -3.28927061e+00 -1.06591518e+01 -5.51734669e+00 | -3.28927061e+00 -1.06591518e+01 -5.51734669e+00 3 2.88487617e+00 6.72220535e+00 5.16130797e+00 | 2.88487617e+00 6.72220535e+00 5.16130797e+00 4 -4.78580689e+00 -3.99560830e+00 -4.60138266e+00 | -4.78580689e+00 -3.99560830e+00 -4.60138266e+00 5 2.06890997e+00 1.22566179e+00 6.11948195e+00 | 2.06890997e+00 1.22566179e+00 6.11948195e+00 6 -1.34897173e+01 -5.74547635e+00 -3.07880557e+00 | -1.34897173e+01 -5.74547635e+00 -3.07880557e+00 7 8.69506619e+00 2.69895809e+00 5.81775675e+00 | 8.69506619e+00 2.69895809e+00 5.81775675e+00 8 -1.37174374e+00 -1.05663907e+00 -1.37025150e+00 | -1.37174374e+00 -1.05663907e+00 -1.37025150e+00 9 -5.52029180e+00 -5.58032977e+00 7.96904476e+00 | -5.52029180e+00 -5.58032977e+00 7.96904476e+00 10 8.69975500e+00 6.01775085e+00 -8.13329426e+00 | 8.69975500e+00 6.01775085e+00 -8.13329426e+00 11 9.20797975e+00 -6.29856827e+00 -3.86841991e+00 | 9.20797975e+00 -6.29856827e+00 -3.86841991e+00 12 -5.54147618e-01 -2.84433594e-01 -8.41319359e-01 | -5.54147618e-01 -2.84433594e-01 -8.41319359e-01 13 7.02638828e+00 -4.58431383e+00 3.01642163e+00 | 7.02638828e+00 -4.58431383e+00 3.01642163e+00 14 1.07967237e+00 3.39509539e+00 -1.70704807e-01 | 1.07967237e+00 3.39509539e+00 -1.70704807e-01 15 -2.69435375e+00 2.06908209e+00 2.74956959e+00 | -2.69435375e+00 2.06908209e+00 2.74956959e+00 16 -2.33813128e-01 -6.82039045e-02 -2.54881834e-01 | -2.33813128e-01 -6.82039045e-02 -2.54881834e-01 17 -4.18477308e+00 2.44873600e+00 -2.51556620e+00 | -4.18477308e+00 2.44873600e+00 -2.51556620e+00 18 1.21616314e+00 2.27848186e+00 -2.66865669e+00 | 1.21616314e+00 2.27848186e+00 -2.66865669e+00 19 -9.26353409e+00 1.78842079e+01 -1.60707830e+01 | -9.26353409e+00 1.78842079e+01 -1.60707830e+01 20 5.17921231e+00 7.19771980e-01 4.21167454e+00 | 5.17921231e+00 7.19771980e-01 4.21167454e+00 21 3.27336481e+00 -2.20806971e+00 -3.03084609e+00 | 3.27336481e+00 -2.20806971e+00 -3.03084609e+00 22 -3.81139978e+00 -3.78817783e+00 -2.31367688e+00 | -3.81139978e+00 -3.78817783e+00 -2.31367688e+00 23 3.99655444e+00 3.54959088e+00 2.33928309e+00 | 3.99655444e+00 3.54959088e+00 2.33928309e+00 24 2.11764227e+00 1.68719558e+00 -2.46722977e+00 | 2.11764227e+00 1.68719558e+00 -2.46722977e+00 25 -2.41470593e+00 -5.73031145e+00 7.83105421e+00 | -2.41470593e+00 -5.73031145e+00 7.83105421e+00 26 5.83387148e-01 4.31673477e+00 -9.16923356e+00 | 5.83387148e-01 4.31673477e+00 -9.16923356e+00 27 1.51627958e+00 2.42648099e+00 1.33278185e+00 | 1.51627958e+00 2.42648099e+00 1.33278185e+00 28 -9.53333202e+00 5.22340928e+00 -1.90808609e+00 | -9.53333202e+00 5.22340928e+00 -1.90808609e+00 29 2.13921719e+00 3.42200235e+00 2.23608496e+00 | 2.13921719e+00 3.42200235e+00 2.23608496e+00 30 1.05741579e+01 -1.54739926e+01 1.29461453e+01 | 1.05741579e+01 -1.54739926e+01 1.29461453e+01 31 -3.11977431e+00 1.97174680e+00 -4.48745973e+00 | -3.11977431e+00 1.97174680e+00 -4.48745973e+00 32 -1.27287857e+01 -1.28887037e+01 -1.11196446e+01 | -1.27287857e+01 -1.28887037e+01 -1.11196446e+01 33 8.93197585e+00 9.06279037e+00 8.18651656e+00 | 8.93197585e+00 9.06279037e+00 8.18651656e+00 34 2.71202909e+00 3.39165384e+00 -3.30450249e+00 | 2.71202909e+00 3.39165384e+00 -3.30450249e+00 35 2.58821083e+00 -5.47561795e+00 -7.82838212e+00 | 2.58821083e+00 -5.47561795e+00 -7.82838212e+00 36 1.48156483e+00 -2.39265653e+00 3.37574292e+00 | 1.48156483e+00 -2.39265653e+00 3.37574292e+00 37 -5.40706878e-01 -9.86099567e-02 1.51690410e+00 | -5.40706878e-01 -9.86099567e-02 1.51690410e+00 38 -1.65634286e+00 1.87658759e+00 2.56024451e+00 | -1.65634286e+00 1.87658759e+00 2.56024451e+00 39 -7.31841360e+00 -3.62281469e+00 7.49925249e+00 | -7.31841360e+00 -3.62281469e+00 7.49925249e+00 40 -9.61736055e+00 -6.30985682e+00 -7.42187673e+00 | -9.61736055e+00 -6.30985682e+00 -7.42187673e+00 41 8.70056890e+00 6.35205350e+00 5.73009361e+00 | 8.70056890e+00 6.35205350e+00 5.73009361e+00 42 -5.75658347e+00 -2.36377891e-01 -8.98210780e-01 | -5.75658347e+00 -2.36377891e-01 -8.98210780e-01 43 -6.36912707e-02 1.66295297e-01 -3.44422546e-01 | -6.36912707e-02 1.66295297e-01 -3.44422546e-01 44 -3.23389908e+00 -5.89960927e+00 -7.33263482e-01 | -3.23389908e+00 -5.89960927e+00 -7.33263482e-01 45 4.55893567e+00 5.01132249e+00 2.98908013e+00 | 4.55893567e+00 5.01132249e+00 2.98908013e+00 46 -4.07312617e-01 -2.00868704e-01 -3.03199118e+00 | -4.07312617e-01 -2.00868704e-01 -3.03199118e+00 47 1.63256425e+00 -1.32108416e-01 4.24509573e+00 | 1.63256425e+00 -1.32108416e-01 4.24509573e+00 48 -2.58583629e+00 -1.64148494e+00 -1.36585261e+00 | -2.58583629e+00 -1.64148494e+00 -1.36585261e+00 49 -5.31213272e-01 8.16113756e-01 3.57524420e+00 | -5.31213272e-01 8.16113756e-01 3.57524420e+00 50 -4.01891843e+00 6.08725337e-01 1.16419296e+00 | -4.01891843e+00 6.08725337e-01 1.16419296e+00 51 -4.00724833e+00 6.60400777e+00 -7.40769597e+00 | -4.00724833e+00 6.60400777e+00 -7.40769597e+00 52 3.37049945e+00 6.75741066e+00 2.20183440e+00 | 3.37049945e+00 6.75741066e+00 2.20183440e+00 53 1.90587853e-02 9.94660050e-01 3.56604149e-01 | 1.90587853e-02 9.94660050e-01 3.56604149e-01 54 -4.89512223e-01 -5.56103242e-01 -3.71943713e-01 | -4.89512223e-01 -5.56103242e-01 -3.71943713e-01 55 9.23244014e-01 -4.99649500e-02 1.68835901e-02 | 9.23244014e-01 -4.99649500e-02 1.68835901e-02 56 2.30672270e+00 -3.75442560e-01 -1.09999543e+00 | 2.30672270e+00 -3.75442560e-01 -1.09999543e+00 57 -7.50195247e+00 -7.27312363e+00 4.84741109e+00 | -7.50195247e+00 -7.27312363e+00 4.84741109e+00 58 1.09080179e+01 5.80095140e+00 -9.98456133e-01 | 1.09080179e+01 5.80095140e+00 -9.98456133e-01 59 8.32779094e-01 1.33437597e-01 1.05910917e+00 | 8.32779094e-01 1.33437597e-01 1.05910917e+00 60 -8.81199724e-03 6.92211506e-01 -2.34980248e+00 | -8.81199724e-03 6.92211506e-01 -2.34980248e+00 61 2.54447471e-01 2.43142933e-01 2.24869395e-01 | 2.54447471e-01 2.43142933e-01 2.24869395e-01 62 3.95634777e+00 -4.79148853e+00 8.41467126e+00 | 3.95634777e+00 -4.79148853e+00 8.41467126e+00 63 1.14738071e+00 5.11096734e-01 6.62756688e-01 | 1.14738071e+00 5.11096734e-01 6.62756688e-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 = [27, 21, 31, 33, 55, 7, 54, 5, 56, 20, 37, 17, 25, 38, 23, 36, 26, 11, 22, 44, 9, 1, 18, 14, 41, 12, 16, 0, 62, 30, 29, 2, 40, 3, 50, 46, 15, 10, 13, 63, 32, 24, 47, 58, 19, 51, 35, 42, 53, 49, 34, 45, 60, 48, 6, 4, 8, 59, 43, 57, 52, 61, 28, 39] 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)) = 314.4300882502227 V(r_1,...,r_N) = 314.43008825022133 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 -1.09481535e+01 -6.95022519e+00 3.11861102e+00 | -1.09481535e+01 -6.95022519e+00 3.11861102e+00 1 9.99069764e+00 5.73973126e+00 -4.83806652e+00 | 9.99069764e+00 5.73973126e+00 -4.83806652e+00 2 -2.38708687e-01 1.59456286e+00 -3.09168318e-01 | -2.38708687e-01 1.59456286e+00 -3.09168318e-01 3 -1.00698312e+01 -1.06072123e+01 3.66611021e+00 | -1.00698312e+01 -1.06072123e+01 3.66611021e+00 4 -9.51045886e-01 -1.89935331e+00 -3.42731195e-01 | -9.51045886e-01 -1.89935331e+00 -3.42731195e-01 5 1.47587040e+01 -3.00543464e+01 -9.63617230e+00 | 1.47587040e+01 -3.00543464e+01 -9.63617230e+00 6 -2.28697999e-02 3.39548537e-02 1.37188715e-01 | -2.28697999e-02 3.39548537e-02 1.37188715e-01 7 7.13221907e+00 -2.64549761e+01 -1.27331470e+01 | 7.13221907e+00 -2.64549761e+01 -1.27331470e+01 8 -1.45373791e+01 -1.01469285e+01 -9.78138257e+00 | -1.45373791e+01 -1.01469285e+01 -9.78138257e+00 9 -5.21396060e+01 7.11502058e+01 -1.63284462e+01 | -5.21396060e+01 7.11502058e+01 -1.63284462e+01 10 5.79431348e+00 9.77107655e+00 -1.28213892e+01 | 5.79431348e+00 9.77107655e+00 -1.28213892e+01 11 1.07808744e+01 -7.38361165e+00 -1.27550765e+01 | 1.07808744e+01 -7.38361165e+00 -1.27550765e+01 12 6.02485585e+01 -7.36081729e+01 3.58760710e+01 | 6.02485585e+01 -7.36081729e+01 3.58760710e+01 13 4.08175514e+00 -5.33796375e+00 -1.85804570e-01 | 4.08175514e+00 -5.33796375e+00 -1.85804570e-01 14 -2.95743403e+00 -8.77505601e+00 -4.40624861e+00 | -2.95743403e+00 -8.77505601e+00 -4.40624861e+00 15 -3.47208301e+01 -2.19795380e+01 1.37556519e+01 | -3.47208301e+01 -2.19795380e+01 1.37556519e+01 16 -5.96630355e+00 -7.80465026e+00 -5.67991664e+00 | -5.96630355e+00 -7.80465026e+00 -5.67991664e+00 17 8.04658357e+00 3.42771779e+00 -1.76790723e+00 | 8.04658357e+00 3.42771779e+00 -1.76790723e+00 18 2.86528810e+00 -6.61832882e+00 -1.03122001e+01 | 2.86528810e+00 -6.61832882e+00 -1.03122001e+01 19 -1.10613858e+00 7.86953062e+00 8.50843858e+00 | -1.10613858e+00 7.86953062e+00 8.50843858e+00 20 4.27573216e+00 -2.12993588e+00 1.56727115e+00 | 4.27573216e+00 -2.12993588e+00 1.56727115e+00 21 -7.75030400e+00 -1.38410310e+01 1.71980641e+00 | -7.75030400e+00 -1.38410310e+01 1.71980641e+00 22 -9.06633181e+00 3.20422143e+00 6.74834934e-01 | -9.06633181e+00 3.20422143e+00 6.74834934e-01 23 -3.73593515e+01 5.75209416e+01 -3.58220242e+01 | -3.73593515e+01 5.75209416e+01 -3.58220242e+01 24 7.66989507e+00 1.40376442e+01 -9.65653982e+00 | 7.66989507e+00 1.40376442e+01 -9.65653982e+00 25 -3.88861508e+01 -1.80386359e+01 3.64303178e+01 | -3.88861508e+01 -1.80386359e+01 3.64303178e+01 26 3.82323925e+01 2.22040698e+01 -4.72572557e+01 | 3.82323925e+01 2.22040698e+01 -4.72572557e+01 27 2.07124053e+00 2.32665356e+00 -1.07946024e+00 | 2.07124053e+00 2.32665356e+00 -1.07946024e+00 28 3.09321142e+01 3.62911693e+01 -5.31672206e+00 | 3.09321142e+01 3.62911693e+01 -5.31672206e+00 29 3.79947388e+01 -4.02901329e+01 -1.83460214e+01 | 3.79947388e+01 -4.02901329e+01 -1.83460214e+01 30 2.35335334e+00 1.95097838e+01 -4.51413681e+00 | 2.35335334e+00 1.95097838e+01 -4.51413681e+00 31 -7.68162358e-01 9.17063831e-01 1.24436892e+00 | -7.68162358e-01 9.17063831e-01 1.24436892e+00 32 2.49357107e-01 1.96623933e-01 -2.32194828e-02 | 2.49357107e-01 1.96623933e-01 -2.32194828e-02 33 -6.33369475e+00 5.99800272e+00 -9.97469206e+00 | -6.33369475e+00 5.99800272e+00 -9.97469206e+00 34 -1.21905178e+01 1.11594112e+01 1.05358824e+01 | -1.21905178e+01 1.11594112e+01 1.05358824e+01 35 -1.60507720e+01 -1.85219666e+01 1.70676077e+01 | -1.60507720e+01 -1.85219666e+01 1.70676077e+01 36 -8.03988356e+00 -2.05030108e+01 -7.66235897e+00 | -8.03988356e+00 -2.05030108e+01 -7.66235897e+00 37 1.27429561e+01 5.40080844e+00 1.87709524e+01 | 1.27429561e+01 5.40080844e+00 1.87709524e+01 38 -2.63567074e+01 -5.44829040e+01 -1.47000770e+01 | -2.63567074e+01 -5.44829040e+01 -1.47000770e+01 39 1.89118781e+01 5.40364043e+01 2.37107934e+01 | 1.89118781e+01 5.40364043e+01 2.37107934e+01 40 -6.26548114e+00 -2.29273298e+01 -2.13505515e+01 | -6.26548114e+00 -2.29273298e+01 -2.13505515e+01 41 5.95541992e+00 2.09438533e+01 1.82656585e+01 | 5.95541992e+00 2.09438533e+01 1.82656585e+01 42 -3.72147527e+00 -8.31148607e+00 -1.37228871e+00 | -3.72147527e+00 -8.31148607e+00 -1.37228871e+00 43 8.34150185e+00 -3.19980184e+00 5.55281973e+00 | 8.34150185e+00 -3.19980184e+00 5.55281973e+00 44 -1.45955610e+01 -2.92933347e+01 -1.89216523e+01 | -1.45955610e+01 -2.92933347e+01 -1.89216523e+01 45 1.70084343e+01 2.77386107e+01 2.01180605e+01 | 1.70084343e+01 2.77386107e+01 2.01180605e+01 46 -9.44526398e+00 -2.95238152e+01 -2.75349265e+01 | -9.44526398e+00 -2.95238152e+01 -2.75349265e+01 47 1.44972006e+01 3.54196890e+01 3.10003724e+01 | 1.44972006e+01 3.54196890e+01 3.10003724e+01 48 -2.98095228e+01 2.90136065e+01 8.00255719e+00 | -2.98095228e+01 2.90136065e+01 8.00255719e+00 49 -1.62297050e+01 -8.01897409e+00 1.30323298e+01 | -1.62297050e+01 -8.01897409e+00 1.30323298e+01 50 5.46257310e+01 -3.44005038e+01 1.53875450e+01 | 5.46257310e+01 -3.44005038e+01 1.53875450e+01 51 -7.74384493e+00 1.13783879e+01 -1.18174723e+01 | -7.74384493e+00 1.13783879e+01 -1.18174723e+01 52 1.11054422e+01 -9.07469047e+00 7.42225812e+00 | 1.11054422e+01 -9.07469047e+00 7.42225812e+00 53 -6.81817910e+00 -1.31849510e+01 8.05431422e+00 | -6.81817910e+00 -1.31849510e+01 8.05431422e+00 54 -5.38262120e+00 4.65251686e+00 3.08452160e+00 | -5.38262120e+00 4.65251686e+00 3.08452160e+00 55 2.43360240e-01 -1.75390702e-01 -6.61470403e-01 | 2.43360240e-01 -1.75390702e-01 -6.61470403e-01 56 8.29326805e+00 8.90801080e+00 -5.43425363e+00 | 8.29326805e+00 8.90801080e+00 -5.43425363e+00 57 1.20244856e+01 1.57460582e+01 1.96734794e+00 | 1.20244856e+01 1.57460582e+01 1.96734794e+00 58 -3.11922452e+01 3.83243427e+01 1.67895312e+01 | -3.11922452e+01 3.83243427e+01 1.67895312e+01 59 8.01961822e-01 6.22312491e+00 7.54826047e+00 | 8.01961822e-01 6.22312491e+00 7.54826047e+00 60 -2.68833677e+00 3.01755545e+00 1.48374115e-01 | -2.68833677e+00 3.01755545e+00 1.48374115e-01 61 1.26030798e-01 5.20802629e+00 3.45563034e+00 | 1.26030798e-01 5.20802629e+00 3.45563034e+00 62 -1.17250799e+01 -1.56842388e+01 -2.36179402e+01 | -1.17250799e+01 -1.56842388e+01 -2.36179402e+01 63 2.99220047e+01 2.02591366e+01 3.03472327e+01 | 2.99220047e+01 2.02591366e+01 3.03472327e+01 ------------------------------------------------------------------------------------------------------------------------- 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.