!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 Supported species : Ag Al Au Cu Ni Pd Pt 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 = [7, 6, 20, 18, 15, 44, 1, 0, 31, 32, 49, 27, 46, 57, 38, 4, 34, 24, 3, 29, 2, 35, 25, 52, 17, 22, 47, 11, 60, 19, 41, 8, 9, 51, 16, 21, 43, 48, 14, 61, 45, 30, 54, 36, 5, 40, 12, 26, 37, 10, 62, 33, 23, 59, 42, 56, 55, 13, 63, 53, 28, 39, 50, 58] 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)) = 252.4147894797886 V(r_1,...,r_N) = 252.4147894797888 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 -7.68462755e+00 -5.25713011e+00 -6.76597111e+00 | -7.68462755e+00 -5.25713011e+00 -6.76597111e+00 1 -1.79114825e+01 -5.33354717e+01 3.98706698e+01 | -1.79114825e+01 -5.33354717e+01 3.98706698e+01 2 -2.65440017e+00 2.08762808e+01 -6.79789207e+01 | -2.65440017e+00 2.08762808e+01 -6.79789207e+01 3 2.32300207e+01 3.55540385e+01 2.49854020e+01 | 2.32300207e+01 3.55540385e+01 2.49854020e+01 4 -2.71625194e+00 -9.65320304e+00 -7.55489337e+00 | -2.71625194e+00 -9.65320304e+00 -7.55489337e+00 5 9.05020901e+00 3.14891493e+00 5.39741350e+00 | 9.05020901e+00 3.14891493e+00 5.39741350e+00 6 -3.84616127e+00 -2.44530760e+00 -2.92581318e+00 | -3.84616127e+00 -2.44530760e+00 -2.92581318e+00 7 -5.18978043e+01 1.36198972e+02 -8.09644589e+01 | -5.18978043e+01 1.36198972e+02 -8.09644589e+01 8 -8.03051548e+00 -2.52846835e+00 -8.11565866e+00 | -8.03051548e+00 -2.52846835e+00 -8.11565866e+00 9 -2.89196751e+01 2.09464230e+01 -1.46380403e+01 | -2.89196751e+01 2.09464230e+01 -1.46380403e+01 10 -5.14629929e+00 -8.07199590e+00 -6.18560964e+00 | -5.14629929e+00 -8.07199590e+00 -6.18560964e+00 11 6.98028570e+00 9.72323868e+00 3.12096782e+00 | 6.98028570e+00 9.72323868e+00 3.12096782e+00 12 3.12696024e+01 -2.19617347e+01 2.14088831e+01 | 3.12696024e+01 -2.19617347e+01 2.14088831e+01 13 7.63274772e+01 -6.23675752e+01 -2.00267530e+01 | 7.63274772e+01 -6.23675752e+01 -2.00267530e+01 14 2.09350498e+00 8.32758446e-01 -5.52248894e+00 | 2.09350498e+00 8.32758446e-01 -5.52248894e+00 15 1.38763208e+01 -7.29626471e-01 -7.20250040e-01 | 1.38763208e+01 -7.29626471e-01 -7.20250040e-01 16 -2.02320295e+00 -1.69981376e+00 -8.75674301e-01 | -2.02320295e+00 -1.69981376e+00 -8.75674301e-01 17 -8.29605555e+00 -2.11688549e+01 2.15121363e+01 | -8.29605555e+00 -2.11688549e+01 2.15121363e+01 18 9.31910188e+00 2.24584808e+01 -2.17353016e+01 | 9.31910188e+00 2.24584808e+01 -2.17353016e+01 19 -9.83735124e+01 6.07436545e+01 -6.60532382e+01 | -9.83735124e+01 6.07436545e+01 -6.60532382e+01 20 -3.57903526e+01 -2.02981199e+01 -2.30593278e+01 | -3.57903526e+01 -2.02981199e+01 -2.30593278e+01 21 4.08030406e+01 2.93573969e+01 1.94952193e+01 | 4.08030406e+01 2.93573969e+01 1.94952193e+01 22 -4.24518850e+00 -2.98335173e+00 -4.85173663e+00 | -4.24518850e+00 -2.98335173e+00 -4.85173663e+00 23 8.97270771e-01 5.88170048e+00 3.27266100e+00 | 8.97270771e-01 5.88170048e+00 3.27266100e+00 24 -4.84574946e-01 -2.06568099e-01 5.51612165e-01 | -4.84574946e-01 -2.06568099e-01 5.51612165e-01 25 -3.22606479e+01 3.37521953e+01 -2.91873019e+01 | -3.22606479e+01 3.37521953e+01 -2.91873019e+01 26 -3.71477713e+00 -3.82081255e-01 -2.84976505e+00 | -3.71477713e+00 -3.82081255e-01 -2.84976505e+00 27 3.19341634e+00 9.22949747e-01 2.70810704e+00 | 3.19341634e+00 9.22949747e-01 2.70810704e+00 28 2.55785282e+01 -4.15825225e+01 2.61270837e+01 | 2.55785282e+01 -4.15825225e+01 2.61270837e+01 29 7.41196381e+00 6.70187905e+00 3.47005677e+00 | 7.41196381e+00 6.70187905e+00 3.47005677e+00 30 9.72959200e+01 -5.92015964e+01 6.33100022e+01 | 9.72959200e+01 -5.92015964e+01 6.33100022e+01 31 -4.48817616e+01 1.80080688e+01 -2.52136112e+01 | -4.48817616e+01 1.80080688e+01 -2.52136112e+01 32 -9.23595363e+00 -6.51721556e-01 -1.74817788e+00 | -9.23595363e+00 -6.51721556e-01 -1.74817788e+00 33 -1.80824610e+01 1.57476347e+01 -8.35320281e+00 | -1.80824610e+01 1.57476347e+01 -8.35320281e+00 34 5.64620493e+01 -1.43968629e+02 7.91753955e+01 | 5.64620493e+01 -1.43968629e+02 7.91753955e+01 35 -8.14110872e+00 -1.48171204e+01 1.05238375e+01 | -8.14110872e+00 -1.48171204e+01 1.05238375e+01 36 1.76610902e+01 -1.54757879e+01 1.34140317e+01 | 1.76610902e+01 -1.54757879e+01 1.34140317e+01 37 -7.57896093e+00 -7.09118001e+00 5.19563776e+00 | -7.57896093e+00 -7.09118001e+00 5.19563776e+00 38 -2.00493840e+01 -1.21627983e+01 -1.52786219e+01 | -2.00493840e+01 -1.21627983e+01 -1.52786219e+01 39 -1.89049791e+01 -2.00823570e+01 3.87983065e+01 | -1.89049791e+01 -2.00823570e+01 3.87983065e+01 40 2.13192897e+00 -2.92044902e+00 3.12573299e+00 | 2.13192897e+00 -2.92044902e+00 3.12573299e+00 41 -4.22049058e+01 7.19852772e+01 -5.45596916e+01 | -4.22049058e+01 7.19852772e+01 -5.45596916e+01 42 -7.81557532e+01 5.54022548e+01 1.48832541e+01 | -7.81557532e+01 5.54022548e+01 1.48832541e+01 43 5.10324213e+00 1.01923269e+01 9.14112973e+00 | 5.10324213e+00 1.01923269e+01 9.14112973e+00 44 5.02232804e+01 -8.25303138e+01 4.16497435e+01 | 5.02232804e+01 -8.25303138e+01 4.16497435e+01 45 2.17298953e-02 8.81228158e-01 5.77174944e-01 | 2.17298953e-02 8.81228158e-01 5.77174944e-01 46 -8.80171722e+00 1.51679123e+00 -6.58462483e+00 | -8.80171722e+00 1.51679123e+00 -6.58462483e+00 47 8.20637017e+00 1.52081596e+01 1.42972925e+01 | 8.20637017e+00 1.52081596e+01 1.42972925e+01 48 -2.17628235e+01 -2.36686654e+01 -1.74223380e+01 | -2.17628235e+01 -2.36686654e+01 -1.74223380e+01 49 1.44585311e+01 2.69294051e+01 2.21083318e+01 | 1.44585311e+01 2.69294051e+01 2.21083318e+01 50 -2.00766352e+01 -3.30458920e+01 -2.82546603e+01 | -2.00766352e+01 -3.30458920e+01 -2.82546603e+01 51 2.22394422e+01 3.08537408e+01 3.00044186e+01 | 2.22394422e+01 3.08537408e+01 3.00044186e+01 52 3.28908810e+01 3.66633474e+01 -2.23841299e+01 | 3.28908810e+01 3.66633474e+01 -2.23841299e+01 53 3.83488167e+00 9.22564163e-01 1.76645454e+00 | 3.83488167e+00 9.22564163e-01 1.76645454e+00 54 -4.40934234e-01 2.04231103e+00 2.01711791e+00 | -4.40934234e-01 2.04231103e+00 2.01711791e+00 55 -2.90513151e-01 -4.89399909e-01 -6.85542635e-01 | -2.90513151e-01 -4.89399909e-01 -6.85542635e-01 56 1.10109183e+00 1.05715776e+01 -1.73409923e+00 | 1.10109183e+00 1.05715776e+01 -1.73409923e+00 57 4.57659425e+01 -7.13360844e+01 -8.75950256e+01 | 4.57659425e+01 -7.13360844e+01 -8.75950256e+01 58 4.65981314e+01 -1.66861788e+01 2.86132396e+01 | 4.65981314e+01 -1.66861788e+01 2.86132396e+01 59 -1.29173754e+00 -6.69528227e-01 -2.38791813e-02 | -1.29173754e+00 -6.69528227e-01 -2.38791813e-02 60 -2.07488035e+01 -7.00866896e+00 -1.88017295e+01 | -2.07488035e+01 -7.00866896e+00 -1.88017295e+01 61 2.28762283e+01 6.28827094e+00 2.06432779e+01 | 2.28762283e+01 6.28827094e+00 2.06432779e+01 62 -4.28510996e+01 7.66242878e+01 8.81692279e+01 | -4.28510996e+01 7.66242878e+01 8.81692279e+01 63 5.93577810e-01 -4.57932655e-01 -6.83281998e-01 | 5.93577810e-01 -4.57932655e-01 -6.83281998e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [12, 22, 13, 6, 23, 24, 3, 30, 36, 54, 42, 52, 0, 2, 62, 38, 32, 40, 25, 44, 28, 29, 1, 4, 5, 18, 48, 49, 20, 21, 7, 55, 16, 47, 53, 51, 8, 39, 15, 37, 17, 63, 10, 58, 19, 57, 61, 33, 26, 27, 56, 35, 11, 34, 9, 31, 50, 45, 43, 60, 59, 46, 14, 41] 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)) = -54.61097213057074 V(r_1,...,r_N) = -54.61097213057073 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 -1.60618751e+01 -1.16537134e+01 -2.34414272e+01 | -1.60618751e+01 -1.16537134e+01 -2.34414272e+01 1 1.69342397e+01 9.81569323e+00 2.07893034e+01 | 1.69342397e+01 9.81569323e+00 2.07893034e+01 2 -2.75064594e+00 -4.80374556e+00 -2.81075059e+00 | -2.75064594e+00 -4.80374556e+00 -2.81075059e+00 3 1.73525920e+00 4.42324893e+00 9.73092074e-01 | 1.73525920e+00 4.42324893e+00 9.73092074e-01 4 1.16338070e+00 -7.15939892e-01 9.39099599e-01 | 1.16338070e+00 -7.15939892e-01 9.39099599e-01 5 9.81352838e+00 -5.75018056e+00 -5.61064240e+00 | 9.81352838e+00 -5.75018056e+00 -5.61064240e+00 6 -1.95518387e+00 2.75283277e+00 1.90511056e+00 | -1.95518387e+00 2.75283277e+00 1.90511056e+00 7 -3.55407954e+00 4.96189112e+00 -2.54310130e+00 | -3.55407954e+00 4.96189112e+00 -2.54310130e+00 8 -4.50514413e+00 -2.23227273e+01 -9.40706664e+00 | -4.50514413e+00 -2.23227273e+01 -9.40706664e+00 9 1.53748941e+00 2.18594992e+01 1.05529222e+01 | 1.53748941e+00 2.18594992e+01 1.05529222e+01 10 7.80659997e-01 3.79271932e-01 -1.28659778e+00 | 7.80659997e-01 3.79271932e-01 -1.28659778e+00 11 8.99809818e-01 1.02077959e+00 9.99258388e-01 | 8.99809818e-01 1.02077959e+00 9.99258388e-01 12 1.75203216e-01 -7.74532911e-01 -1.15065430e-01 | 1.75203216e-01 -7.74532911e-01 -1.15065430e-01 13 1.79358229e+00 -5.28293312e+00 -7.80913621e+00 | 1.79358229e+00 -5.28293312e+00 -7.80913621e+00 14 -1.10082266e+01 -9.27379624e-01 -2.06425336e+00 | -1.10082266e+01 -9.27379624e-01 -2.06425336e+00 15 1.12599740e+01 4.79655243e-01 2.54292940e+00 | 1.12599740e+01 4.79655243e-01 2.54292940e+00 16 -3.15800627e+00 -3.97581611e+00 -5.69033873e-01 | -3.15800627e+00 -3.97581611e+00 -5.69033873e-01 17 1.65245923e+00 1.65799439e+00 1.15710659e+00 | 1.65245923e+00 1.65799439e+00 1.15710659e+00 18 -5.51434154e+00 -5.44187181e+00 -8.82574547e+00 | -5.51434154e+00 -5.44187181e+00 -8.82574547e+00 19 7.12182694e+00 7.42667275e+00 8.74057344e+00 | 7.12182694e+00 7.42667275e+00 8.74057344e+00 20 -4.32590420e+00 -2.34140191e+00 -2.25425343e+00 | -4.32590420e+00 -2.34140191e+00 -2.25425343e+00 21 5.11203269e+00 -2.38382864e+00 3.47974291e+00 | 5.11203269e+00 -2.38382864e+00 3.47974291e+00 22 -5.44013423e+00 -1.47961204e+00 -7.57238967e+00 | -5.44013423e+00 -1.47961204e+00 -7.57238967e+00 23 4.79565510e+00 2.08267971e+00 7.01563858e+00 | 4.79565510e+00 2.08267971e+00 7.01563858e+00 24 -1.19761462e-02 -4.05051401e-05 -5.00493538e-01 | -1.19761462e-02 -4.05051401e-05 -5.00493538e-01 25 5.79554364e+00 -3.55980572e+00 -3.05021825e+00 | 5.79554364e+00 -3.55980572e+00 -3.05021825e+00 26 -9.80351483e+00 -6.06884469e+00 -1.38806877e+01 | -9.80351483e+00 -6.06884469e+00 -1.38806877e+01 27 9.43290278e+00 5.69732566e+00 1.44948461e+01 | 9.43290278e+00 5.69732566e+00 1.44948461e+01 28 -9.00462269e+00 -1.01392445e+01 -4.23194202e+00 | -9.00462269e+00 -1.01392445e+01 -4.23194202e+00 29 1.15630654e+01 7.43598338e+00 3.02767943e+00 | 1.15630654e+01 7.43598338e+00 3.02767943e+00 30 -2.87001651e+00 7.14984542e+00 -2.55359511e+00 | -2.87001651e+00 7.14984542e+00 -2.55359511e+00 31 -8.37405736e+00 6.57800803e+00 -7.64193821e+00 | -8.37405736e+00 6.57800803e+00 -7.64193821e+00 32 -6.07081714e+00 -1.18355216e+01 -9.98534022e+00 | -6.07081714e+00 -1.18355216e+01 -9.98534022e+00 33 6.48858152e+00 1.07461336e+01 9.24690171e+00 | 6.48858152e+00 1.07461336e+01 9.24690171e+00 34 -4.96822292e+00 1.68228707e+00 8.49736100e+00 | -4.96822292e+00 1.68228707e+00 8.49736100e+00 35 -1.09907247e+01 4.15424321e+00 -2.54145283e+00 | -1.09907247e+01 4.15424321e+00 -2.54145283e+00 36 -1.30684637e+00 -2.90647585e+00 -2.88753909e+00 | -1.30684637e+00 -2.90647585e+00 -2.88753909e+00 37 2.36387911e+00 2.63621454e+00 2.52176799e+00 | 2.36387911e+00 2.63621454e+00 2.52176799e+00 38 -9.00407092e-01 1.73965574e+00 2.27386794e-02 | -9.00407092e-01 1.73965574e+00 2.27386794e-02 39 -2.23206602e-01 2.46427698e-02 4.92530971e-01 | -2.23206602e-01 2.46427698e-02 4.92530971e-01 40 -6.54246792e+00 -7.17594246e+00 1.04099259e+00 | -6.54246792e+00 -7.17594246e+00 1.04099259e+00 41 4.23614332e+00 8.47938317e+00 -1.90108925e+00 | 4.23614332e+00 8.47938317e+00 -1.90108925e+00 42 -1.04874238e+00 5.59885269e+00 7.04523219e+00 | -1.04874238e+00 5.59885269e+00 7.04523219e+00 43 7.85851488e+00 -9.94946956e+00 -7.64274105e+00 | 7.85851488e+00 -9.94946956e+00 -7.64274105e+00 44 1.99238091e+00 -8.98626024e-01 1.43479930e+00 | 1.99238091e+00 -8.98626024e-01 1.43479930e+00 45 -4.00568125e-01 1.92750090e-01 -7.23069914e-01 | -4.00568125e-01 1.92750090e-01 -7.23069914e-01 46 6.00011343e+00 -9.43985006e+00 5.92931353e+00 | 6.00011343e+00 -9.43985006e+00 5.92931353e+00 47 -1.27109106e+01 -8.60493798e+00 1.03631092e+01 | -1.27109106e+01 -8.60493798e+00 1.03631092e+01 48 6.53987783e-01 1.29522046e-01 -5.70503491e-04 | 6.53987783e-01 1.29522046e-01 -5.70503491e-04 49 -7.33384786e+00 -3.50263003e+00 9.46229263e+00 | -7.33384786e+00 -3.50263003e+00 9.46229263e+00 50 3.18693002e+00 3.78181455e+00 -4.45122191e+00 | 3.18693002e+00 3.78181455e+00 -4.45122191e+00 51 1.14602436e-01 1.99817009e-01 3.00999347e-01 | 1.14602436e-01 1.99817009e-01 3.00999347e-01 52 -4.17660562e+00 -3.64327100e+00 -3.18061231e+00 | -4.17660562e+00 -3.64327100e+00 -3.18061231e+00 53 2.48213095e+00 3.54234372e+00 4.76511193e+00 | 2.48213095e+00 3.54234372e+00 4.76511193e+00 54 -3.44944393e+00 -1.17343623e+00 -2.93140921e+00 | -3.44944393e+00 -1.17343623e+00 -2.93140921e+00 55 3.80120037e+00 9.21842670e-01 2.52595014e+00 | 3.80120037e+00 9.21842670e-01 2.52595014e+00 56 4.81327341e+00 3.06276562e+00 -6.73195518e+00 | 4.81327341e+00 3.06276562e+00 -6.73195518e+00 57 4.85432039e+00 -3.34152631e+00 -5.02265778e+00 | 4.85432039e+00 -3.34152631e+00 -5.02265778e+00 58 -3.69525322e+00 -1.30895812e+01 -1.44552049e+00 | -3.69525322e+00 -1.30895812e+01 -1.44552049e+00 59 1.03792349e+01 8.46447949e+00 1.19312892e+01 | 1.03792349e+01 8.46447949e+00 1.19312892e+01 60 5.89769467e+00 1.95407522e+01 -5.62703437e-01 | 5.89769467e+00 1.95407522e+01 -5.62703437e-01 61 -7.08985194e-02 4.26585105e-01 -2.02233627e-01 | -7.08985194e-02 4.26585105e-01 -2.02233627e-01 62 -4.71056855e+00 4.35090897e+00 4.44190170e+00 | -4.71056855e+00 4.35090897e+00 4.44190170e+00 63 2.47660074e-01 -2.13488837e-01 -2.61139769e-01 | 2.47660074e-01 -2.13488837e-01 -2.61139769e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Au (Configuration in file "config-Au.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [22, 58, 39, 51, 50, 16, 24, 43, 52, 49, 48, 47, 27, 37, 34, 57, 5, 26, 33, 23, 40, 25, 0, 19, 6, 21, 17, 12, 38, 46, 44, 36, 53, 18, 14, 45, 31, 13, 28, 2, 20, 62, 59, 7, 30, 35, 29, 11, 10, 9, 4, 3, 8, 32, 55, 54, 60, 15, 1, 42, 56, 63, 41, 61] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 507.60503194922074 V(r_1,...,r_N) = 507.60503194922074 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 -5.73204069e+02 -2.11609213e+02 -2.86171527e+02 | -5.73204069e+02 -2.11609213e+02 -2.86171527e+02 1 5.71232859e+02 2.08272734e+02 2.84215637e+02 | 5.71232859e+02 2.08272734e+02 2.84215637e+02 2 -1.85390849e+01 -3.57696784e+00 -1.21142951e+01 | -1.85390849e+01 -3.57696784e+00 -1.21142951e+01 3 1.50953214e+01 2.82082410e+00 1.56760866e+01 | 1.50953214e+01 2.82082410e+00 1.56760866e+01 4 -3.04676956e+01 -2.91797226e+01 -3.58699467e+01 | -3.04676956e+01 -2.91797226e+01 -3.58699467e+01 5 -3.42869477e+01 -2.54566598e+01 6.37541236e+01 | -3.42869477e+01 -2.54566598e+01 6.37541236e+01 6 -6.64387954e+00 -1.57409277e+01 -2.01243752e+00 | -6.64387954e+00 -1.57409277e+01 -2.01243752e+00 7 -2.90626887e+00 8.80211455e+00 2.73913770e+00 | -2.90626887e+00 8.80211455e+00 2.73913770e+00 8 5.67990254e-01 1.08488501e+00 1.16006941e+00 | 5.67990254e-01 1.08488501e+00 1.16006941e+00 9 -3.54381404e+00 -1.15037705e+01 1.94105292e+00 | -3.54381404e+00 -1.15037705e+01 1.94105292e+00 10 9.69323433e+00 1.11213228e+01 -1.77154722e+01 | 9.69323433e+00 1.11213228e+01 -1.77154722e+01 11 2.74593335e+01 3.35444963e+00 -5.29836551e+01 | 2.74593335e+01 3.35444963e+00 -5.29836551e+01 12 -6.93170187e+00 -1.53206693e+01 -3.95989144e+00 | -6.93170187e+00 -1.53206693e+01 -3.95989144e+00 13 1.10020582e+01 1.12157955e+01 6.92692068e+00 | 1.10020582e+01 1.12157955e+01 6.92692068e+00 14 7.75160638e+01 2.52985639e+01 -3.32645478e+01 | 7.75160638e+01 2.52985639e+01 -3.32645478e+01 15 -1.57387881e+01 2.51850261e-01 -7.23534421e+01 | -1.57387881e+01 2.51850261e-01 -7.23534421e+01 16 -3.41401820e+00 -3.19978692e+00 -2.59743353e+00 | -3.41401820e+00 -3.19978692e+00 -2.59743353e+00 17 -7.67949530e+01 -6.70453358e+00 -1.00686639e+01 | -7.67949530e+01 -6.70453358e+00 -1.00686639e+01 18 3.78103344e+01 4.29435712e+01 -3.45156865e+01 | 3.78103344e+01 4.29435712e+01 -3.45156865e+01 19 -2.96880458e+01 2.04557354e+01 -3.90425923e+01 | -2.96880458e+01 2.04557354e+01 -3.90425923e+01 20 1.10448948e+01 -4.95431469e+01 7.26115192e+00 | 1.10448948e+01 -4.95431469e+01 7.26115192e+00 21 4.17158149e+01 1.67355968e+01 2.93606261e+01 | 4.17158149e+01 1.67355968e+01 2.93606261e+01 22 -1.70760178e+01 -5.53455490e+00 -5.93321110e+00 | -1.70760178e+01 -5.53455490e+00 -5.93321110e+00 23 -4.39027255e+01 1.14043361e+02 -1.01727176e+02 | -4.39027255e+01 1.14043361e+02 -1.01727176e+02 24 5.03637795e+00 3.55289294e+00 -4.58177089e+00 | 5.03637795e+00 3.55289294e+00 -4.58177089e+00 25 -1.71374885e+01 -1.34087387e+01 2.04890313e+01 | -1.71374885e+01 -1.34087387e+01 2.04890313e+01 26 1.04302616e+01 -3.84281784e+00 -3.93343083e+01 | 1.04302616e+01 -3.84281784e+00 -3.93343083e+01 27 8.12679768e+00 1.57305613e+01 1.39303035e+01 | 8.12679768e+00 1.57305613e+01 1.39303035e+01 28 -2.59107565e+01 -1.19429987e+01 5.01231749e+01 | -2.59107565e+01 -1.19429987e+01 5.01231749e+01 29 4.75454477e+00 3.96204331e+00 5.47182178e-01 | 4.75454477e+00 3.96204331e+00 5.47182178e-01 30 -5.93774720e+01 -8.88111617e+01 -6.06000781e+01 | -5.93774720e+01 -8.88111617e+01 -6.06000781e+01 31 8.48916313e+01 7.52318647e+01 1.01932438e+02 | 8.48916313e+01 7.52318647e+01 1.01932438e+02 32 -3.72476098e+00 -2.34922626e+00 -2.65393744e+00 | -3.72476098e+00 -2.34922626e+00 -2.65393744e+00 33 -7.91907326e-01 3.00210292e+00 -8.66935751e+00 | -7.91907326e-01 3.00210292e+00 -8.66935751e+00 34 -1.75750068e+01 2.89479695e+01 1.83739236e+01 | -1.75750068e+01 2.89479695e+01 1.83739236e+01 35 -4.76889473e+00 1.08580976e+00 -2.56671062e+00 | -4.76889473e+00 1.08580976e+00 -2.56671062e+00 36 -3.93725463e+01 -2.14873420e+01 -2.30135714e+01 | -3.93725463e+01 -2.14873420e+01 -2.30135714e+01 37 4.48703056e+01 1.74553277e+01 3.18521745e+01 | 4.48703056e+01 1.74553277e+01 3.18521745e+01 38 -6.55887095e+01 -6.96294121e+01 -4.42488252e+01 | -6.55887095e+01 -6.96294121e+01 -4.42488252e+01 39 -1.39611392e+01 -1.04856681e+02 7.38793987e+01 | -1.39611392e+01 -1.04856681e+02 7.38793987e+01 40 -3.69361178e+00 -2.55622171e+00 9.02024594e-01 | -3.69361178e+00 -2.55622171e+00 9.02024594e-01 41 -6.89017583e+00 -2.43559488e+01 6.10732728e+00 | -6.89017583e+00 -2.43559488e+01 6.10732728e+00 42 4.58621829e+01 -1.55342302e+01 4.26074226e+01 | 4.58621829e+01 -1.55342302e+01 4.26074226e+01 43 1.82418475e+01 -1.44967967e+01 -1.54378203e+01 | 1.82418475e+01 -1.44967967e+01 -1.54378203e+01 44 -8.90974514e+00 -3.95565384e+01 -3.10101030e+01 | -8.90974514e+00 -3.95565384e+01 -3.10101030e+01 45 9.69147844e+00 3.89840077e+01 3.20165423e+01 | 9.69147844e+00 3.89840077e+01 3.20165423e+01 46 -1.63770398e+01 -5.05652738e+01 -3.68576970e+01 | -1.63770398e+01 -5.05652738e+01 -3.68576970e+01 47 1.68581791e+01 4.77387032e+01 4.33459385e+01 | 1.68581791e+01 4.77387032e+01 4.33459385e+01 48 -2.77949672e+00 2.71284194e+00 1.16413336e+00 | -2.77949672e+00 2.71284194e+00 1.16413336e+00 49 -6.60307580e-01 5.01756588e+00 -2.23091385e+01 | -6.60307580e-01 5.01756588e+00 -2.23091385e+01 50 5.53943098e+01 -1.01296621e+02 1.13393308e+02 | 5.53943098e+01 -1.01296621e+02 1.13393308e+02 51 -1.50883899e+00 2.28760572e+00 -3.58634647e-01 | -1.50883899e+00 2.28760572e+00 -3.58634647e-01 52 7.38154793e+01 1.64419363e+02 -4.77186876e+00 | 7.38154793e+01 1.64419363e+02 -4.77186876e+00 53 7.13790644e+00 3.76338430e+00 1.96264717e+00 | 7.13790644e+00 3.76338430e+00 1.96264717e+00 54 -2.11689767e+01 -2.96321095e+00 -2.15595355e+01 | -2.11689767e+01 -2.96321095e+00 -2.15595355e+01 55 1.92208914e+01 6.25104128e+00 2.24985874e+01 | 1.92208914e+01 6.25104128e+00 2.24985874e+01 56 -2.77685751e+01 3.63738781e+01 1.77705221e+01 | -2.77685751e+01 3.63738781e+01 1.77705221e+01 57 -4.92480517e+01 -1.08919410e+02 1.86140033e+02 | -4.92480517e+01 -1.08919410e+02 1.86140033e+02 58 9.82583679e+01 7.03701218e+01 -2.00961842e+02 | 9.82583679e+01 7.03701218e+01 -2.00961842e+02 59 1.43853773e+01 1.71435202e+01 2.85143028e+00 | 1.43853773e+01 1.71435202e+01 2.85143028e+00 60 -3.82595305e+01 -2.28912075e+01 -6.92621206e+00 | -3.82595305e+01 -2.28912075e+01 -6.92621206e+00 61 2.74387816e+01 3.96168954e+01 2.13588961e+01 | 2.74387816e+01 3.96168954e+01 2.13588961e+01 62 -5.85645002e+01 2.72377650e+01 2.06282297e+01 | -5.85645002e+01 2.72377650e+01 2.06282297e+01 63 -3.77083790e-01 -4.52279544e-01 -7.18085545e-01 | -3.77083790e-01 -4.52279544e-01 -7.18085545e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Cu (Configuration in file "config-Cu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [5, 59, 33, 27, 6, 0, 4, 52, 51, 36, 43, 60, 38, 57, 31, 48, 28, 18, 17, 22, 56, 46, 19, 40, 45, 42, 47, 3, 16, 49, 58, 14, 55, 2, 37, 54, 9, 34, 12, 41, 23, 39, 25, 10, 53, 24, 21, 26, 15, 29, 63, 8, 7, 44, 35, 32, 20, 13, 30, 1, 11, 62, 61, 50] 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)) = 279.3802667113744 V(r_1,...,r_N) = 279.3802667113739 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 1.02819798e-01 1.64476935e-01 3.64235564e-01 | 1.02819798e-01 1.64476935e-01 3.64235564e-01 1 8.92680077e+00 1.29119118e+01 -5.18075030e+01 | 8.92680077e+00 1.29119118e+01 -5.18075030e+01 2 -2.22010893e+00 -2.33362822e-01 -2.40781595e+00 | -2.22010893e+00 -2.33362822e-01 -2.40781595e+00 3 2.90555238e+00 -1.15622950e-01 2.74183372e+00 | 2.90555238e+00 -1.15622950e-01 2.74183372e+00 4 1.28464756e+01 -2.66672370e+01 3.44654908e+01 | 1.28464756e+01 -2.66672370e+01 3.44654908e+01 5 -2.12013304e+01 -1.38258882e+01 1.19044683e+01 | -2.12013304e+01 -1.38258882e+01 1.19044683e+01 6 -2.55223049e+01 1.05510978e+00 6.76463227e+00 | -2.55223049e+01 1.05510978e+00 6.76463227e+00 7 5.28516819e+00 1.19938098e+01 1.02675589e+01 | 5.28516819e+00 1.19938098e+01 1.02675589e+01 8 -2.08892152e+01 -4.12029937e+01 -4.17660044e+01 | -2.08892152e+01 -4.12029937e+01 -4.17660044e+01 9 2.07240362e+01 3.94123323e+01 3.91255409e+01 | 2.07240362e+01 3.94123323e+01 3.91255409e+01 10 -2.16269197e-01 4.12047241e-01 6.75611125e-01 | -2.16269197e-01 4.12047241e-01 6.75611125e-01 11 -6.36055850e-01 8.90767567e-02 3.60798714e-01 | -6.36055850e-01 8.90767567e-02 3.60798714e-01 12 -3.11889820e+01 -1.22989111e+01 -3.55979635e+01 | -3.11889820e+01 -1.22989111e+01 -3.55979635e+01 13 3.12172390e+01 1.23914160e+01 3.58539097e+01 | 3.12172390e+01 1.23914160e+01 3.58539097e+01 14 -3.76097794e+01 -1.47903366e+02 -1.18725514e+02 | -3.76097794e+01 -1.47903366e+02 -1.18725514e+02 15 5.73637151e+01 1.65549086e+02 1.07373001e+02 | 5.73637151e+01 1.65549086e+02 1.07373001e+02 16 -6.58124029e+00 -9.75613862e+00 -3.27165415e+00 | -6.58124029e+00 -9.75613862e+00 -3.27165415e+00 17 -1.88558365e+02 -1.22656840e+02 1.20824546e+02 | -1.88558365e+02 -1.22656840e+02 1.20824546e+02 18 1.96909086e+02 1.32313643e+02 -1.16194144e+02 | 1.96909086e+02 1.32313643e+02 -1.16194144e+02 19 -4.71050733e-01 -1.11074202e+00 4.00891645e-01 | -4.71050733e-01 -1.11074202e+00 4.00891645e-01 20 -2.04240431e+01 -4.71114758e+01 -2.39643784e+01 | -2.04240431e+01 -4.71114758e+01 -2.39643784e+01 21 1.15451670e+01 3.99115109e+01 9.85479056e+00 | 1.15451670e+01 3.99115109e+01 9.85479056e+00 22 1.32820242e-01 1.29589973e-01 4.87077446e-01 | 1.32820242e-01 1.29589973e-01 4.87077446e-01 23 -4.89350123e-01 2.67342099e-01 -1.76095272e+00 | -4.89350123e-01 2.67342099e-01 -1.76095272e+00 24 -4.13888199e-02 -1.09584491e-02 8.38526907e-01 | -4.13888199e-02 -1.09584491e-02 8.38526907e-01 25 -3.32086978e+00 -1.35620049e+01 5.76602134e+00 | -3.32086978e+00 -1.35620049e+01 5.76602134e+00 26 1.27456655e+01 1.30964248e+01 -1.36964701e+01 | 1.27456655e+01 1.30964248e+01 -1.36964701e+01 27 -1.02022864e+00 -1.80720484e-01 2.59281642e-01 | -1.02022864e+00 -1.80720484e-01 2.59281642e-01 28 -8.21185609e+00 -5.50260663e+00 -8.91208553e+00 | -8.21185609e+00 -5.50260663e+00 -8.91208553e+00 29 8.30685282e+00 3.96828762e+00 7.97040573e+00 | 8.30685282e+00 3.96828762e+00 7.97040573e+00 30 -3.18294270e+00 2.64983395e+00 4.12211027e+00 | -3.18294270e+00 2.64983395e+00 4.12211027e+00 31 3.69695582e-01 -1.23982066e+00 -2.70035696e-01 | 3.69695582e-01 -1.23982066e+00 -2.70035696e-01 32 -5.55766669e+01 -2.85566474e+01 -1.03650934e+01 | -5.55766669e+01 -2.85566474e+01 -1.03650934e+01 33 5.51286112e+01 2.86494474e+01 1.04545825e+01 | 5.51286112e+01 2.86494474e+01 1.04545825e+01 34 -5.91110366e+00 -1.15173578e+01 -4.51729321e+00 | -5.91110366e+00 -1.15173578e+01 -4.51729321e+00 35 7.79645349e+00 1.16274318e+01 4.18495766e+00 | 7.79645349e+00 1.16274318e+01 4.18495766e+00 36 -5.40384450e-01 2.72091902e-01 -7.40651869e-01 | -5.40384450e-01 2.72091902e-01 -7.40651869e-01 37 -4.77925020e+01 -5.11295204e+01 6.94796056e+01 | -4.77925020e+01 -5.11295204e+01 6.94796056e+01 38 -8.20614555e+00 -1.42184533e+01 -1.97644151e+00 | -8.20614555e+00 -1.42184533e+01 -1.97644151e+00 39 2.03415588e+00 1.03167034e+01 5.38425747e+00 | 2.03415588e+00 1.03167034e+01 5.38425747e+00 40 -1.04642046e+02 -6.21535537e+01 -7.15773478e+01 | -1.04642046e+02 -6.21535537e+01 -7.15773478e+01 41 1.06266995e+02 6.17170983e+01 7.32940845e+01 | 1.06266995e+02 6.17170983e+01 7.32940845e+01 42 -7.79253720e+00 -8.89859551e+00 -5.18450266e+00 | -7.79253720e+00 -8.89859551e+00 -5.18450266e+00 43 6.94201646e+00 9.15243132e+00 5.64362758e+00 | 6.94201646e+00 9.15243132e+00 5.64362758e+00 44 9.32935342e-02 1.64317198e+00 3.10918336e-02 | 9.32935342e-02 1.64317198e+00 3.10918336e-02 45 -1.27522940e+00 -5.38306365e-01 -1.16740821e+00 | -1.27522940e+00 -5.38306365e-01 -1.16740821e+00 46 4.77979327e+01 5.11948510e+01 -7.00225281e+01 | 4.77979327e+01 5.11948510e+01 -7.00225281e+01 47 -1.56990844e+00 -1.64661013e+00 1.00232697e+00 | -1.56990844e+00 -1.64661013e+00 1.00232697e+00 48 2.22035389e-02 1.19331511e+00 1.10355682e+00 | 2.22035389e-02 1.19331511e+00 1.10355682e+00 49 1.91371290e+01 1.12302928e+01 -2.98103747e+01 | 1.91371290e+01 1.12302928e+01 -2.98103747e+01 50 -4.49662515e+00 9.71903613e+00 1.35872051e+01 | -4.49662515e+00 9.71903613e+00 1.35872051e+01 51 -1.98051130e+00 2.48561852e+00 -7.71413897e-01 | -1.98051130e+00 2.48561852e+00 -7.71413897e-01 52 1.96131052e+01 -2.70752935e+01 9.59719666e+00 | 1.96131052e+01 -2.70752935e+01 9.59719666e+00 53 -8.22682754e-01 -4.31766316e-01 2.07634625e+00 | -8.22682754e-01 -4.31766316e-01 2.07634625e+00 54 -3.37248865e+01 1.80671354e+01 1.38464257e+01 | -3.37248865e+01 1.80671354e+01 1.38464257e+01 55 6.19146517e-01 6.21768638e-01 7.80657139e-01 | 6.19146517e-01 6.21768638e-01 7.80657139e-01 56 7.13010535e+00 -5.56009462e+00 5.26433454e+00 | 7.13010535e+00 -5.56009462e+00 5.26433454e+00 57 4.95091941e+00 -7.29929762e+00 -4.17639039e+00 | 4.95091941e+00 -7.29929762e+00 -4.17639039e+00 58 -7.22588090e+00 -3.30642718e+00 -6.86961951e-01 | -7.22588090e+00 -3.30642718e+00 -6.86961951e-01 59 5.92178802e+00 4.45066284e+00 9.19889612e-01 | 5.92178802e+00 4.45066284e+00 9.19889612e-01 60 -1.75236205e+02 -1.81410736e+02 -1.74172317e+02 | -1.75236205e+02 -1.81410736e+02 -1.74172317e+02 61 1.76635412e+02 1.83191538e+02 1.72494421e+02 | 1.76635412e+02 1.83191538e+02 1.72494421e+02 62 8.40760794e-03 6.30013017e+00 4.86746923e+00 | 8.40760794e-03 6.30013017e+00 4.86746923e+00 63 -9.00073032e-01 -1.02727461e+00 -8.89522042e-01 | -9.00073032e-01 -1.02727461e+00 -8.89522042e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ni (Configuration in file "config-Ni.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [34, 4, 32, 41, 1, 27, 8, 42, 6, 37, 57, 48, 47, 35, 22, 56, 58, 29, 33, 59, 21, 20, 14, 45, 54, 62, 44, 5, 49, 17, 52, 38, 2, 18, 0, 13, 40, 9, 31, 61, 36, 3, 7, 55, 26, 23, 51, 12, 11, 28, 63, 46, 30, 60, 24, 43, 15, 10, 16, 19, 53, 39, 25, 50] 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)) = -49.44811783822724 V(r_1,...,r_N) = -49.44811783822726 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 9.04116649e-01 1.44585952e+00 1.04021324e+00 | 9.04116649e-01 1.44585952e+00 1.04021324e+00 1 3.68983159e+01 -1.82033412e+01 -2.07774991e+01 | 3.68983159e+01 -1.82033412e+01 -2.07774991e+01 2 -1.27066974e-01 1.84562319e-01 1.49784981e+00 | -1.27066974e-01 1.84562319e-01 1.49784981e+00 3 -4.85704260e+01 2.81296913e+01 -3.22575057e+01 | -4.85704260e+01 2.81296913e+01 -3.22575057e+01 4 -1.96550389e+01 -2.04846238e+01 -1.34842007e+01 | -1.96550389e+01 -2.04846238e+01 -1.34842007e+01 5 3.58774651e+01 -1.61064275e+01 -4.52404643e+01 | 3.58774651e+01 -1.61064275e+01 -4.52404643e+01 6 -3.67357759e+01 1.74826626e+01 1.96320615e+01 | -3.67357759e+01 1.74826626e+01 1.96320615e+01 7 3.48102686e-01 -8.46337918e+00 -4.31569583e+00 | 3.48102686e-01 -8.46337918e+00 -4.31569583e+00 8 7.98673714e-01 8.55474011e-01 1.51219452e+00 | 7.98673714e-01 8.55474011e-01 1.51219452e+00 9 -9.79160888e-02 -5.96073930e+00 -6.45048190e+00 | -9.79160888e-02 -5.96073930e+00 -6.45048190e+00 10 -4.80514618e-01 -3.40842531e-02 1.39449753e+00 | -4.80514618e-01 -3.40842531e-02 1.39449753e+00 11 1.27274956e+00 -2.63677963e+00 8.46367104e-01 | 1.27274956e+00 -2.63677963e+00 8.46367104e-01 12 -1.18486180e+01 -7.42282039e+00 -1.93442964e+01 | -1.18486180e+01 -7.42282039e+00 -1.93442964e+01 13 1.42838792e+01 7.44781451e+00 2.03011822e+01 | 1.42838792e+01 7.44781451e+00 2.03011822e+01 14 4.60249108e+01 -2.32364305e+01 3.62603237e+01 | 4.60249108e+01 -2.32364305e+01 3.62603237e+01 15 -3.68110029e+00 6.00165693e+00 -7.29096598e+00 | -3.68110029e+00 6.00165693e+00 -7.29096598e+00 16 -1.13452644e+00 -1.02708855e+00 -2.09440476e+00 | -1.13452644e+00 -1.02708855e+00 -2.09440476e+00 17 -6.50281600e+00 -8.66192762e+00 1.10823956e+01 | -6.50281600e+00 -8.66192762e+00 1.10823956e+01 18 1.38371839e+00 -2.39636850e+00 -1.45710973e+01 | 1.38371839e+00 -2.39636850e+00 -1.45710973e+01 19 4.92843878e+00 1.21825492e+01 2.82915271e+00 | 4.92843878e+00 1.21825492e+01 2.82915271e+00 20 -7.71039597e+00 -7.53242823e+00 -1.11900766e+01 | -7.71039597e+00 -7.53242823e+00 -1.11900766e+01 21 1.02261227e+01 1.77983031e+01 -1.31573039e+00 | 1.02261227e+01 1.77983031e+01 -1.31573039e+00 22 2.36032282e-01 -3.78065584e-01 1.87805042e-01 | 2.36032282e-01 -3.78065584e-01 1.87805042e-01 23 6.15435445e-01 -7.07133358e-01 4.61909880e-01 | 6.15435445e-01 -7.07133358e-01 4.61909880e-01 24 -1.62819206e+00 -1.20941931e+00 -7.87509650e-01 | -1.62819206e+00 -1.20941931e+00 -7.87509650e-01 25 -3.31095018e-02 8.70397862e-01 -1.77516050e-01 | -3.31095018e-02 8.70397862e-01 -1.77516050e-01 26 5.49051999e-01 1.78263282e-01 1.03592208e+00 | 5.49051999e-01 1.78263282e-01 1.03592208e+00 27 -1.13357579e+00 -1.03669335e+00 -2.86266286e-01 | -1.13357579e+00 -1.03669335e+00 -2.86266286e-01 28 3.55995979e-01 2.05431449e-01 -4.76827137e-01 | 3.55995979e-01 2.05431449e-01 -4.76827137e-01 29 1.11350736e+01 -6.80775328e+00 -9.29119072e+00 | 1.11350736e+01 -6.80775328e+00 -9.29119072e+00 30 1.21447798e+00 7.03783894e-01 6.16664139e+00 | 1.21447798e+00 7.03783894e-01 6.16664139e+00 31 3.05722485e-01 -6.42195513e-01 5.25468761e-01 | 3.05722485e-01 -6.42195513e-01 5.25468761e-01 32 5.46219462e-01 1.40579050e-01 -6.63611782e-01 | 5.46219462e-01 1.40579050e-01 -6.63611782e-01 33 7.54987600e+00 -1.10448890e+01 -8.79841459e+00 | 7.54987600e+00 -1.10448890e+01 -8.79841459e+00 34 -2.93918777e+01 4.84228720e+01 4.74306558e+01 | -2.93918777e+01 4.84228720e+01 4.74306558e+01 35 -2.74057325e+01 -1.60438013e+01 1.24945282e+00 | -2.74057325e+01 -1.60438013e+01 1.24945282e+00 36 -2.66402527e+01 -1.90297810e+01 -1.16340948e+01 | -2.66402527e+01 -1.90297810e+01 -1.16340948e+01 37 2.68268980e+01 1.93543801e+01 1.18486738e+01 | 2.68268980e+01 1.93543801e+01 1.18486738e+01 38 -7.29587873e+00 1.23521478e+01 8.22354709e+00 | -7.29587873e+00 1.23521478e+01 8.22354709e+00 39 9.48546996e-02 -6.69977795e-01 -9.20554444e-02 | 9.48546996e-02 -6.69977795e-01 -9.20554444e-02 40 1.31865109e+01 -1.03869332e+01 9.57422676e+00 | 1.31865109e+01 -1.03869332e+01 9.57422676e+00 41 -3.35047062e+01 2.97984178e+01 -3.20458433e+01 | -3.35047062e+01 2.97984178e+01 -3.20458433e+01 42 -6.68069247e+00 -8.93827989e+00 7.28748488e-01 | -6.68069247e+00 -8.93827989e+00 7.28748488e-01 43 9.99889990e+00 2.80630937e+00 5.53288333e+00 | 9.99889990e+00 2.80630937e+00 5.53288333e+00 44 3.25620451e+01 -2.97681585e+01 3.12341982e+01 | 3.25620451e+01 -2.97681585e+01 3.12341982e+01 45 3.84473580e-01 1.15442859e+00 2.32259967e-01 | 3.84473580e-01 1.15442859e+00 2.32259967e-01 46 6.78749278e+00 -5.65227304e+00 5.69820586e+00 | 6.78749278e+00 -5.65227304e+00 5.69820586e+00 47 -9.08703991e+00 -8.77535717e+00 8.19699620e+00 | -9.08703991e+00 -8.77535717e+00 8.19699620e+00 48 -1.21072293e+01 -5.23457385e+00 -1.79552954e+00 | -1.21072293e+01 -5.23457385e+00 -1.79552954e+00 49 -2.04625370e+00 5.74024382e+00 1.38414263e+01 | -2.04625370e+00 5.74024382e+00 1.38414263e+01 50 7.48724411e+00 2.43193784e+00 -7.40544170e+00 | 7.48724411e+00 2.43193784e+00 -7.40544170e+00 51 9.55683755e-01 2.55854534e+00 3.35734147e+00 | 9.55683755e-01 2.55854534e+00 3.35734147e+00 52 -6.45771925e+00 -1.03261868e+00 6.91209950e+00 | -6.45771925e+00 -1.03261868e+00 6.91209950e+00 53 1.94301038e+00 4.34590686e+00 1.71694181e+00 | 1.94301038e+00 4.34590686e+00 1.71694181e+00 54 -1.03161727e+01 -5.55595770e+00 -7.74686352e+00 | -1.03161727e+01 -5.55595770e+00 -7.74686352e+00 55 1.10490362e+01 5.10098590e+00 7.05169103e+00 | 1.10490362e+01 5.10098590e+00 7.05169103e+00 56 2.13243967e+01 8.11944864e+00 -1.00155649e+01 | 2.13243967e+01 8.11944864e+00 -1.00155649e+01 57 7.10541982e+00 4.51660996e+00 3.35890151e+00 | 7.10541982e+00 4.51660996e+00 3.35890151e+00 58 -1.17232112e+01 6.85817067e+00 9.03084149e+00 | -1.17232112e+01 6.85817067e+00 9.03084149e+00 59 -1.30571713e+00 -8.74691340e-01 -7.77635276e-01 | -1.30571713e+00 -8.74691340e-01 -7.77635276e-01 60 4.07683723e+00 7.71785979e-01 -1.64917566e+01 | 4.07683723e+00 7.71785979e-01 -1.64917566e+01 61 3.93448912e+00 8.04343552e+00 7.26921453e+00 | 3.93448912e+00 8.04343552e+00 7.26921453e+00 62 -3.83332832e-01 -3.50138394e-01 -1.16495595e+00 | -3.83332832e-01 -3.50138394e-01 -1.16495595e+00 63 5.13217759e-01 3.02474735e-01 7.21205144e-01 | 5.13217759e-01 3.02474735e-01 7.21205144e-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 = [24, 42, 38, 10, 43, 39, 31, 13, 37, 30, 3, 19, 62, 7, 51, 53, 44, 29, 45, 11, 58, 49, 36, 50, 0, 26, 25, 34, 61, 17, 9, 6, 41, 46, 27, 55, 22, 8, 2, 5, 63, 32, 1, 4, 16, 18, 33, 52, 60, 21, 23, 14, 47, 15, 57, 35, 59, 54, 20, 56, 48, 28, 12, 40] 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)) = 1020.7631210627447 V(r_1,...,r_N) = 1020.7631210627445 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 -4.89661219e+00 -5.16800632e+00 -2.64406347e+00 | -4.89661219e+00 -5.16800632e+00 -2.64406347e+00 1 -3.34362306e+01 -6.99080181e+01 1.98444493e+02 | -3.34362306e+01 -6.99080181e+01 1.98444493e+02 2 4.16522163e+01 7.68535273e+01 -1.99676697e+02 | 4.16522163e+01 7.68535273e+01 -1.99676697e+02 3 -8.03530389e+02 5.64913315e+02 -1.19504812e+03 | -8.03530389e+02 5.64913315e+02 -1.19504812e+03 4 -2.23141803e+00 -3.76578261e-01 -3.77455883e+00 | -2.23141803e+00 -3.76578261e-01 -3.77455883e+00 5 -1.56242368e+02 2.17304413e+02 -3.22630084e+02 | -1.56242368e+02 2.17304413e+02 -3.22630084e+02 6 -3.89713273e+00 1.61919892e-01 3.53337803e+00 | -3.89713273e+00 1.61919892e-01 3.53337803e+00 7 -3.57126586e+01 -2.55940202e+01 2.77934031e+01 | -3.57126586e+01 -2.55940202e+01 2.77934031e+01 8 -4.76001664e+01 -3.75529232e+01 -6.48348998e+01 | -4.76001664e+01 -3.75529232e+01 -6.48348998e+01 9 1.54463019e+01 5.37824573e+01 4.72271049e+01 | 1.54463019e+01 5.37824573e+01 4.72271049e+01 10 -9.62982967e+01 -1.19746109e+02 -4.94273465e+01 | -9.62982967e+01 -1.19746109e+02 -4.94273465e+01 11 1.04020487e+02 1.09562756e+02 4.11224268e+01 | 1.04020487e+02 1.09562756e+02 4.11224268e+01 12 2.98246449e+01 -1.73178794e+01 1.73728522e+01 | 2.98246449e+01 -1.73178794e+01 1.73728522e+01 13 9.41883227e+00 -2.44896011e+00 -6.86797761e+00 | 9.41883227e+00 -2.44896011e+00 -6.86797761e+00 14 7.89073636e+02 -5.74199141e+02 1.19034065e+03 | 7.89073636e+02 -5.74199141e+02 1.19034065e+03 15 6.84381902e+00 1.74891019e+00 7.26464101e+00 | 6.84381902e+00 1.74891019e+00 7.26464101e+00 16 1.13564747e+00 1.01234176e+00 1.25724941e+00 | 1.13564747e+00 1.01234176e+00 1.25724941e+00 17 3.87024360e+01 4.66785411e+01 -2.54479666e+02 | 3.87024360e+01 4.66785411e+01 -2.54479666e+02 18 7.40168215e+00 -1.48564787e+00 -1.77696969e+01 | 7.40168215e+00 -1.48564787e+00 -1.77696969e+01 19 -1.36335419e+01 2.43504605e+01 -1.17069154e+01 | -1.36335419e+01 2.43504605e+01 -1.17069154e+01 20 3.33829697e+01 1.85767657e+01 -3.84404857e+01 | 3.33829697e+01 1.85767657e+01 -3.84404857e+01 21 1.10319960e+00 3.41649538e-01 4.09002275e-01 | 1.10319960e+00 3.41649538e-01 4.09002275e-01 22 -5.13740471e+01 -5.35464126e+01 2.66105861e+02 | -5.13740471e+01 -5.35464126e+01 2.66105861e+02 23 -1.10404174e-01 3.20661244e+00 6.33771562e-01 | -1.10404174e-01 3.20661244e+00 6.33771562e-01 24 -1.08469362e+00 -7.52776639e+00 -5.30528708e+00 | -1.08469362e+00 -7.52776639e+00 -5.30528708e+00 25 5.77629146e+01 -4.37496863e+01 -9.08220522e+01 | 5.77629146e+01 -4.37496863e+01 -9.08220522e+01 26 -7.13395393e+00 -9.18085809e+00 -7.49551612e+00 | -7.13395393e+00 -9.18085809e+00 -7.49551612e+00 27 1.38806321e+01 1.26435970e+01 6.50154883e+00 | 1.38806321e+01 1.26435970e+01 6.50154883e+00 28 -4.19374288e+00 1.34841329e+01 5.47083041e+00 | -4.19374288e+00 1.34841329e+01 5.47083041e+00 29 1.37529020e+00 -3.73669048e+00 -4.44007224e+00 | 1.37529020e+00 -3.73669048e+00 -4.44007224e+00 30 -4.34303550e+01 3.02024811e+01 1.11894219e+02 | -4.34303550e+01 3.02024811e+01 1.11894219e+02 31 2.48957229e-01 -7.27644374e-01 1.92081796e-01 | 2.48957229e-01 -7.27644374e-01 1.92081796e-01 32 5.98752807e-01 1.32003682e+00 3.21266518e-01 | 5.98752807e-01 1.32003682e+00 3.21266518e-01 33 1.74321700e+00 -1.61383446e+02 -1.35473189e+01 | 1.74321700e+00 -1.61383446e+02 -1.35473189e+01 34 7.30811067e+01 4.56730513e+01 -5.89314061e+01 | 7.30811067e+01 4.56730513e+01 -5.89314061e+01 35 1.10714365e+02 -2.24971806e+02 -1.17670344e+02 | 1.10714365e+02 -2.24971806e+02 -1.17670344e+02 36 -1.25913856e+02 -1.03590364e+02 -1.38434840e+01 | -1.25913856e+02 -1.03590364e+02 -1.38434840e+01 37 1.15955965e+02 9.17368558e+01 1.64125639e+01 | 1.15955965e+02 9.17368558e+01 1.64125639e+01 38 -7.40388768e+01 1.11862285e+02 7.01410569e+01 | -7.40388768e+01 1.11862285e+02 7.01410569e+01 39 -1.86662995e-01 1.15554325e-01 3.48042096e+00 | -1.86662995e-01 1.15554325e-01 3.48042096e+00 40 1.56711193e+02 -2.18409009e+02 3.26506312e+02 | 1.56711193e+02 -2.18409009e+02 3.26506312e+02 41 -8.42710152e+00 -1.23775862e+01 -5.84524442e+00 | -8.42710152e+00 -1.23775862e+01 -5.84524442e+00 42 -8.23757947e+00 2.09829739e+01 8.97194137e-01 | -8.23757947e+00 2.09829739e+01 8.97194137e-01 43 1.33019798e+01 -5.65027652e+00 6.98435045e-01 | 1.33019798e+01 -5.65027652e+00 6.98435045e-01 44 3.75906394e+00 -8.37005870e+00 9.01103879e+00 | 3.75906394e+00 -8.37005870e+00 9.01103879e+00 45 1.21010881e+00 2.89871009e+00 1.86632404e+00 | 1.21010881e+00 2.89871009e+00 1.86632404e+00 46 2.26023484e+01 2.92001296e+00 1.19614973e+00 | 2.26023484e+01 2.92001296e+00 1.19614973e+00 47 1.39243333e+00 8.17280801e-01 3.71651617e-01 | 1.39243333e+00 8.17280801e-01 3.71651617e-01 48 -4.61444227e+01 -6.80807119e+01 -2.97288445e+01 | -4.61444227e+01 -6.80807119e+01 -2.97288445e+01 49 1.13108417e+01 3.30542629e+01 6.61123048e+01 | 1.13108417e+01 3.30542629e+01 6.61123048e+01 50 3.34165364e+01 4.18902187e+01 -2.81684696e+01 | 3.34165364e+01 4.18902187e+01 -2.81684696e+01 51 -8.53248145e-01 2.20905636e+00 -3.73256466e+00 | -8.53248145e-01 2.20905636e+00 -3.73256466e+00 52 -1.23444485e+02 2.33929427e+02 1.10288603e+02 | -1.23444485e+02 2.33929427e+02 1.10288603e+02 53 -5.99983468e+00 -4.95901975e+00 3.24305562e+00 | -5.99983468e+00 -4.95901975e+00 3.24305562e+00 54 4.57624121e-01 2.77492971e-01 3.48901745e-01 | 4.57624121e-01 2.77492971e-01 3.48901745e-01 55 -3.06793203e-01 -3.51514414e-01 -7.19663828e-01 | -3.06793203e-01 -3.51514414e-01 -7.19663828e-01 56 -8.40610878e+01 -9.24999367e+01 -6.80530923e+01 | -8.40610878e+01 -9.24999367e+01 -6.80530923e+01 57 8.20312178e+01 9.51253312e+01 6.76681449e+01 | 8.20312178e+01 9.51253312e+01 6.76681449e+01 58 -1.94820718e+02 -7.23631143e+01 -2.12706156e+02 | -1.94820718e+02 -7.23631143e+01 -2.12706156e+02 59 1.92201491e+02 7.57092195e+01 2.17393547e+02 | 1.92201491e+02 7.57092195e+01 2.17393547e+02 60 -2.54509043e+00 6.29165748e+00 6.76989318e+00 | -2.54509043e+00 6.29165748e+00 6.76989318e+00 61 -8.71372468e-01 6.08294042e-02 -9.47953180e-01 | -8.71372468e-01 6.08294042e-02 -9.47953180e-01 62 -7.78685078e+01 -2.12401381e+00 -3.69969143e+01 | -7.78685078e+01 -2.12401381e+00 -3.69969143e+01 63 8.67637384e+01 5.69906135e+00 3.79645165e+01 | 8.67637384e+01 5.69906135e+00 3.79645165e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pt (Configuration in file "config-Pt.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [62, 24, 7, 16, 37, 19, 43, 2, 21, 13, 31, 23, 27, 9, 59, 61, 3, 36, 54, 5, 29, 8, 25, 11, 1, 22, 40, 12, 46, 20, 50, 10, 53, 41, 55, 44, 17, 4, 48, 52, 26, 33, 45, 6, 35, 42, 28, 57, 38, 63, 30, 60, 39, 32, 18, 34, 58, 47, 56, 14, 51, 15, 0, 49] 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)) = 352.3800834792952 V(r_1,...,r_N) = 352.380083479296 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 -5.14404081e+01 -2.31193729e+01 -3.34100963e+01 | -5.14404081e+01 -2.31193729e+01 -3.34100963e+01 1 4.19895734e+01 2.92064098e+01 1.57925988e+01 | 4.19895734e+01 2.92064098e+01 1.57925988e+01 2 -8.16688360e+01 -9.30763857e-01 -9.99748757e+01 | -8.16688360e+01 -9.30763857e-01 -9.99748757e+01 3 2.76896865e+01 1.53718569e+01 3.34712910e+01 | 2.76896865e+01 1.53718569e+01 3.34712910e+01 4 9.10117780e+00 -1.20561913e+01 1.24555197e+01 | 9.10117780e+00 -1.20561913e+01 1.24555197e+01 5 -9.06264792e+00 -6.63931380e+00 -9.22583016e+00 | -9.06264792e+00 -6.63931380e+00 -9.22583016e+00 6 -1.14086274e+02 -4.70261665e+01 -6.84087404e+01 | -1.14086274e+02 -4.70261665e+01 -6.84087404e+01 7 8.19260898e+01 3.93072633e+01 4.02922718e+01 | 8.19260898e+01 3.93072633e+01 4.02922718e+01 8 -1.95934065e+02 -9.39545244e+01 -2.44771364e+02 | -1.95934065e+02 -9.39545244e+01 -2.44771364e+02 9 1.85103546e+02 9.88433480e+01 2.35905689e+02 | 1.85103546e+02 9.88433480e+01 2.35905689e+02 10 -9.42514868e-01 -5.66136906e-01 2.50426386e+00 | -9.42514868e-01 -5.66136906e-01 2.50426386e+00 11 7.71919095e-01 -1.84979667e+00 -1.50628383e+00 | 7.71919095e-01 -1.84979667e+00 -1.50628383e+00 12 8.89971953e+00 -4.73056206e+00 3.51755476e+00 | 8.89971953e+00 -4.73056206e+00 3.51755476e+00 13 6.30624143e+01 -7.29115736e+01 -4.78713710e+01 | 6.30624143e+01 -7.29115736e+01 -4.78713710e+01 14 -1.47697230e+02 -1.37356801e+02 -1.88974653e+02 | -1.47697230e+02 -1.37356801e+02 -1.88974653e+02 15 2.03287801e+02 1.22106910e+02 2.49716075e+02 | 2.03287801e+02 1.22106910e+02 2.49716075e+02 16 -3.63465122e+01 -2.80722224e+01 -4.15908754e+01 | -3.63465122e+01 -2.80722224e+01 -4.15908754e+01 17 2.40943750e+01 2.99682803e+01 6.45848951e+00 | 2.40943750e+01 2.99682803e+01 6.45848951e+00 18 -1.06658349e+01 -1.06746419e+01 -1.62009262e+01 | -1.06658349e+01 -1.06746419e+01 -1.62009262e+01 19 1.15180596e+01 1.15015520e+01 1.54652730e+01 | 1.15180596e+01 1.15015520e+01 1.54652730e+01 20 1.59043036e+01 5.28283701e-01 3.15251464e+01 | 1.59043036e+01 5.28283701e-01 3.15251464e+01 21 -8.21065143e+01 8.73554656e+01 -5.03034424e+01 | -8.21065143e+01 8.73554656e+01 -5.03034424e+01 22 -2.71777519e+00 2.67963449e+00 2.93276105e+00 | -2.71777519e+00 2.67963449e+00 2.93276105e+00 23 -2.25905162e+00 1.40134623e+00 -2.28801508e+00 | -2.25905162e+00 1.40134623e+00 -2.28801508e+00 24 -1.82017895e-01 -2.01457382e-01 1.14580216e+00 | -1.82017895e-01 -2.01457382e-01 1.14580216e+00 25 3.20879594e+01 -2.45938157e+01 -8.42854498e+01 | 3.20879594e+01 -2.45938157e+01 -8.42854498e+01 26 9.50688965e-01 1.76895387e+00 2.39042832e+00 | 9.50688965e-01 1.76895387e+00 2.39042832e+00 27 -1.53724974e+00 -2.86931593e+00 -1.31703573e+00 | -1.53724974e+00 -2.86931593e+00 -1.31703573e+00 28 -9.28476869e+00 -1.65239201e+01 -3.22509205e+00 | -9.28476869e+00 -1.65239201e+01 -3.22509205e+00 29 1.58633038e+01 1.27313024e+01 4.50224734e+00 | 1.58633038e+01 1.27313024e+01 4.50224734e+00 30 -1.58129277e+01 3.95365307e+01 5.11401873e+01 | -1.58129277e+01 3.95365307e+01 5.11401873e+01 31 -2.04381935e+01 2.94128414e+01 -3.04793262e+01 | -2.04381935e+01 2.94128414e+01 -3.04793262e+01 32 -4.42522299e+01 -1.78221238e+01 3.11806228e-01 | -4.42522299e+01 -1.78221238e+01 3.11806228e-01 33 3.46263508e+01 2.30973082e+01 -1.51976122e+01 | 3.46263508e+01 2.30973082e+01 -1.51976122e+01 34 1.58420398e+00 3.26729308e+01 -8.06119711e+01 | 1.58420398e+00 3.26729308e+01 -8.06119711e+01 35 1.87172209e+01 -1.47198174e+01 9.40352391e+01 | 1.87172209e+01 -1.47198174e+01 9.40352391e+01 36 -1.50318091e+02 -5.46609608e+01 -1.02892465e+02 | -1.50318091e+02 -5.46609608e+01 -1.02892465e+02 37 1.54167682e+02 3.50836164e+01 1.20425503e+02 | 1.54167682e+02 3.50836164e+01 1.20425503e+02 38 -4.83357497e+00 -3.22194854e+00 -2.50759840e+00 | -4.83357497e+00 -3.22194854e+00 -2.50759840e+00 39 -4.46542134e+01 -3.53217510e+01 2.95140870e+01 | -4.46542134e+01 -3.53217510e+01 2.95140870e+01 40 3.06399565e+00 -1.44220742e+01 2.98911582e+00 | 3.06399565e+00 -1.44220742e+01 2.98911582e+00 41 -8.96311191e+01 3.79188975e+01 -5.27713972e+01 | -8.96311191e+01 3.79188975e+01 -5.27713972e+01 42 -6.20240341e+01 6.47730330e+01 4.28969921e+01 | -6.20240341e+01 6.47730330e+01 4.28969921e+01 43 7.99185219e+00 1.01384191e+01 7.04959974e+00 | 7.99185219e+00 1.01384191e+01 7.04959974e+00 44 9.68707393e+01 -3.88588116e+01 5.98175518e+01 | 9.68707393e+01 -3.88588116e+01 5.98175518e+01 45 3.80422864e-02 2.05919953e+00 2.53607937e+00 | 3.80422864e-02 2.05919953e+00 2.53607937e+00 46 1.34421251e+01 4.89434421e+00 8.62367238e+00 | 1.34421251e+01 4.89434421e+00 8.62367238e+00 47 -5.90283816e+01 -7.81359564e+01 6.64575040e+01 | -5.90283816e+01 -7.81359564e+01 6.64575040e+01 48 -6.16069901e+00 5.45124605e+00 6.25016237e+00 | -6.16069901e+00 5.45124605e+00 6.25016237e+00 49 -1.12687155e+02 -6.67178549e+01 4.89215068e+01 | -1.12687155e+02 -6.67178549e+01 4.89215068e+01 50 2.89995412e+01 7.12353857e+01 -2.47203382e+01 | 2.89995412e+01 7.12353857e+01 -2.47203382e+01 51 3.32435719e+01 4.16512671e+01 -1.47738389e+01 | 3.32435719e+01 4.16512671e+01 -1.47738389e+01 52 3.13474137e+01 2.88982366e+01 -3.33945814e+01 | 3.13474137e+01 2.88982366e+01 -3.33945814e+01 53 1.60101964e+01 1.45705135e+01 1.12759512e+01 | 1.60101964e+01 1.45705135e+01 1.12759512e+01 54 -1.05089798e+01 -7.76115167e+00 -4.94609166e+00 | -1.05089798e+01 -7.76115167e+00 -4.94609166e+00 55 1.06696032e+01 7.58711323e+00 4.76063559e+00 | 1.06696032e+01 7.58711323e+00 4.76063559e+00 56 7.49336733e+01 -1.33413592e+02 2.69894193e+01 | 7.49336733e+01 -1.33413592e+02 2.69894193e+01 57 1.50718594e+01 4.33662148e+00 1.09876754e+01 | 1.50718594e+01 4.33662148e+00 1.09876754e+01 58 5.51699200e+00 -3.32568318e+01 5.52946923e+00 | 5.51699200e+00 -3.32568318e+01 5.52946923e+00 59 2.13030235e+01 1.05246412e+01 2.34463300e+01 | 2.13030235e+01 1.05246412e+01 2.34463300e+01 60 6.44239647e+01 7.72196779e+01 -5.88619169e+01 | 6.44239647e+01 7.72196779e+01 -5.88619169e+01 61 -2.70922074e-01 1.13108717e+00 2.74469400e-02 | -2.70922074e-01 1.13108717e+00 2.74469400e-02 62 1.13925020e+01 -1.19484602e+01 3.27753086e+01 | 1.13925020e+01 -1.19484602e+01 3.27753086e+01 63 8.87049841e-01 -6.25607247e-01 -3.25467585e-01 | 8.87049841e-01 -6.25607247e-01 -3.25467585e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt (Configuration in file "config-AgAlAuCuNiPdPt.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [39, 10, 34, 55, 47, 15, 41, 40, 24, 27, 1, 45, 60, 43, 20, 5, 58, 46, 42, 49, 14, 28, 33, 54, 8, 25, 30, 9, 21, 59, 26, 63, 32, 22, 2, 56, 57, 48, 38, 0, 7, 6, 18, 13, 51, 11, 17, 4, 37, 19, 61, 44, 52, 53, 23, 3, 35, 36, 16, 29, 12, 50, 62, 31] 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)) = 128.3034870687697 V(r_1,...,r_N) = 128.30348706876967 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 -2.74608761e+01 -2.90087558e+01 -3.00253742e+01 | -2.74608761e+01 -2.90087558e+01 -3.00253742e+01 1 -3.07621194e+01 -1.34070706e+01 7.76500005e+01 | -3.07621194e+01 -1.34070706e+01 7.76500005e+01 2 5.21183775e+01 6.01493360e+01 -7.32958378e+01 | 5.21183775e+01 6.01493360e+01 -7.32958378e+01 3 -6.39273985e+01 -7.35462207e+01 3.98510881e+01 | -6.39273985e+01 -7.35462207e+01 3.98510881e+01 4 9.26044408e+00 -2.06956812e+01 1.96694125e+01 | 9.26044408e+00 -2.06956812e+01 1.96694125e+01 5 -6.91238358e-01 -4.11398779e-01 -7.69459200e-01 | -6.91238358e-01 -4.11398779e-01 -7.69459200e-01 6 -1.08763364e+01 -4.88747075e+00 2.24467974e+00 | -1.08763364e+01 -4.88747075e+00 2.24467974e+00 7 1.71200162e+00 1.15294396e+01 -2.09140721e+01 | 1.71200162e+00 1.15294396e+01 -2.09140721e+01 8 6.82701744e-01 1.35557006e+00 1.48733970e+00 | 6.82701744e-01 1.35557006e+00 1.48733970e+00 9 -6.89260230e+01 9.26587160e+01 -4.08633182e+01 | -6.89260230e+01 9.26587160e+01 -4.08633182e+01 10 -2.61427842e+01 -2.21492895e+01 -2.81789486e+01 | -2.61427842e+01 -2.21492895e+01 -2.81789486e+01 11 2.67974516e+01 2.44651688e+01 2.56782287e+01 | 2.67974516e+01 2.44651688e+01 2.56782287e+01 12 8.93368990e+01 -1.20228958e+02 2.59396780e+01 | 8.93368990e+01 -1.20228958e+02 2.59396780e+01 13 6.25690442e+00 -2.35840755e-01 -6.68884564e-01 | 6.25690442e+00 -2.35840755e-01 -6.68884564e-01 14 -2.64022173e+01 1.98868605e+01 7.14752446e+00 | -2.64022173e+01 1.98868605e+01 7.14752446e+00 15 -1.15416389e+01 -1.79535947e+01 -4.80524552e-01 | -1.15416389e+01 -1.79535947e+01 -4.80524552e-01 16 -1.78127614e+00 -3.32664571e+00 -2.34195855e+00 | -1.78127614e+00 -3.32664571e+00 -2.34195855e+00 17 2.52892156e+00 -1.52070452e+01 -1.86615035e+01 | 2.52892156e+00 -1.52070452e+01 -1.86615035e+01 18 -7.89432912e+00 -8.72360941e+00 -1.28366193e+01 | -7.89432912e+00 -8.72360941e+00 -1.28366193e+01 19 -1.90919814e+01 3.83004777e+01 -1.97702997e+01 | -1.90919814e+01 3.83004777e+01 -1.97702997e+01 20 7.42945301e+00 -8.77902667e+00 1.35307115e+00 | 7.42945301e+00 -8.77902667e+00 1.35307115e+00 21 -4.84996806e+00 -1.38237199e+00 1.52552519e+01 | -4.84996806e+00 -1.38237199e+00 1.52552519e+01 22 -1.66486115e+01 2.73944091e+01 1.72171409e+01 | -1.66486115e+01 2.73944091e+01 1.72171409e+01 23 -8.39855174e+00 7.34613761e+00 -1.15521068e+01 | -8.39855174e+00 7.34613761e+00 -1.15521068e+01 24 6.81211431e+01 6.43364380e+01 -4.51467028e+01 | 6.81211431e+01 6.43364380e+01 -4.51467028e+01 25 6.52022447e+01 -4.58891639e+01 -4.09852032e+01 | 6.52022447e+01 -4.58891639e+01 -4.09852032e+01 26 -7.23933352e+00 -1.31452897e+01 -1.85509387e+01 | -7.23933352e+00 -1.31452897e+01 -1.85509387e+01 27 7.31580885e+00 1.31224427e+01 1.85258651e+01 | 7.31580885e+00 1.31224427e+01 1.85258651e+01 28 1.41886639e+01 1.14981614e+01 -1.04697229e+01 | 1.41886639e+01 1.14981614e+01 -1.04697229e+01 29 6.37254395e+00 -6.23154862e+00 -5.83899034e+00 | 6.37254395e+00 -6.23154862e+00 -5.83899034e+00 30 -3.07024645e+01 2.60205600e+01 6.51700592e+01 | -3.07024645e+01 2.60205600e+01 6.51700592e+01 31 4.26921999e-01 2.46690812e-01 1.28669876e+00 | 4.26921999e-01 2.46690812e-01 1.28669876e+00 32 -2.02088689e+00 -3.46821053e+00 -1.85370670e+00 | -2.02088689e+00 -3.46821053e+00 -1.85370670e+00 33 -3.41924478e+00 -1.35882320e+00 1.15593586e+01 | -3.41924478e+00 -1.35882320e+00 1.15593586e+01 34 1.88598560e+01 -4.55222876e+00 1.70047474e+00 | 1.88598560e+01 -4.55222876e+00 1.70047474e+00 35 5.51454456e-01 -4.69813354e+00 -1.91687516e+00 | 5.51454456e-01 -4.69813354e+00 -1.91687516e+00 36 -5.90228320e+01 -4.06345449e+01 -3.64338643e+01 | -5.90228320e+01 -4.06345449e+01 -3.64338643e+01 37 5.63910219e+01 3.80198593e+01 3.63410808e+01 | 5.63910219e+01 3.80198593e+01 3.63410808e+01 38 4.65485091e-01 6.00899572e-01 3.11981943e-01 | 4.65485091e-01 6.00899572e-01 3.11981943e-01 39 6.55642799e-01 -5.36281151e-01 -1.02205237e+00 | 6.55642799e-01 -5.36281151e-01 -1.02205237e+00 40 -3.68936354e+00 -9.14418105e+00 -6.27239532e-01 | -3.68936354e+00 -9.14418105e+00 -6.27239532e-01 41 -6.64252508e+01 -1.26152967e+01 3.97853847e+01 | -6.64252508e+01 -1.26152967e+01 3.97853847e+01 42 6.52038622e+01 2.76958387e+01 -3.75316222e+01 | 6.52038622e+01 2.76958387e+01 -3.75316222e+01 43 2.86997897e+00 5.17912083e+00 5.31128442e-01 | 2.86997897e+00 5.17912083e+00 5.31128442e-01 44 2.52241373e+00 -6.41471741e+00 8.71207287e+00 | 2.52241373e+00 -6.41471741e+00 8.71207287e+00 45 -7.76654088e-01 -6.30656435e-03 -6.71658113e-01 | -7.76654088e-01 -6.30656435e-03 -6.71658113e-01 46 -1.53867319e+01 -4.08886138e+01 -1.73029887e+01 | -1.53867319e+01 -4.08886138e+01 -1.73029887e+01 47 1.52848330e+01 4.25277054e+01 1.96982610e+01 | 1.52848330e+01 4.25277054e+01 1.96982610e+01 48 -7.80741833e+00 7.38026707e+00 1.19456038e+01 | -7.80741833e+00 7.38026707e+00 1.19456038e+01 49 -8.21394776e+00 -1.79782086e+01 1.86949383e+01 | -8.21394776e+00 -1.79782086e+01 1.86949383e+01 50 7.87463608e+00 8.54634798e+00 -1.25215431e+01 | 7.87463608e+00 8.54634798e+00 -1.25215431e+01 51 7.11245160e+00 4.72637040e+00 3.75321368e+00 | 7.11245160e+00 4.72637040e+00 3.75321368e+00 52 5.11777768e-01 1.01202586e+00 2.83607367e+00 | 5.11777768e-01 1.01202586e+00 2.83607367e+00 53 3.98656795e-01 4.93358097e-01 2.65259338e-01 | 3.98656795e-01 4.93358097e-01 2.65259338e-01 54 -1.75420986e+00 -1.14763863e+00 -3.85514600e+00 | -1.75420986e+00 -1.14763863e+00 -3.85514600e+00 55 1.86201742e+00 1.26944238e+00 3.52469742e+00 | 1.86201742e+00 1.26944238e+00 3.52469742e+00 56 -3.67119664e+00 -2.80788194e-01 1.05714493e+01 | -3.67119664e+00 -2.80788194e-01 1.05714493e+01 57 1.17668308e+01 -9.04323459e+00 -1.48135964e+01 | 1.17668308e+01 -9.04323459e+00 -1.48135964e+01 58 -2.57223428e+01 -2.21407208e+01 -1.89511113e+01 | -2.57223428e+01 -2.21407208e+01 -1.89511113e+01 59 1.93674168e+01 2.86419848e+01 2.49491925e+01 | 1.93674168e+01 2.86419848e+01 2.49491925e+01 60 4.06380543e+00 -1.59379984e+00 -2.05542581e+00 | 4.06380543e+00 -1.59379984e+00 -2.05542581e+00 61 6.92921485e-01 1.47989947e+00 1.33780364e+00 | 6.92921485e-01 1.47989947e+00 1.33780364e+00 62 -1.84571928e+01 3.02710581e+00 1.03505412e+00 | -1.84571928e+01 3.02710581e+00 1.03505412e+00 63 5.49887692e+00 1.28000759e+01 1.48782267e+01 | 5.49887692e+00 1.28000759e+01 1.48782267e+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.