!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : IMD_EAM_Schopf_AlMnPd__MO_878712978062_002 Supported species : Al Mn Pd random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [6, 51, 53, 29, 28, 13, 0, 37, 21, 17, 59, 31, 50, 5, 49, 20, 52, 9, 43, 46, 15, 8, 62, 56, 44, 55, 40, 45, 4, 3, 58, 11, 47, 39, 60, 41, 48, 7, 42, 33, 26, 35, 38, 18, 24, 27, 19, 32, 36, 14, 12, 1, 16, 2, 61, 25, 23, 63, 30, 10, 34, 54, 22, 57] 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)) = 322.152169665 V(r_1,...,r_N) = 322.152169665 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 -4.31067445e+01 -2.22742352e+01 -5.61222529e+01 | -4.31067445e+01 -2.22742352e+01 -5.61222529e+01 1 4.21591599e+01 2.17648243e+01 5.63625672e+01 | 4.21591599e+01 2.17648243e+01 5.63625672e+01 2 8.06809447e-01 1.07854191e+00 -6.74879050e-01 | 8.06809447e-01 1.07854191e+00 -6.74879050e-01 3 1.33862889e+01 -1.45655417e+01 -1.37144768e+01 | 1.33862889e+01 -1.45655417e+01 -1.37144768e+01 4 -8.62321286e+00 -6.67594622e+00 -1.27200763e+00 | -8.62321286e+00 -6.67594622e+00 -1.27200763e+00 5 -5.23051362e+00 -3.98834619e+01 2.84613947e+01 | -5.23051362e+00 -3.98834619e+01 2.84613947e+01 6 5.01202386e-02 9.82436973e-02 3.35893865e-02 | 5.01202386e-02 9.82436973e-02 3.35893865e-02 7 3.51121894e+01 7.52976064e+02 -4.87287220e+02 | 3.51121894e+01 7.52976064e+02 -4.87287220e+02 8 -1.31145414e+01 -2.52835181e+00 -2.26503690e+01 | -1.31145414e+01 -2.52835181e+00 -2.26503690e+01 9 1.26923662e+01 2.20845555e+00 2.16555287e+01 | 1.26923662e+01 2.20845555e+00 2.16555287e+01 10 -9.20794386e+00 -8.90519437e+00 -7.08895452e+00 | -9.20794386e+00 -8.90519437e+00 -7.08895452e+00 11 1.17403394e+01 4.25529368e+00 2.42411361e+00 | 1.17403394e+01 4.25529368e+00 2.42411361e+00 12 -2.02919840e+01 -1.70340880e+01 -1.58665049e+01 | -2.02919840e+01 -1.70340880e+01 -1.58665049e+01 13 2.55260831e+01 1.34885400e+01 1.32169436e+01 | 2.55260831e+01 1.34885400e+01 1.32169436e+01 14 7.05161745e+00 3.24344731e+01 -3.37981085e+01 | 7.05161745e+00 3.24344731e+01 -3.37981085e+01 15 8.76302623e+00 1.21980991e+01 7.93950674e+00 | 8.76302623e+00 1.21980991e+01 7.93950674e+00 16 -5.38640693e+00 -5.00582868e+00 -4.40691832e+00 | -5.38640693e+00 -5.00582868e+00 -4.40691832e+00 17 -3.39819148e+01 2.30091108e+01 -1.78619638e+01 | -3.39819148e+01 2.30091108e+01 -1.78619638e+01 18 2.81458438e-01 5.56770046e-01 -9.07810569e-01 | 2.81458438e-01 5.56770046e-01 -9.07810569e-01 19 -4.97929684e+02 2.42342240e+02 -1.12260436e+02 | -4.97929684e+02 2.42342240e+02 -1.12260436e+02 20 1.78308641e+01 -2.59383752e+00 2.51872417e+01 | 1.78308641e+01 -2.59383752e+00 2.51872417e+01 21 1.84406614e+01 -1.74350405e+01 -8.36140976e+00 | 1.84406614e+01 -1.74350405e+01 -8.36140976e+00 22 -3.14243032e+01 -3.15159437e+01 -4.49711883e+01 | -3.14243032e+01 -3.15159437e+01 -4.49711883e+01 23 3.15905903e+01 3.17150387e+01 4.48306953e+01 | 3.15905903e+01 3.17150387e+01 4.48306953e+01 24 -2.34433499e+01 -8.89365171e+00 -2.04029163e+01 | -2.34433499e+01 -8.89365171e+00 -2.04029163e+01 25 1.93047270e+01 7.93380625e+00 1.61407504e+01 | 1.93047270e+01 7.93380625e+00 1.61407504e+01 26 -4.43605504e+00 -1.87043599e+00 -6.18558964e+00 | -4.43605504e+00 -1.87043599e+00 -6.18558964e+00 27 5.32917934e+00 4.18971899e+00 5.76163098e+00 | 5.32917934e+00 4.18971899e+00 5.76163098e+00 28 -6.40365723e+01 -2.00164530e+01 -8.69417805e+01 | -6.40365723e+01 -2.00164530e+01 -8.69417805e+01 29 6.51372014e+01 2.35292737e+01 9.57353470e+01 | 6.51372014e+01 2.35292737e+01 9.57353470e+01 30 4.99319361e+02 -2.31596043e+02 1.01685612e+02 | 4.99319361e+02 -2.31596043e+02 1.01685612e+02 31 -1.36455029e+01 5.23762355e+00 -7.12573543e-01 | -1.36455029e+01 5.23762355e+00 -7.12573543e-01 32 -1.96718159e+01 -2.14561196e+01 -1.85464766e+01 | -1.96718159e+01 -2.14561196e+01 -1.85464766e+01 33 1.86115125e+01 1.92378602e+01 1.97592731e+01 | 1.86115125e+01 1.92378602e+01 1.97592731e+01 34 -3.69110510e+01 -7.56973561e+02 4.90955175e+02 | -3.69110510e+01 -7.56973561e+02 4.90955175e+02 35 -2.06001576e+02 -8.38622790e+01 9.74269818e+01 | -2.06001576e+02 -8.38622790e+01 9.74269818e+01 36 -2.01928658e+01 -5.74768990e+00 -4.21638376e+00 | -2.01928658e+01 -5.74768990e+00 -4.21638376e+00 37 -1.91683438e+01 -1.16892334e+02 7.14045666e+01 | -1.91683438e+01 -1.16892334e+02 7.14045666e+01 38 -2.14606001e+00 -1.91978561e+00 -8.39274737e-01 | -2.14606001e+00 -1.91978561e+00 -8.39274737e-01 39 -6.70475646e+01 -6.44631079e+01 7.77276847e+01 | -6.70475646e+01 -6.44631079e+01 7.77276847e+01 40 -1.12822880e+01 -7.62013023e+00 -4.12138191e+00 | -1.12822880e+01 -7.62013023e+00 -4.12138191e+00 41 -4.22567858e+01 3.49649121e+01 -4.09315460e+01 | -4.22567858e+01 3.49649121e+01 -4.09315460e+01 42 -3.17757944e+00 3.07810436e+00 -1.11913645e+00 | -3.17757944e+00 3.07810436e+00 -1.11913645e+00 43 1.38441126e+00 2.77173762e+00 1.59992372e+00 | 1.38441126e+00 2.77173762e+00 1.59992372e+00 44 4.62683508e+01 -3.42024147e+01 2.97342878e+01 | 4.62683508e+01 -3.42024147e+01 2.97342878e+01 45 8.44924877e+00 1.19564990e+00 1.30359533e+01 | 8.44924877e+00 1.19564990e+00 1.30359533e+01 46 3.37956167e+01 1.23604835e+02 -6.40050219e+01 | 3.37956167e+01 1.23604835e+02 -6.40050219e+01 47 1.67068872e+00 2.11782139e+00 2.37647371e+00 | 1.67068872e+00 2.11782139e+00 2.37647371e+00 48 -1.92166064e+00 -1.84220623e+00 -1.17757448e+00 | -1.92166064e+00 -1.84220623e+00 -1.17757448e+00 49 2.09753115e+00 1.46059401e+00 -6.27722605e-01 | 2.09753115e+00 1.46059401e+00 -6.27722605e-01 50 -1.52652790e+01 7.50880607e+00 1.55886683e+01 | -1.52652790e+01 7.50880607e+00 1.55886683e+01 51 -1.95011182e+00 5.12457352e+00 2.05723609e+00 | -1.95011182e+00 5.12457352e+00 2.05723609e+00 52 6.52755526e+01 6.94039674e+01 -7.26791211e+01 | 6.52755526e+01 6.94039674e+01 -7.26791211e+01 53 -1.94472236e-01 -1.62599407e+00 3.23565388e+00 | -1.94472236e-01 -1.62599407e+00 3.23565388e+00 54 -7.05088575e+00 -3.05039211e+00 5.67431918e-01 | -7.05088575e+00 -3.05039211e+00 5.67431918e-01 55 6.15312235e+00 3.71730616e+00 7.36267009e-01 | 6.15312235e+00 3.71730616e+00 7.36267009e-01 56 2.10210316e+02 8.04330337e+01 -9.92820463e+01 | 2.10210316e+02 8.04330337e+01 -9.92820463e+01 57 6.21133405e+01 -3.95382233e+01 -1.19967546e+02 | 6.21133405e+01 -3.95382233e+01 -1.19967546e+02 58 1.65718769e+01 -2.49391335e+00 2.80950446e+00 | 1.65718769e+01 -2.49391335e+00 2.80950446e+00 59 4.79148502e-02 -1.18837108e-01 2.87372496e-01 | 4.79148502e-02 -1.18837108e-01 2.87372496e-01 60 4.40462164e-01 -3.28704346e+00 6.97228131e-01 | 4.40462164e-01 -3.28704346e+00 6.97228131e-01 61 1.72663730e+00 1.15605358e+00 1.36255516e+00 | 1.72663730e+00 1.15605358e+00 1.36255516e+00 62 -6.39482679e+01 3.69230105e+01 1.14697789e+02 | -6.39482679e+01 3.69230105e+01 1.14697789e+02 63 2.70671135e+00 4.17370103e+00 3.50564390e+00 | 2.70671135e+00 4.17370103e+00 3.50564390e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Mn (Configuration in file "config-Mn.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [27, 5, 29, 41, 28, 1, 52, 33, 22, 58, 42, 23, 59, 38, 45, 37, 57, 51, 39, 35, 55, 60, 8, 11, 48, 61, 46, 0, 4, 2, 43, 40, 44, 7, 36, 19, 34, 15, 13, 18, 31, 3, 10, 30, 32, 14, 26, 63, 24, 54, 53, 17, 6, 50, 49, 20, 62, 16, 9, 12, 21, 25, 56, 47] 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)) = -242.920186398 V(r_1,...,r_N) = -242.920186398 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 2.36518028e+00 3.08056125e+00 2.96258239e+00 | 2.36518028e+00 3.08056125e+00 2.96258239e+00 1 2.25376625e+00 -5.38745777e+00 -2.41818734e+00 | 2.25376625e+00 -5.38745777e+00 -2.41818734e+00 2 -1.57778696e+00 -3.23756573e+00 2.21285962e+00 | -1.57778696e+00 -3.23756573e+00 2.21285962e+00 3 1.35339056e+00 1.63841692e+00 2.80363157e+00 | 1.35339056e+00 1.63841692e+00 2.80363157e+00 4 -1.12531391e+00 4.18078236e+00 2.27289679e-01 | -1.12531391e+00 4.18078236e+00 2.27289679e-01 5 -1.77425976e+00 -7.62242921e-01 3.26031252e+00 | -1.77425976e+00 -7.62242921e-01 3.26031252e+00 6 -5.24941431e+00 -2.33820072e+01 -1.09566144e+01 | -5.24941431e+00 -2.33820072e+01 -1.09566144e+01 7 5.05844296e+00 2.78232725e+01 1.35455805e+01 | 5.05844296e+00 2.78232725e+01 1.35455805e+01 8 3.97881420e+00 1.98541851e+00 2.06810497e+00 | 3.97881420e+00 1.98541851e+00 2.06810497e+00 9 -8.33593661e-01 -2.02673204e+00 1.24456216e+00 | -8.33593661e-01 -2.02673204e+00 1.24456216e+00 10 1.33836081e+00 -1.11084037e+00 1.79852362e+00 | 1.33836081e+00 -1.11084037e+00 1.79852362e+00 11 -3.14318771e+00 2.73133485e+00 2.63373703e+00 | -3.14318771e+00 2.73133485e+00 2.63373703e+00 12 -6.51741584e-01 3.28572912e+00 -1.12817943e+00 | -6.51741584e-01 3.28572912e+00 -1.12817943e+00 13 -3.66127993e+00 2.39252359e+00 -1.11771161e+00 | -3.66127993e+00 2.39252359e+00 -1.11771161e+00 14 4.03036037e-01 -8.01319743e-01 1.40405013e+00 | 4.03036037e-01 -8.01319743e-01 1.40405013e+00 15 -2.95469466e-01 1.34830486e+00 -4.85261259e-01 | -2.95469466e-01 1.34830486e+00 -4.85261259e-01 16 -4.12880179e-01 3.49696865e+00 2.77518415e+00 | -4.12880179e-01 3.49696865e+00 2.77518415e+00 17 -4.08986307e-01 -2.77214118e+00 -1.67359426e+00 | -4.08986307e-01 -2.77214118e+00 -1.67359426e+00 18 2.98591808e+00 2.37271261e+00 2.64419410e+00 | 2.98591808e+00 2.37271261e+00 2.64419410e+00 19 -2.00441165e+00 -2.90114080e+00 -1.66049653e+00 | -2.00441165e+00 -2.90114080e+00 -1.66049653e+00 20 -2.13754091e+00 -4.65159945e+00 -4.42391244e+00 | -2.13754091e+00 -4.65159945e+00 -4.42391244e+00 21 3.06121324e+00 5.18991863e+00 3.14106429e+00 | 3.06121324e+00 5.18991863e+00 3.14106429e+00 22 1.81964195e+00 9.73784714e-01 2.98237336e+00 | 1.81964195e+00 9.73784714e-01 2.98237336e+00 23 1.40354876e+00 -2.63737239e+00 1.02020131e+00 | 1.40354876e+00 -2.63737239e+00 1.02020131e+00 24 1.87044303e-01 2.79159362e+00 -3.50166621e-01 | 1.87044303e-01 2.79159362e+00 -3.50166621e-01 25 1.66008772e-01 6.53277945e-01 1.56939824e-01 | 1.66008772e-01 6.53277945e-01 1.56939824e-01 26 -1.34787941e+00 1.58858813e+00 5.16021797e+00 | -1.34787941e+00 1.58858813e+00 5.16021797e+00 27 -3.17268409e+00 -4.68808085e+00 -2.96958242e+00 | -3.17268409e+00 -4.68808085e+00 -2.96958242e+00 28 5.84664530e+00 -1.87033829e+00 8.09209291e-01 | 5.84664530e+00 -1.87033829e+00 8.09209291e-01 29 -5.98378025e+00 -2.71216974e+00 -1.28583229e+00 | -5.98378025e+00 -2.71216974e+00 -1.28583229e+00 30 7.08427264e-01 -2.02461706e-01 -1.20585315e+00 | 7.08427264e-01 -2.02461706e-01 -1.20585315e+00 31 2.59746952e+00 -3.97438927e+00 -8.22766605e-01 | 2.59746952e+00 -3.97438927e+00 -8.22766605e-01 32 3.26391373e+00 3.05901167e+00 2.81602785e+00 | 3.26391373e+00 3.05901167e+00 2.81602785e+00 33 3.47006148e-01 -4.52258557e-01 -8.02539559e-01 | 3.47006148e-01 -4.52258557e-01 -8.02539559e-01 34 2.77683192e+00 -5.00548074e+00 9.37087807e-01 | 2.77683192e+00 -5.00548074e+00 9.37087807e-01 35 -4.90312128e+00 -5.95752761e+00 4.53261183e+00 | -4.90312128e+00 -5.95752761e+00 4.53261183e+00 36 1.56934614e+00 3.88730864e+00 3.29893050e-01 | 1.56934614e+00 3.88730864e+00 3.29893050e-01 37 -4.15975145e-01 -1.52911477e+00 -1.83534601e+00 | -4.15975145e-01 -1.52911477e+00 -1.83534601e+00 38 3.09258909e+00 2.16273735e+00 5.82449148e-01 | 3.09258909e+00 2.16273735e+00 5.82449148e-01 39 -1.17453881e-01 -2.86316868e+00 -2.84431353e+00 | -1.17453881e-01 -2.86316868e+00 -2.84431353e+00 40 -3.14704550e+00 5.35243994e+00 -3.61423832e+00 | -3.14704550e+00 5.35243994e+00 -3.61423832e+00 41 2.17855196e+00 -2.12748688e+00 1.39942840e+00 | 2.17855196e+00 -2.12748688e+00 1.39942840e+00 42 2.24103458e+00 -3.23158330e+00 1.88348627e+00 | 2.24103458e+00 -3.23158330e+00 1.88348627e+00 43 -3.33470571e-01 1.89492359e-01 -6.93818367e+00 | -3.33470571e-01 1.89492359e-01 -6.93818367e+00 44 -2.48300620e-01 5.84346136e+00 7.47860794e-01 | -2.48300620e-01 5.84346136e+00 7.47860794e-01 45 -1.13245317e+00 -3.65586298e+00 -2.49181023e+00 | -1.13245317e+00 -3.65586298e+00 -2.49181023e+00 46 2.68500881e+00 3.87778376e-01 9.58268266e-01 | 2.68500881e+00 3.87778376e-01 9.58268266e-01 47 -3.05811587e+00 -2.72627708e+00 -3.01130949e+00 | -3.05811587e+00 -2.72627708e+00 -3.01130949e+00 48 1.66767868e+00 1.02122653e+00 -1.07970201e+00 | 1.66767868e+00 1.02122653e+00 -1.07970201e+00 49 -1.62165358e+00 -1.46594918e+00 6.95554405e-01 | -1.62165358e+00 -1.46594918e+00 6.95554405e-01 50 -9.25714967e+00 -5.81935348e+00 -7.61796992e-01 | -9.25714967e+00 -5.81935348e+00 -7.61796992e-01 51 5.68437458e+00 6.61777813e+00 -2.39009362e+00 | 5.68437458e+00 6.61777813e+00 -2.39009362e+00 52 4.56262328e-01 2.31039091e+00 -1.38520305e-01 | 4.56262328e-01 2.31039091e+00 -1.38520305e-01 53 1.18068201e+00 -1.49000730e+00 -4.12626653e+00 | 1.18068201e+00 -1.49000730e+00 -4.12626653e+00 54 4.10168129e+00 1.03588536e+00 -3.93848428e-02 | 4.10168129e+00 1.03588536e+00 -3.93848428e-02 55 -3.82740231e+00 -1.58144799e+00 -1.99451099e+00 | -3.82740231e+00 -1.58144799e+00 -1.99451099e+00 56 3.27869263e+00 6.82450313e+00 -6.44715874e+00 | 3.27869263e+00 6.82450313e+00 -6.44715874e+00 57 6.96643475e-01 1.49398247e-02 -5.08763846e+00 | 6.96643475e-01 1.49398247e-02 -5.08763846e+00 58 1.55958358e+00 2.04461980e+00 5.71035812e-01 | 1.55958358e+00 2.04461980e+00 5.71035812e-01 59 -3.98497526e+00 -2.52274226e+00 -3.99118015e+00 | -3.98497526e+00 -2.52274226e+00 -3.99118015e+00 60 -4.17225647e+00 2.03301618e+00 5.83414459e+00 | -4.17225647e+00 2.03301618e+00 5.83414459e+00 61 1.34170832e+00 -2.23648548e+00 6.84087093e-01 | 1.34170832e+00 -2.23648548e+00 6.84087093e-01 62 4.71951432e-01 1.55369723e+00 2.28230586e+00 | 4.71951432e-01 1.55369723e+00 2.28230586e+00 63 -4.12086556e+00 -4.08886934e+00 9.87292134e-01 | -4.12086556e+00 -4.08886934e+00 9.87292134e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pd (Configuration in file "config-Pd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [63, 31, 14, 43, 9, 13, 60, 45, 28, 4, 18, 49, 25, 5, 2, 32, 29, 47, 10, 30, 21, 20, 57, 44, 33, 12, 27, 26, 8, 16, 19, 1, 15, 24, 61, 50, 51, 59, 39, 38, 42, 55, 40, 3, 23, 7, 54, 17, 58, 11, 35, 36, 53, 52, 46, 41, 62, 22, 48, 37, 6, 34, 56, 0] 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)) = 2053.29259917 V(r_1,...,r_N) = 2053.29259917 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 -7.62812162e-01 -4.95573268e-01 3.43534907e-01 | -7.62812162e-01 -4.95573268e-01 3.43534907e-01 1 -2.92206950e+02 -9.11746573e+01 6.36057610e+01 | -2.92206950e+02 -9.11746573e+01 6.36057610e+01 2 4.12562499e+02 8.89792782e+01 -2.06498172e+02 | 4.12562499e+02 8.89792782e+01 -2.06498172e+02 3 -1.37087601e+02 -1.22493788e+02 2.63775677e+02 | -1.37087601e+02 -1.22493788e+02 2.63775677e+02 4 -5.26869860e-01 -9.91072880e-01 3.56304089e-01 | -5.26869860e-01 -9.91072880e-01 3.56304089e-01 5 -3.76370716e+00 -6.29059740e+00 -9.29691739e+01 | -3.76370716e+00 -6.29059740e+00 -9.29691739e+01 6 -1.27517301e+02 -5.93748069e-01 1.34290943e+02 | -1.27517301e+02 -5.93748069e-01 1.34290943e+02 7 -6.83763450e+01 3.81742851e+01 -9.18183042e+01 | -6.83763450e+01 3.81742851e+01 -9.18183042e+01 8 -8.30653763e+00 -3.81240004e+00 -4.92337940e+00 | -8.30653763e+00 -3.81240004e+00 -4.92337940e+00 9 -1.30465176e+02 3.30931524e+01 -2.71709911e+01 | -1.30465176e+02 3.30931524e+01 -2.71709911e+01 10 -8.12347393e-01 6.06248197e-01 6.85541790e-01 | -8.12347393e-01 6.06248197e-01 6.85541790e-01 11 1.80472719e+01 -1.97313272e+00 -2.07288176e+01 | 1.80472719e+01 -1.97313272e+00 -2.07288176e+01 12 1.47297445e+02 -4.18008031e+01 2.28003747e+01 | 1.47297445e+02 -4.18008031e+01 2.28003747e+01 13 1.18743378e+03 -1.01342712e+03 -5.87273902e+02 | 1.18743378e+03 -1.01342712e+03 -5.87273902e+02 14 -1.12007729e+02 -7.01069100e+01 -5.62449515e+01 | -1.12007729e+02 -7.01069100e+01 -5.62449515e+01 15 -3.17553943e+00 -1.85656023e+01 1.12579126e+02 | -3.17553943e+00 -1.85656023e+01 1.12579126e+02 16 6.28940555e-01 -2.18068930e-01 8.57899184e-01 | 6.28940555e-01 -2.18068930e-01 8.57899184e-01 17 -1.50926717e+02 -2.47370030e+01 7.57374758e+01 | -1.50926717e+02 -2.47370030e+01 7.57374758e+01 18 1.42804010e+02 -1.67974999e-01 -8.90491168e+01 | 1.42804010e+02 -1.67974999e-01 -8.90491168e+01 19 1.11657631e+01 2.12829924e+01 1.03868458e+01 | 1.11657631e+01 2.12829924e+01 1.03868458e+01 20 -1.03285909e+02 3.83945420e+01 1.92016571e+01 | -1.03285909e+02 3.83945420e+01 1.92016571e+01 21 -5.40446272e+02 4.03929787e+02 -4.25394267e+02 | -5.40446272e+02 4.03929787e+02 -4.25394267e+02 22 -1.51618909e+02 -1.81927581e+02 -2.06066651e+02 | -1.51618909e+02 -1.81927581e+02 -2.06066651e+02 23 1.48020831e+02 1.84739295e+02 2.09747943e+02 | 1.48020831e+02 1.84739295e+02 2.09747943e+02 24 2.13209994e+02 5.47677692e+01 -3.00494884e+02 | 2.13209994e+02 5.47677692e+01 -3.00494884e+02 25 2.74501878e+02 -2.47601773e+02 -2.58216267e+02 | 2.74501878e+02 -2.47601773e+02 -2.58216267e+02 26 -6.02245020e+00 -2.11485956e+01 -1.24312667e+01 | -6.02245020e+00 -2.11485956e+01 -1.24312667e+01 27 5.48429899e+00 2.02251448e+01 1.28781797e+01 | 5.48429899e+00 2.02251448e+01 1.28781797e+01 28 7.69355530e+01 1.08268944e+02 -4.00789865e+01 | 7.69355530e+01 1.08268944e+02 -4.00789865e+01 29 3.54982934e+00 2.31330631e+00 1.22293377e+00 | 3.54982934e+00 2.31330631e+00 1.22293377e+00 30 -2.51714294e+02 2.81756900e+02 2.72392408e+02 | -2.51714294e+02 2.81756900e+02 2.72392408e+02 31 -1.39353345e-01 -4.88458402e-01 1.47860059e+00 | -1.39353345e-01 -4.88458402e-01 1.47860059e+00 32 1.55290793e+00 1.11052307e+00 4.80586699e-01 | 1.55290793e+00 1.11052307e+00 4.80586699e-01 33 -4.81028136e+02 -1.65361440e+03 9.27447096e+02 | -4.81028136e+02 -1.65361440e+03 9.27447096e+02 34 5.23951252e+02 1.59812037e+03 -8.54439059e+02 | 5.23951252e+02 1.59812037e+03 -8.54439059e+02 35 1.66872730e+01 9.18437879e+00 3.27647879e+01 | 1.66872730e+01 9.18437879e+00 3.27647879e+01 36 -1.08492398e+00 -4.13014266e+00 4.21987570e+00 | -1.08492398e+00 -4.13014266e+00 4.21987570e+00 37 -1.21103913e+03 -1.06038213e+03 6.23630026e+02 | -1.21103913e+03 -1.06038213e+03 6.23630026e+02 38 -4.05648421e+01 -3.39591458e+01 -4.54604880e+01 | -4.05648421e+01 -3.39591458e+01 -4.54604880e+01 39 2.92633945e+01 2.15664754e+01 4.86540638e+01 | 2.92633945e+01 2.15664754e+01 4.86540638e+01 40 8.48107987e-01 2.74304646e+00 9.43281959e+01 | 8.48107987e-01 2.74304646e+00 9.43281959e+01 41 2.43042680e+01 -1.19393646e+01 -1.94686013e+01 | 2.43042680e+01 -1.19393646e+01 -1.94686013e+01 42 -1.17590336e+03 1.00661252e+03 5.99871739e+02 | -1.17590336e+03 1.00661252e+03 5.99871739e+02 43 2.09214766e+02 -2.08160045e+02 -1.09301040e+02 | 2.09214766e+02 -2.08160045e+02 -1.09301040e+02 44 1.72451524e-01 -5.90908192e+00 -3.90015324e+00 | 1.72451524e-01 -5.90908192e+00 -3.90015324e+00 45 2.52541934e+00 4.04337111e+00 3.36531248e+00 | 2.52541934e+00 4.04337111e+00 3.36531248e+00 46 -2.51905170e+02 -6.08127120e+02 -9.69420426e+02 | -2.51905170e+02 -6.08127120e+02 -9.69420426e+02 47 1.43999245e+03 1.68293208e+03 3.67329124e+02 | 1.43999245e+03 1.68293208e+03 3.67329124e+02 48 -1.91658989e+01 -1.55865069e+01 -1.59101501e+01 | -1.91658989e+01 -1.55865069e+01 -1.59101501e+01 49 3.37732475e+01 -2.80476613e+01 -6.85663910e+01 | 3.37732475e+01 -2.80476613e+01 -6.85663910e+01 50 -5.65667616e+01 5.84596484e+01 1.51748742e+01 | -5.65667616e+01 5.84596484e+01 1.51748742e+01 51 9.93200508e-01 -1.35011263e+00 -8.29583733e-01 | 9.93200508e-01 -1.35011263e+00 -8.29583733e-01 52 -9.49551929e+02 -1.50530034e+03 -1.36391793e+03 | -9.49551929e+02 -1.50530034e+03 -1.36391793e+03 53 9.87745970e+02 1.48652146e+03 1.39961402e+03 | 9.87745970e+02 1.48652146e+03 1.39961402e+03 54 -1.05770492e+02 -7.33849954e+01 -1.44208218e+02 | -1.05770492e+02 -7.33849954e+01 -1.44208218e+02 55 5.56056598e+01 1.42973364e+02 1.95195894e+02 | 5.56056598e+01 1.42973364e+02 1.95195894e+02 56 6.16942700e+02 -4.43660826e+02 3.97653762e+02 | 6.16942700e+02 -4.43660826e+02 3.97653762e+02 57 -2.96259885e+02 3.25252374e+02 -1.16640181e+02 | -2.96259885e+02 3.25252374e+02 -1.16640181e+02 58 -1.10545499e+01 -4.27325396e+00 -8.58328856e+00 | -1.10545499e+01 -4.27325396e+00 -8.58328856e+00 59 1.12951451e+01 6.91533616e+00 6.18264114e+00 | 1.12951451e+01 6.91533616e+00 6.18264114e+00 60 5.84021468e+01 -1.69123497e+02 1.85914195e+02 | 5.84021468e+01 -1.69123497e+02 1.85914195e+02 61 2.73298118e+01 4.84354358e+01 4.24665102e+01 | 2.73298118e+01 4.84354358e+01 4.24665102e+01 62 7.28859171e+00 4.97242652e+00 -5.41649708e+00 | 7.28859171e+00 4.97242652e+00 -5.41649708e+00 63 -4.72949198e-01 -1.41095071e+00 -1.21277348e+00 | -4.72949198e-01 -1.41095071e+00 -1.21277348e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Al Mn Pd (Configuration in file "config-AlMnPd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [23, 3, 46, 1, 16, 9, 59, 61, 37, 5, 11, 10, 49, 63, 39, 20, 4, 56, 50, 38, 15, 40, 53, 0, 42, 44, 34, 33, 47, 35, 62, 48, 60, 27, 26, 29, 54, 8, 19, 14, 21, 43, 24, 41, 25, 57, 2, 28, 31, 12, 18, 58, 52, 22, 36, 55, 17, 45, 51, 6, 32, 7, 30, 13] 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)) = 268.153013482 V(r_1,...,r_N) = 268.153013482 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 -1.05298096e-02 8.44311507e-01 -3.80168271e-01 | -1.05298096e-02 8.44311507e-01 -3.80168271e-01 1 1.39855045e-01 -9.01962643e+00 -9.85502940e+00 | 1.39855045e-01 -9.01962643e+00 -9.85502940e+00 2 -1.70290924e+00 -2.66248581e+00 -4.55145683e+00 | -1.70290924e+00 -2.66248581e+00 -4.55145683e+00 3 -1.48947688e+00 1.07143595e+01 2.16837737e+00 | -1.48947688e+00 1.07143595e+01 2.16837737e+00 4 1.07735479e-01 -3.99097261e-01 -1.48943402e+00 | 1.07735479e-01 -3.99097261e-01 -1.48943402e+00 5 -1.65699316e+01 -1.28559426e+01 1.54829363e+01 | -1.65699316e+01 -1.28559426e+01 1.54829363e+01 6 -5.76703707e+00 1.67286605e+00 1.51424863e+01 | -5.76703707e+00 1.67286605e+00 1.51424863e+01 7 8.20910386e+00 -9.86466770e+00 -7.96532322e-01 | 8.20910386e+00 -9.86466770e+00 -7.96532322e-01 8 1.71996812e+00 3.20393069e-01 4.14379401e+00 | 1.71996812e+00 3.20393069e-01 4.14379401e+00 9 3.36721658e+00 -3.78904691e+00 1.39878818e+00 | 3.36721658e+00 -3.78904691e+00 1.39878818e+00 10 1.66223649e+00 7.91222730e+00 -1.33191268e+01 | 1.66223649e+00 7.91222730e+00 -1.33191268e+01 11 8.69312415e+00 -1.94491740e+00 -3.64537488e+00 | 8.69312415e+00 -1.94491740e+00 -3.64537488e+00 12 -6.78511850e-01 -9.32070206e+00 1.31167490e+00 | -6.78511850e-01 -9.32070206e+00 1.31167490e+00 13 -1.86470330e-01 2.70892229e-01 3.27966785e-01 | -1.86470330e-01 2.70892229e-01 3.27966785e-01 14 1.16718394e+01 6.02175143e+00 -1.20584963e+01 | 1.16718394e+01 6.02175143e+00 -1.20584963e+01 15 -3.46101453e+02 -4.94977502e+02 -7.84937275e+02 | -3.46101453e+02 -4.94977502e+02 -7.84937275e+02 16 -5.10661791e+00 -1.50464617e+00 -2.95424137e+00 | -5.10661791e+00 -1.50464617e+00 -2.95424137e+00 17 1.86286913e+00 3.92106097e-01 2.14325081e+00 | 1.86286913e+00 3.92106097e-01 2.14325081e+00 18 1.67824874e+00 -8.20066968e-01 -9.11446709e+00 | 1.67824874e+00 -8.20066968e-01 -9.11446709e+00 19 2.41095060e+00 4.62787954e+00 7.15057543e+00 | 2.41095060e+00 4.62787954e+00 7.15057543e+00 20 1.16909181e+01 5.75560560e+00 -4.76723803e+00 | 1.16909181e+01 5.75560560e+00 -4.76723803e+00 21 -9.66809411e-02 -3.24102185e+00 -5.62119128e+00 | -9.66809411e-02 -3.24102185e+00 -5.62119128e+00 22 -2.39089546e+00 1.00859869e+00 -1.22982327e+00 | -2.39089546e+00 1.00859869e+00 -1.22982327e+00 23 -8.20509009e-02 1.18029881e+00 -4.94538347e-01 | -8.20509009e-02 1.18029881e+00 -4.94538347e-01 24 -3.11505337e+00 -3.45883590e+00 -6.80301299e+00 | -3.11505337e+00 -3.45883590e+00 -6.80301299e+00 25 -5.89241997e+01 4.08511439e+01 -5.95635507e+01 | -5.89241997e+01 4.08511439e+01 -5.95635507e+01 26 2.67147551e+00 1.03003658e+01 -8.01364415e+00 | 2.67147551e+00 1.03003658e+01 -8.01364415e+00 27 3.02135517e+00 3.86174211e+00 1.07872377e+00 | 3.02135517e+00 3.86174211e+00 1.07872377e+00 28 4.71407688e+01 -4.83116980e+01 7.69278205e+01 | 4.71407688e+01 -4.83116980e+01 7.69278205e+01 29 4.15343819e+00 -3.21120911e-01 -1.64220185e+00 | 4.15343819e+00 -3.21120911e-01 -1.64220185e+00 30 7.29006122e-01 4.58052218e-01 -2.81160012e-01 | 7.29006122e-01 4.58052218e-01 -2.81160012e-01 31 8.84177351e-01 -5.90775393e-01 -2.01228043e+00 | 8.84177351e-01 -5.90775393e-01 -2.01228043e+00 32 -2.35162407e+00 -1.91514430e+00 -3.29559234e+00 | -2.35162407e+00 -1.91514430e+00 -3.29559234e+00 33 1.94258167e+00 -8.80738203e-01 -2.98264748e+00 | 1.94258167e+00 -8.80738203e-01 -2.98264748e+00 34 -4.46419346e+00 -9.51494400e+00 -1.19769885e+01 | -4.46419346e+00 -9.51494400e+00 -1.19769885e+01 35 1.38896128e+01 -1.35180101e+01 -2.32028477e+01 | 1.38896128e+01 -1.35180101e+01 -2.32028477e+01 36 1.45780980e+00 -5.52066892e+00 -1.83484052e+00 | 1.45780980e+00 -5.52066892e+00 -1.83484052e+00 37 1.03075865e+00 4.89852030e+00 2.86783543e+00 | 1.03075865e+00 4.89852030e+00 2.86783543e+00 38 -1.38746810e+01 -4.26838703e+01 -9.09770709e+01 | -1.38746810e+01 -4.26838703e+01 -9.09770709e+01 39 1.33797440e+01 4.74529661e+01 9.59368757e+01 | 1.33797440e+01 4.74529661e+01 9.59368757e+01 40 -9.73084981e+00 -1.99690202e+01 -1.12582548e+01 | -9.73084981e+00 -1.99690202e+01 -1.12582548e+01 41 7.05332459e+00 1.96615507e+01 7.27130803e+00 | 7.05332459e+00 1.96615507e+01 7.27130803e+00 42 6.73045335e+02 -3.28017103e+02 3.46846599e+02 | 6.73045335e+02 -3.28017103e+02 3.46846599e+02 43 7.53567745e+00 -2.91606518e+00 -2.30688847e+00 | 7.53567745e+00 -2.91606518e+00 -2.30688847e+00 44 3.91319946e+00 -4.46718425e+00 1.88052481e+00 | 3.91319946e+00 -4.46718425e+00 1.88052481e+00 45 2.25848646e-01 8.87403820e-01 8.17587467e-01 | 2.25848646e-01 8.87403820e-01 8.17587467e-01 46 7.30927467e+00 -5.32323564e+00 5.51932672e+00 | 7.30927467e+00 -5.32323564e+00 5.51932672e+00 47 -2.24223620e+02 -1.91870549e+02 5.24945033e+02 | -2.24223620e+02 -1.91870549e+02 5.24945033e+02 48 -1.33209930e+01 4.70441092e+00 5.44263734e+00 | -1.33209930e+01 4.70441092e+00 5.44263734e+00 49 1.14908646e+01 -1.02675357e+01 -5.57044772e+00 | 1.14908646e+01 -1.02675357e+01 -5.57044772e+00 50 1.92869531e+00 -1.24072747e+01 2.65930169e+00 | 1.92869531e+00 -1.24072747e+01 2.65930169e+00 51 -4.82717012e-01 1.47904846e+01 5.23303010e+00 | -4.82717012e-01 1.47904846e+01 5.23303010e+00 52 -2.26944140e+01 2.96405308e+01 2.91956128e+01 | -2.26944140e+01 2.96405308e+01 2.91956128e+01 53 4.31563138e+00 2.83710596e+00 -2.94698403e-01 | 4.31563138e+00 2.83710596e+00 -2.94698403e-01 54 -1.07015818e+01 1.10937439e+01 5.41315100e+00 | -1.07015818e+01 1.10937439e+01 5.41315100e+00 55 1.47155021e+00 -5.53476402e-01 1.97781998e+00 | 1.47155021e+00 -5.53476402e-01 1.97781998e+00 56 -3.27783876e+02 8.13551518e+02 4.37345462e+02 | -3.27783876e+02 8.13551518e+02 4.37345462e+02 57 -1.46174774e+01 6.53023480e+00 6.61617128e+00 | -1.46174774e+01 6.53023480e+00 6.61617128e+00 58 1.67242324e+01 6.41182512e+00 -1.22325533e+00 | 1.67242324e+01 6.41182512e+00 -1.22325533e+00 59 -1.88599282e+00 -3.53913600e+00 -2.76232026e+00 | -1.88599282e+00 -3.53913600e+00 -2.76232026e+00 60 2.17975112e+02 1.97940141e+02 -5.22045459e+02 | 2.17975112e+02 1.97940141e+02 -5.22045459e+02 61 -6.72650201e-01 -1.36746237e+00 -9.22087095e-01 | -6.72650201e-01 -1.36746237e+00 -9.22087095e-01 62 -6.03883149e+00 2.63576430e+00 8.04428062e+00 | -6.03883149e+00 2.63576430e+00 8.04428062e+00 63 -1.43821847e+00 -1.41522393e+00 -1.10530943e+00 | -1.43821847e+00 -1.41522393e+00 -1.10530943e+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.