!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 Supported species : Ag H Pd random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ag (Configuration in file "config-Ag.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [43, 42, 16, 44, 7, 40, 56, 4, 36, 25, 49, 18, 39, 24, 54, 47, 2, 28, 11, 52, 57, 31, 59, 37, 13, 9, 60, 30, 17, 46, 27, 21, 38, 35, 63, 33, 8, 23, 32, 12, 5, 48, 1, 0, 3, 50, 29, 15, 41, 10, 45, 61, 19, 55, 14, 53, 6, 20, 62, 22, 26, 51, 58, 34] 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)) = 83.7343260132098 V(r_1,...,r_N) = 83.73432601321 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 -5.67934613e+00 -2.76364518e+00 -6.52518751e-01 | -5.67934613e+00 -2.76364518e+00 -6.52518751e-01 1 -5.95626881e+00 -8.54355782e+00 2.96126249e+00 | -5.95626881e+00 -8.54355782e+00 2.96126249e+00 2 2.99419641e+00 1.13175744e+01 -1.33522886e+01 | 2.99419641e+00 1.13175744e+01 -1.33522886e+01 3 1.30667829e+00 5.58860597e+00 -7.62650829e+00 | 1.30667829e+00 5.58860597e+00 -7.62650829e+00 4 -5.81723290e+00 -1.10896414e+01 5.12092950e+00 | -5.81723290e+00 -1.10896414e+01 5.12092950e+00 5 8.69096296e+00 2.46737942e+00 4.50514331e+00 | 8.69096296e+00 2.46737942e+00 4.50514331e+00 6 -1.13630315e+00 -1.67235180e+00 -1.55503947e+00 | -1.13630315e+00 -1.67235180e+00 -1.55503947e+00 7 -9.22122831e+00 2.61684372e+01 -1.58836187e+01 | -9.22122831e+00 2.61684372e+01 -1.58836187e+01 8 -8.69590062e+00 -4.54799900e+00 -1.24438980e+01 | -8.69590062e+00 -4.54799900e+00 -1.24438980e+01 9 1.74650164e-01 5.36926598e+00 9.76898360e+00 | 1.74650164e-01 5.36926598e+00 9.76898360e+00 10 -4.27472866e+00 -3.76109722e+00 -8.62474332e+00 | -4.27472866e+00 -3.76109722e+00 -8.62474332e+00 11 8.01683990e+00 5.56116858e+00 5.21443620e+00 | 8.01683990e+00 5.56116858e+00 5.21443620e+00 12 1.50417241e+00 -8.36796844e+00 1.11506959e+00 | 1.50417241e+00 -8.36796844e+00 1.11506959e+00 13 3.03861999e+01 -4.41408014e+00 -1.58030898e+01 | 3.03861999e+01 -4.41408014e+00 -1.58030898e+01 14 -2.16376357e-01 -2.00083617e+00 -2.36814252e+00 | -2.16376357e-01 -2.00083617e+00 -2.36814252e+00 15 5.25816586e+00 1.37297181e+00 5.24650637e+00 | 5.25816586e+00 1.37297181e+00 5.24650637e+00 16 -6.99267094e+00 -4.10590034e+00 -5.76701905e+00 | -6.99267094e+00 -4.10590034e+00 -5.76701905e+00 17 5.72217921e+00 4.11825711e+00 5.16267747e+00 | 5.72217921e+00 4.11825711e+00 5.16267747e+00 18 -1.45730277e+00 -2.46946603e+00 -3.51192086e+00 | -1.45730277e+00 -2.46946603e+00 -3.51192086e+00 19 -2.07443290e+01 1.57355626e+01 -1.13672407e+01 | -2.07443290e+01 1.57355626e+01 -1.13672407e+01 20 -9.37117974e+00 -1.59867351e+00 -5.32542196e+00 | -9.37117974e+00 -1.59867351e+00 -5.32542196e+00 21 1.54973274e+01 8.06574716e+00 3.71814651e+00 | 1.54973274e+01 8.06574716e+00 3.71814651e+00 22 -4.51579605e+00 -6.74768051e+00 -1.16297898e+01 | -4.51579605e+00 -6.74768051e+00 -1.16297898e+01 23 3.87959862e+00 9.40272792e+00 9.68194149e+00 | 3.87959862e+00 9.40272792e+00 9.68194149e+00 24 -5.83785640e+00 -1.98443107e+00 -5.01549302e+00 | -5.83785640e+00 -1.98443107e+00 -5.01549302e+00 25 -3.85177442e+00 1.19790357e+01 -4.08306247e+00 | -3.85177442e+00 1.19790357e+01 -4.08306247e+00 26 -6.56551782e-01 3.63238408e-01 -2.79507355e-01 | -6.56551782e-01 3.63238408e-01 -2.79507355e-01 27 -2.34781629e-01 -5.90914542e-01 7.22619281e-01 | -2.34781629e-01 -5.90914542e-01 7.22619281e-01 28 4.42958629e+00 -1.32803057e+01 7.65945131e+00 | 4.42958629e+00 -1.32803057e+01 7.65945131e+00 29 4.90422094e+00 3.03347744e+00 3.76287234e+00 | 4.90422094e+00 3.03347744e+00 3.76287234e+00 30 2.00157922e+01 -1.10728001e+01 1.06792223e+01 | 2.00157922e+01 -1.10728001e+01 1.06792223e+01 31 -1.30201398e+01 6.53242946e+00 -6.17127967e+00 | -1.30201398e+01 6.53242946e+00 -6.17127967e+00 32 -7.02690598e+00 -6.65768805e+00 -7.36006027e+00 | -7.02690598e+00 -6.65768805e+00 -7.36006027e+00 33 4.65779578e+00 6.10380052e+00 5.35000718e+00 | 4.65779578e+00 6.10380052e+00 5.35000718e+00 34 1.27228435e+01 -2.79866235e+01 1.31000455e+01 | 1.27228435e+01 -2.79866235e+01 1.31000455e+01 35 -3.17947885e+00 -1.55073622e+01 1.17204001e+01 | -3.17947885e+00 -1.55073622e+01 1.17204001e+01 36 5.46899890e-01 -2.08350315e+00 2.21129362e+00 | 5.46899890e-01 -2.08350315e+00 2.21129362e+00 37 -6.69752087e+00 -9.27003284e+00 6.74928489e+00 | -6.69752087e+00 -9.27003284e+00 6.74928489e+00 38 -7.82347503e+00 -6.45187771e+00 -7.39597157e+00 | -7.82347503e+00 -6.45187771e+00 -7.39597157e+00 39 -4.41770046e+00 -5.24388863e+00 1.42443846e+01 | -4.41770046e+00 -5.24388863e+00 1.42443846e+01 40 -5.25537379e+00 -2.94405083e+00 -2.85787940e+00 | -5.25537379e+00 -2.94405083e+00 -2.85787940e+00 41 -7.14139184e+00 1.97042514e+01 -7.64830636e+00 | -7.14139184e+00 1.97042514e+01 -7.64830636e+00 42 -2.60516670e+01 3.72742680e+00 1.26190112e+01 | -2.60516670e+01 3.72742680e+00 1.26190112e+01 43 2.60966676e+00 7.21472310e+00 5.12344418e+00 | 2.60966676e+00 7.21472310e+00 5.12344418e+00 44 1.26896594e+01 -2.09525884e+01 1.05053764e+01 | 1.26896594e+01 -2.09525884e+01 1.05053764e+01 45 -9.98759948e-02 3.77195605e-01 -1.89062187e-03 | -9.98759948e-02 3.77195605e-01 -1.89062187e-03 46 2.93744824e+00 1.53163298e+00 -6.64253700e+00 | 2.93744824e+00 1.53163298e+00 -6.64253700e+00 47 2.54889302e+00 1.01464618e+01 3.79852097e+00 | 2.54889302e+00 1.01464618e+01 3.79852097e+00 48 -7.85920421e+00 2.12820353e+00 4.77665109e+00 | -7.85920421e+00 2.12820353e+00 4.77665109e+00 49 1.21636500e+00 -4.05527700e+00 -2.72257763e+00 | 1.21636500e+00 -4.05527700e+00 -2.72257763e+00 50 -5.56598378e+00 -9.85650658e+00 -1.01332119e+01 | -5.56598378e+00 -9.85650658e+00 -1.01332119e+01 51 6.37560556e+00 1.14740001e+01 9.71100119e+00 | 6.37560556e+00 1.14740001e+01 9.71100119e+00 52 9.49886696e+00 1.24260605e+01 -7.23418592e+00 | 9.49886696e+00 1.24260605e+01 -7.23418592e+00 53 -6.87682319e-01 -2.41829918e-01 4.20628176e+00 | -6.87682319e-01 -2.41829918e-01 4.20628176e+00 54 -3.06259466e+00 1.74255088e+00 5.99576518e+00 | -3.06259466e+00 1.74255088e+00 5.99576518e+00 55 7.50461043e-02 -7.87732847e-01 -8.33889606e-01 | 7.50461043e-02 -7.87732847e-01 -8.33889606e-01 56 4.73248958e+00 1.16536915e+01 -7.58315331e+00 | 4.73248958e+00 1.16536915e+01 -7.58315331e+00 57 3.16620247e+00 -1.63363966e+01 -2.46402476e+01 | 3.16620247e+00 -1.63363966e+01 -2.46402476e+01 58 1.17288672e+01 -6.78347438e+00 3.84139166e+00 | 1.17288672e+01 -6.78347438e+00 3.84139166e+00 59 3.24791800e+00 1.67294371e+00 4.87815536e+00 | 3.24791800e+00 1.67294371e+00 4.87815536e+00 60 6.33021798e+00 -4.40725370e+00 1.07118317e+00 | 6.33021798e+00 -4.40725370e+00 1.07118317e+00 61 2.66700702e+00 1.91828692e+00 3.62083227e+00 | 2.66700702e+00 1.91828692e+00 3.62083227e+00 62 -9.40151667e+00 1.84979420e+01 1.61427425e+01 | -9.40151667e+00 1.84979420e+01 1.61427425e+01 63 1.41777589e+00 1.18238471e+00 1.52945906e+00 | 1.41777589e+00 1.18238471e+00 1.52945906e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [33, 60, 6, 40, 53, 55, 2, 22, 16, 15, 41, 42, 47, 35, 39, 9, 8, 63, 37, 24, 52, 43, 7, 34, 19, 58, 36, 51, 31, 62, 44, 28, 38, 0, 23, 13, 26, 18, 32, 14, 3, 10, 11, 21, 30, 46, 45, 12, 54, 56, 57, 27, 20, 4, 48, 5, 49, 50, 25, 61, 1, 59, 29, 17] 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)) = 5.853619877758526 V(r_1,...,r_N) = 5.853619877758519 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 2.96069256e-01 6.04868971e-02 1.37821335e-01 | 2.96069256e-01 6.04868971e-02 1.37821335e-01 1 -6.65586835e-01 -1.89123767e-01 1.11695799e+00 | -6.65586835e-01 -1.89123767e-01 1.11695799e+00 2 2.40562681e-01 -9.86250848e-01 -2.69138972e+00 | 2.40562681e-01 -9.86250848e-01 -2.69138972e+00 3 -1.66736990e+01 1.36420014e+01 -5.96446725e+00 | -1.66736990e+01 1.36420014e+01 -5.96446725e+00 4 9.25152912e-02 4.92783488e-01 1.96742227e-01 | 9.25152912e-02 4.92783488e-01 1.96742227e-01 5 -3.08202911e+01 1.65848126e+01 -3.74370234e+01 | -3.08202911e+01 1.65848126e+01 -3.74370234e+01 6 4.44039655e-01 1.19710394e-01 1.55722538e-01 | 4.44039655e-01 1.19710394e-01 1.55722538e-01 7 1.78842007e+00 -1.97897263e-01 -3.32184784e-01 | 1.78842007e+00 -1.97897263e-01 -3.32184784e-01 8 7.52742920e-02 4.14914382e-01 2.70907917e-01 | 7.52742920e-02 4.14914382e-01 2.70907917e-01 9 -2.72024463e+00 3.38209362e+00 -4.02914478e-01 | -2.72024463e+00 3.38209362e+00 -4.02914478e-01 10 -2.00804295e-01 2.63250146e-01 4.03550366e-01 | -2.00804295e-01 2.63250146e-01 4.03550366e-01 11 7.67371275e-01 -7.81619691e-01 -7.99214010e-01 | 7.67371275e-01 -7.81619691e-01 -7.99214010e-01 12 2.31645629e+00 -3.07007893e+00 6.43167279e-01 | 2.31645629e+00 -3.07007893e+00 6.43167279e-01 13 -4.22283096e-01 1.19540234e-01 -2.90419571e-02 | -4.22283096e-01 1.19540234e-01 -2.90419571e-02 14 1.83789743e+01 -1.61851530e+01 7.88425483e+00 | 1.83789743e+01 -1.61851530e+01 7.88425483e+00 15 -3.00321090e+00 2.23016444e+00 -4.20350068e+00 | -3.00321090e+00 2.23016444e+00 -4.20350068e+00 16 -2.19933313e-01 -3.07648931e-01 -5.22951405e-02 | -2.19933313e-01 -3.07648931e-01 -5.22951405e-02 17 -4.56066393e+00 -1.21075741e+01 1.05125304e+01 | -4.56066393e+00 -1.21075741e+01 1.05125304e+01 18 5.69504011e+00 1.14656241e+01 -1.01792361e+01 | 5.69504011e+00 1.14656241e+01 -1.01792361e+01 19 2.34019063e-01 -3.59617926e-01 3.00879692e-01 | 2.34019063e-01 -3.59617926e-01 3.00879692e-01 20 -2.67834957e+00 2.29229422e+00 5.76069476e-01 | -2.67834957e+00 2.29229422e+00 5.76069476e-01 21 3.09886838e+00 -5.95745245e+00 -7.45017349e+00 | 3.09886838e+00 -5.95745245e+00 -7.45017349e+00 22 -2.08182828e-01 3.04447425e-01 4.13377614e-01 | -2.08182828e-01 3.04447425e-01 4.13377614e-01 23 1.55714279e-01 8.63858549e-01 -8.11094387e-01 | 1.55714279e-01 8.63858549e-01 -8.11094387e-01 24 4.63609473e-01 3.04650363e-01 -3.68186023e-01 | 4.63609473e-01 3.04650363e-01 -3.68186023e-01 25 5.66216674e+00 -8.09759329e+00 -1.40810367e+01 | 5.66216674e+00 -8.09759329e+00 -1.40810367e+01 26 2.88104447e+00 1.02241810e+00 -2.33354522e+00 | 2.88104447e+00 1.02241810e+00 -2.33354522e+00 27 -9.10649510e-02 -1.20193908e-01 3.60629818e-01 | -9.10649510e-02 -1.20193908e-01 3.60629818e-01 28 -4.35473113e+00 -5.50656437e-01 -2.03317298e+00 | -4.35473113e+00 -5.50656437e-01 -2.03317298e+00 29 2.86289083e+00 9.97601240e-01 3.57239840e+00 | 2.86289083e+00 9.97601240e-01 3.57239840e+00 30 -8.99270298e+00 7.45710087e+00 1.66388937e+01 | -8.99270298e+00 7.45710087e+00 1.66388937e+01 31 -8.17490329e-02 -5.24595085e-01 7.08930054e-02 | -8.17490329e-02 -5.24595085e-01 7.08930054e-02 32 -3.35907195e-01 -1.71990434e-01 -6.56284639e-01 | -3.35907195e-01 -1.71990434e-01 -6.56284639e-01 33 3.98671034e-01 2.32119828e-01 7.21299073e-01 | 3.98671034e-01 2.32119828e-01 7.21299073e-01 34 -1.76455000e+00 4.13812323e+00 1.58717717e+00 | -1.76455000e+00 4.13812323e+00 1.58717717e+00 35 -1.39175513e+00 -1.13975571e+01 2.50632420e+00 | -1.39175513e+00 -1.13975571e+01 2.50632420e+00 36 2.61542037e-01 2.50583975e-01 -1.79174980e-01 | 2.61542037e-01 2.50583975e-01 -1.79174980e-01 37 8.35462645e-04 -2.84504675e-02 -7.71501954e-03 | 8.35462645e-04 -2.84504675e-02 -7.71501954e-03 38 2.45300641e-01 3.55505270e-02 -3.20449016e-01 | 2.45300641e-01 3.55505270e-02 -3.20449016e-01 39 -1.71599912e+00 -1.23610856e+00 2.12494072e+00 | -1.71599912e+00 -1.23610856e+00 2.12494072e+00 40 3.32308981e+01 -1.93067996e+01 3.53815571e+01 | 3.32308981e+01 -1.93067996e+01 3.53815571e+01 41 -1.44986594e+00 1.74237535e+00 -5.11555998e+00 | -1.44986594e+00 1.74237535e+00 -5.11555998e+00 42 2.24540054e+00 -1.99838317e+00 4.18949018e+00 | 2.24540054e+00 -1.99838317e+00 4.18949018e+00 43 -1.32438689e-01 2.10350344e-01 -2.23210210e-01 | -1.32438689e-01 2.10350344e-01 -2.23210210e-01 44 1.32890652e+00 -2.27690774e+00 4.28339504e+00 | 1.32890652e+00 -2.27690774e+00 4.28339504e+00 45 2.08436862e-02 4.04017345e-01 -2.04222986e-02 | 2.08436862e-02 4.04017345e-01 -2.04222986e-02 46 -7.12702867e-01 9.81935520e-01 -3.61929086e-01 | -7.12702867e-01 9.81935520e-01 -3.61929086e-01 47 -7.20575501e-01 -9.18490048e-01 4.49278065e-01 | -7.20575501e-01 -9.18490048e-01 4.49278065e-01 48 -9.56161650e-01 4.65856357e-01 2.14546954e-01 | -9.56161650e-01 4.65856357e-01 2.14546954e-01 49 -9.69870504e-01 -1.58754120e+00 1.37338147e+00 | -9.69870504e-01 -1.58754120e+00 1.37338147e+00 50 -2.65188840e+00 7.39652629e+00 4.78472222e+00 | -2.65188840e+00 7.39652629e+00 4.78472222e+00 51 -1.20177183e-01 -5.34140423e-01 -2.15897776e-01 | -1.20177183e-01 -5.34140423e-01 -2.15897776e-01 52 1.68253111e+00 1.26575691e+00 -3.14992913e+00 | 1.68253111e+00 1.26575691e+00 -3.14992913e+00 53 2.90426875e-01 4.18235036e-01 6.93523301e-02 | 2.90426875e-01 4.18235036e-01 6.93523301e-02 54 4.17786737e-01 -7.60426191e-02 -1.55621298e-01 | 4.17786737e-01 -7.60426191e-02 -1.55621298e-01 55 1.24862995e-01 -3.05034644e-01 -2.71678934e-01 | 1.24862995e-01 -3.05034644e-01 -2.71678934e-01 56 3.20252316e+00 9.72370176e+00 2.17145573e-01 | 3.20252316e+00 9.72370176e+00 2.17145573e-01 57 -5.96292114e+00 -2.88862485e-01 4.82132271e+00 | -5.96292114e+00 -2.88862485e-01 4.82132271e+00 58 6.08936984e+00 -2.55986211e-02 -4.73112886e+00 | 6.08936984e+00 -2.55986211e-02 -4.73112886e+00 59 -2.46583900e-01 -2.14623719e-01 -8.35056959e-02 | -2.46583900e-01 -2.14623719e-01 -8.35056959e-02 60 -1.98635478e+00 4.40049663e-01 -2.85174278e+00 | -1.98635478e+00 4.40049663e-01 -2.85174278e+00 61 1.97437212e+00 8.44383525e-01 1.86718026e+00 | 1.97437212e+00 8.44383525e-01 1.86718026e+00 62 -1.71071039e+00 -1.91367931e-01 -8.00404475e-01 | -1.71071039e+00 -1.91367931e-01 -8.00404475e-01 63 1.55465271e+00 -5.73963676e-01 4.67220813e-01 | 1.55465271e+00 -5.73963676e-01 4.67220813e-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 = [33, 47, 57, 16, 51, 56, 41, 42, 55, 11, 39, 9, 27, 49, 31, 53, 3, 37, 43, 25, 54, 45, 23, 22, 48, 19, 38, 12, 62, 34, 59, 14, 46, 0, 29, 52, 63, 17, 26, 10, 58, 6, 7, 18, 50, 21, 32, 1, 24, 13, 44, 4, 35, 15, 20, 8, 5, 2, 40, 30, 61, 60, 28, 36] 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)) = -85.77445538630296 V(r_1,...,r_N) = -85.77445538630296 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 4.27549596e-01 -4.42220326e-01 -1.27944282e-01 | 4.27549596e-01 -4.42220326e-01 -1.27944282e-01 1 9.29556181e-01 -2.07476551e-01 -1.68323672e+00 | 9.29556181e-01 -2.07476551e-01 -1.68323672e+00 2 -1.22307707e+00 -7.83654675e-01 7.08374236e-01 | -1.22307707e+00 -7.83654675e-01 7.08374236e-01 3 -1.73319177e+00 -1.23330793e+00 2.92087649e+00 | -1.73319177e+00 -1.23330793e+00 2.92087649e+00 4 -3.31015810e-02 -4.25762689e-01 -8.99406251e-01 | -3.31015810e-02 -4.25762689e-01 -8.99406251e-01 5 -4.24676984e-01 -4.01999844e+00 -1.93956544e+00 | -4.24676984e-01 -4.01999844e+00 -1.93956544e+00 6 -5.00769303e+00 -7.10328884e-02 1.59352026e+00 | -5.00769303e+00 -7.10328884e-02 1.59352026e+00 7 3.88771789e+00 1.60191297e+00 1.42677175e+00 | 3.88771789e+00 1.60191297e+00 1.42677175e+00 8 -2.05753753e+00 -5.94799363e-01 -1.36854638e+00 | -2.05753753e+00 -5.94799363e-01 -1.36854638e+00 9 3.08570449e+00 -3.44538570e+00 -3.09865755e-01 | 3.08570449e+00 -3.44538570e+00 -3.09865755e-01 10 -2.23790370e+00 -4.02070656e+00 -9.31828821e-01 | -2.23790370e+00 -4.02070656e+00 -9.31828821e-01 11 1.81144326e+00 2.90308381e+00 6.63637284e-01 | 1.81144326e+00 2.90308381e+00 6.63637284e-01 12 -1.42329771e+00 -8.60527456e-01 -8.85530773e-01 | -1.42329771e+00 -8.60527456e-01 -8.85530773e-01 13 1.08155656e+00 1.26586074e+00 -3.13438674e-02 | 1.08155656e+00 1.26586074e+00 -3.13438674e-02 14 -4.01242096e+00 4.31546386e-01 -9.77278888e-01 | -4.01242096e+00 4.31546386e-01 -9.77278888e-01 15 2.95886852e+00 2.05039263e+00 3.32390823e+00 | 2.95886852e+00 2.05039263e+00 3.32390823e+00 16 -8.16031850e-02 -9.76499617e-01 -1.10685259e+00 | -8.16031850e-02 -9.76499617e-01 -1.10685259e+00 17 -3.40719187e+00 1.25013417e+00 3.37381489e-01 | -3.40719187e+00 1.25013417e+00 3.37381489e-01 18 -5.06683127e-02 -9.14002299e-01 -5.92600815e-01 | -5.06683127e-02 -9.14002299e-01 -5.92600815e-01 19 -2.53659998e-01 3.25965149e-01 6.88771040e-01 | -2.53659998e-01 3.25965149e-01 6.88771040e-01 20 1.27403387e+00 -3.79456939e+00 -2.65029656e+00 | 1.27403387e+00 -3.79456939e+00 -2.65029656e+00 21 3.94776549e+00 5.25028327e-01 3.28851464e+00 | 3.94776549e+00 5.25028327e-01 3.28851464e+00 22 -5.59027360e-01 2.62294660e-01 5.94990468e-02 | -5.59027360e-01 2.62294660e-01 5.94990468e-02 23 1.39751412e+00 -8.91378365e-01 1.85460034e-01 | 1.39751412e+00 -8.91378365e-01 1.85460034e-01 24 1.62157053e+00 2.48316346e+00 -2.88555365e+00 | 1.62157053e+00 2.48316346e+00 -2.88555365e+00 25 -6.09921393e-01 -1.22825067e+00 4.44646175e-01 | -6.09921393e-01 -1.22825067e+00 4.44646175e-01 26 6.05632942e-01 4.63798071e-02 3.93748332e-01 | 6.05632942e-01 4.63798071e-02 3.93748332e-01 27 -5.31794110e-01 -4.89232749e-01 6.06581452e-01 | -5.31794110e-01 -4.89232749e-01 6.06581452e-01 28 -1.27997291e+00 1.73818039e+00 -1.93145782e-01 | -1.27997291e+00 1.73818039e+00 -1.93145782e-01 29 6.26975803e-01 -9.76216360e-01 -3.52661880e-01 | 6.26975803e-01 -9.76216360e-01 -3.52661880e-01 30 3.92685524e-01 -3.88282717e-01 -2.27108235e-01 | 3.92685524e-01 -3.88282717e-01 -2.27108235e-01 31 8.68460004e-01 3.94499883e-01 2.02953352e+00 | 8.68460004e-01 3.94499883e-01 2.02953352e+00 32 6.95373818e-01 6.56980464e-01 -1.14723084e+00 | 6.95373818e-01 6.56980464e-01 -1.14723084e+00 33 1.12276599e+00 -1.70124467e+00 -1.54286883e+00 | 1.12276599e+00 -1.70124467e+00 -1.54286883e+00 34 -1.12769380e+00 4.13247995e+00 1.64548883e+00 | -1.12769380e+00 4.13247995e+00 1.64548883e+00 35 -4.14259778e-01 -7.99524389e-01 2.35101240e+00 | -4.14259778e-01 -7.99524389e-01 2.35101240e+00 36 2.23963273e-01 -4.26201301e+00 -1.88103873e+00 | 2.23963273e-01 -4.26201301e+00 -1.88103873e+00 37 1.40120288e+00 2.51187435e+00 2.94994866e+00 | 1.40120288e+00 2.51187435e+00 2.94994866e+00 38 -2.56313183e+00 4.64809940e+00 -2.08627209e-01 | -2.56313183e+00 4.64809940e+00 -2.08627209e-01 39 7.81524936e-01 3.27878864e-01 -1.08437406e+00 | 7.81524936e-01 3.27878864e-01 -1.08437406e+00 40 7.21557343e-01 -1.93687404e+00 -1.23759546e+00 | 7.21557343e-01 -1.93687404e+00 -1.23759546e+00 41 1.98460157e+00 -1.54941729e+00 5.14592364e-01 | 1.98460157e+00 -1.54941729e+00 5.14592364e-01 42 3.13211629e+00 1.63530803e+00 -1.09322563e+00 | 3.13211629e+00 1.63530803e+00 -1.09322563e+00 43 2.43844627e+00 -1.15013803e+00 -1.37678010e+00 | 2.43844627e+00 -1.15013803e+00 -1.37678010e+00 44 -2.48629459e+00 -3.03163076e-01 -1.39519214e+00 | -2.48629459e+00 -3.03163076e-01 -1.39519214e+00 45 1.05916626e+00 2.21553524e+00 -2.77388546e-03 | 1.05916626e+00 2.21553524e+00 -2.77388546e-03 46 -2.32536772e+00 1.16740163e+00 4.41178578e+00 | -2.32536772e+00 1.16740163e+00 4.41178578e+00 47 -6.65795275e-01 -1.31963631e+00 1.83313649e+00 | -6.65795275e-01 -1.31963631e+00 1.83313649e+00 48 4.18362351e-01 -7.38435498e-01 -1.71021926e+00 | 4.18362351e-01 -7.38435498e-01 -1.71021926e+00 49 -1.81240523e+00 1.20209565e+00 6.84973994e-01 | -1.81240523e+00 1.20209565e+00 6.84973994e-01 50 -8.45857361e-01 7.95148677e-01 1.59947756e+00 | -8.45857361e-01 7.95148677e-01 1.59947756e+00 51 -9.61622153e-01 -2.10811164e-01 -5.51941295e-01 | -9.61622153e-01 -2.10811164e-01 -5.51941295e-01 52 4.96573495e-01 9.82067797e-02 1.04900712e+00 | 4.96573495e-01 9.82067797e-02 1.04900712e+00 53 1.40850893e-01 2.43191456e-01 -1.29091700e+00 | 1.40850893e-01 2.43191456e-01 -1.29091700e+00 54 -3.22826861e+00 -8.04042596e-01 -1.17708506e+00 | -3.22826861e+00 -8.04042596e-01 -1.17708506e+00 55 4.38210788e+00 8.95920212e-01 7.08660982e-01 | 4.38210788e+00 8.95920212e-01 7.08660982e-01 56 2.05795463e+00 2.06029009e+00 -2.71092058e+00 | 2.05795463e+00 2.06029009e+00 -2.71092058e+00 57 -2.80495869e-01 -1.88749747e+00 -1.85820753e+00 | -2.80495869e-01 -1.88749747e+00 -1.85820753e+00 58 -1.08985713e+00 -2.70479682e-02 -1.06533387e+00 | -1.08985713e+00 -2.70479682e-02 -1.06533387e+00 59 1.07497089e+00 1.48781339e+00 1.65693763e+00 | 1.07497089e+00 1.48781339e+00 1.65693763e+00 60 -2.64183500e+00 2.77190054e+00 -1.55053457e+00 | -2.64183500e+00 2.77190054e+00 -1.55053457e+00 61 -8.49228791e-01 -2.69143396e-02 -8.40305788e-01 | -8.49228791e-01 -2.69143396e-02 -8.40305788e-01 62 -2.77783097e+00 2.28505136e-01 4.52737144e-01 | -2.77783097e+00 2.28505136e-01 4.52737144e-01 63 1.94811006e+00 1.22992356e-01 2.35895560e+00 | 1.94811006e+00 1.22992356e-01 2.35895560e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Ag H Pd (Configuration in file "config-AgHPd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [50, 48, 56, 46, 62, 12, 8, 37, 6, 13, 19, 34, 5, 9, 59, 55, 29, 49, 60, 10, 42, 36, 53, 51, 25, 24, 33, 30, 61, 16, 27, 38, 44, 26, 11, 43, 21, 7, 31, 63, 58, 45, 20, 35, 32, 41, 3, 52, 1, 17, 0, 23, 47, 22, 54, 15, 2, 57, 40, 14, 18, 28, 4, 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)) = -59.168750850112346 V(r_1,...,r_N) = -59.168750850112616 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 -4.77964376e+00 -5.06140014e+00 -3.00412150e+00 | -4.77964376e+00 -5.06140014e+00 -3.00412150e+00 1 9.58634304e-02 9.45525564e-01 8.87876545e+00 | 9.58634304e-02 9.45525564e-01 8.87876545e+00 2 2.33086571e+00 2.55766567e+00 -8.06115010e+00 | 2.33086571e+00 2.55766567e+00 -8.06115010e+00 3 -1.09177042e+00 3.09467544e+00 -5.91348267e+00 | -1.09177042e+00 3.09467544e+00 -5.91348267e+00 4 -2.48014608e+00 -4.03194524e+00 -2.00402653e+00 | -2.48014608e+00 -4.03194524e+00 -2.00402653e+00 5 1.37553272e+00 6.50715036e-01 -6.71160963e+00 | 1.37553272e+00 6.50715036e-01 -6.71160963e+00 6 -2.48819676e+00 -6.60527840e-01 3.35604083e-01 | -2.48819676e+00 -6.60527840e-01 3.35604083e-01 7 -3.17013555e-01 -4.64367271e+00 4.27654543e+00 | -3.17013555e-01 -4.64367271e+00 4.27654543e+00 8 -2.98270682e+00 -3.85806620e-01 -8.21825072e-01 | -2.98270682e+00 -3.85806620e-01 -8.21825072e-01 9 -1.20078879e-01 5.77649799e+00 -1.40052982e+00 | -1.20078879e-01 5.77649799e+00 -1.40052982e+00 10 -1.85903071e+00 -2.59138743e+00 -9.44196372e-01 | -1.85903071e+00 -2.59138743e+00 -9.44196372e-01 11 8.38511330e-01 1.09071549e+00 9.68033790e-01 | 8.38511330e-01 1.09071549e+00 9.68033790e-01 12 2.64099911e+00 -2.81885744e+00 3.81099567e+00 | 2.64099911e+00 -2.81885744e+00 3.81099567e+00 13 6.55598645e+00 -2.62367078e+00 -3.90921798e+00 | 6.55598645e+00 -2.62367078e+00 -3.90921798e+00 14 4.96252205e+00 -3.50909861e+00 4.37403585e+00 | 4.96252205e+00 -3.50909861e+00 4.37403585e+00 15 -2.14103523e+00 4.13914050e+00 -3.12445318e+00 | -2.14103523e+00 4.13914050e+00 -3.12445318e+00 16 -1.74163651e+00 -3.80654706e+00 -1.85686850e+00 | -1.74163651e+00 -3.80654706e+00 -1.85686850e+00 17 7.65944888e-01 5.16206976e+00 1.29673175e+00 | 7.65944888e-01 5.16206976e+00 1.29673175e+00 18 4.52727453e-01 2.14263943e-01 8.41976756e-02 | 4.52727453e-01 2.14263943e-01 8.41976756e-02 19 2.69221090e-01 -1.19906358e+00 8.03910642e-01 | 2.69221090e-01 -1.19906358e+00 8.03910642e-01 20 -6.35018792e-01 3.69544586e+00 -3.89494911e-01 | -6.35018792e-01 3.69544586e+00 -3.89494911e-01 21 -2.11466433e+00 4.55113690e-01 -9.90114351e-01 | -2.11466433e+00 4.55113690e-01 -9.90114351e-01 22 1.50327042e+00 1.54125796e-01 8.07950626e-01 | 1.50327042e+00 1.54125796e-01 8.07950626e-01 23 -5.67510682e+00 1.73859982e+00 -3.96958113e+00 | -5.67510682e+00 1.73859982e+00 -3.96958113e+00 24 9.75153562e-01 7.08409066e-01 -3.15389639e-01 | 9.75153562e-01 7.08409066e-01 -3.15389639e-01 25 -7.40031785e-01 4.64994386e-01 2.69189040e-01 | -7.40031785e-01 4.64994386e-01 2.69189040e-01 26 -1.94822771e-01 -1.17118723e-01 1.02162684e+00 | -1.94822771e-01 -1.17118723e-01 1.02162684e+00 27 -7.36870581e-01 -6.71049201e-01 5.06533125e-01 | -7.36870581e-01 -6.71049201e-01 5.06533125e-01 28 -4.28213532e-01 4.76225566e-01 1.30000501e+00 | -4.28213532e-01 4.76225566e-01 1.30000501e+00 29 -4.42306447e-01 -5.46493357e-01 -1.62716250e-01 | -4.42306447e-01 -5.46493357e-01 -1.62716250e-01 30 3.69193157e+00 2.53128471e+00 -1.53616069e+00 | 3.69193157e+00 2.53128471e+00 -1.53616069e+00 31 3.19345736e-01 -1.09581903e+00 2.70793980e-03 | 3.19345736e-01 -1.09581903e+00 2.70793980e-03 32 -1.41349223e+00 -4.77918562e-01 -1.64257208e+00 | -1.41349223e+00 -4.77918562e-01 -1.64257208e+00 33 3.13168223e-01 3.99723260e+00 3.20287675e+00 | 3.13168223e-01 3.99723260e+00 3.20287675e+00 34 -2.23726084e+00 7.15293933e+00 3.19079016e-01 | -2.23726084e+00 7.15293933e+00 3.19079016e-01 35 -3.81022620e+00 2.86857024e+00 -9.64781409e-01 | -3.81022620e+00 2.86857024e+00 -9.64781409e-01 36 7.30653901e-01 -4.18555388e+00 1.82610925e+00 | 7.30653901e-01 -4.18555388e+00 1.82610925e+00 37 -1.18823960e+00 9.52663176e-02 -4.05016152e-01 | -1.18823960e+00 9.52663176e-02 -4.05016152e-01 38 6.25547441e-01 -2.17105776e-01 -5.52254271e-01 | 6.25547441e-01 -2.17105776e-01 -5.52254271e-01 39 3.10661708e-01 1.37847280e-01 -4.35719636e-01 | 3.10661708e-01 1.37847280e-01 -4.35719636e-01 40 6.08482697e+00 -1.14203048e+00 6.23219259e+00 | 6.08482697e+00 -1.14203048e+00 6.23219259e+00 41 -6.49789133e-01 -7.81650879e-01 -5.85279684e-01 | -6.49789133e-01 -7.81650879e-01 -5.85279684e-01 42 -3.98518118e+00 -1.26029765e+00 7.37774249e+00 | -3.98518118e+00 -1.26029765e+00 7.37774249e+00 43 -1.19653474e+00 4.82976776e-01 5.77368971e-02 | -1.19653474e+00 4.82976776e-01 5.77368971e-02 44 -3.13852119e-01 8.94145657e-01 -6.05870086e-01 | -3.13852119e-01 8.94145657e-01 -6.05870086e-01 45 -2.06663914e-01 1.60706915e-01 -2.57175580e-01 | -2.06663914e-01 1.60706915e-01 -2.57175580e-01 46 4.81717056e+00 -1.63084110e+00 3.87428168e-01 | 4.81717056e+00 -1.63084110e+00 3.87428168e-01 47 -8.96299745e-01 -2.66183403e-01 8.05777548e-02 | -8.96299745e-01 -2.66183403e-01 8.05777548e-02 48 -4.72779897e+00 -2.84818884e+00 -6.75235847e+00 | -4.72779897e+00 -2.84818884e+00 -6.75235847e+00 49 4.87646084e+00 1.26294584e+00 6.96552785e+00 | 4.87646084e+00 1.26294584e+00 6.96552785e+00 50 4.70031476e+00 -2.27270798e-01 4.24946134e+00 | 4.70031476e+00 -2.27270798e-01 4.24946134e+00 51 7.15279462e-01 -8.09972381e-01 3.31563016e-01 | 7.15279462e-01 -8.09972381e-01 3.31563016e-01 52 -9.39817229e-01 -1.48795255e+00 -2.91514024e+00 | -9.39817229e-01 -1.48795255e+00 -2.91514024e+00 53 1.76052980e+00 9.93958406e-01 2.05559373e+00 | 1.76052980e+00 9.93958406e-01 2.05559373e+00 54 7.02517940e-01 6.63978220e-01 5.22949559e-01 | 7.02517940e-01 6.63978220e-01 5.22949559e-01 55 1.01517276e-01 -1.18562157e+00 -1.47366240e+00 | 1.01517276e-01 -1.18562157e+00 -1.47366240e+00 56 -4.00626159e-01 -1.86739010e+00 1.23593985e+00 | -4.00626159e-01 -1.86739010e+00 1.23593985e+00 57 3.00471648e+00 -8.35553596e-02 1.34685905e+00 | 3.00471648e+00 -8.35553596e-02 1.34685905e+00 58 -1.89626189e+00 4.84928714e-02 -1.08706616e+00 | -1.89626189e+00 4.84928714e-02 -1.08706616e+00 59 -8.26481943e-01 -4.94571107e-01 7.49925325e-01 | -8.26481943e-01 -4.94571107e-01 7.49925325e-01 60 -2.76571937e+00 -3.28048711e+00 -8.26627128e+00 | -2.76571937e+00 -3.28048711e+00 -8.26627128e+00 61 2.63862915e+00 3.77492212e+00 6.49085963e+00 | 2.63862915e+00 3.77492212e+00 6.49085963e+00 62 -1.45928723e+00 -9.42733329e-01 -6.52670044e-01 | -1.45928723e+00 -9.42733329e-01 -6.52670044e-01 63 1.72195626e+00 5.62331774e-01 -4.58479373e-01 | 1.72195626e+00 5.62331774e-01 -4.58479373e-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.