!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = [36, 48, 6, 16, 13, 25, 2, 24, 62, 20, 59, 28, 23, 4, 61, 19, 3, 26, 29, 15, 9, 27, 41, 12, 7, 5, 17, 21, 11, 18, 35, 37, 53, 34, 33, 30, 0, 31, 43, 52, 60, 22, 55, 38, 56, 57, 58, 63, 1, 51, 54, 49, 39, 32, 50, 42, 44, 45, 46, 10, 40, 14, 8, 47] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 252.41478948 V(r_1,...,r_N) = 252.41478948 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 = [21, 11, 7, 44, 29, 17, 37, 2, 15, 48, 62, 1, 36, 34, 33, 8, 32, 5, 39, 26, 35, 0, 53, 46, 25, 24, 19, 31, 59, 4, 47, 27, 16, 14, 13, 20, 12, 6, 58, 18, 54, 55, 50, 56, 3, 52, 23, 30, 9, 60, 42, 63, 45, 22, 40, 41, 43, 61, 38, 28, 49, 57, 10, 51] 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)) = -61.3320573882 V(r_1,...,r_N) = -61.3320573882 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 -1.63762125e+00 -1.17201657e+00 -2.14299037e+00 | -1.63762125e+00 -1.17201657e+00 -2.14299037e+00 1 -3.54176001e+00 -4.63537679e+00 8.41988029e+00 | -3.54176001e+00 -4.63537679e+00 8.41988029e+00 2 4.51233750e+00 6.23832218e+00 -6.46549232e+00 | 4.51233750e+00 6.23832218e+00 -6.46549232e+00 3 2.02161588e+00 -4.07628235e+00 -5.17146755e+00 | 2.02161588e+00 -4.07628235e+00 -5.17146755e+00 4 -1.22712096e+00 -3.14380672e+00 -2.17025581e+00 | -1.22712096e+00 -3.14380672e+00 -2.17025581e+00 5 -1.82563482e+00 5.83562224e+00 -1.63145666e-01 | -1.82563482e+00 5.83562224e+00 -1.63145666e-01 6 -4.72311506e+00 -9.69101463e-01 -8.76758369e+00 | -4.72311506e+00 -9.69101463e-01 -8.76758369e+00 7 1.15049749e+01 -2.04193869e+01 -5.84553450e+00 | 1.15049749e+01 -2.04193869e+01 -5.84553450e+00 8 -9.25637663e-01 -4.02423888e-01 -4.92391635e-01 | -9.25637663e-01 -4.02423888e-01 -4.92391635e-01 9 1.05540093e+01 -6.80748790e+00 -6.04726608e+00 | 1.05540093e+01 -6.80748790e+00 -6.04726608e+00 10 4.25257256e-01 7.70045871e-01 -8.50659767e-01 | 4.25257256e-01 7.70045871e-01 -8.50659767e-01 11 -6.38487076e-01 -7.77592756e-02 3.79398062e-01 | -6.38487076e-01 -7.77592756e-02 3.79398062e-01 12 -2.12515311e+01 -1.47214921e+01 -1.94127312e+01 | -2.12515311e+01 -1.47214921e+01 -1.94127312e+01 13 2.18367134e+01 1.45680770e+01 1.97349637e+01 | 2.18367134e+01 1.45680770e+01 1.97349637e+01 14 -1.05761822e+01 8.16966099e+00 7.08666132e+00 | -1.05761822e+01 8.16966099e+00 7.08666132e+00 15 -1.34964427e+00 -3.74948422e-02 -9.84777722e-01 | -1.34964427e+00 -3.74948422e-02 -9.84777722e-01 16 4.17062041e-01 -1.17102495e-01 5.61717197e-01 | 4.17062041e-01 -1.17102495e-01 5.61717197e-01 17 3.93288211e-02 1.29165053e+00 -4.01715191e+00 | 3.93288211e-02 1.29165053e+00 -4.01715191e+00 18 -3.22823956e+00 -3.17449259e+00 -5.09406509e+00 | -3.22823956e+00 -3.17449259e+00 -5.09406509e+00 19 -6.28725470e+00 1.29577492e+01 -4.80182175e+00 | -6.28725470e+00 1.29577492e+01 -4.80182175e+00 20 -1.25462207e+00 -1.43031726e+00 6.48501379e+00 | -1.25462207e+00 -1.43031726e+00 6.48501379e+00 21 7.09926164e+00 9.15719655e-02 -3.40269076e+00 | 7.09926164e+00 9.15719655e-02 -3.40269076e+00 22 -4.21523662e+00 5.89968837e-02 2.16855446e+00 | -4.21523662e+00 5.89968837e-02 2.16855446e+00 23 -6.45942431e-01 1.92538716e+00 -1.07612587e+00 | -6.45942431e-01 1.92538716e+00 -1.07612587e+00 24 -3.10407274e+00 -3.87077207e+00 -5.73762984e+00 | -3.10407274e+00 -3.87077207e+00 -5.73762984e+00 25 3.75908706e+00 3.74915632e+00 4.94390774e+00 | 3.75908706e+00 3.74915632e+00 4.94390774e+00 26 -1.42598482e+01 -7.11017312e+00 -1.26958916e+01 | -1.42598482e+01 -7.11017312e+00 -1.26958916e+01 27 1.41022945e+01 7.20734600e+00 1.28639757e+01 | 1.41022945e+01 7.20734600e+00 1.28639757e+01 28 -3.03287652e+00 -3.83911301e+00 -5.70943908e+00 | -3.03287652e+00 -3.83911301e+00 -5.70943908e+00 29 4.91630304e+00 4.17349632e+00 4.17973835e+00 | 4.91630304e+00 4.17349632e+00 4.17973835e+00 30 1.05174294e+01 -8.96218164e+00 8.23124123e+00 | 1.05174294e+01 -8.96218164e+00 8.23124123e+00 31 -2.57396880e+00 8.86460924e+00 -8.05572920e+00 | -2.57396880e+00 8.86460924e+00 -8.05572920e+00 32 -1.77901150e+00 -1.83941026e+00 -1.05317745e+00 | -1.77901150e+00 -1.83941026e+00 -1.05317745e+00 33 3.73898321e-01 -7.91903068e-01 3.35179517e+00 | 3.73898321e-01 -7.91903068e-01 3.35179517e+00 34 2.54225788e+00 3.71337810e+00 8.84763365e-01 | 2.54225788e+00 3.71337810e+00 8.84763365e-01 35 -9.95904319e+00 -6.91930517e+00 8.69618964e+00 | -9.95904319e+00 -6.91930517e+00 8.69618964e+00 36 -6.56335693e-01 -2.44937373e+00 -9.87663453e-01 | -6.56335693e-01 -2.44937373e+00 -9.87663453e-01 37 -7.27935273e-01 8.73420511e-01 1.64006851e+00 | -7.27935273e-01 8.73420511e-01 1.64006851e+00 38 -2.29504631e+00 -4.47466811e-01 -3.10238671e+00 | -2.29504631e+00 -4.47466811e-01 -3.10238671e+00 39 2.45854344e+00 6.16506309e-01 2.72545144e+00 | 2.45854344e+00 6.16506309e-01 2.72545144e+00 40 5.25447740e+00 -3.98696290e+00 2.11844354e+00 | 5.25447740e+00 -3.98696290e+00 2.11844354e+00 41 -5.15649239e+00 -3.69803694e-01 4.39696338e+00 | -5.15649239e+00 -3.69803694e-01 4.39696338e+00 42 6.23993878e+00 -2.24518280e+00 -3.37193312e+00 | 6.23993878e+00 -2.24518280e+00 -3.37193312e+00 43 3.46867693e+00 -2.58982214e+00 -4.77665640e+00 | 3.46867693e+00 -2.58982214e+00 -4.77665640e+00 44 -4.95125898e+00 -5.18961510e+00 -5.07058929e+00 | -4.95125898e+00 -5.18961510e+00 -5.07058929e+00 45 4.66217584e+00 5.55395470e+00 4.76980178e+00 | 4.66217584e+00 5.55395470e+00 4.76980178e+00 46 -9.17186165e+00 -9.06678287e+00 -4.42629069e+00 | -9.17186165e+00 -9.06678287e+00 -4.42629069e+00 47 6.98621824e+00 8.15788379e+00 7.08552365e+00 | 6.98621824e+00 8.15788379e+00 7.08552365e+00 48 -8.37673292e+00 2.33824724e+01 1.19056441e+01 | -8.37673292e+00 2.33824724e+01 1.19056441e+01 49 7.81613834e+00 -3.42530495e+00 -3.87569907e+00 | 7.81613834e+00 -3.42530495e+00 -3.87569907e+00 50 -4.99900757e+00 1.00974382e-01 7.33492950e+00 | -4.99900757e+00 1.00974382e-01 7.33492950e+00 51 -1.85364464e-01 -1.14859398e-02 -4.78352322e-01 | -1.85364464e-01 -1.14859398e-02 -4.78352322e-01 52 -3.57903424e+00 -1.30345165e+01 -7.28708206e+00 | -3.57903424e+00 -1.30345165e+01 -7.28708206e+00 53 1.21203423e+00 9.01608797e+00 1.18299273e+01 | 1.21203423e+00 9.01608797e+00 1.18299273e+01 54 -8.87813573e+00 3.44621627e+00 2.91352270e+00 | -8.87813573e+00 3.44621627e+00 2.91352270e+00 55 4.66706873e-01 -4.91367859e-01 -3.66961376e-01 | 4.66706873e-01 -4.91367859e-01 -3.66961376e-01 56 1.00095635e+01 7.17332069e+00 -8.68586421e+00 | 1.00095635e+01 7.17332069e+00 -8.68586421e+00 57 -1.88495951e+00 -3.16656734e+00 3.24593606e+00 | -1.88495951e+00 -3.16656734e+00 3.24593606e+00 58 1.58532369e+00 -3.50468488e+00 3.70075713e+00 | 1.58532369e+00 -3.50468488e+00 3.70075713e+00 59 6.93035701e-01 1.32305830e+00 -1.15341690e+00 | 6.93035701e-01 1.32305830e+00 -1.15341690e+00 60 -2.86762726e+00 1.04719460e+00 2.72657523e+00 | -2.86762726e+00 1.04719460e+00 2.72657523e+00 61 2.29991670e+00 1.67964513e+00 2.29777702e+00 | 2.29991670e+00 1.67964513e+00 2.29777702e+00 62 -2.11246553e+00 -1.59970534e+00 -3.08615012e+00 | -2.11246553e+00 -1.59970534e+00 -3.08615012e+00 63 6.10452776e+00 4.11023733e+00 1.47943142e-01 | 6.10452776e+00 4.11023733e+00 1.47943142e-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 = [2, 55, 0, 11, 44, 60, 45, 63, 41, 28, 61, 3, 21, 38, 32, 39, 27, 59, 62, 48, 37, 12, 57, 56, 25, 24, 53, 16, 9, 30, 29, 33, 14, 31, 40, 46, 49, 20, 13, 15, 34, 8, 58, 51, 4, 6, 35, 52, 19, 36, 54, 43, 47, 26, 50, 1, 23, 22, 42, 17, 5, 10, 18, 7] 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)) = 524.828441834 V(r_1,...,r_N) = 524.828441834 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 -8.23636457e+01 -2.23180238e+02 -9.92786644e+01 | -8.23636457e+01 -2.23180238e+02 -9.92786644e+01 1 8.42642253e+01 2.13815141e+02 8.92076234e+01 | 8.42642253e+01 2.13815141e+02 8.92076234e+01 2 -6.20255723e+00 -4.93780287e+00 -9.54749607e+00 | -6.20255723e+00 -4.93780287e+00 -9.54749607e+00 3 -3.88805871e+01 1.85972058e+00 2.27272994e+01 | -3.88805871e+01 1.85972058e+00 2.27272994e+01 4 -3.74195764e+01 -4.86105803e+01 -5.22581949e+01 | -3.74195764e+01 -4.86105803e+01 -5.22581949e+01 5 3.38311543e+01 4.11427285e+01 4.57731586e+01 | 3.38311543e+01 4.11427285e+01 4.57731586e+01 6 -1.15071210e+01 2.50045648e+00 8.25265570e-01 | -1.15071210e+01 2.50045648e+00 8.25265570e-01 7 1.03401493e+01 -1.56257597e+00 7.33816085e+00 | 1.03401493e+01 -1.56257597e+00 7.33816085e+00 8 -2.95483195e+01 -2.37161592e+01 -1.18730392e+01 | -2.95483195e+01 -2.37161592e+01 -1.18730392e+01 9 4.57082731e+01 3.13506502e+00 -1.83538264e+01 | 4.57082731e+01 3.13506502e+00 -1.83538264e+01 10 -4.83914753e+01 -4.95024270e+01 -5.68211103e+01 | -4.83914753e+01 -4.95024270e+01 -5.68211103e+01 11 7.06567987e+01 2.59763374e+01 2.04376166e+01 | 7.06567987e+01 2.59763374e+01 2.04376166e+01 12 8.90971931e-01 -5.19608756e-01 1.81299614e+00 | 8.90971931e-01 -5.19608756e-01 1.81299614e+00 13 -1.28572758e+00 -2.22193407e-02 7.24226339e-02 | -1.28572758e+00 -2.22193407e-02 7.24226339e-02 14 7.84963688e+00 -8.25279630e+00 4.36292103e+01 | 7.84963688e+00 -8.25279630e+00 4.36292103e+01 15 3.02263637e+00 -1.33989941e+00 -1.23331185e+01 | 3.02263637e+00 -1.33989941e+00 -1.23331185e+01 16 -3.19480372e-02 -7.30874629e-01 -4.21399282e-02 | -3.19480372e-02 -7.30874629e-01 -4.21399282e-02 17 -1.27370736e+01 1.37385275e+01 -1.23149714e+01 | -1.27370736e+01 1.37385275e+01 -1.23149714e+01 18 -1.27315872e+00 1.21054720e-01 -1.19526129e+01 | -1.27315872e+00 1.21054720e-01 -1.19526129e+01 19 -1.58576064e+00 5.17178840e+00 2.94364630e+00 | -1.58576064e+00 5.17178840e+00 2.94364630e+00 20 1.38175814e+01 -1.93541154e+01 1.08237365e+01 | 1.38175814e+01 -1.93541154e+01 1.08237365e+01 21 1.00832141e+02 -3.22507172e+01 -2.35898198e+01 | 1.00832141e+02 -3.22507172e+01 -2.35898198e+01 22 -7.88672933e+00 3.05828669e+00 1.03415217e+00 | -7.88672933e+00 3.05828669e+00 1.03415217e+00 23 -2.47612462e+01 7.36821326e+01 -2.02864430e+01 | -2.47612462e+01 7.36821326e+01 -2.02864430e+01 24 2.61607628e+01 3.53092521e+01 -3.39583843e+01 | 2.61607628e+01 3.53092521e+01 -3.39583843e+01 25 -2.38666165e+00 -5.45417291e+00 2.50591249e+00 | -2.38666165e+00 -5.45417291e+00 2.50591249e+00 26 -4.56221461e+01 -6.93662485e+01 -8.28119694e+01 | -4.56221461e+01 -6.93662485e+01 -8.28119694e+01 27 5.27400473e+01 7.48711464e+01 7.30477715e+01 | 5.27400473e+01 7.48711464e+01 7.30477715e+01 28 -1.77819865e+01 1.64656835e+01 3.47431847e+01 | -1.77819865e+01 1.64656835e+01 3.47431847e+01 29 5.93346956e+01 -6.07942546e+01 -4.93945733e+01 | 5.93346956e+01 -6.07942546e+01 -4.93945733e+01 30 -1.79514556e+01 -2.34661613e+01 -1.99333672e+01 | -1.79514556e+01 -2.34661613e+01 -1.99333672e+01 31 1.71029243e+01 2.95992308e+01 2.79853162e+01 | 1.71029243e+01 2.95992308e+01 2.79853162e+01 32 1.03032318e+00 9.44162955e-01 7.41284604e-01 | 1.03032318e+00 9.44162955e-01 7.41284604e-01 33 -4.68672903e+01 1.56201510e+01 1.72932351e+01 | -4.68672903e+01 1.56201510e+01 1.72932351e+01 34 3.66942733e+01 -8.99473616e+00 -1.62297295e+01 | 3.66942733e+01 -8.99473616e+00 -1.62297295e+01 35 -1.33501354e+02 -1.38063549e+02 7.58264556e+01 | -1.33501354e+02 -1.38063549e+02 7.58264556e+01 36 -8.68034641e-02 -1.36964420e+01 4.94126365e+00 | -8.68034641e-02 -1.36964420e+01 4.94126365e+00 37 -3.24215454e+00 -3.14122826e+00 4.91530145e+00 | -3.24215454e+00 -3.14122826e+00 4.91530145e+00 38 7.11240023e-01 3.74511102e-01 1.86199328e-01 | 7.11240023e-01 3.74511102e-01 1.86199328e-01 39 -1.33915553e+00 -1.50367671e+00 4.94237908e-01 | -1.33915553e+00 -1.50367671e+00 4.94237908e-01 40 6.50014916e-01 -2.26397221e+00 -3.35191380e-01 | 6.50014916e-01 -2.26397221e+00 -3.35191380e-01 41 4.79402534e+01 -8.99420591e+01 -1.44535209e+02 | 4.79402534e+01 -8.99420591e+01 -1.44535209e+02 42 1.85753484e+01 1.34111412e+01 -2.31126649e+01 | 1.85753484e+01 1.34111412e+01 -2.31126649e+01 43 1.83205562e+02 -7.03598132e+01 -6.14091267e+01 | 1.83205562e+02 -7.03598132e+01 -6.14091267e+01 44 -1.22004484e+02 -6.24539422e+01 -4.31567254e+01 | -1.22004484e+02 -6.24539422e+01 -4.31567254e+01 45 1.25281978e+02 5.96167423e+01 4.57235924e+01 | 1.25281978e+02 5.96167423e+01 4.57235924e+01 46 -6.45367167e+01 7.10255689e+01 1.55447332e+02 | -6.45367167e+01 7.10255689e+01 1.55447332e+02 47 -2.56572491e+00 1.03568485e+01 1.08078893e+01 | -2.56572491e+00 1.03568485e+01 1.08078893e+01 48 -3.67818513e+01 -6.53683114e+01 -6.16366242e+01 | -3.67818513e+01 -6.53683114e+01 -6.16366242e+01 49 2.78480237e+01 6.53268868e+01 6.46287619e+01 | 2.78480237e+01 6.53268868e+01 6.46287619e+01 50 -6.91528676e+01 -3.70567096e+01 4.34844664e+01 | -6.91528676e+01 -3.70567096e+01 4.34844664e+01 51 -3.77314837e+01 2.40653031e+01 -1.79490831e+01 | -3.77314837e+01 2.40653031e+01 -1.79490831e+01 52 -2.94464169e+01 -1.64867467e+01 -4.79490196e+01 | -2.94464169e+01 -1.64867467e+01 -4.79490196e+01 53 3.05499964e+01 1.77647552e+01 4.85227482e+01 | 3.05499964e+01 1.77647552e+01 4.85227482e+01 54 -2.40714890e+01 -3.92909793e+01 -3.19799164e+01 | -2.40714890e+01 -3.92909793e+01 -3.19799164e+01 55 2.30362067e+01 4.27509413e+01 3.66899517e+01 | 2.30362067e+01 4.27509413e+01 3.66899517e+01 56 7.55026394e+01 5.31235049e+01 -1.12647705e+02 | 7.55026394e+01 5.31235049e+01 -1.12647705e+02 57 5.42541831e+01 8.51479225e+01 4.03302981e+01 | 5.42541831e+01 8.51479225e+01 4.03302981e+01 58 -5.68476073e+01 5.71003937e+01 4.75246638e+01 | -5.68476073e+01 5.71003937e+01 4.75246638e+01 59 1.90336639e+00 5.32324127e+00 3.40149523e+00 | 1.90336639e+00 5.32324127e+00 3.40149523e+00 60 -1.73185634e+02 6.94784785e+01 6.15290168e+01 | -1.73185634e+02 6.94784785e+01 6.15290168e+01 61 -1.27293817e+00 -1.73235620e-01 -9.65942959e-01 | -1.27293817e+00 -1.73235620e-01 -9.65942959e-01 62 -1.89195991e+02 -1.97784660e+02 -2.14164836e+02 | -1.89195991e+02 -1.97784660e+02 -2.14164836e+02 63 2.25711730e+02 1.87763808e+02 2.43425839e+02 | 2.25711730e+02 1.87763808e+02 2.43425839e+02 ------------------------------------------------------------------------------------------------------------------------- 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 = [46, 19, 26, 41, 49, 44, 16, 56, 10, 33, 8, 13, 53, 11, 36, 35, 6, 61, 28, 1, 48, 51, 23, 22, 57, 38, 2, 55, 18, 58, 40, 43, 45, 9, 37, 15, 14, 34, 25, 54, 30, 3, 60, 31, 5, 32, 0, 63, 20, 4, 52, 21, 50, 12, 39, 27, 7, 24, 29, 62, 42, 17, 59, 47] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 59.3751869563 V(r_1,...,r_N) = 59.3751869563 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 9.95856269e-01 1.08143811e+00 6.52543794e-01 | 9.95856269e-01 1.08143811e+00 6.52543794e-01 1 8.48963779e+00 -5.44342576e+00 -6.15228399e+00 | 8.48963779e+00 -5.44342576e+00 -6.15228399e+00 2 3.86063906e+00 9.65944336e-01 -5.28940981e+00 | 3.86063906e+00 9.65944336e-01 -5.28940981e+00 3 -5.02967100e+00 -1.02257810e+00 3.25552481e+00 | -5.02967100e+00 -1.02257810e+00 3.25552481e+00 4 5.83718821e-02 7.16432084e-01 -3.09547020e-01 | 5.83718821e-02 7.16432084e-01 -3.09547020e-01 5 -4.60677470e+01 2.16320524e+01 -1.53821717e+01 | -4.60677470e+01 2.16320524e+01 -1.53821717e+01 6 -1.34635106e+01 2.13771174e+00 1.09823647e+01 | -1.34635106e+01 2.13771174e+00 1.09823647e+01 7 1.61044075e+00 1.79725783e+00 6.99087215e-01 | 1.61044075e+00 1.79725783e+00 6.99087215e-01 8 -2.99273038e-01 2.93729687e-01 6.88791804e-01 | -2.99273038e-01 2.93729687e-01 6.88791804e-01 9 -1.11851583e+01 2.61715828e+00 1.21724039e+00 | -1.11851583e+01 2.61715828e+00 1.21724039e+00 10 -1.26928357e+01 -2.97895320e+01 -3.19849908e+01 | -1.26928357e+01 -2.97895320e+01 -3.19849908e+01 11 1.79154957e+01 3.39283684e+01 2.55483801e+01 | 1.79154957e+01 3.39283684e+01 2.55483801e+01 12 2.14375159e+00 -1.18775416e+01 1.85116617e+00 | 2.14375159e+00 -1.18775416e+01 1.85116617e+00 13 1.13242962e+01 1.65987197e+00 -7.80261363e+00 | 1.13242962e+01 1.65987197e+00 -7.80261363e+00 14 4.09568326e+00 8.23547090e+00 -8.04029142e+00 | 4.09568326e+00 8.23547090e+00 -8.04029142e+00 15 -1.11946865e+01 2.20916654e+01 -3.69927503e+00 | -1.11946865e+01 2.20916654e+01 -3.69927503e+00 16 -1.51419843e+00 -1.30372595e-01 -2.92103430e+00 | -1.51419843e+00 -1.30372595e-01 -2.92103430e+00 17 9.17885812e-02 -1.53578856e+01 -3.31259179e+00 | 9.17885812e-02 -1.53578856e+01 -3.31259179e+00 18 -6.63239753e-02 -2.16209147e-01 1.02176734e+00 | -6.63239753e-02 -2.16209147e-01 1.02176734e+00 19 -3.58971120e-01 -5.21848215e-01 -1.28868504e-01 | -3.58971120e-01 -5.21848215e-01 -1.28868504e-01 20 -9.73946089e+00 1.82185091e+00 -1.70443228e+01 | -9.73946089e+00 1.82185091e+00 -1.70443228e+01 21 -2.98245472e+01 1.14506404e+01 -1.87018708e+01 | -2.98245472e+01 1.14506404e+01 -1.87018708e+01 22 2.34882500e+00 9.59927857e+00 8.20937456e-01 | 2.34882500e+00 9.59927857e+00 8.20937456e-01 23 -1.12707212e+00 5.87191632e+00 4.60730863e+00 | -1.12707212e+00 5.87191632e+00 4.60730863e+00 24 6.03475800e+00 -3.86404704e-02 -3.56577995e+00 | 6.03475800e+00 -3.86404704e-02 -3.56577995e+00 25 5.99593391e+01 -8.57910797e+01 -4.05072750e+01 | 5.99593391e+01 -8.57910797e+01 -4.05072750e+01 26 -7.99119876e-01 -7.89015241e-01 -2.68589120e-01 | -7.99119876e-01 -7.89015241e-01 -2.68589120e-01 27 2.31299416e-01 4.24581273e-01 8.27681339e-01 | 2.31299416e-01 4.24581273e-01 8.27681339e-01 28 -1.07171023e+00 -1.52514692e+00 -3.32647666e+00 | -1.07171023e+00 -1.52514692e+00 -3.32647666e+00 29 3.12687829e+00 2.42126494e+00 2.00804807e+00 | 3.12687829e+00 2.42126494e+00 2.00804807e+00 30 -6.01880620e+01 8.57333322e+01 4.08060369e+01 | -6.01880620e+01 8.57333322e+01 4.08060369e+01 31 -1.75881833e+01 2.10074356e+01 -2.84461584e+00 | -1.75881833e+01 2.10074356e+01 -2.84461584e+00 32 -8.37835641e+00 -8.53297265e+00 -6.78778199e+00 | -8.37835641e+00 -8.53297265e+00 -6.78778199e+00 33 1.55690029e+01 1.63933563e+00 1.55176515e+00 | 1.55690029e+01 1.63933563e+00 1.55176515e+00 34 -5.76238782e+01 -3.73545058e+01 -2.04305769e+01 | -5.76238782e+01 -3.73545058e+01 -2.04305769e+01 35 5.58122296e+01 3.28619396e+01 2.19175808e+01 | 5.58122296e+01 3.28619396e+01 2.19175808e+01 36 3.58463200e-01 -1.16228408e+00 -1.46854891e+00 | 3.58463200e-01 -1.16228408e+00 -1.46854891e+00 37 -1.68428241e+01 -1.30085386e+01 2.31296660e+01 | -1.68428241e+01 -1.30085386e+01 2.31296660e+01 38 -7.25986247e+00 7.76146527e+00 5.49770757e+00 | -7.25986247e+00 7.76146527e+00 5.49770757e+00 39 -9.32118298e-02 9.48718199e-02 -5.84079116e-01 | -9.32118298e-02 9.48718199e-02 -5.84079116e-01 40 3.74148508e+01 -3.23331218e+01 2.05479385e+01 | 3.74148508e+01 -3.23331218e+01 2.05479385e+01 41 -1.18082905e+01 1.42962807e+01 -2.00911559e+01 | -1.18082905e+01 1.42962807e+01 -2.00911559e+01 42 4.51523825e+00 -1.50913078e+01 1.89736164e+01 | 4.51523825e+00 -1.50913078e+01 1.89736164e+01 43 2.74845800e+00 -3.18143588e+00 -4.46976904e+00 | 2.74845800e+00 -3.18143588e+00 -4.46976904e+00 44 1.04411368e+01 -1.54231475e+01 2.05766582e+01 | 1.04411368e+01 -1.54231475e+01 2.05766582e+01 45 5.03611353e-01 4.48504054e-01 4.36691549e-01 | 5.03611353e-01 4.48504054e-01 4.36691549e-01 46 1.77696488e+01 1.42859848e+01 -2.20355430e+01 | 1.77696488e+01 1.42859848e+01 -2.20355430e+01 47 -2.98156916e-01 8.29640408e-02 -1.28142275e+00 | -2.98156916e-01 8.29640408e-02 -1.28142275e+00 48 -6.14603193e+01 -3.52401415e+01 -3.29267243e+01 | -6.14603193e+01 -3.52401415e+01 -3.29267243e+01 49 6.26215302e+01 3.51668030e+01 3.31704705e+01 | 6.26215302e+01 3.51668030e+01 3.31704705e+01 50 -3.09611579e+00 -3.16885470e+00 -5.93155918e+00 | -3.09611579e+00 -3.16885470e+00 -5.93155918e+00 51 2.40847821e+00 3.16460667e+00 4.94968802e+00 | 2.40847821e+00 3.16460667e+00 4.94968802e+00 52 -4.80739391e+01 -6.48232218e+01 -3.86724107e+01 | -4.80739391e+01 -6.48232218e+01 -3.86724107e+01 53 2.51401731e+01 4.26886190e+01 4.93914967e+01 | 2.51401731e+01 4.26886190e+01 4.93914967e+01 54 1.37397200e+00 7.96810035e-02 -2.94791390e-03 | 1.37397200e+00 7.96810035e-02 -2.94791390e-03 55 1.35853122e-01 -1.48195348e+00 -9.60742466e-01 | 1.35853122e-01 -1.48195348e+00 -9.60742466e-01 56 4.19328681e+01 -7.21073194e+00 3.54788574e+01 | 4.19328681e+01 -7.21073194e+00 3.54788574e+01 57 -4.48813198e+01 3.73550348e+01 -3.40239271e+01 | -4.48813198e+01 3.73550348e+01 -3.40239271e+01 58 1.69680047e+01 -2.09985964e+01 3.01123898e+00 | 1.69680047e+01 -2.09985964e+01 3.01123898e+00 59 -6.18141877e-01 -4.62144801e-01 -3.14415390e-01 | -6.18141877e-01 -4.62144801e-01 -3.14415390e-01 60 4.30016450e+01 -3.42777907e+01 3.93069505e+01 | 4.30016450e+01 -3.42777907e+01 3.93069505e+01 61 -1.10067335e+00 -4.60089285e-01 -1.10943602e+00 | -1.10067335e+00 -4.60089285e-01 -1.10943602e+00 62 2.09206581e+01 1.95631254e+01 -1.21353052e+01 | 2.09206581e+01 1.95631254e+01 -1.21353052e+01 63 1.82273798e+00 1.73749682e+00 1.58114935e+00 | 1.82273798e+00 1.73749682e+00 1.58114935e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [63, 8, 45, 40, 25, 41, 15, 54, 1, 55, 46, 12, 11, 28, 21, 6, 62, 51, 60, 58, 29, 14, 56, 27, 38, 4, 50, 23, 13, 20, 39, 35, 48, 43, 59, 31, 57, 53, 24, 30, 3, 5, 44, 33, 42, 2, 10, 61, 32, 52, 26, 17, 49, 37, 7, 9, 22, 36, 19, 34, 18, 47, 16, 0] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -25.7381886504 V(r_1,...,r_N) = -25.7381886504 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 1.26212917e+00 1.25123364e+00 1.28229381e+00 | 1.26212917e+00 1.25123364e+00 1.28229381e+00 1 1.40975082e+01 -1.20951585e+01 -8.75106746e-01 | 1.40975082e+01 -1.20951585e+01 -8.75106746e-01 2 -1.10030113e+00 -1.89768089e+00 -1.58402642e+00 | -1.10030113e+00 -1.89768089e+00 -1.58402642e+00 3 -1.39111577e+01 -1.27649151e+01 1.30022462e+01 | -1.39111577e+01 -1.27649151e+01 1.30022462e+01 4 -3.01417924e+00 -2.06641911e+01 -2.86763186e+01 | -3.01417924e+00 -2.06641911e+01 -2.86763186e+01 5 7.23532099e+00 1.25574722e+01 2.38753578e+01 | 7.23532099e+00 1.25574722e+01 2.38753578e+01 6 -1.38884049e+01 1.21139068e+01 1.16522288e+00 | -1.38884049e+01 1.21139068e+01 1.16522288e+00 7 -2.39381430e+01 -1.04468293e+01 7.44686403e+00 | -2.39381430e+01 -1.04468293e+01 7.44686403e+00 8 6.92925023e-02 5.61157253e-01 4.45655772e-01 | 6.92925023e-02 5.61157253e-01 4.45655772e-01 9 2.92179019e+00 -3.31284645e+00 -5.16247232e+00 | 2.92179019e+00 -3.31284645e+00 -5.16247232e+00 10 -7.59292314e+00 -7.51473796e+00 -1.00873357e+01 | -7.59292314e+00 -7.51473796e+00 -1.00873357e+01 11 6.65795346e+00 7.59297553e+00 1.07014976e+01 | 6.65795346e+00 7.59297553e+00 1.07014976e+01 12 -5.01839175e+01 -3.25214929e+01 -5.34770248e+01 | -5.01839175e+01 -3.25214929e+01 -5.34770248e+01 13 5.09946229e+01 3.14498321e+01 5.25694879e+01 | 5.09946229e+01 3.14498321e+01 5.25694879e+01 14 -1.57923947e+01 -1.13521360e+01 -1.09503848e+01 | -1.57923947e+01 -1.13521360e+01 -1.09503848e+01 15 1.00122575e+01 1.72758929e+01 1.52174561e+01 | 1.00122575e+01 1.72758929e+01 1.52174561e+01 16 -5.81760442e+00 -2.35990858e+00 -4.97640717e+00 | -5.81760442e+00 -2.35990858e+00 -4.97640717e+00 17 6.15838882e+00 3.44671198e+00 4.09574399e+00 | 6.15838882e+00 3.44671198e+00 4.09574399e+00 18 1.32653867e-01 -7.36265915e-01 1.45864831e+00 | 1.32653867e-01 -7.36265915e-01 1.45864831e+00 19 -3.47590861e+00 2.38122925e+00 -2.30904199e+00 | -3.47590861e+00 2.38122925e+00 -2.30904199e+00 20 3.25343410e+00 7.55944608e+00 -2.08459096e+01 | 3.25343410e+00 7.55944608e+00 -2.08459096e+01 21 4.79748538e+00 8.02000213e+00 -2.30488877e+01 | 4.79748538e+00 8.02000213e+00 -2.30488877e+01 22 6.59422315e-01 4.94330677e-01 2.12748354e-01 | 6.59422315e-01 4.94330677e-01 2.12748354e-01 23 3.76435459e-01 -1.25720246e+00 -4.86557826e-01 | 3.76435459e-01 -1.25720246e+00 -4.86557826e-01 24 1.17819049e+01 1.02324659e+01 -1.52962302e+01 | 1.17819049e+01 1.02324659e+01 -1.52962302e+01 25 -3.79046912e+01 2.53135111e+01 -2.08284393e+01 | -3.79046912e+01 2.53135111e+01 -2.08284393e+01 26 -3.60449305e-01 2.41052771e-02 2.14202262e+00 | -3.60449305e-01 2.41052771e-02 2.14202262e+00 27 -1.22530712e+00 -1.45941726e+00 1.56824103e-02 | -1.22530712e+00 -1.45941726e+00 1.56824103e-02 28 4.21721616e+01 -2.20561493e+01 2.42834275e+01 | 4.21721616e+01 -2.20561493e+01 2.42834275e+01 29 -5.27310622e-01 -2.61507974e-01 -3.22438892e-01 | -5.27310622e-01 -2.61507974e-01 -3.22438892e-01 30 2.01759862e+00 -1.25005704e+00 2.74384067e+00 | 2.01759862e+00 -1.25005704e+00 2.74384067e+00 31 -1.01817570e+00 6.84527420e-01 -2.24012273e+00 | -1.01817570e+00 6.84527420e-01 -2.24012273e+00 32 9.78848265e-01 8.16836829e-01 1.08676925e+00 | 9.78848265e-01 8.16836829e-01 1.08676925e+00 33 -2.63131261e+01 2.90127140e+01 -2.37951653e+01 | -2.63131261e+01 2.90127140e+01 -2.37951653e+01 34 3.57737497e+00 2.35622073e+00 9.00729534e+00 | 3.57737497e+00 2.35622073e+00 9.00729534e+00 35 1.19857308e+00 -3.19943378e-01 1.16626587e+00 | 1.19857308e+00 -3.19943378e-01 1.16626587e+00 36 2.62823741e+01 -2.84419850e+01 2.25345173e+01 | 2.62823741e+01 -2.84419850e+01 2.25345173e+01 37 -1.41723327e+01 -9.53581455e+00 1.38882780e+01 | -1.41723327e+01 -9.53581455e+00 1.38882780e+01 38 -2.16497131e+01 -1.04318685e+01 -1.24029334e+01 | -2.16497131e+01 -1.04318685e+01 -1.24029334e+01 39 2.22757327e+01 1.02507203e+01 1.16646257e+01 | 2.22757327e+01 1.02507203e+01 1.16646257e+01 40 5.39536932e-01 1.10952450e+00 1.60223007e-01 | 5.39536932e-01 1.10952450e+00 1.60223007e-01 41 -1.58318678e+01 -4.51610565e-01 1.05466023e+01 | -1.58318678e+01 -4.51610565e-01 1.05466023e+01 42 1.65456942e+01 1.30315099e+01 -2.46296395e+01 | 1.65456942e+01 1.30315099e+01 -2.46296395e+01 43 5.63391673e+00 -4.47132896e+00 -6.27241974e+00 | 5.63391673e+00 -4.47132896e+00 -6.27241974e+00 44 1.11085908e+00 -1.93763928e+01 5.64240386e+00 | 1.11085908e+00 -1.93763928e+01 5.64240386e+00 45 4.29582359e+00 3.26398964e+00 3.98839281e+00 | 4.29582359e+00 3.26398964e+00 3.98839281e+00 46 4.64162661e+00 2.03154909e+00 -1.37002698e+01 | 4.64162661e+00 2.03154909e+00 -1.37002698e+01 47 -1.55590521e+01 2.90084958e+00 6.19918477e+00 | -1.55590521e+01 2.90084958e+00 6.19918477e+00 48 -6.00301951e-01 -9.71812136e-01 -3.69420310e-01 | -6.00301951e-01 -9.71812136e-01 -3.69420310e-01 49 5.62633083e+00 -3.85837533e+00 -1.07282602e+01 | 5.62633083e+00 -3.85837533e+00 -1.07282602e+01 50 -1.21238760e+00 1.55552706e+00 6.12473153e-01 | -1.21238760e+00 1.55552706e+00 6.12473153e-01 51 -5.23300144e+00 2.88954307e+01 -4.76264342e+00 | -5.23300144e+00 2.88954307e+01 -4.76264342e+00 52 -1.65551651e+00 2.62677601e+00 9.20676853e-01 | -1.65551651e+00 2.62677601e+00 9.20676853e-01 53 8.30022352e-01 -1.49696514e-01 -7.86501663e-01 | 8.30022352e-01 -1.49696514e-01 -7.86501663e-01 54 -4.07940483e+00 6.23681734e+00 1.14715752e+01 | -4.07940483e+00 6.23681734e+00 1.14715752e+01 55 -6.31635357e-01 -1.33780487e+00 -7.00495488e-01 | -6.31635357e-01 -1.33780487e+00 -7.00495488e-01 56 1.05950655e+01 -3.64795246e+00 2.97955577e+01 | 1.05950655e+01 -3.64795246e+00 2.97955577e+01 57 -1.26153938e+00 -7.13805077e-01 5.16845781e-01 | -1.26153938e+00 -7.13805077e-01 5.16845781e-01 58 -2.80854423e+01 -6.17891670e+01 -1.78145715e+01 | -2.80854423e+01 -6.17891670e+01 -1.78145715e+01 59 2.95064783e+01 6.20615197e+01 1.92140277e+01 | 2.95064783e+01 6.20615197e+01 1.92140277e+01 60 -5.76878092e+00 -1.76456815e+01 -1.78097611e+01 | -5.76878092e+00 -1.76456815e+01 -1.78097611e+01 61 1.82992687e+01 2.85894221e+01 2.25146132e+01 | 1.82992687e+01 2.85894221e+01 2.25146132e+01 62 5.77561897e+00 -2.97549966e+01 4.73884674e+00 | 5.77561897e+00 -2.97549966e+01 4.73884674e+00 63 -5.08534245e-01 -8.49475549e-01 -1.38858431e+00 | -5.08534245e-01 -8.49475549e-01 -1.38858431e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [62, 41, 32, 21, 60, 33, 57, 42, 13, 35, 27, 30, 17, 8, 38, 28, 26, 12, 54, 36, 44, 3, 25, 31, 63, 22, 16, 10, 15, 51, 11, 23, 2, 5, 39, 9, 19, 50, 14, 34, 56, 1, 7, 53, 20, 55, 52, 61, 49, 48, 37, 29, 46, 43, 18, 45, 40, 6, 59, 58, 4, 47, 0, 24] 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)) = 476.573857315 V(r_1,...,r_N) = 476.573857315 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 -1.63134172e+01 -1.52682206e+01 -1.81953422e+01 | -1.63134172e+01 -1.52682206e+01 -1.81953422e+01 1 4.76827981e+01 -4.52045703e+01 -4.62125113e+00 | 4.76827981e+01 -4.52045703e+01 -4.62125113e+00 2 8.62096082e+00 2.13762783e+01 -1.75055219e+01 | 8.62096082e+00 2.13762783e+01 -1.75055219e+01 3 8.67799729e-01 1.11597781e+01 -3.86952143e+00 | 8.67799729e-01 1.11597781e+01 -3.86952143e+00 4 -8.19271420e+00 -9.01011689e+00 -6.78269076e+00 | -8.19271420e+00 -9.01011689e+00 -6.78269076e+00 5 6.04692791e+01 -1.92466737e+01 -1.57407326e+01 | 6.04692791e+01 -1.92466737e+01 -1.57407326e+01 6 -4.62149989e+01 3.60165858e+01 3.79480717e+01 | -4.62149989e+01 3.60165858e+01 3.79480717e+01 7 2.20823458e+00 -4.39772584e+01 9.10221936e+01 | 2.20823458e+00 -4.39772584e+01 9.10221936e+01 8 -1.65311564e+00 -7.87306958e-01 -8.42515420e-01 | -1.65311564e+00 -7.87306958e-01 -8.42515420e-01 9 -9.96278532e+01 7.64315345e+00 -7.57408819e+01 | -9.96278532e+01 7.64315345e+00 -7.57408819e+01 10 2.36184558e+01 3.20372788e+01 -1.96982301e+01 | 2.36184558e+01 3.20372788e+01 -1.96982301e+01 11 2.91061729e+02 -1.74841916e+02 -1.32692752e+02 | 2.91061729e+02 -1.74841916e+02 -1.32692752e+02 12 7.67777141e+01 -3.81972070e+01 9.60936297e+01 | 7.67777141e+01 -3.81972070e+01 9.60936297e+01 13 2.97302918e-01 3.04422012e-01 1.12472479e+00 | 2.97302918e-01 3.04422012e-01 1.12472479e+00 14 7.81484718e+00 -5.31380942e-01 -5.48468572e+00 | 7.81484718e+00 -5.31380942e-01 -5.48468572e+00 15 -5.87227043e+00 -8.39060766e+00 3.83679653e+00 | -5.87227043e+00 -8.39060766e+00 3.83679653e+00 16 -1.43630941e+01 -1.33977559e+01 -7.28798980e+00 | -1.43630941e+01 -1.33977559e+01 -7.28798980e+00 17 4.81433604e+01 -1.18241428e+01 -2.46246685e+01 | 4.81433604e+01 -1.18241428e+01 -2.46246685e+01 18 5.04684975e+00 8.60930125e+00 -7.52232164e+00 | 5.04684975e+00 8.60930125e+00 -7.52232164e+00 19 4.22134404e-02 -7.18236317e-01 1.77667351e-01 | 4.22134404e-02 -7.18236317e-01 1.77667351e-01 20 -4.98788553e+00 4.59665474e+01 -8.72824335e+01 | -4.98788553e+00 4.59665474e+01 -8.72824335e+01 21 2.12005726e+01 -5.00135874e+01 -7.43062359e+01 | 2.12005726e+01 -5.00135874e+01 -7.43062359e+01 22 -3.91489666e+01 2.25897976e+01 3.47526540e+01 | -3.91489666e+01 2.25897976e+01 3.47526540e+01 23 -2.98994971e+00 6.04034628e+00 -2.84797450e+00 | -2.98994971e+00 6.04034628e+00 -2.84797450e+00 24 -1.51863031e+00 -2.25462023e+00 -1.83135742e+00 | -1.51863031e+00 -2.25462023e+00 -1.83135742e+00 25 -2.05480936e+02 -2.64435769e+01 1.07498272e+02 | -2.05480936e+02 -2.64435769e+01 1.07498272e+02 26 2.03954366e+02 2.57287456e+01 -1.11538904e+02 | 2.03954366e+02 2.57287456e+01 -1.11538904e+02 27 5.45463849e+00 3.36692729e+00 3.13407549e+00 | 5.45463849e+00 3.36692729e+00 3.13407549e+00 28 -2.85312893e+02 1.84662653e+02 1.26380645e+02 | -2.85312893e+02 1.84662653e+02 1.26380645e+02 29 1.70702245e+01 -1.15085147e+01 -2.29479538e+01 | 1.70702245e+01 -1.15085147e+01 -2.29479538e+01 30 1.60431021e+01 3.40725810e+00 -9.94936252e+00 | 1.60431021e+01 3.40725810e+00 -9.94936252e+00 31 -1.25910089e+00 3.72657794e+00 9.55496656e-01 | -1.25910089e+00 3.72657794e+00 9.55496656e-01 32 -3.68884245e+01 -1.28136505e+02 -4.19593569e+01 | -3.68884245e+01 -1.28136505e+02 -4.19593569e+01 33 3.73755503e+01 1.25373890e+02 4.02231771e+01 | 3.73755503e+01 1.25373890e+02 4.02231771e+01 34 -5.79252741e+01 2.61651832e+01 2.64663699e+01 | -5.79252741e+01 2.61651832e+01 2.64663699e+01 35 -2.62231283e+00 -2.40035462e+00 2.30459618e+00 | -2.62231283e+00 -2.40035462e+00 2.30459618e+00 36 -6.94403874e-01 -5.02293715e-02 -7.99542746e-01 | -6.94403874e-01 -5.02293715e-02 -7.99542746e-01 37 3.61419136e+01 -2.44618420e+02 2.46475044e+02 | 3.61419136e+01 -2.44618420e+02 2.46475044e+02 38 -7.92708730e+00 -9.38328799e+00 -3.45547469e+00 | -7.92708730e+00 -9.38328799e+00 -3.45547469e+00 39 -3.38597596e+00 1.98182963e+00 8.63864609e+00 | -3.38597596e+00 1.98182963e+00 8.63864609e+00 40 6.45906357e+00 -1.34648759e+01 9.30914581e+00 | 6.45906357e+00 -1.34648759e+01 9.30914581e+00 41 -7.24747104e+00 -4.45376062e+00 3.38918923e+00 | -7.24747104e+00 -4.45376062e+00 3.38918923e+00 42 -1.63917489e+01 -4.99002496e+00 -2.13867715e+01 | -1.63917489e+01 -4.99002496e+00 -2.13867715e+01 43 2.17899291e+01 1.15215854e+01 1.75252171e+01 | 2.17899291e+01 1.15215854e+01 1.75252171e+01 44 -1.56801826e+01 -2.06623464e+01 -1.72838432e+01 | -1.56801826e+01 -2.06623464e+01 -1.72838432e+01 45 1.80610291e+01 1.82389062e+01 2.01706832e+01 | 1.80610291e+01 1.82389062e+01 2.01706832e+01 46 -3.53982299e+01 2.44941115e+02 -2.46395089e+02 | -3.53982299e+01 2.44941115e+02 -2.46395089e+02 47 -1.36233751e+00 -2.03613570e+00 1.63695923e+00 | -1.36233751e+00 -2.03613570e+00 1.63695923e+00 48 -7.67109077e+01 -3.89838328e+01 -5.49874375e+01 | -7.67109077e+01 -3.89838328e+01 -5.49874375e+01 49 6.23577654e+01 4.34127675e+01 3.59468335e+01 | 6.23577654e+01 4.34127675e+01 3.59468335e+01 50 -3.79918250e+01 4.05911404e+01 8.49071270e+01 | -3.79918250e+01 4.05911404e+01 8.49071270e+01 51 -9.43674563e-02 -7.64068752e-01 -4.82488271e-01 | -9.43674563e-02 -7.64068752e-01 -4.82488271e-01 52 -1.99192348e+02 -2.45115857e+02 -1.31034564e+02 | -1.99192348e+02 -2.45115857e+02 -1.31034564e+02 53 2.25187426e+02 2.43391417e+02 1.47026382e+02 | 2.25187426e+02 2.43391417e+02 1.47026382e+02 54 -2.08079682e+01 -1.91328006e+01 -1.90519629e+01 | -2.08079682e+01 -1.91328006e+01 -1.90519629e+01 55 1.78013242e+01 2.34935400e+01 2.12772440e+01 | 1.78013242e+01 2.34935400e+01 2.12772440e+01 56 -7.95594893e+00 -7.37406886e+00 -1.69743858e+01 | -7.95594893e+00 -7.37406886e+00 -1.69743858e+01 57 -4.90262833e+00 6.92975700e+00 -5.20212610e+01 | -4.90262833e+00 6.92975700e+00 -5.20212610e+01 58 -2.17704234e+01 -5.55945148e+01 -3.48049929e+01 | -2.17704234e+01 -5.55945148e+01 -3.48049929e+01 59 1.03656072e+01 6.64558831e+01 5.79591617e+01 | 1.03656072e+01 6.64558831e+01 5.79591617e+01 60 3.45370317e+01 -3.22891023e+01 3.35356300e+01 | 3.45370317e+01 -3.22891023e+01 3.35356300e+01 61 3.88829074e+00 -1.88825289e-01 1.08245846e+00 | 3.88829074e+00 -1.88825289e-01 1.08245846e+00 62 -2.19878771e+01 3.30649284e+01 2.87179238e+01 | -2.19878771e+01 3.30649284e+01 2.87179238e+01 63 -4.65811017e-01 3.05710839e+00 2.43448124e+00 | -4.65811017e-01 3.05710839e+00 2.43448124e+00 ------------------------------------------------------------------------------------------------------------------------- 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 = [29, 63, 38, 5, 15, 3, 60, 34, 36, 40, 42, 45, 31, 30, 28, 4, 54, 33, 62, 23, 47, 59, 51, 19, 43, 58, 35, 41, 14, 0, 13, 12, 57, 17, 7, 26, 8, 55, 2, 46, 9, 27, 10, 24, 53, 11, 39, 20, 52, 61, 56, 22, 48, 44, 16, 37, 50, 32, 25, 21, 6, 49, 18, 1] 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)) = 396.297528087 V(r_1,...,r_N) = 396.297528087 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 -2.51201435e+01 -1.67521972e+01 -2.44671285e+01 | -2.51201435e+01 -1.67521972e+01 -2.44671285e+01 1 -5.54151997e+01 5.50449786e+01 -3.42652015e+01 | -5.54151997e+01 5.50449786e+01 -3.42652015e+01 2 -3.14947361e+01 -2.08977481e+01 -3.67512926e+01 | -3.14947361e+01 -2.08977481e+01 -3.67512926e+01 3 -1.35068501e+02 1.00323555e+02 -2.95603471e+01 | -1.35068501e+02 1.00323555e+02 -2.95603471e+01 4 -1.18704461e+02 -2.74868755e+02 -2.61601421e+02 | -1.18704461e+02 -2.74868755e+02 -2.61601421e+02 5 2.11597433e+02 1.94460280e+02 2.71681625e+02 | 2.11597433e+02 1.94460280e+02 2.71681625e+02 6 -4.93132327e+00 7.11459714e-01 5.69872899e+00 | -4.93132327e+00 7.11459714e-01 5.69872899e+00 7 -1.14347822e+02 -1.15599663e+02 5.65013207e+01 | -1.14347822e+02 -1.15599663e+02 5.65013207e+01 8 -6.08457574e-01 1.89167510e+00 1.96133853e+00 | -6.08457574e-01 1.89167510e+00 1.96133853e+00 9 -3.70747015e+01 3.65271999e+01 -6.24764858e+01 | -3.70747015e+01 3.65271999e+01 -6.24764858e+01 10 -4.97805870e+01 -1.94051505e+01 -1.06553245e+02 | -4.97805870e+01 -1.94051505e+01 -1.06553245e+02 11 5.59110235e+01 2.17493682e+01 1.01724957e+02 | 5.59110235e+01 2.17493682e+01 1.01724957e+02 12 5.38176655e+01 -7.21805299e+01 3.85324330e+01 | 5.38176655e+01 -7.21805299e+01 3.85324330e+01 13 1.17821818e+01 -3.96202618e+00 3.49826603e-01 | 1.17821818e+01 -3.96202618e+00 3.49826603e-01 14 1.22125212e+02 -6.93482860e+01 7.41734846e+01 | 1.22125212e+02 -6.93482860e+01 7.41734846e+01 15 2.47331418e+01 4.20534836e+00 3.79371239e+00 | 2.47331418e+01 4.20534836e+00 3.79371239e+00 16 -7.82614074e+00 -9.71464905e+00 -1.31755030e+01 | -7.82614074e+00 -9.71464905e+00 -1.31755030e+01 17 1.58943963e+01 6.24646101e-01 7.06099098e+00 | 1.58943963e+01 6.24646101e-01 7.06099098e+00 18 -2.74703965e+00 -2.31726852e+00 -3.47829927e+00 | -2.74703965e+00 -2.31726852e+00 -3.47829927e+00 19 -2.01817200e+01 2.38447318e+01 -1.11100485e+01 | -2.01817200e+01 2.38447318e+01 -1.11100485e+01 20 1.10557986e+02 1.10284271e+02 -6.06822085e+01 | 1.10557986e+02 1.10284271e+02 -6.06822085e+01 21 1.54561743e+00 9.28440667e+00 -6.05024941e+00 | 1.54561743e+00 9.28440667e+00 -6.05024941e+00 22 -8.27785031e+00 1.01861978e+01 4.88437165e+00 | -8.27785031e+00 1.01861978e+01 4.88437165e+00 23 -5.64030062e+01 8.62516953e+01 -5.46673934e+01 | -5.64030062e+01 8.62516953e+01 -5.46673934e+01 24 -8.28667820e+01 -1.09962761e+02 -6.47531907e+01 | -8.28667820e+01 -1.09962761e+02 -6.47531907e+01 25 6.76960834e+01 1.17826371e+02 4.51118155e+01 | 6.76960834e+01 1.17826371e+02 4.51118155e+01 26 2.03735026e+00 2.34909385e+00 -4.38951715e-01 | 2.03735026e+00 2.34909385e+00 -4.38951715e-01 27 -9.14498250e-01 -8.52880689e-01 -3.42528557e-01 | -9.14498250e-01 -8.52880689e-01 -3.42528557e-01 28 8.70556717e+00 -7.43959915e+00 2.36071691e+00 | 8.70556717e+00 -7.43959915e+00 2.36071691e+00 29 2.40218151e+01 -7.04759930e+00 9.06060829e+00 | 2.40218151e+01 -7.04759930e+00 9.06060829e+00 30 2.05706925e+01 -1.95557666e+01 1.50101436e+01 | 2.05706925e+01 -1.95557666e+01 1.50101436e+01 31 -7.07393399e+01 9.17696542e+01 5.98859117e+00 | -7.07393399e+01 9.17696542e+01 5.98859117e+00 32 -9.26651723e-01 -1.40802724e+00 -1.33738892e+00 | -9.26651723e-01 -1.40802724e+00 -1.33738892e+00 33 -1.64893079e+00 -3.47583476e+00 -1.78396541e+01 | -1.64893079e+00 -3.47583476e+00 -1.78396541e+01 34 -1.65943407e+01 3.85762213e+01 3.66296639e+01 | -1.65943407e+01 3.85762213e+01 3.66296639e+01 35 -1.10336545e+02 -2.56996722e+01 7.21838089e+01 | -1.10336545e+02 -2.56996722e+01 7.21838089e+01 36 -1.24356340e+00 -2.48769002e+01 -2.07432124e+01 | -1.24356340e+00 -2.48769002e+01 -2.07432124e+01 37 1.00275741e+01 1.77674441e+01 2.51074976e+01 | 1.00275741e+01 1.77674441e+01 2.51074976e+01 38 -7.03700003e+01 -3.40890603e+01 -5.56228506e+00 | -7.03700003e+01 -3.40890603e+01 -5.56228506e+00 39 -5.59320940e+01 -1.02463606e+02 1.39055528e+02 | -5.59320940e+01 -1.02463606e+02 1.39055528e+02 40 6.18664058e+00 -4.36544205e+00 4.94954956e+00 | 6.18664058e+00 -4.36544205e+00 4.94954956e+00 41 -1.90510694e+01 -1.32904488e+01 1.35469527e+01 | -1.90510694e+01 -1.32904488e+01 1.35469527e+01 42 -5.27506496e+00 -5.74518673e-02 -2.84321833e+01 | -5.27506496e+00 -5.74518673e-02 -2.84321833e+01 43 2.23576653e+01 2.22108428e+01 1.59277874e+01 | 2.23576653e+01 2.22108428e+01 1.59277874e+01 44 3.38813471e+00 -3.46353299e+00 6.73392882e+00 | 3.38813471e+00 -3.46353299e+00 6.73392882e+00 45 -2.96063657e+00 -1.32113847e+00 -1.51181296e+00 | -2.96063657e+00 -1.32113847e+00 -1.51181296e+00 46 1.79583230e+01 -5.96900340e+01 4.73607150e+01 | 1.79583230e+01 -5.96900340e+01 4.73607150e+01 47 -4.41323431e+01 -4.70809882e+01 6.28052211e+01 | -4.41323431e+01 -4.70809882e+01 6.28052211e+01 48 -3.77425489e+01 -3.24781348e+01 -3.91786386e+01 | -3.77425489e+01 -3.24781348e+01 -3.91786386e+01 49 4.57743501e+01 1.93815483e+01 2.57635268e+01 | 4.57743501e+01 1.93815483e+01 2.57635268e+01 50 2.10938194e+01 -9.55844279e+01 -4.33582159e+01 | 2.10938194e+01 -9.55844279e+01 -4.33582159e+01 51 2.99035630e+01 1.75012173e+01 9.80284567e+01 | 2.99035630e+01 1.75012173e+01 9.80284567e+01 52 1.20045450e+02 1.48799611e+02 -1.19263164e+02 | 1.20045450e+02 1.48799611e+02 -1.19263164e+02 53 1.70684922e-01 -1.50205404e+02 9.26038614e+01 | 1.70684922e-01 -1.50205404e+02 9.26038614e+01 54 -2.58032842e+01 -4.57468134e+00 -3.71049202e+00 | -2.58032842e+01 -4.57468134e+00 -3.71049202e+00 55 1.46780103e+01 1.85017707e+01 1.96125498e+01 | 1.46780103e+01 1.85017707e+01 1.96125498e+01 56 7.92325078e+01 7.80297395e+01 -1.06497674e+02 | 7.92325078e+01 7.80297395e+01 -1.06497674e+02 57 -5.09441112e-02 4.64741334e+00 6.09570198e-01 | -5.09441112e-02 4.64741334e+00 6.09570198e-01 58 5.86658084e+01 -7.90870534e+01 -4.50517423e+00 | 5.86658084e+01 -7.90870534e+01 -4.50517423e+00 59 1.40835480e-01 1.22615476e-01 3.25672963e+00 | 1.40835480e-01 1.22615476e-01 3.25672963e+00 60 5.12494902e+01 4.95889205e+01 -5.48782654e+01 | 5.12494902e+01 4.95889205e+01 -5.48782654e+01 61 -1.49487502e-02 1.72773397e+00 4.30387914e-01 | -1.49487502e-02 1.72773397e+00 4.30387914e-01 62 2.21686547e+00 1.50005190e+02 -9.06439322e+01 | 2.21686547e+00 1.50005190e+02 -9.06439322e+01 63 4.99386196e-01 -1.07848422e+00 -6.64812633e-01 | 4.99386196e-01 -1.07848422e+00 -6.64812633e-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 = [19, 63, 29, 12, 16, 26, 49, 57, 17, 55, 52, 15, 3, 30, 18, 11, 4, 8, 14, 0, 41, 46, 34, 62, 43, 58, 5, 47, 31, 2, 13, 28, 51, 35, 22, 33, 36, 60, 45, 48, 53, 20, 42, 24, 44, 38, 21, 27, 39, 6, 54, 32, 10, 40, 50, 9, 56, 7, 25, 59, 37, 61, 23, 1] 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)) = 592.514524432 V(r_1,...,r_N) = 592.514524432 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 -6.43814709e-01 -8.98672504e-01 -3.13224219e+00 | -6.43814709e-01 -8.98672504e-01 -3.13224219e+00 1 -2.27259970e+01 1.08564269e+01 -4.32353610e+00 | -2.27259970e+01 1.08564269e+01 -4.32353610e+00 2 -1.57153154e+00 5.21057443e-01 -5.06575534e-01 | -1.57153154e+00 5.21057443e-01 -5.06575534e-01 3 1.53840027e+02 -2.05675155e+01 -1.28100059e+02 | 1.53840027e+02 -2.05675155e+01 -1.28100059e+02 4 2.30316734e+01 -1.02374241e+01 7.01711498e+00 | 2.30316734e+01 -1.02374241e+01 7.01711498e+00 5 -3.86523296e+01 -3.86281766e+01 3.10629844e+01 | -3.86523296e+01 -3.86281766e+01 3.10629844e+01 6 -2.15337098e+01 -1.09098447e+02 -1.36430189e+02 | -2.15337098e+01 -1.09098447e+02 -1.36430189e+02 7 2.46274821e+01 1.02786009e+02 1.32893162e+02 | 2.46274821e+01 1.02786009e+02 1.32893162e+02 8 -5.56106142e+01 -5.09340060e+01 -4.01419835e+01 | -5.56106142e+01 -5.09340060e+01 -4.01419835e+01 9 5.27475293e+01 5.33439292e+01 3.67542218e+01 | 5.27475293e+01 5.33439292e+01 3.67542218e+01 10 2.82415928e-01 -8.44937276e+00 -8.09344627e+00 | 2.82415928e-01 -8.44937276e+00 -8.09344627e+00 11 -6.78807480e-01 7.30142452e+00 7.76314296e+00 | -6.78807480e-01 7.30142452e+00 7.76314296e+00 12 -1.88860138e+01 -1.73126140e+01 -9.46485800e+00 | -1.88860138e+01 -1.73126140e+01 -9.46485800e+00 13 2.27052734e+01 1.46121040e+01 1.32647948e+01 | 2.27052734e+01 1.46121040e+01 1.32647948e+01 14 3.21712822e+01 3.87921600e+01 -2.93259053e+01 | 3.21712822e+01 3.87921600e+01 -2.93259053e+01 15 2.21360186e+00 3.69997339e+00 -1.00506765e+00 | 2.21360186e+00 3.69997339e+00 -1.00506765e+00 16 -1.35828389e+02 -1.55506641e+02 -2.67341977e+02 | -1.35828389e+02 -1.55506641e+02 -2.67341977e+02 17 1.36780925e+02 1.55145061e+02 2.67387837e+02 | 1.36780925e+02 1.55145061e+02 2.67387837e+02 18 -3.27777182e+01 -5.18846502e+01 -6.19956879e+01 | -3.27777182e+01 -5.18846502e+01 -6.19956879e+01 19 3.25610380e+01 5.11041609e+01 6.24722743e+01 | 3.25610380e+01 5.11041609e+01 6.24722743e+01 20 -1.53341482e+02 2.27302624e+01 1.28620754e+02 | -1.53341482e+02 2.27302624e+01 1.28620754e+02 21 -1.49843521e+01 -4.72728565e+00 -1.63699791e+01 | -1.49843521e+01 -4.72728565e+00 -1.63699791e+01 22 -2.90598539e+00 -9.71035329e-01 -1.38839397e+00 | -2.90598539e+00 -9.71035329e-01 -1.38839397e+00 23 -3.93377241e+01 5.76034186e+01 -5.68144517e+01 | -3.93377241e+01 5.76034186e+01 -5.68144517e+01 24 -1.58904882e+01 -6.72106651e+01 -2.97598219e+01 | -1.58904882e+01 -6.72106651e+01 -2.97598219e+01 25 1.68252292e+01 6.66708437e+01 2.92061576e+01 | 1.68252292e+01 6.66708437e+01 2.92061576e+01 26 -8.06869827e+00 4.73238568e-01 -3.99617701e+00 | -8.06869827e+00 4.73238568e-01 -3.99617701e+00 27 8.29571828e+00 8.29716928e-01 2.43289324e+00 | 8.29571828e+00 8.29716928e-01 2.43289324e+00 28 -1.31779334e+00 -7.98587757e-01 -1.53097915e+00 | -1.31779334e+00 -7.98587757e-01 -1.53097915e+00 29 2.30658929e+00 1.13517404e+00 3.47122857e+00 | 2.30658929e+00 1.13517404e+00 3.47122857e+00 30 -8.01934268e+00 -1.53029214e+01 -2.58544414e+01 | -8.01934268e+00 -1.53029214e+01 -2.58544414e+01 31 1.41662792e+01 2.91002707e+01 1.48804986e+01 | 1.41662792e+01 2.91002707e+01 1.48804986e+01 32 -9.45513226e-01 -1.66526838e+00 -3.19302986e+00 | -9.45513226e-01 -1.66526838e+00 -3.19302986e+00 33 -6.02439219e+02 -3.59962408e+02 1.17123702e+02 | -6.02439219e+02 -3.59962408e+02 1.17123702e+02 34 6.22492310e+02 3.57183573e+02 -1.36762308e+02 | 6.22492310e+02 3.57183573e+02 -1.36762308e+02 35 5.03077706e+01 -1.23524620e+02 -7.93929297e+01 | 5.03077706e+01 -1.23524620e+02 -7.93929297e+01 36 -2.17030292e+00 -5.76158461e+00 -2.86092279e+00 | -2.17030292e+00 -5.76158461e+00 -2.86092279e+00 37 -3.07091487e+01 -1.50830985e+01 8.24418602e+00 | -3.07091487e+01 -1.50830985e+01 8.24418602e+00 38 -1.69092155e+01 7.31142516e+00 2.11641029e+01 | -1.69092155e+01 7.31142516e+00 2.11641029e+01 39 9.07696917e-01 -3.28581986e-01 -1.48317838e+00 | 9.07696917e-01 -3.28581986e-01 -1.48317838e+00 40 1.84029471e+00 -2.41650457e+00 7.39660944e-01 | 1.84029471e+00 -2.41650457e+00 7.39660944e-01 41 -9.94029423e+01 -1.83833341e+02 1.41426647e+02 | -9.94029423e+01 -1.83833341e+02 1.41426647e+02 42 9.47585848e+01 1.85502050e+02 -1.46353768e+02 | 9.47585848e+01 1.85502050e+02 -1.46353768e+02 43 5.54652257e+00 9.52187593e-01 -5.40237977e-01 | 5.54652257e+00 9.52187593e-01 -5.40237977e-01 44 8.09041200e-01 -5.35447980e+00 4.22446191e+00 | 8.09041200e-01 -5.35447980e+00 4.22446191e+00 45 1.58392389e-01 1.03370184e+00 1.50905992e-01 | 1.58392389e-01 1.03370184e+00 1.50905992e-01 46 4.97864282e+00 -4.67459615e+01 -4.24047502e+01 | 4.97864282e+00 -4.67459615e+01 -4.24047502e+01 47 2.61055325e+01 6.76097313e+01 3.57517524e+01 | 2.61055325e+01 6.76097313e+01 3.57517524e+01 48 -3.45266486e+00 3.91558062e+00 5.42581108e+00 | -3.45266486e+00 3.91558062e+00 5.42581108e+00 49 -4.79140848e+00 -4.98285141e+00 5.49290247e+00 | -4.79140848e+00 -4.98285141e+00 5.49290247e+00 50 4.38856524e+01 -5.69956116e+01 4.94103999e+01 | 4.38856524e+01 -5.69956116e+01 4.94103999e+01 51 4.64855671e+00 4.18674554e+00 3.39702074e+00 | 4.64855671e+00 4.18674554e+00 3.39702074e+00 52 -5.04889984e+01 1.23179215e+02 7.95340238e+01 | -5.04889984e+01 1.23179215e+02 7.95340238e+01 53 -3.56381371e+01 -8.08412669e+00 3.85274690e+01 | -3.56381371e+01 -8.08412669e+00 3.85274690e+01 54 -2.45972334e+01 -2.63347076e+01 -1.84554026e+01 | -2.45972334e+01 -2.63347076e+01 -1.84554026e+01 55 2.45200624e+01 2.61755502e+01 1.88624166e+01 | 2.45200624e+01 2.61755502e+01 1.88624166e+01 56 1.43115470e+00 -6.97081544e+00 2.16838106e+01 | 1.43115470e+00 -6.97081544e+00 2.16838106e+01 57 -7.75131928e+00 -8.67280443e+00 2.54766180e+01 | -7.75131928e+00 -8.67280443e+00 2.54766180e+01 58 1.48857775e+01 7.28148792e+00 -1.81358937e+01 | 1.48857775e+01 7.28148792e+00 -1.81358937e+01 59 -2.09768221e+00 -1.72718154e+00 -1.13865339e-02 | -2.09768221e+00 -1.72718154e+00 -1.13865339e-02 60 -2.47444028e+01 -2.52671903e+01 -5.81989913e+00 | -2.47444028e+01 -2.52671903e+01 -5.81989913e+00 61 2.38895442e+01 2.78595226e+01 7.02648926e+00 | 2.38895442e+01 2.78595226e+01 7.02648926e+00 62 3.48245007e+01 8.22831493e+00 -3.82670687e+01 | 3.48245007e+01 8.22831493e+00 -3.82670687e+01 63 3.67878748e-01 -8.85164324e-01 -1.63289838e+00 | 3.67878748e-01 -8.85164324e-01 -1.63289838e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to perumutation symmetry for all configurations it was able to compute. Grade: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute.