Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2019-07-11 07:55:26) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_2008PairMorse_PdAgH__MO_108983864770_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)) = 83.7343263776782 V(r_1,...,r_N) = 83.7343263776784 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 -5.67934610e+00 -2.76364500e+00 -6.52518600e-01 | -5.67934610e+00 -2.76364500e+00 -6.52518600e-01 1 -5.95626879e+00 -8.54355596e+00 2.96126426e+00 | -5.95626879e+00 -8.54355596e+00 2.96126426e+00 2 2.99419598e+00 1.13175758e+01 -1.33522858e+01 | 2.99419598e+00 1.13175758e+01 -1.33522858e+01 3 1.30667217e+00 5.58860709e+00 -7.62649684e+00 | 1.30667217e+00 5.58860709e+00 -7.62649684e+00 4 -5.81723320e+00 -1.10896396e+01 5.12093021e+00 | -5.81723320e+00 -1.10896396e+01 5.12093021e+00 5 8.69096087e+00 2.46738245e+00 4.50514416e+00 | 8.69096087e+00 2.46738245e+00 4.50514416e+00 6 -1.13625705e+00 -1.67230793e+00 -1.55501293e+00 | -1.13625705e+00 -1.67230793e+00 -1.55501293e+00 7 -9.22119925e+00 2.61684344e+01 -1.58836390e+01 | -9.22119925e+00 2.61684344e+01 -1.58836390e+01 8 -8.69590062e+00 -4.54799899e+00 -1.24438980e+01 | -8.69590062e+00 -4.54799899e+00 -1.24438980e+01 9 1.74650154e-01 5.36926596e+00 9.76898362e+00 | 1.74650154e-01 5.36926596e+00 9.76898362e+00 10 -4.27472864e+00 -3.76109720e+00 -8.62474336e+00 | -4.27472864e+00 -3.76109720e+00 -8.62474336e+00 11 8.01683988e+00 5.56116860e+00 5.21443623e+00 | 8.01683988e+00 5.56116860e+00 5.21443623e+00 12 1.50417241e+00 -8.36796843e+00 1.11506960e+00 | 1.50417241e+00 -8.36796843e+00 1.11506960e+00 13 3.03861999e+01 -4.41408014e+00 -1.58030898e+01 | 3.03861999e+01 -4.41408014e+00 -1.58030898e+01 14 -2.16387100e-01 -2.00083191e+00 -2.36813671e+00 | -2.16387100e-01 -2.00083191e+00 -2.36813671e+00 15 5.25816393e+00 1.37297226e+00 5.24650647e+00 | 5.25816393e+00 1.37297226e+00 5.24650647e+00 16 -6.99266988e+00 -4.10590083e+00 -5.76701683e+00 | -6.99266988e+00 -4.10590083e+00 -5.76701683e+00 17 5.72218168e+00 4.11824718e+00 5.16269442e+00 | 5.72218168e+00 4.11824718e+00 5.16269442e+00 18 -1.45730291e+00 -2.46946630e+00 -3.51192057e+00 | -1.45730291e+00 -2.46946630e+00 -3.51192057e+00 19 -2.07443292e+01 1.57355622e+01 -1.13672404e+01 | -2.07443292e+01 1.57355622e+01 -1.13672404e+01 20 -9.37120509e+00 -1.59868825e+00 -5.32539882e+00 | -9.37120509e+00 -1.59868825e+00 -5.32539882e+00 21 1.54973105e+01 8.06573611e+00 3.71815039e+00 | 1.54973105e+01 8.06573611e+00 3.71815039e+00 22 -4.51579501e+00 -6.74768362e+00 -1.16297887e+01 | -4.51579501e+00 -6.74768362e+00 -1.16297887e+01 23 3.87959883e+00 9.40272639e+00 9.68194144e+00 | 3.87959883e+00 9.40272639e+00 9.68194144e+00 24 -5.83785670e+00 -1.98443122e+00 -5.01549266e+00 | -5.83785670e+00 -1.98443122e+00 -5.01549266e+00 25 -3.85177441e+00 1.19790356e+01 -4.08306244e+00 | -3.85177441e+00 1.19790356e+01 -4.08306244e+00 26 -6.56551804e-01 3.63238442e-01 -2.79507439e-01 | -6.56551804e-01 3.63238442e-01 -2.79507439e-01 27 -2.34781564e-01 -5.90914522e-01 7.22619319e-01 | -2.34781564e-01 -5.90914522e-01 7.22619319e-01 28 4.42958633e+00 -1.32803057e+01 7.65945131e+00 | 4.42958633e+00 -1.32803057e+01 7.65945131e+00 29 4.90422084e+00 3.03347745e+00 3.76287234e+00 | 4.90422084e+00 3.03347745e+00 3.76287234e+00 30 2.00157918e+01 -1.10728006e+01 1.06792226e+01 | 2.00157918e+01 -1.10728006e+01 1.06792226e+01 31 -1.30201398e+01 6.53242946e+00 -6.17127967e+00 | -1.30201398e+01 6.53242946e+00 -6.17127967e+00 32 -7.02690508e+00 -6.65768563e+00 -7.36006058e+00 | -7.02690508e+00 -6.65768563e+00 -7.36006058e+00 33 4.65779735e+00 6.10381274e+00 5.35000060e+00 | 4.65779735e+00 6.10381274e+00 5.35000060e+00 34 1.27228431e+01 -2.79866224e+01 1.31000449e+01 | 1.27228431e+01 -2.79866224e+01 1.31000449e+01 35 -3.17949343e+00 -1.55073582e+01 1.17203829e+01 | -3.17949343e+00 -1.55073582e+01 1.17203829e+01 36 5.46899863e-01 -2.08350270e+00 2.21129327e+00 | 5.46899863e-01 -2.08350270e+00 2.21129327e+00 37 -6.69752087e+00 -9.27003283e+00 6.74928484e+00 | -6.69752087e+00 -9.27003283e+00 6.74928484e+00 38 -7.82347315e+00 -6.45187639e+00 -7.39597579e+00 | -7.82347315e+00 -6.45187639e+00 -7.39597579e+00 39 -4.41770034e+00 -5.24388857e+00 1.42443829e+01 | -4.41770034e+00 -5.24388857e+00 1.42443829e+01 40 -5.25537408e+00 -2.94405043e+00 -2.85787951e+00 | -5.25537408e+00 -2.94405043e+00 -2.85787951e+00 41 -7.14139189e+00 1.97042514e+01 -7.64830640e+00 | -7.14139189e+00 1.97042514e+01 -7.64830640e+00 42 -2.60516670e+01 3.72742679e+00 1.26190112e+01 | -2.60516670e+01 3.72742679e+00 1.26190112e+01 43 2.60966676e+00 7.21472310e+00 5.12344415e+00 | 2.60966676e+00 7.21472310e+00 5.12344415e+00 44 1.26896593e+01 -2.09525884e+01 1.05053762e+01 | 1.26896593e+01 -2.09525884e+01 1.05053762e+01 45 -9.98758575e-02 3.77195625e-01 -1.89043906e-03 | -9.98758575e-02 3.77195625e-01 -1.89043906e-03 46 2.93744803e+00 1.53163309e+00 -6.64253723e+00 | 2.93744803e+00 1.53163309e+00 -6.64253723e+00 47 2.54889300e+00 1.01464619e+01 3.79852095e+00 | 2.54889300e+00 1.01464619e+01 3.79852095e+00 48 -7.85917535e+00 2.12819826e+00 4.77663389e+00 | -7.85917535e+00 2.12819826e+00 4.77663389e+00 49 1.21636752e+00 -4.05528558e+00 -2.72258309e+00 | 1.21636752e+00 -4.05528558e+00 -2.72258309e+00 50 -5.56598826e+00 -9.85651768e+00 -1.01332148e+01 | -5.56598826e+00 -9.85651768e+00 -1.01332148e+01 51 6.37560524e+00 1.14739995e+01 9.71100090e+00 | 6.37560524e+00 1.14739995e+01 9.71100090e+00 52 9.49886611e+00 1.24260596e+01 -7.23419010e+00 | 9.49886611e+00 1.24260596e+01 -7.23419010e+00 53 -6.87682306e-01 -2.41829928e-01 4.20628173e+00 | -6.87682306e-01 -2.41829928e-01 4.20628173e+00 54 -3.06259442e+00 1.74255049e+00 5.99576477e+00 | -3.06259442e+00 1.74255049e+00 5.99576477e+00 55 7.50460903e-02 -7.87732851e-01 -8.33889607e-01 | 7.50460903e-02 -7.87732851e-01 -8.33889607e-01 56 4.73246025e+00 1.16536835e+01 -7.58316961e+00 | 4.73246025e+00 1.16536835e+01 -7.58316961e+00 57 3.16620198e+00 -1.63363968e+01 -2.46402479e+01 | 3.16620198e+00 -1.63363968e+01 -2.46402479e+01 58 1.17288673e+01 -6.78347440e+00 3.84139166e+00 | 1.17288673e+01 -6.78347440e+00 3.84139166e+00 59 3.24791795e+00 1.67294367e+00 4.87815534e+00 | 3.24791795e+00 1.67294367e+00 4.87815534e+00 60 6.33021795e+00 -4.40725370e+00 1.07118314e+00 | 6.33021795e+00 -4.40725370e+00 1.07118314e+00 61 2.66700705e+00 1.91828694e+00 3.62083231e+00 | 2.66700705e+00 1.91828694e+00 3.62083231e+00 62 -9.40151666e+00 1.84979421e+01 1.61427426e+01 | -9.40151666e+00 1.84979421e+01 1.61427426e+01 63 1.41777587e+00 1.18238464e+00 1.52945898e+00 | 1.41777587e+00 1.18238464e+00 1.52945898e+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 = [20, 55, 11, 29, 46, 8, 44, 54, 5, 23, 24, 2, 50, 36, 58, 51, 32, 34, 28, 31, 0, 33, 45, 9, 10, 39, 43, 40, 18, 3, 48, 19, 16, 21, 17, 57, 13, 60, 52, 25, 27, 47, 49, 26, 6, 22, 4, 41, 30, 42, 12, 15, 38, 61, 7, 1, 62, 35, 14, 59, 37, 53, 56, 63] 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)) = -14.63377411522333 V(r_1,...,r_N) = -14.633774115223282 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 -1.22087652e+01 -2.20415478e+01 -1.75073737e+01 | -1.22087652e+01 -2.20415478e+01 -1.75073737e+01 1 1.03964457e+01 2.00542532e+01 1.88330977e+01 | 1.03964457e+01 2.00542532e+01 1.88330977e+01 2 -6.16969072e+00 -2.96495689e+00 -7.49885113e+00 | -6.16969072e+00 -2.96495689e+00 -7.49885113e+00 3 -1.06380357e+01 7.71534146e+00 -1.24809936e+01 | -1.06380357e+01 7.71534146e+00 -1.24809936e+01 4 -8.08338047e-01 -1.93537529e+00 -1.04019350e+00 | -8.08338047e-01 -1.93537529e+00 -1.04019350e+00 5 -5.51856618e+00 4.52936479e-01 -1.80260435e+01 | -5.51856618e+00 4.52936479e-01 -1.80260435e+01 6 -1.11321860e+00 3.66693745e-01 7.00291396e-01 | -1.11321860e+00 3.66693745e-01 7.00291396e-01 7 -1.12777015e+00 1.10916858e+00 -6.52187535e-02 | -1.12777015e+00 1.10916858e+00 -6.52187535e-02 8 -1.06952117e+00 1.43519858e-01 -1.60219352e-01 | -1.06952117e+00 1.43519858e-01 -1.60219352e-01 9 -1.08919021e+01 1.16751709e+01 -1.99988682e+00 | -1.08919021e+01 1.16751709e+01 -1.99988682e+00 10 -2.66268742e-01 -2.21468193e-02 7.21735246e-01 | -2.66268742e-01 -2.21468193e-02 7.21735246e-01 11 -5.74212528e-02 -1.11509589e+00 -2.08804967e-01 | -5.74212528e-02 -1.11509589e+00 -2.08804967e-01 12 1.12652957e+01 -9.93342050e+00 3.94731203e+00 | 1.12652957e+01 -9.93342050e+00 3.94731203e+00 13 2.94545561e+01 -2.68318277e+00 -1.50069386e+01 | 2.94545561e+01 -2.68318277e+00 -1.50069386e+01 14 1.61062774e+01 -9.23467708e+00 1.37255226e+01 | 1.61062774e+01 -9.23467708e+00 1.37255226e+01 15 1.69169908e+00 2.42102395e+00 -3.93197645e+00 | 1.69169908e+00 2.42102395e+00 -3.93197645e+00 16 9.41559532e-02 -8.73783376e-01 1.42400508e-02 | 9.41559532e-02 -8.73783376e-01 1.42400508e-02 17 -1.19458833e+00 2.82182093e+00 -3.78738420e-01 | -1.19458833e+00 2.82182093e+00 -3.78738420e-01 18 -3.32628313e-01 -4.36572603e-01 1.59975099e-01 | -3.32628313e-01 -4.36572603e-01 1.59975099e-01 19 3.79337524e-01 -4.53086972e-01 7.48927382e-01 | 3.79337524e-01 -4.53086972e-01 7.48927382e-01 20 -4.35411758e+00 -2.94397229e+00 1.33864941e+00 | -4.35411758e+00 -2.94397229e+00 1.33864941e+00 21 -6.06982253e-01 5.44259640e+00 2.29033450e+00 | -6.06982253e-01 5.44259640e+00 2.29033450e+00 22 1.44740888e+00 2.32485299e-01 5.70744613e-01 | 1.44740888e+00 2.32485299e-01 5.70744613e-01 23 -1.36215885e+01 1.03874249e+01 -1.15689291e+01 | -1.36215885e+01 1.03874249e+01 -1.15689291e+01 24 6.10626660e+00 3.64897805e+00 -6.99773122e-01 | 6.10626660e+00 3.64897805e+00 -6.99773122e-01 25 -3.52882973e-01 1.36210194e+00 -5.40022591e-01 | -3.52882973e-01 1.36210194e+00 -5.40022591e-01 26 -7.75081967e-01 -7.49775498e-01 1.63283029e+00 | -7.75081967e-01 -7.49775498e-01 1.63283029e+00 27 -8.49472364e-01 1.13261378e-01 2.98201930e-01 | -8.49472364e-01 1.13261378e-01 2.98201930e-01 28 -6.67840858e-01 2.99373723e-01 1.34010911e+00 | -6.67840858e-01 2.99373723e-01 1.34010911e+00 29 -7.74864146e-01 -1.00125677e+00 2.65723357e-01 | -7.74864146e-01 -1.00125677e+00 2.65723357e-01 30 3.55175229e+00 1.38721605e+00 -8.42218611e-01 | 3.55175229e+00 1.38721605e+00 -8.42218611e-01 31 -2.88431747e-02 -1.17842538e+00 3.49634463e-03 | -2.88431747e-02 -1.17842538e+00 3.49634463e-03 32 -2.05731499e+00 -1.15560727e+00 -2.15883943e+00 | -2.05731499e+00 -1.15560727e+00 -2.15883943e+00 33 2.13125864e-01 3.62184039e+00 4.10095085e+00 | 2.13125864e-01 3.62184039e+00 4.10095085e+00 34 -3.57546492e+00 6.94949785e+00 3.17348931e+00 | -3.57546492e+00 6.94949785e+00 3.17348931e+00 35 -1.21368782e+00 1.53565293e+00 1.38512285e+00 | -1.21368782e+00 1.53565293e+00 1.38512285e+00 36 1.88658392e+00 -2.44025404e+00 9.83282400e-01 | 1.88658392e+00 -2.44025404e+00 9.83282400e-01 37 2.21506342e-01 -1.53667088e-01 -7.86079604e-01 | 2.21506342e-01 -1.53667088e-01 -7.86079604e-01 38 6.39362485e-01 -5.83041158e-02 -3.90021778e-01 | 6.39362485e-01 -5.83041158e-02 -3.90021778e-01 39 -1.89229583e-01 9.23288232e-03 -2.42063074e-01 | -1.89229583e-01 9.23288232e-03 -2.42063074e-01 40 1.34905693e+01 -5.16537860e+00 1.47727715e+01 | 1.34905693e+01 -5.16537860e+00 1.47727715e+01 41 -2.05145291e+00 -2.21552969e+00 -5.44262387e+00 | -2.05145291e+00 -2.21552969e+00 -5.44262387e+00 42 -2.79292461e+01 -1.87353558e+00 1.79369327e+01 | -2.79292461e+01 -1.87353558e+00 1.79369327e+01 43 -1.09946716e+00 6.10233307e-01 -1.09993210e-01 | -1.09946716e+00 6.10233307e-01 -1.09993210e-01 44 6.13297348e+00 -4.02540056e+00 2.67010764e+00 | 6.13297348e+00 -4.02540056e+00 2.67010764e+00 45 -3.89394013e-01 5.27051033e-02 -2.94557282e-01 | -3.89394013e-01 5.27051033e-02 -2.94557282e-01 46 -4.00901307e+00 6.15998716e+00 1.84287282e+00 | -4.00901307e+00 6.15998716e+00 1.84287282e+00 47 -5.17424803e+00 -3.13053561e+00 2.51775891e+00 | -5.17424803e+00 -3.13053561e+00 2.51775891e+00 48 -2.07070588e+01 -1.10533182e+01 -2.39196001e+01 | -2.07070588e+01 -1.10533182e+01 -2.39196001e+01 49 2.24025228e+01 9.23991561e+00 2.33603258e+01 | 2.24025228e+01 9.23991561e+00 2.33603258e+01 50 1.04656122e+01 -1.19099541e+01 7.28109005e+00 | 1.04656122e+01 -1.19099541e+01 7.28109005e+00 51 2.49696079e+00 1.06175515e+00 3.71987997e+00 | 2.49696079e+00 1.06175515e+00 3.71987997e+00 52 -2.53896083e-01 -2.18593616e+00 -3.42084451e+00 | -2.53896083e-01 -2.18593616e+00 -3.42084451e+00 53 9.68107020e-01 1.65950265e+00 2.06064769e+00 | 9.68107020e-01 1.65950265e+00 2.06064769e+00 54 -1.42451919e-02 7.78783074e-01 8.84797370e-01 | -1.42451919e-02 7.78783074e-01 8.84797370e-01 55 2.42739888e-01 -7.24522975e-01 -1.09106441e+00 | 2.42739888e-01 -7.24522975e-01 -1.09106441e+00 56 -9.23679697e-01 1.11735705e+00 2.07424597e+00 | -9.23679697e-01 1.11735705e+00 2.07424597e+00 57 4.05682957e+00 -4.82891307e+00 -2.19625925e+00 | 4.05682957e+00 -4.82891307e+00 -2.19625925e+00 58 -1.53337557e+00 -9.70242817e-01 -2.12458993e+00 | -1.53337557e+00 -9.70242817e-01 -2.12458993e+00 59 1.26443416e-01 2.95700574e-01 1.15404305e+00 | 1.26443416e-01 2.95700574e-01 1.15404305e+00 60 2.05933550e+00 1.44948090e+00 -7.95010626e+00 | 2.05933550e+00 1.44948090e+00 -7.95010626e+00 61 2.17563707e+00 2.06456393e+00 3.43956846e+00 | 2.17563707e+00 2.06456393e+00 3.43956846e+00 62 -3.75805006e+00 3.38090173e+00 2.35646611e+00 | -3.75805006e+00 3.38090173e+00 2.35646611e+00 63 2.35707496e-01 -1.62101264e-01 -2.22719631e-01 | 2.35707496e-01 -1.62101264e-01 -2.22719631e-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. === Verification check vc-permutation-symmetry end (2019-07-11 07:55:27) ===