!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_001 Supported species : Pd V Y random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pd (Configuration in file "config-Pd.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [11, 49, 9, 46, 14, 10, 45, 35, 56, 2, 5, 0, 26, 36, 4, 25, 17, 16, 30, 33, 23, 27, 37, 20, 47, 15, 12, 21, 55, 39, 18, 63, 54, 19, 40, 7, 13, 22, 62, 29, 34, 61, 57, 48, 50, 6, 3, 24, 43, 1, 44, 53, 58, 51, 32, 28, 8, 42, 52, 60, 59, 41, 38, 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)) = 482.3908852573561 V(r_1,...,r_N) = 482.39088525735605 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 -7.28080667e+00 -4.76969423e+00 -6.79020601e+00 | -7.28080667e+00 -4.76969423e+00 -6.79020601e+00 1 -2.90464356e+01 -8.03578803e+01 5.69304513e+01 | -2.90464356e+01 -8.03578803e+01 5.69304513e+01 2 -4.37476287e+00 3.09967260e+01 -1.02665390e+02 | -4.37476287e+00 3.09967260e+01 -1.02665390e+02 3 3.78947871e+01 4.99825614e+01 4.09173501e+01 | 3.78947871e+01 4.99825614e+01 4.09173501e+01 4 4.04148373e+00 1.75894593e-01 1.61155484e+00 | 4.04148373e+00 1.75894593e-01 1.61155484e+00 5 -1.71964826e+00 -6.82824302e+01 2.40280069e+01 | -1.71964826e+00 -6.82824302e+01 2.40280069e+01 6 -3.09678877e+00 -2.14767506e+00 -2.18427023e+00 | -3.09678877e+00 -2.14767506e+00 -2.18427023e+00 7 -8.33948392e+01 2.27626135e+02 -1.45612355e+02 | -8.33948392e+01 2.27626135e+02 -1.45612355e+02 8 -6.18109633e+00 -1.64121497e+00 -9.13947892e+00 | -6.18109633e+00 -1.64121497e+00 -9.13947892e+00 9 2.67006719e+00 5.18248091e+00 4.85459210e+00 | 2.67006719e+00 5.18248091e+00 4.85459210e+00 10 -7.37556978e-01 -1.61432246e-01 -8.42524633e-01 | -7.37556978e-01 -1.61432246e-01 -8.42524633e-01 11 1.61078503e+01 -2.22729117e+01 -2.22609977e+01 | 1.61078503e+01 -2.22729117e+01 -2.22609977e+01 12 -2.17149765e+01 -2.98702527e+01 -4.52965979e+00 | -2.17149765e+01 -2.98702527e+01 -4.52965979e+00 13 4.82840940e+01 1.08203136e+01 -1.28150809e+01 | 4.82840940e+01 1.08203136e+01 -1.28150809e+01 14 -2.88751437e+01 5.71930136e+01 -3.89004789e+01 | -2.88751437e+01 5.71930136e+01 -3.89004789e+01 15 3.15737981e+01 1.12362347e+01 1.54080102e+01 | 3.15737981e+01 1.12362347e+01 1.54080102e+01 16 -9.70585429e+00 -1.65486892e+01 -8.04519141e+00 | -9.70585429e+00 -1.65486892e+01 -8.04519141e+00 17 -1.51793298e+01 -9.61501159e+00 2.64873863e+01 | -1.51793298e+01 -9.61501159e+00 2.64873863e+01 18 2.39820033e+01 2.34454722e+01 -2.06017865e+01 | 2.39820033e+01 2.34454722e+01 -2.06017865e+01 19 -1.51934417e+02 9.50528372e+01 -1.02269763e+02 | -1.51934417e+02 9.50528372e+01 -1.02269763e+02 20 -4.88664760e+01 -3.12536799e+01 -3.40911971e+01 | -4.88664760e+01 -3.12536799e+01 -3.40911971e+01 21 5.80913188e+01 3.86037772e+01 3.30516718e+01 | 5.80913188e+01 3.86037772e+01 3.30516718e+01 22 -2.01086175e+01 -1.01071592e+01 -2.97850219e+01 | -2.01086175e+01 -1.01071592e+01 -2.97850219e+01 23 1.19780180e+01 2.25574399e+01 2.28155258e+01 | 1.19780180e+01 2.25574399e+01 2.28155258e+01 24 -2.76870002e+01 -2.08441770e+01 -3.74443855e+01 | -2.76870002e+01 -2.08441770e+01 -3.74443855e+01 25 -1.26271787e+01 6.64609947e+01 -1.77218266e+00 | -1.26271787e+01 6.64609947e+01 -1.77218266e+00 26 -2.48825885e-02 -1.10251749e-01 1.02260144e+00 | -2.48825885e-02 -1.10251749e-01 1.02260144e+00 27 -8.23597947e-01 -5.75159250e-01 4.05948390e-02 | -8.23597947e-01 -5.75159250e-01 4.05948390e-02 28 1.50020150e+01 -3.33824659e+01 5.00350681e+01 | 1.50020150e+01 -3.33824659e+01 5.00350681e+01 29 1.08009711e+01 8.28977270e+00 9.87799076e+00 | 1.08009711e+01 8.28977270e+00 9.87799076e+00 30 1.51458709e+02 -9.27981681e+01 9.80089845e+01 | 1.51458709e+02 -9.27981681e+01 9.80089845e+01 31 -5.34716474e+01 2.52937717e+01 -2.93961461e+01 | -5.34716474e+01 2.52937717e+01 -2.93961461e+01 32 -4.22947659e+00 -4.42694949e-01 5.66043063e-01 | -4.22947659e+00 -4.42694949e-01 5.66043063e-01 33 -3.59560853e+00 -7.26998864e+00 5.02117277e+00 | -3.59560853e+00 -7.26998864e+00 5.02117277e+00 34 8.44452548e+01 -2.43276904e+02 1.13336370e+02 | 8.44452548e+01 -2.43276904e+02 1.13336370e+02 35 1.32064002e+01 2.20014800e+00 2.13364356e+01 | 1.32064002e+01 2.20014800e+00 2.13364356e+01 36 -4.77061107e+00 -1.31196774e+00 -1.44687463e+00 | -4.77061107e+00 -1.31196774e+00 -1.44687463e+00 37 -6.05503203e+01 -8.75758030e+01 2.27225725e+01 | -6.05503203e+01 -8.75758030e+01 2.27225725e+01 38 -3.12454597e+02 -1.97829086e+02 -2.79051298e+02 | -3.12454597e+02 -1.97829086e+02 -2.79051298e+02 39 2.62413368e+02 1.52047403e+02 3.12755965e+02 | 2.62413368e+02 1.52047403e+02 3.12755965e+02 40 -1.32877431e+01 -7.88705036e+00 -4.64200311e+00 | -1.32877431e+01 -7.88705036e+00 -4.64200311e+00 41 -5.90027876e+01 1.25788019e+02 -6.00864493e+01 | -5.90027876e+01 1.25788019e+02 -6.00864493e+01 42 -7.73548120e+01 -6.12613882e+01 -4.10527585e+01 | -7.73548120e+01 -6.12613882e+01 -4.10527585e+01 43 5.79052520e+01 7.80639962e+01 6.24048255e+01 | 5.79052520e+01 7.80639962e+01 6.24048255e+01 44 6.71556074e+01 -1.27314539e+02 5.36833259e+01 | 6.71556074e+01 -1.27314539e+02 5.36833259e+01 45 7.49485556e+00 4.55815258e+00 9.66472307e+00 | 7.49485556e+00 4.55815258e+00 9.66472307e+00 46 5.95770471e+01 8.75904074e+01 -1.92465868e+01 | 5.95770471e+01 8.75904074e+01 -1.92465868e+01 47 6.62465306e+00 -5.94628039e+00 3.13380933e+00 | 6.62465306e+00 -5.94628039e+00 3.13380933e+00 48 -2.23635926e+01 9.99957309e+00 1.67369656e+01 | -2.23635926e+01 9.99957309e+00 1.67369656e+01 49 9.98863819e+00 -2.26041103e+01 -1.99023700e+01 | 9.98863819e+00 -2.26041103e+01 -1.99023700e+01 50 -1.61209867e+01 -4.42144977e+01 -3.62650314e+01 | -1.61209867e+01 -4.42144977e+01 -3.62650314e+01 51 2.85854586e+01 3.86436016e+01 3.77302045e+01 | 2.85854586e+01 3.86436016e+01 3.77302045e+01 52 4.99527840e+01 4.59566199e+01 -3.37008098e+01 | 4.99527840e+01 4.59566199e+01 -3.37008098e+01 53 -7.24714290e+00 8.29526911e+00 1.88820083e+00 | -7.24714290e+00 8.29526911e+00 1.88820083e+00 54 -4.56171133e+01 -7.42829714e-01 2.69334929e-01 | -4.56171133e+01 -7.42829714e-01 2.69334929e-01 55 3.02141731e+01 1.94029484e+01 2.67817655e+01 | 3.02141731e+01 1.94029484e+01 2.67817655e+01 56 -5.18848916e+01 -5.65365875e+01 -1.39627538e+01 | -5.18848916e+01 -5.65365875e+01 -1.39627538e+01 57 1.09375793e+02 -3.66274932e+01 -1.35740153e+02 | 1.09375793e+02 -3.66274932e+01 -1.35740153e+02 58 5.55982132e+01 -2.18590299e+01 3.44088885e+01 | 5.55982132e+01 -2.18590299e+01 3.44088885e+01 59 -1.15883676e+00 -8.00867636e-01 4.66795876e-01 | -1.15883676e+00 -8.00867636e-01 4.66795876e-01 60 1.86503865e+01 -1.30023201e+01 1.28497726e+01 | 1.86503865e+01 -1.30023201e+01 1.28497726e+01 61 -3.40399232e-01 5.99807096e-01 -6.36965128e-01 | -3.40399232e-01 5.99807096e-01 -6.36965128e-01 62 -6.74354977e+01 1.15272219e+02 1.34606196e+02 | -6.74354977e+01 1.15272219e+02 1.34606196e+02 63 1.19247408e+00 -9.38991063e-02 -5.72986373e-01 | 1.19247408e+00 -9.38991063e-02 -5.72986373e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = V (Configuration in file "config-V.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [36, 32, 57, 20, 15, 30, 54, 27, 62, 35, 29, 24, 14, 43, 12, 4, 22, 33, 42, 56, 3, 52, 16, 39, 11, 44, 59, 7, 49, 10, 5, 60, 1, 17, 38, 9, 0, 41, 34, 23, 58, 37, 18, 13, 25, 53, 63, 51, 55, 28, 61, 47, 21, 45, 6, 48, 19, 2, 40, 26, 31, 50, 8, 46] 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)) = -192.36819721755978 V(r_1,...,r_N) = -192.36819721755975 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 9.67732586e-01 9.35173304e-01 1.06817113e+00 | 9.67732586e-01 9.35173304e-01 1.06817113e+00 1 -8.88161058e-01 -5.10331839e-01 -1.69865936e+00 | -8.88161058e-01 -5.10331839e-01 -1.69865936e+00 2 5.39076915e-02 8.02030899e-01 1.27474985e-01 | 5.39076915e-02 8.02030899e-01 1.27474985e-01 3 -1.36049980e+00 2.26931982e+00 -3.54315251e+00 | -1.36049980e+00 2.26931982e+00 -3.54315251e+00 4 4.46019843e-01 -1.34566083e+00 8.51153936e-01 | 4.46019843e-01 -1.34566083e+00 8.51153936e-01 5 -2.82808649e+00 -7.77613073e+00 8.52150126e+00 | -2.82808649e+00 -7.77613073e+00 8.52150126e+00 6 -1.35895972e+00 1.02754492e-01 2.43736599e-01 | -1.35895972e+00 1.02754492e-01 2.43736599e-01 7 -5.60719397e-01 -3.54384943e+00 9.28457804e-01 | -5.60719397e-01 -3.54384943e+00 9.28457804e-01 8 -1.04216635e+00 -1.06816408e+00 -3.41826505e-01 | -1.04216635e+00 -1.06816408e+00 -3.41826505e-01 9 1.62471071e+00 -2.46136335e-01 -1.84901199e+00 | 1.62471071e+00 -2.46136335e-01 -1.84901199e+00 10 -3.74937946e+00 1.40642806e-01 -9.20118024e+00 | -3.74937946e+00 1.40642806e-01 -9.20118024e+00 11 4.14866130e+00 -2.57607566e-01 8.83444870e+00 | 4.14866130e+00 -2.57607566e-01 8.83444870e+00 12 6.19461941e-01 -1.26789672e+00 -9.63727145e-01 | 6.19461941e-01 -1.26789672e+00 -9.63727145e-01 13 4.01258200e-01 1.31093269e-01 1.89846284e+00 | 4.01258200e-01 1.31093269e-01 1.89846284e+00 14 -3.56282205e-01 7.40926206e+00 -4.30694976e+00 | -3.56282205e-01 7.40926206e+00 -4.30694976e+00 15 6.67665282e-01 9.90096160e-01 1.18111471e+00 | 6.67665282e-01 9.90096160e-01 1.18111471e+00 16 3.43859797e-01 -4.29057511e-01 3.38543568e-01 | 3.43859797e-01 -4.29057511e-01 3.38543568e-01 17 -1.91248104e+00 -1.26235535e+00 -1.27688078e+00 | -1.91248104e+00 -1.26235535e+00 -1.27688078e+00 18 1.12953410e+00 2.68486184e+00 -2.33736135e+00 | 1.12953410e+00 2.68486184e+00 -2.33736135e+00 19 1.38362555e-01 -6.55272435e-01 1.55943728e-01 | 1.38362555e-01 -6.55272435e-01 1.55943728e-01 20 -2.13733157e+00 -1.32128401e+00 -2.48362596e+00 | -2.13733157e+00 -1.32128401e+00 -2.48362596e+00 21 5.41397390e+00 3.02276787e+00 5.66668271e+00 | 5.41397390e+00 3.02276787e+00 5.66668271e+00 22 1.32749097e-01 -1.74058350e-01 7.36237030e-03 | 1.32749097e-01 -1.74058350e-01 7.36237030e-03 23 -8.79033677e+00 3.12593999e+00 -7.13174724e+00 | -8.79033677e+00 3.12593999e+00 -7.13174724e+00 24 -4.04592898e-01 2.30472400e-01 -4.58220463e-01 | -4.04592898e-01 2.30472400e-01 -4.58220463e-01 25 -9.85540586e+00 5.97676477e+00 -1.64052469e+01 | -9.85540586e+00 5.97676477e+00 -1.64052469e+01 26 -2.70304908e-01 1.63702709e-01 5.23572294e-01 | -2.70304908e-01 1.63702709e-01 5.23572294e-01 27 -8.65877844e-01 -5.78260515e-01 2.46162079e-01 | -8.65877844e-01 -5.78260515e-01 2.46162079e-01 28 9.42314423e+00 -7.23540273e+00 1.44834790e+01 | 9.42314423e+00 -7.23540273e+00 1.44834790e+01 29 2.24647821e+00 9.97214412e-01 1.89492772e+00 | 2.24647821e+00 9.97214412e-01 1.89492772e+00 30 -1.45467117e+00 1.57190392e+00 5.10375008e-01 | -1.45467117e+00 1.57190392e+00 5.10375008e-01 31 -4.10703608e-02 -4.53279724e-01 2.49211453e-01 | -4.10703608e-02 -4.53279724e-01 2.49211453e-01 32 5.54463085e-01 1.03659224e+00 -6.43316599e-01 | 5.54463085e-01 1.03659224e+00 -6.43316599e-01 33 5.18404848e-01 -4.17142503e+00 -4.02027808e+00 | 5.18404848e-01 -4.17142503e+00 -4.02027808e+00 34 -2.72926880e-01 -3.18948230e-01 4.95811596e-02 | -2.72926880e-01 -3.18948230e-01 4.95811596e-02 35 -7.34954007e+00 7.29933518e+00 -6.72185525e+00 | -7.34954007e+00 7.29933518e+00 -6.72185525e+00 36 1.65551219e+00 -6.45691168e-01 5.97221328e-01 | 1.65551219e+00 -6.45691168e-01 5.97221328e-01 37 -9.81181407e-01 -7.77747537e-01 1.77256435e+00 | -9.81181407e-01 -7.77747537e-01 1.77256435e+00 38 -1.89860626e+00 5.30369793e+00 2.94066319e+00 | -1.89860626e+00 5.30369793e+00 2.94066319e+00 39 6.08320278e-01 -3.13782743e-01 -8.83299017e-01 | 6.08320278e-01 -3.13782743e-01 -8.83299017e-01 40 -1.10359465e+00 -7.33833048e-01 7.66631898e-01 | -1.10359465e+00 -7.33833048e-01 7.66631898e-01 41 1.33374649e+00 1.23651648e+00 -5.44878124e-01 | 1.33374649e+00 1.23651648e+00 -5.44878124e-01 42 -2.56910957e-01 7.16265385e-02 5.70926030e-01 | -2.56910957e-01 7.16265385e-02 5.70926030e-01 43 8.66811939e-01 -3.18875515e+00 -1.88413934e+00 | 8.66811939e-01 -3.18875515e+00 -1.88413934e+00 44 5.29577517e-01 3.44272373e-01 1.45258526e+00 | 5.29577517e-01 3.44272373e-01 1.45258526e+00 45 -9.89923973e-01 -2.70788252e-02 -9.59272171e-01 | -9.89923973e-01 -2.70788252e-02 -9.59272171e-01 46 6.08312984e+00 -9.24122972e+00 6.67089779e+00 | 6.08312984e+00 -9.24122972e+00 6.67089779e+00 47 3.22677210e-01 2.08135075e-01 -3.55090873e-01 | 3.22677210e-01 2.08135075e-01 -3.55090873e-01 48 8.77881287e-01 3.46498298e-01 5.38128191e-02 | 8.77881287e-01 3.46498298e-01 5.38128191e-02 49 -4.41259756e-01 -1.77955505e+00 9.13089030e-01 | -4.41259756e-01 -1.77955505e+00 9.13089030e-01 50 8.69345463e+00 -2.37474683e+00 5.78898389e+00 | 8.69345463e+00 -2.37474683e+00 5.78898389e+00 51 9.84669454e-01 -1.07269330e-01 7.15211456e-01 | 9.84669454e-01 -1.07269330e-01 7.15211456e-01 52 -2.44471511e+00 -2.69936515e+00 -1.19359490e+00 | -2.44471511e+00 -2.69936515e+00 -1.19359490e+00 53 1.81292327e+00 2.53311409e+00 9.93386337e-01 | 1.81292327e+00 2.53311409e+00 9.93386337e-01 54 6.36393441e-01 -2.21819928e-01 -1.51206811e-01 | 6.36393441e-01 -2.21819928e-01 -1.51206811e-01 55 3.85630319e-01 -4.66542533e-01 -5.43162440e-01 | 3.85630319e-01 -4.66542533e-01 -5.43162440e-01 56 2.61489734e+00 3.04892371e+00 -2.20144816e+00 | 2.61489734e+00 3.04892371e+00 -2.20144816e+00 57 -3.53372896e+00 -8.36621172e-01 3.16220347e-01 | -3.53372896e+00 -8.36621172e-01 3.16220347e-01 58 5.90189484e-01 -7.26227457e-01 -3.15040042e+00 | 5.90189484e-01 -7.26227457e-01 -3.15040042e+00 59 2.14872856e+00 1.85313096e+00 1.82218808e+00 | 2.14872856e+00 1.85313096e+00 1.82218808e+00 60 -3.64725537e+00 1.07983984e+00 -5.47910300e-02 | -3.64725537e+00 1.07983984e+00 -5.47910300e-02 61 2.09602564e+00 1.65583992e+00 1.63343685e+00 | 2.09602564e+00 1.65583992e+00 1.63343685e+00 62 -1.20561192e-01 -4.71236225e-01 6.31286298e-02 | -1.20561192e-01 -4.71236225e-01 6.31286298e-02 63 -1.54424768e-01 6.55099940e-01 4.53013056e-01 | -1.54424768e-01 6.55099940e-01 4.53013056e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Y (Configuration in file "config-Y.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [42, 16, 3, 2, 49, 44, 13, 30, 23, 10, 9, 51, 54, 6, 63, 36, 1, 20, 27, 39, 17, 35, 24, 8, 22, 61, 47, 18, 33, 46, 7, 34, 62, 28, 31, 21, 15, 40, 58, 19, 37, 59, 0, 55, 5, 56, 29, 26, 57, 4, 52, 11, 50, 60, 12, 43, 45, 48, 38, 41, 53, 25, 32, 14] 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)) = 194.2101524597275 V(r_1,...,r_N) = 194.21015245972734 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 -1.66499750e+01 -6.81785894e+00 -3.55649572e+00 | -1.66499750e+01 -6.81785894e+00 -3.55649572e+00 1 9.85891347e+00 1.70597693e+01 1.20235894e+01 | 9.85891347e+00 1.70597693e+01 1.20235894e+01 2 8.39397417e+00 8.25978021e+00 -2.49837093e+01 | 8.39397417e+00 8.25978021e+00 -2.49837093e+01 3 2.69303515e+00 3.32045695e+00 -8.93379066e+00 | 2.69303515e+00 3.32045695e+00 -8.93379066e+00 4 1.75018507e+00 -2.15159913e+01 1.48470845e+01 | 1.75018507e+00 -2.15159913e+01 1.48470845e+01 5 -2.89322327e+01 -1.48085276e+01 1.34838753e+01 | -2.89322327e+01 -1.48085276e+01 1.34838753e+01 6 -1.62531462e+01 -1.80843217e+01 -1.49592685e+00 | -1.62531462e+01 -1.80843217e+01 -1.49592685e+00 7 3.79148306e+00 1.69069078e+01 1.03123779e+01 | 3.79148306e+00 1.69069078e+01 1.03123779e+01 8 -1.77109838e+00 -1.65029689e+00 -1.08440205e+00 | -1.77109838e+00 -1.65029689e+00 -1.08440205e+00 9 -2.27662552e+01 -7.50663911e+00 4.06973268e+00 | -2.27662552e+01 -7.50663911e+00 4.06973268e+00 10 2.25873113e+01 8.25115868e+00 -1.55371805e+01 | 2.25873113e+01 8.25115868e+00 -1.55371805e+01 11 2.96232564e+00 2.87797307e-01 9.94516269e-01 | 2.96232564e+00 2.87797307e-01 9.94516269e-01 12 2.20110750e+00 -2.21072817e+00 3.77358282e+00 | 2.20110750e+00 -2.21072817e+00 3.77358282e+00 13 1.35303532e+01 -1.18305791e+01 -5.47918442e+00 | 1.35303532e+01 -1.18305791e+01 -5.47918442e+00 14 2.67640360e+01 1.06939557e+01 -9.45838102e+00 | 2.67640360e+01 1.06939557e+01 -9.45838102e+00 15 1.52037505e+01 -4.01873391e+01 -1.92295261e+01 | 1.52037505e+01 -4.01873391e+01 -1.92295261e+01 16 -5.47222275e+00 -7.90237893e+00 -6.41490037e+00 | -5.47222275e+00 -7.90237893e+00 -6.41490037e+00 17 6.00510805e+00 -3.28683039e+00 -1.45232057e+00 | 6.00510805e+00 -3.28683039e+00 -1.45232057e+00 18 3.26790101e+00 6.53031809e+00 -8.00980714e+00 | 3.26790101e+00 6.53031809e+00 -8.00980714e+00 19 3.17590234e-01 1.78801278e+01 -1.08199199e+01 | 3.17590234e-01 1.78801278e+01 -1.08199199e+01 20 6.98010691e+00 1.13971167e+00 2.94034568e+00 | 6.98010691e+00 1.13971167e+00 2.94034568e+00 21 -4.48118961e+00 -1.41378245e+01 8.79976031e+00 | -4.48118961e+00 -1.41378245e+01 8.79976031e+00 22 -8.76998915e+00 7.77805782e+00 6.93859393e+00 | -8.76998915e+00 7.77805782e+00 6.93859393e+00 23 -5.39131657e+00 5.39702390e+00 -1.72359122e+00 | -5.39131657e+00 5.39702390e+00 -1.72359122e+00 24 -6.24343471e+00 -4.37336875e+00 -6.07771824e+00 | -6.24343471e+00 -4.37336875e+00 -6.07771824e+00 25 -2.13129085e-01 6.54136372e-01 5.58174602e+00 | -2.13129085e-01 6.54136372e-01 5.58174602e+00 26 9.61633521e+00 -7.96334284e+00 -1.10536390e+01 | 9.61633521e+00 -7.96334284e+00 -1.10536390e+01 27 -1.02853263e+00 1.16701324e+01 9.12745052e+00 | -1.02853263e+00 1.16701324e+01 9.12745052e+00 28 -3.14014207e+01 -2.51318644e+01 -1.14486799e+00 | -3.14014207e+01 -2.51318644e+01 -1.14486799e+00 29 3.35242675e+01 3.10365071e+01 -1.63486002e-01 | 3.35242675e+01 3.10365071e+01 -1.63486002e-01 30 9.45431579e+00 -1.10156998e+01 -7.32075549e+00 | 9.45431579e+00 -1.10156998e+01 -7.32075549e+00 31 -3.43550442e+00 1.65137573e+01 -1.56152830e+01 | -3.43550442e+00 1.65137573e+01 -1.56152830e+01 32 -4.44892071e+00 -7.23111339e+00 -2.28994452e+00 | -4.44892071e+00 -7.23111339e+00 -2.28994452e+00 33 -8.31170806e+00 -4.56175076e+00 -7.33907698e+00 | -8.31170806e+00 -4.56175076e+00 -7.33907698e+00 34 4.50018312e+00 3.30877656e+00 -1.87735715e+00 | 4.50018312e+00 3.30877656e+00 -1.87735715e+00 35 1.66082727e+01 5.00804534e+00 -1.69849974e+01 | 1.66082727e+01 5.00804534e+00 -1.69849974e+01 36 1.66793250e+00 -5.30368666e+00 2.01898749e+00 | 1.66793250e+00 -5.30368666e+00 2.01898749e+00 37 -3.82480551e-01 7.22543741e-02 4.98574806e+00 | -3.82480551e-01 7.22543741e-02 4.98574806e+00 38 -6.37232454e+00 -8.34518624e+00 -6.45303964e+00 | -6.37232454e+00 -8.34518624e+00 -6.45303964e+00 39 -1.91678040e+00 1.62550958e+01 2.25738393e+01 | -1.91678040e+00 1.62550958e+01 2.25738393e+01 40 -9.40824397e-01 -7.12194220e+00 4.86805856e+00 | -9.40824397e-01 -7.12194220e+00 4.86805856e+00 41 -2.50074142e+00 6.10744018e+00 -2.20951438e+01 | -2.50074142e+00 6.10744018e+00 -2.20951438e+01 42 -7.90529756e+00 8.78322289e+00 -3.81843640e+00 | -7.90529756e+00 8.78322289e+00 -3.81843640e+00 43 1.78203071e+01 -1.74521983e+01 -5.77692194e+00 | 1.78203071e+01 -1.74521983e+01 -5.77692194e+00 44 6.27568892e+00 -1.33219835e+01 1.46925972e+01 | 6.27568892e+00 -1.33219835e+01 1.46925972e+01 45 7.13466003e+00 1.58581983e+00 7.18718810e+00 | 7.13466003e+00 1.58581983e+00 7.18718810e+00 46 -7.49080122e+00 5.54205765e+00 -2.09274362e+00 | -7.49080122e+00 5.54205765e+00 -2.09274362e+00 47 -4.50809446e+00 -5.28913019e+00 6.81351287e+00 | -4.50809446e+00 -5.28913019e+00 6.81351287e+00 48 -1.10862039e+01 -8.70456314e+00 -1.00584184e+01 | -1.10862039e+01 -8.70456314e+00 -1.00584184e+01 49 1.31277953e+01 -1.95533347e-01 1.32697713e+01 | 1.31277953e+01 -1.95533347e-01 1.32697713e+01 50 -1.18299800e+01 -1.13806104e+01 4.64464138e+00 | -1.18299800e+01 -1.13806104e+01 4.64464138e+00 51 1.09809650e+01 1.50894700e+01 5.41621999e+00 | 1.09809650e+01 1.50894700e+01 5.41621999e+00 52 -6.83115127e+00 6.59952526e-01 5.17419603e+00 | -6.83115127e+00 6.59952526e-01 5.17419603e+00 53 -3.38004923e+00 8.43388478e-02 6.58990964e-01 | -3.38004923e+00 8.43388478e-02 6.58990964e-01 54 -1.30825765e+01 7.61587301e+00 8.43962465e-01 | -1.30825765e+01 7.61587301e+00 8.43962465e-01 55 4.34745343e+00 2.97485222e+00 2.23270925e+00 | 4.34745343e+00 2.97485222e+00 2.23270925e+00 56 -1.56474387e+01 4.05767239e+01 2.00856762e+01 | -1.56474387e+01 4.05767239e+01 2.00856762e+01 57 -2.00718575e+00 -1.19125054e+00 1.68324118e+00 | -2.00718575e+00 -1.19125054e+00 1.68324118e+00 58 1.84466799e+00 -1.18649651e+01 1.51878500e+01 | 1.84466799e+00 -1.18649651e+01 1.51878500e+01 59 2.76715726e+00 1.48506663e+00 2.22150626e+00 | 2.76715726e+00 1.48506663e+00 2.22150626e+00 60 -1.15615464e+01 1.49604560e+01 6.68419499e-01 | -1.15615464e+01 1.49604560e+01 6.68419499e-01 61 1.72621492e+00 6.67903167e+00 5.29627500e+00 | 1.72621492e+00 6.67903167e+00 5.29627500e+00 62 -8.58789343e+00 -2.68374450e+01 -1.33277946e+01 | -8.58789343e+00 -2.68374450e+01 -1.33277946e+01 63 1.38980476e+01 2.70568743e+01 1.82527137e+01 | 1.38980476e+01 2.70568743e+01 1.82527137e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Pd V Y (Configuration in file "config-PdVY.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [34, 36, 7, 9, 45, 39, 59, 2, 46, 3, 26, 47, 27, 60, 53, 61, 38, 57, 48, 35, 24, 52, 55, 54, 20, 40, 10, 12, 31, 41, 49, 28, 58, 44, 0, 19, 1, 62, 16, 5, 25, 29, 63, 51, 33, 4, 8, 11, 18, 30, 50, 43, 21, 14, 23, 22, 56, 17, 32, 6, 13, 15, 37, 42] 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)) = 86.67164510652935 V(r_1,...,r_N) = 86.67164510652937 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 -2.55217228e+01 -1.52619087e+01 -2.53214509e+01 | -2.55217228e+01 -1.52619087e+01 -2.53214509e+01 1 9.21088745e+01 -1.23860886e+02 1.05746853e+02 | 9.21088745e+01 -1.23860886e+02 1.05746853e+02 2 1.95871693e+01 1.93281572e+01 -3.10491742e+01 | 1.95871693e+01 1.93281572e+01 -3.10491742e+01 3 -1.54728515e+01 2.00596552e+01 -1.84448749e+01 | -1.54728515e+01 2.00596552e+01 -1.84448749e+01 4 -8.62594761e+01 1.15315444e+02 -5.13619014e+01 | -8.62594761e+01 1.15315444e+02 -5.13619014e+01 5 8.51699520e+00 -3.04099400e+00 -1.04745794e+00 | 8.51699520e+00 -3.04099400e+00 -1.04745794e+00 6 -9.51111988e+00 -6.59289706e+00 -5.22053809e+00 | -9.51111988e+00 -6.59289706e+00 -5.22053809e+00 7 -4.81177283e+01 -4.40793986e+01 1.03930058e+01 | -4.81177283e+01 -4.40793986e+01 1.03930058e+01 8 -2.36150784e+00 -4.42838213e+00 -1.59834792e+00 | -2.36150784e+00 -4.42838213e+00 -1.59834792e+00 9 -2.61239513e+01 -8.18535359e+00 3.02394206e+01 | -2.61239513e+01 -8.18535359e+00 3.02394206e+01 10 3.06834691e+01 1.28478697e+01 -2.84231656e+01 | 3.06834691e+01 1.28478697e+01 -2.84231656e+01 11 1.78696040e+01 -1.27544786e+01 -1.69331491e+01 | 1.78696040e+01 -1.27544786e+01 -1.69331491e+01 12 -5.98022204e-01 8.60230607e-01 1.94406982e-01 | -5.98022204e-01 8.60230607e-01 1.94406982e-01 13 2.35209340e+00 -1.27225610e+00 -1.39442812e+00 | 2.35209340e+00 -1.27225610e+00 -1.39442812e+00 14 1.57237524e+01 -2.66021335e+01 1.27824632e+01 | 1.57237524e+01 -2.66021335e+01 1.27824632e+01 15 -1.87588672e+01 1.41414085e+01 -1.20798208e+01 | -1.87588672e+01 1.41414085e+01 -1.20798208e+01 16 -3.63562584e+00 -4.33911643e+00 -2.36501124e+00 | -3.63562584e+00 -4.33911643e+00 -2.36501124e+00 17 -7.69517259e+00 -7.10556334e+00 1.11375085e+01 | -7.69517259e+00 -7.10556334e+00 1.11375085e+01 18 4.92020443e+00 8.26433469e+00 -2.23047656e+01 | 4.92020443e+00 8.26433469e+00 -2.23047656e+01 19 -1.18681141e+00 6.96673524e+00 -8.14133032e+00 | -1.18681141e+00 6.96673524e+00 -8.14133032e+00 20 5.40442779e+01 4.65874882e+01 -1.39737535e+01 | 5.40442779e+01 4.65874882e+01 -1.39737535e+01 21 -2.40093115e+00 -4.31343982e+00 -2.09854475e+01 | -2.40093115e+00 -4.31343982e+00 -2.09854475e+01 22 -7.39495522e+00 1.94955966e+00 4.61773262e+00 | -7.39495522e+00 1.94955966e+00 4.61773262e+00 23 -1.93062869e+00 5.00161280e+00 -4.62383574e+00 | -1.93062869e+00 5.00161280e+00 -4.62383574e+00 24 3.76753694e+00 3.76146765e+00 -2.06621147e+00 | 3.76753694e+00 3.76146765e+00 -2.06621147e+00 25 3.75757284e+00 -9.59104803e+00 -4.94382560e+00 | 3.75757284e+00 -9.59104803e+00 -4.94382560e+00 26 1.20461961e+00 -9.53072770e-02 -5.25604934e+00 | 1.20461961e+00 -9.53072770e-02 -5.25604934e+00 27 2.17241326e+00 8.63161994e-01 1.85784909e+00 | 2.17241326e+00 8.63161994e-01 1.85784909e+00 28 -1.19708834e+01 1.55192464e+01 1.36972634e+01 | -1.19708834e+01 1.55192464e+01 1.36972634e+01 29 2.25447726e-01 4.95534666e-01 -3.08028531e-01 | 2.25447726e-01 4.95534666e-01 -3.08028531e-01 30 -3.17610286e+01 -2.12258048e+01 7.89799705e+00 | -3.17610286e+01 -2.12258048e+01 7.89799705e+00 31 3.40314917e+01 3.01731485e+01 8.04500305e+00 | 3.40314917e+01 3.01731485e+01 8.04500305e+00 32 -1.23492686e+00 -1.22577391e+01 -1.00855355e+01 | -1.23492686e+00 -1.22577391e+01 -1.00855355e+01 33 5.35975423e+00 2.46041028e+00 3.06721950e+00 | 5.35975423e+00 2.46041028e+00 3.06721950e+00 34 -7.43485652e+00 2.10962689e+00 1.47637525e+00 | -7.43485652e+00 2.10962689e+00 1.47637525e+00 35 1.67733657e-01 -6.93450201e-01 2.34010524e-01 | 1.67733657e-01 -6.93450201e-01 2.34010524e-01 36 -7.12239330e+01 -1.24558824e+02 -9.02296911e+01 | -7.12239330e+01 -1.24558824e+02 -9.02296911e+01 37 7.09037900e+01 1.25318088e+02 8.89413977e+01 | 7.09037900e+01 1.25318088e+02 8.89413977e+01 38 -6.20258891e+00 7.28051143e+00 8.69566312e+00 | -6.20258891e+00 7.28051143e+00 8.69566312e+00 39 5.67581445e-02 1.45482163e-01 1.39104707e+00 | 5.67581445e-02 1.45482163e-01 1.39104707e+00 40 2.56264004e-01 -5.80810227e+00 -6.76502666e-01 | 2.56264004e-01 -5.80810227e+00 -6.76502666e-01 41 1.47231739e+01 -3.41728053e+01 -1.92658625e+01 | 1.47231739e+01 -3.41728053e+01 -1.92658625e+01 42 1.30297417e+01 -1.87636377e+01 1.51112567e+01 | 1.30297417e+01 -1.87636377e+01 1.51112567e+01 43 3.09470974e+00 -1.46528586e+00 -2.57217512e+00 | 3.09470974e+00 -1.46528586e+00 -2.57217512e+00 44 1.49606031e+00 -5.25732205e+00 -5.65071686e-01 | 1.49606031e+00 -5.25732205e+00 -5.65071686e-01 45 1.33252349e+00 2.59993643e+00 2.44383407e+00 | 1.33252349e+00 2.59993643e+00 2.44383407e+00 46 -1.47228821e+01 4.07515017e+01 2.02155586e+01 | -1.47228821e+01 4.07515017e+01 2.02155586e+01 47 -5.21556028e+00 -1.31948485e+01 2.21454190e+01 | -5.21556028e+00 -1.31948485e+01 2.21454190e+01 48 -1.59120930e+01 -1.09015357e+00 1.35574687e+01 | -1.59120930e+01 -1.09015357e+00 1.35574687e+01 49 6.79578509e+00 5.72784669e+00 5.08008937e+00 | 6.79578509e+00 5.72784669e+00 5.08008937e+00 50 -3.90661694e-02 -3.85611940e+00 6.07602568e-01 | -3.90661694e-02 -3.85611940e+00 6.07602568e-01 51 2.40410326e-01 5.96841494e+00 9.58277970e+00 | 2.40410326e-01 5.96841494e+00 9.58277970e+00 52 -2.65335200e+01 -4.13043262e+01 -4.08089393e+01 | -2.65335200e+01 -4.13043262e+01 -4.08089393e+01 53 -4.20909738e+01 5.42167500e+00 9.28545092e+01 | -4.20909738e+01 5.42167500e+00 9.28545092e+01 54 -1.28906102e+01 -1.42124735e+01 -1.93704688e+01 | -1.28906102e+01 -1.42124735e+01 -1.93704688e+01 55 1.38348025e+01 1.39133005e+01 1.77256254e+01 | 1.38348025e+01 1.39133005e+01 1.77256254e+01 56 1.05746493e+01 1.87637843e+00 2.17388189e+01 | 1.05746493e+01 1.87637843e+00 2.17388189e+01 57 -8.81301910e+00 1.17466358e+01 -2.30931598e+01 | -8.81301910e+00 1.17466358e+01 -2.30931598e+01 58 -6.58200229e+01 -2.21629439e+01 -3.99034308e+01 | -6.58200229e+01 -2.21629439e+01 -3.99034308e+01 59 6.48215353e+01 2.11802493e+01 4.03730128e+01 | 6.48215353e+01 2.11802493e+01 4.03730128e+01 60 2.16117101e+01 -8.31410619e+00 -6.96800435e+00 | 2.16117101e+01 -8.31410619e+00 -6.96800435e+00 61 1.64157942e+00 2.63680731e+00 1.84668392e+00 | 1.64157942e+00 2.63680731e+00 1.84668392e+00 62 5.79904664e+01 4.94391970e+01 -4.15709426e+01 | 5.79904664e+01 4.94391970e+01 -4.15709426e+01 63 -6.16328680e-02 -8.50011540e-01 -7.45522814e-01 | -6.16328680e-02 -8.50011540e-01 -7.45522814e-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.