!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = [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)) = 489.5979786758669 V(r_1,...,r_N) = 489.5979786758644 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 = [51, 55, 35, 44, 22, 57, 18, 62, 26, 13, 52, 30, 23, 9, 21, 49, 50, 59, 6, 58, 34, 14, 4, 12, 38, 48, 8, 39, 31, 54, 11, 28, 46, 56, 20, 2, 41, 53, 24, 27, 42, 36, 40, 60, 3, 47, 32, 45, 25, 15, 16, 0, 10, 37, 29, 1, 33, 5, 19, 17, 43, 63, 7, 61] 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)) = 233.83103570805258 V(r_1,...,r_N) = 233.83103570805054 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 -7.32042439e+00 -4.04916499e+00 -5.33251915e+00 | -7.32042439e+00 -4.04916499e+00 -5.33251915e+00 1 -6.47983692e+00 -3.31313814e+00 1.39963723e+01 | -6.47983692e+00 -3.31313814e+00 1.39963723e+01 2 8.69082506e+00 7.44295439e+00 -1.59542297e+01 | 8.69082506e+00 7.44295439e+00 -1.59542297e+01 3 1.37983627e+00 -2.72280414e+00 -1.66937585e+00 | 1.37983627e+00 -2.72280414e+00 -1.66937585e+00 4 -2.37855321e+01 -3.10688949e+01 -2.09087339e+01 | -2.37855321e+01 -3.10688949e+01 -2.09087339e+01 5 -1.99341746e+01 1.28431686e+01 -1.46071078e+01 | -1.99341746e+01 1.28431686e+01 -1.46071078e+01 6 -6.57810912e+00 -2.32244694e+00 -2.14758680e+00 | -6.57810912e+00 -2.32244694e+00 -2.14758680e+00 7 -1.57994198e+01 -1.49409745e+01 1.25923183e+01 | -1.57994198e+01 -1.49409745e+01 1.25923183e+01 8 2.51853275e-01 -1.98077788e+00 -1.42273933e+00 | 2.51853275e-01 -1.98077788e+00 -1.42273933e+00 9 -1.66983336e+01 -6.34985467e+00 1.12601525e+01 | -1.66983336e+01 -6.34985467e+00 1.12601525e+01 10 1.06904437e+01 -7.09415080e+00 -2.55169900e+01 | 1.06904437e+01 -7.09415080e+00 -2.55169900e+01 11 1.00509532e+01 1.33427312e+01 5.68890816e+00 | 1.00509532e+01 1.33427312e+01 5.68890816e+00 12 -2.11599602e+00 -5.58388352e+00 -2.96501343e+00 | -2.11599602e+00 -5.58388352e+00 -2.96501343e+00 13 6.80047044e+00 -1.44632313e+00 3.13173275e+00 | 6.80047044e+00 -1.44632313e+00 3.13173275e+00 14 5.63607121e+00 6.61066243e+00 -1.81922153e+01 | 5.63607121e+00 6.61066243e+00 -1.81922153e+01 15 8.33292318e+00 7.86893258e+00 6.85637320e+00 | 8.33292318e+00 7.86893258e+00 6.85637320e+00 16 -8.62898624e+00 -1.53666447e+01 -2.50530298e+01 | -8.62898624e+00 -1.53666447e+01 -2.50530298e+01 17 1.02729244e+00 1.06752488e+01 2.33816839e+01 | 1.02729244e+00 1.06752488e+01 2.33816839e+01 18 4.40334828e+00 3.76568049e+00 -5.03101424e+00 | 4.40334828e+00 3.76568049e+00 -5.03101424e+00 19 -4.60309387e+00 5.23189378e+00 -1.70443352e+00 | -4.60309387e+00 5.23189378e+00 -1.70443352e+00 20 1.06928049e+01 2.22042366e+01 -1.23475008e+01 | 1.06928049e+01 2.22042366e+01 -1.23475008e+01 21 -2.28927449e+01 7.79411110e+00 -5.33543452e+00 | -2.28927449e+01 7.79411110e+00 -5.33543452e+00 22 -6.22453991e+00 -2.21079102e+00 -6.34334918e+00 | -6.22453991e+00 -2.21079102e+00 -6.34334918e+00 23 -1.06061943e+01 1.41125375e+01 -2.44714115e+00 | -1.06061943e+01 1.41125375e+01 -2.44714115e+00 24 -2.28846548e+00 -4.94736636e-01 -1.02080781e+01 | -2.28846548e+00 -4.94736636e-01 -1.02080781e+01 25 -2.47579799e+00 3.76856280e+00 -1.04138810e+01 | -2.47579799e+00 3.76856280e+00 -1.04138810e+01 26 3.80152736e+00 5.22184775e+00 -5.20091896e+00 | 3.80152736e+00 5.22184775e+00 -5.20091896e+00 27 -4.31208066e-01 -4.54132393e-01 4.08214822e-01 | -4.31208066e-01 -4.54132393e-01 4.08214822e-01 28 1.27358820e+01 -9.99282158e+00 1.13880083e+01 | 1.27358820e+01 -9.99282158e+00 1.13880083e+01 29 6.89908229e+00 -8.15737142e-01 -3.74564098e+00 | 6.89908229e+00 -8.15737142e-01 -3.74564098e+00 30 -1.33975147e+01 -1.17002913e+01 -2.34289788e+01 | -1.33975147e+01 -1.17002913e+01 -2.34289788e+01 31 9.92688747e+00 3.14772125e+01 2.06826912e+01 | 9.92688747e+00 3.14772125e+01 2.06826912e+01 32 -3.95000909e+00 -4.06358803e+00 -4.61015579e+00 | -3.95000909e+00 -4.06358803e+00 -4.61015579e+00 33 -8.69518552e+00 -2.91584678e+00 2.11449858e+00 | -8.69518552e+00 -2.91584678e+00 2.11449858e+00 34 2.26203372e+00 -1.19115071e+01 -3.19220211e+00 | 2.26203372e+00 -1.19115071e+01 -3.19220211e+00 35 -2.31008291e-01 2.07120821e+01 -1.25104818e+01 | -2.31008291e-01 2.07120821e+01 -1.25104818e+01 36 -2.82451530e+00 -9.08644129e+00 8.34204428e-01 | -2.82451530e+00 -9.08644129e+00 8.34204428e-01 37 1.92526241e+00 -8.31543052e+00 1.24261182e+01 | 1.92526241e+00 -8.31543052e+00 1.24261182e+01 38 -7.02272682e+00 1.19786238e+00 3.03916472e+00 | -7.02272682e+00 1.19786238e+00 3.03916472e+00 39 -5.91578452e+00 -1.92618564e+00 1.11820776e+01 | -5.91578452e+00 -1.92618564e+00 1.11820776e+01 40 3.52963879e+01 -1.72911210e+01 4.28905544e+01 | 3.52963879e+01 -1.72911210e+01 4.28905544e+01 41 -2.08474137e+01 2.87509127e+01 -1.69711330e+01 | -2.08474137e+01 2.87509127e+01 -1.69711330e+01 42 -4.62251067e+00 -2.02109680e+01 -2.37203210e+01 | -4.62251067e+00 -2.02109680e+01 -2.37203210e+01 43 1.30244872e+01 2.32245600e+01 2.08615971e+01 | 1.30244872e+01 2.32245600e+01 2.08615971e+01 44 1.79731479e+01 -3.53324475e+01 2.09808362e+01 | 1.79731479e+01 -3.53324475e+01 2.09808362e+01 45 1.39836876e+00 2.17054163e+00 1.88625072e+00 | 1.39836876e+00 2.17054163e+00 1.88625072e+00 46 2.53859585e+01 -1.88030625e+00 1.52374939e-02 | 2.53859585e+01 -1.88030625e+00 1.52374939e-02 47 -1.80119611e+00 -6.28068196e+00 7.97444446e+00 | -1.80119611e+00 -6.28068196e+00 7.97444446e+00 48 -1.76337981e+01 -1.74001961e+01 -1.46645840e+01 | -1.76337981e+01 -1.74001961e+01 -1.46645840e+01 49 4.13718412e+01 -1.70347635e+01 -2.45770903e+01 | 4.13718412e+01 -1.70347635e+01 -2.45770903e+01 50 -1.08493571e+01 -1.73812164e+01 -4.75677924e+00 | -1.08493571e+01 -1.73812164e+01 -4.75677924e+00 51 2.01906677e+01 2.31220282e+01 1.48842691e+01 | 2.01906677e+01 2.31220282e+01 1.48842691e+01 52 -1.30758794e+01 5.53692468e+00 5.15747023e+00 | -1.30758794e+01 5.53692468e+00 5.15747023e+00 53 5.18257575e-01 2.42794335e+00 1.16634248e+01 | 5.18257575e-01 2.42794335e+00 1.16634248e+01 54 -2.82864507e+01 3.14449973e+01 4.16222781e+01 | -2.82864507e+01 3.14449973e+01 4.16222781e+01 55 3.34002155e-01 4.01198010e-01 5.40796688e-01 | 3.34002155e-01 4.01198010e-01 5.40796688e-01 56 1.50301728e+01 -2.03444646e+01 4.56917945e-01 | 1.50301728e+01 -2.03444646e+01 4.56917945e-01 57 -2.60168001e+01 -2.27168450e+01 3.07963374e+01 | -2.60168001e+01 -2.27168450e+01 3.07963374e+01 58 2.77786556e+01 2.76840742e+01 -2.66152690e+01 | 2.77786556e+01 2.76840742e+01 -2.66152690e+01 59 5.42865312e+00 4.77899783e+00 4.53792898e+00 | 5.42865312e+00 4.77899783e+00 4.53792898e+00 60 -2.47452787e+00 -5.91231270e+00 9.92627714e-01 | -2.47452787e+00 -5.91231270e+00 9.92627714e-01 61 7.96347220e+00 7.61360447e+00 5.56366609e+00 | 7.96347220e+00 7.61360447e+00 5.56366609e+00 62 -3.17697787e+00 1.43227977e-02 -5.07561180e+00 | -3.17697787e+00 1.43227977e-02 -5.07561180e+00 63 1.04829434e+01 1.04720607e+01 6.86238382e+00 | 1.04829434e+01 1.04720607e+01 6.86238382e+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 = [27, 22, 35, 46, 6, 43, 4, 28, 58, 33, 17, 57, 34, 26, 63, 25, 52, 10, 39, 24, 31, 53, 1, 62, 19, 15, 13, 0, 7, 38, 45, 20, 60, 9, 12, 2, 61, 42, 29, 18, 49, 50, 37, 5, 59, 30, 3, 55, 54, 40, 41, 56, 16, 21, 48, 47, 51, 11, 8, 44, 32, 36, 23, 14] 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)) = 821.5389625122259 V(r_1,...,r_N) = 821.5389625122232 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 -3.61056433e+01 -1.92535540e+01 -1.02331813e+01 | -3.61056433e+01 -1.92535540e+01 -1.02331813e+01 1 1.36009271e+01 7.14687428e+00 8.85176907e+00 | 1.36009271e+01 7.14687428e+00 8.85176907e+00 2 1.06000962e+01 2.15674564e+01 -2.21391565e+01 | 1.06000962e+01 2.15674564e+01 -2.21391565e+01 3 -9.76283183e+00 -9.17522656e-01 -2.42763856e+01 | -9.76283183e+00 -9.17522656e-01 -2.42763856e+01 4 3.61280455e+00 -2.17337182e+01 1.25594606e+01 | 3.61280455e+00 -2.17337182e+01 1.25594606e+01 5 8.14105203e+01 -1.02294965e+02 -1.47067353e+02 | 8.14105203e+01 -1.02294965e+02 -1.47067353e+02 6 -2.25673357e+01 -3.28939775e+01 -1.91490516e+01 | -2.25673357e+01 -3.28939775e+01 -1.91490516e+01 7 3.97635754e+01 -1.90439063e+01 -1.35951517e+01 | 3.97635754e+01 -1.90439063e+01 -1.35951517e+01 8 -2.30109018e+00 -2.35599714e+00 -2.41540769e+00 | -2.30109018e+00 -2.35599714e+00 -2.41540769e+00 9 -4.57024092e+01 -4.89726224e+01 1.80260998e+01 | -4.57024092e+01 -4.89726224e+01 1.80260998e+01 10 2.91426009e+01 7.80367291e+01 -5.84883993e+01 | 2.91426009e+01 7.80367291e+01 -5.84883993e+01 11 1.56542993e+01 6.06038995e-01 2.04155001e+00 | 1.56542993e+01 6.06038995e-01 2.04155001e+00 12 1.44882862e+01 -4.21635460e+01 2.01781461e+01 | 1.44882862e+01 -4.21635460e+01 2.01781461e+01 13 7.22495805e+00 -2.12886525e+00 3.90734676e+00 | 7.22495805e+00 -2.12886525e+00 3.90734676e+00 14 1.21277853e+01 -1.01015127e+01 -1.69311319e+01 | 1.21277853e+01 -1.01015127e+01 -1.69311319e+01 15 4.13303089e+01 -2.50032710e+01 -3.35923234e+01 | 4.13303089e+01 -2.50032710e+01 -3.35923234e+01 16 -1.20911100e+01 -6.06825510e+00 -2.56169005e+00 | -1.20911100e+01 -6.06825510e+00 -2.56169005e+00 17 -1.57739601e-01 -2.86244727e+01 -1.00794520e+01 | -1.57739601e-01 -2.86244727e+01 -1.00794520e+01 18 3.63847088e+00 2.27099743e+01 -6.78981338e+00 | 3.63847088e+00 2.27099743e+01 -6.78981338e+00 19 1.11088293e+01 1.47094715e+01 -6.13340342e-01 | 1.11088293e+01 1.47094715e+01 -6.13340342e-01 20 -4.24674673e+01 -5.33545424e+01 -3.76438700e+01 | -4.24674673e+01 -5.33545424e+01 -3.76438700e+01 21 1.87756951e+01 6.80722969e+01 3.66808866e+01 | 1.87756951e+01 6.80722969e+01 3.66808866e+01 22 -2.41740827e+01 -1.40043226e+01 -1.18324554e+01 | -2.41740827e+01 -1.40043226e+01 -1.18324554e+01 23 1.01854652e+01 2.43115647e+01 2.01695601e+01 | 1.01854652e+01 2.43115647e+01 2.01695601e+01 24 -8.14153047e-01 -2.25906613e+00 -5.60774386e+00 | -8.14153047e-01 -2.25906613e+00 -5.60774386e+00 25 2.24551489e+02 -1.14234739e+02 -1.59406836e+02 | 2.24551489e+02 -1.14234739e+02 -1.59406836e+02 26 -1.04864925e+01 1.00433576e+00 -3.71938131e+01 | -1.04864925e+01 1.00433576e+00 -3.71938131e+01 27 2.85433886e+01 1.30211806e+01 2.21260663e+01 | 2.85433886e+01 1.30211806e+01 2.21260663e+01 28 1.23303975e+00 -1.96868851e+01 -8.60191988e+00 | 1.23303975e+00 -1.96868851e+01 -8.60191988e+00 29 2.34569865e+01 5.73310128e+00 1.51384561e+01 | 2.34569865e+01 5.73310128e+00 1.51384561e+01 30 -2.35037974e+02 1.28887538e+02 1.42836350e+02 | -2.35037974e+02 1.28887538e+02 1.42836350e+02 31 1.36762437e+00 9.49052513e+00 4.12067948e+00 | 1.36762437e+00 9.49052513e+00 4.12067948e+00 32 -1.02691982e+01 -3.67390112e+01 -2.48196961e+01 | -1.02691982e+01 -3.67390112e+01 -2.48196961e+01 33 1.20226767e+00 2.66232245e+01 1.26334188e+01 | 1.20226767e+00 2.66232245e+01 1.26334188e+01 34 -1.04169842e+02 8.78936810e+01 1.57956882e+02 | -1.04169842e+02 8.78936810e+01 1.57956882e+02 35 -3.62216793e+01 -1.17274048e+01 2.62799805e+01 | -3.62216793e+01 -1.17274048e+01 2.62799805e+01 36 -3.25130660e+00 -1.42339914e+01 -2.76478903e+00 | -3.25130660e+00 -1.42339914e+01 -2.76478903e+00 37 -1.74373730e+00 -9.14582375e-01 2.01824239e+01 | -1.74373730e+00 -9.14582375e-01 2.01824239e+01 38 -4.01551323e+01 -3.01151810e+01 -2.66698297e+01 | -4.01551323e+01 -3.01151810e+01 -2.66698297e+01 39 4.96271192e+00 3.01234516e+01 4.75526009e+01 | 4.96271192e+00 3.01234516e+01 4.75526009e+01 40 2.43827307e+00 -1.83772783e+01 1.42091741e+00 | 2.43827307e+00 -1.83772783e+01 1.42091741e+00 41 1.25237853e+01 -1.09487550e+00 -8.04112914e+01 | 1.25237853e+01 -1.09487550e+00 -8.04112914e+01 42 9.47830581e+00 -3.17186460e+00 -6.42003510e+00 | 9.47830581e+00 -3.17186460e+00 -6.42003510e+00 43 2.71536908e+01 -1.97494779e+00 -9.31931424e+00 | 2.71536908e+01 -1.97494779e+00 -9.31931424e+00 44 2.30017960e+01 -6.89469988e+01 2.00580193e+01 | 2.30017960e+01 -6.89469988e+01 2.00580193e+01 45 2.20112598e+01 1.13816329e+01 1.82387768e+01 | 2.20112598e+01 1.13816329e+01 1.82387768e+01 46 -5.19975418e+01 2.27846323e+01 1.22418626e+01 | -5.19975418e+01 2.27846323e+01 1.22418626e+01 47 8.25336464e+00 3.38645218e+01 4.58735138e+01 | 8.25336464e+00 3.38645218e+01 4.58735138e+01 48 -3.98777712e+01 4.02921176e+01 5.06542403e+00 | -3.98777712e+01 4.02921176e+01 5.06542403e+00 49 2.25662078e+01 -2.86130286e+01 7.62364870e+00 | 2.25662078e+01 -2.86130286e+01 7.62364870e+00 50 -6.77590449e+00 -1.29989798e+01 -6.67350282e+00 | -6.77590449e+00 -1.29989798e+01 -6.67350282e+00 51 1.05687514e+01 3.94274669e+01 6.14154322e+00 | 1.05687514e+01 3.94274669e+01 6.14154322e+00 52 2.62771994e+01 5.95919059e+00 2.01938603e+00 | 2.62771994e+01 5.95919059e+00 2.01938603e+00 53 -7.95952103e+01 -9.10826491e+01 8.69184086e+01 | -7.95952103e+01 -9.10826491e+01 8.69184086e+01 54 -4.25625544e+01 2.76235899e+01 1.69571331e+01 | -4.25625544e+01 2.76235899e+01 1.69571331e+01 55 4.40213500e+00 8.82055057e+00 9.22963190e+00 | 4.40213500e+00 8.82055057e+00 9.22963190e+00 56 1.42510497e+01 4.80946142e+01 2.89087210e+01 | 1.42510497e+01 4.80946142e+01 2.89087210e+01 57 -1.54608149e+00 -3.35524878e+00 1.16462015e+01 | -1.54608149e+00 -3.35524878e+00 1.16462015e+01 58 2.04115194e+01 -2.36941006e+00 -3.56348666e+01 | 2.04115194e+01 -2.36941006e+00 -3.56348666e+01 59 5.49767798e+00 3.50432779e+00 1.50322002e+00 | 5.49767798e+00 3.50432779e+00 1.50322002e+00 60 -2.04552224e+01 3.53479284e+00 1.18827115e+01 | -2.04552224e+01 3.53479284e+00 1.18827115e+01 61 7.70238006e+00 5.85400916e+00 8.45990368e+00 | 7.70238006e+00 5.85400916e+00 8.45990368e+00 62 4.95588738e+01 8.91152407e+01 -5.83315739e+01 | 4.95588738e+01 8.91152407e+01 -5.83315739e+01 63 1.62111110e+01 1.06170620e+01 1.38326744e+01 | 1.62111110e+01 1.06170620e+01 1.38326744e+01 ------------------------------------------------------------------------------------------------------------------------- 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 = [25, 41, 24, 4, 3, 43, 61, 36, 48, 52, 39, 63, 56, 58, 29, 40, 28, 50, 46, 44, 57, 33, 42, 30, 2, 0, 49, 32, 16, 14, 23, 59, 27, 21, 37, 51, 7, 34, 53, 10, 15, 1, 22, 5, 19, 47, 18, 45, 8, 26, 17, 35, 9, 38, 55, 54, 12, 20, 13, 31, 60, 6, 62, 11] 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)) = 278.0601731467095 V(r_1,...,r_N) = 278.0601731467096 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 -1.09126934e+01 -1.11448547e+01 -3.87758469e+00 | -1.09126934e+01 -1.11448547e+01 -3.87758469e+00 1 -3.88844500e+01 -2.43701388e+01 3.87928264e+01 | -3.88844500e+01 -2.43701388e+01 3.87928264e+01 2 4.75219678e+01 2.16705074e+01 -5.42645382e+01 | 4.75219678e+01 2.16705074e+01 -5.42645382e+01 3 -1.23548545e+01 -7.62857317e+00 8.38316540e+00 | -1.23548545e+01 -7.62857317e+00 8.38316540e+00 4 -1.00338872e+01 -1.94435438e+01 -1.67248002e+01 | -1.00338872e+01 -1.94435438e+01 -1.67248002e+01 5 6.68592207e+01 -4.14103838e+01 -1.41378717e+01 | 6.68592207e+01 -4.14103838e+01 -1.41378717e+01 6 -8.98927571e+00 1.09055106e+00 8.86310108e+00 | -8.98927571e+00 1.09055106e+00 8.86310108e+00 7 1.15477345e+01 -3.27889372e+01 -1.93798683e+01 | 1.15477345e+01 -3.27889372e+01 -1.93798683e+01 8 -1.85878342e+01 -1.11570912e+01 -1.92259030e+01 | -1.85878342e+01 -1.11570912e+01 -1.92259030e+01 9 -5.56770453e+01 9.34080092e+01 -3.04217863e+01 | -5.56770453e+01 9.34080092e+01 -3.04217863e+01 10 -3.24470571e+00 8.53282646e-01 -8.14492249e+00 | -3.24470571e+00 8.53282646e-01 -8.14492249e+00 11 7.63575131e+00 3.15182936e+00 2.45568301e+00 | 7.63575131e+00 3.15182936e+00 2.45568301e+00 12 7.50721822e+01 -9.23653689e+01 4.80827289e+01 | 7.50721822e+01 -9.23653689e+01 4.80827289e+01 13 4.10239667e+00 -3.05443564e+00 -3.08246898e-01 | 4.10239667e+00 -3.05443564e+00 -3.08246898e-01 14 -3.90225916e+00 -7.36614806e+00 1.14481829e+00 | -3.90225916e+00 -7.36614806e+00 1.14481829e+00 15 -1.42633527e+01 -1.21650791e+01 1.80990024e+01 | -1.42633527e+01 -1.21650791e+01 1.80990024e+01 16 -2.20013169e-01 -1.44162163e-01 -1.04075042e-01 | -2.20013169e-01 -1.44162163e-01 -1.04075042e-01 17 -8.58648793e+00 -3.58415872e+00 3.19552638e+00 | -8.58648793e+00 -3.58415872e+00 3.19552638e+00 18 5.95035570e+00 3.83402476e+00 -4.71173242e+00 | 5.95035570e+00 3.83402476e+00 -4.71173242e+00 19 -2.05890469e+00 3.60152560e+00 -2.70202142e+00 | -2.05890469e+00 3.60152560e+00 -2.70202142e+00 20 2.69052878e+00 3.83404188e+00 -9.62830483e+00 | 2.69052878e+00 3.83404188e+00 -9.62830483e+00 21 -1.54353256e+00 5.37946699e-01 -7.11113003e+00 | -1.54353256e+00 5.37946699e-01 -7.11113003e+00 22 -8.57231521e-01 -7.60109980e-01 -9.09930921e-01 | -8.57231521e-01 -7.60109980e-01 -9.09930921e-01 23 -2.93300155e+01 4.66272999e+01 -3.21902545e+01 | -2.93300155e+01 4.66272999e+01 -3.21902545e+01 24 1.72714144e+01 1.61218279e+01 -1.50839033e+01 | 1.72714144e+01 1.61218279e+01 -1.50839033e+01 25 -2.69477556e+01 -1.47827612e+01 2.98283887e+01 | -2.69477556e+01 -1.47827612e+01 2.98283887e+01 26 2.93952069e+01 1.74574547e+01 -3.57261217e+01 | 2.93952069e+01 1.74574547e+01 -3.57261217e+01 27 2.35271013e+00 1.11719074e+00 3.84955540e-01 | 2.35271013e+00 1.11719074e+00 3.84955540e-01 28 1.92793356e+01 1.34541874e+01 -1.56264130e+01 | 1.92793356e+01 1.34541874e+01 -1.56264130e+01 29 7.91268113e+00 4.89969391e-01 2.21716172e+00 | 7.91268113e+00 4.89969391e-01 2.21716172e+00 30 -6.34885091e+00 4.53109172e+00 -1.26337637e+00 | -6.34885091e+00 4.53109172e+00 -1.26337637e+00 31 -1.59492800e+01 3.11271457e+01 2.51918283e+00 | -1.59492800e+01 3.11271457e+01 2.51918283e+00 32 -4.02862388e-01 -3.23616037e-01 -4.09528752e-01 | -4.02862388e-01 -3.23616037e-01 -4.09528752e-01 33 6.29214800e-03 -1.35262760e+01 -1.14820870e+01 | 6.29214800e-03 -1.35262760e+01 -1.14820870e+01 34 -6.31085631e+01 6.07619602e+01 1.98905393e+01 | -6.31085631e+01 6.07619602e+01 1.98905393e+01 35 5.01092200e+00 -1.58583352e+01 2.33471379e+00 | 5.01092200e+00 -1.58583352e+01 2.33471379e+00 36 -4.79609018e+00 -7.97655435e+00 -4.94774789e+00 | -4.79609018e+00 -7.97655435e+00 -4.94774789e+00 37 2.25434855e+00 2.96410654e-01 1.11265894e+01 | 2.25434855e+00 2.96410654e-01 1.11265894e+01 38 -2.86209348e+01 -5.13399709e+01 1.18161271e+01 | -2.86209348e+01 -5.13399709e+01 1.18161271e+01 39 1.63939664e+01 5.99856565e+01 8.09401858e+00 | 1.63939664e+01 5.99856565e+01 8.09401858e+00 40 -4.87938192e+00 -1.81458622e+01 -4.80861114e+00 | -4.87938192e+00 -1.81458622e+01 -4.80861114e+00 41 1.07211968e+01 9.47536299e+00 1.24122321e+00 | 1.07211968e+01 9.47536299e+00 1.24122321e+00 42 -1.28224716e-01 -8.96546112e-01 4.56342710e+00 | -1.28224716e-01 -8.96546112e-01 4.56342710e+00 43 8.88377792e+00 -7.13726727e+00 -6.84114370e+00 | 8.88377792e+00 -7.13726727e+00 -6.84114370e+00 44 -1.42062390e+01 -4.09274211e+01 -1.15481069e+01 | -1.42062390e+01 -4.09274211e+01 -1.15481069e+01 45 1.93941431e+01 3.79850458e+01 1.66411241e+01 | 1.93941431e+01 3.79850458e+01 1.66411241e+01 46 -3.03525098e-01 -2.72403624e-01 -3.54664856e+00 | -3.03525098e-01 -2.72403624e-01 -3.54664856e+00 47 1.35234978e-01 7.12924659e+00 8.64478213e+00 | 1.35234978e-01 7.12924659e+00 8.64478213e+00 48 -3.63320106e+01 2.06804796e+01 2.36523867e+01 | -3.63320106e+01 2.06804796e+01 2.36523867e+01 49 -6.89962527e+00 -5.62940562e+00 1.38916115e+01 | -6.89962527e+00 -5.62940562e+00 1.38916115e+01 50 4.15840830e+01 -2.54127855e+01 1.99344460e+01 | 4.15840830e+01 -2.54127855e+01 1.99344460e+01 51 -4.15231342e+00 1.08541500e+01 -6.98252381e+00 | -4.15231342e+00 1.08541500e+01 -6.98252381e+00 52 -3.00411462e+00 7.38369373e+00 8.48858041e+00 | -3.00411462e+00 7.38369373e+00 8.48858041e+00 53 -4.20486653e+00 -6.00684256e+00 4.01198769e+00 | -4.20486653e+00 -6.00684256e+00 4.01198769e+00 54 -2.50144458e+00 1.12532571e+00 1.06207156e+00 | -2.50144458e+00 1.12532571e+00 1.06207156e+00 55 9.42274837e-01 4.54705867e-01 1.10931182e+00 | 9.42274837e-01 4.54705867e-01 1.10931182e+00 56 -6.91625549e+00 6.72488035e-01 -2.56357109e+00 | -6.91625549e+00 6.72488035e-01 -2.56357109e+00 57 1.96239916e+01 8.37534278e+00 6.68053329e+00 | 1.96239916e+01 8.37534278e+00 6.68053329e+00 58 1.78058656e+01 -2.29237473e+01 -4.84935925e+00 | 1.78058656e+01 -2.29237473e+01 -4.84935925e+00 59 7.64980887e+00 2.23807527e+00 6.54826274e+00 | 7.64980887e+00 2.23807527e+00 6.54826274e+00 60 -1.13810682e+01 -4.54540996e+00 -1.25170219e+00 | -1.13810682e+01 -4.54540996e+00 -1.25170219e+00 61 6.80316462e+00 1.37737330e+01 7.82426968e+00 | 6.80316462e+00 1.37737330e+01 7.82426968e+00 62 -4.06151939e-01 -5.02660361e+00 2.65748899e+00 | -4.06151939e-01 -5.02660361e+00 2.65748899e+00 63 6.13554511e+00 4.01523089e+00 6.59377979e+00 | 6.13554511e+00 4.01523089e+00 6.59377979e+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.