Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2019-07-11 07:55:04) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-permutation-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and forces of each configuration are compared with one where each atom is randomly swapped with another atom of the same species. The energy and forces must remain unchanged. The verification check will pass if these conditions are satisfied for all configurations that the model is able to compute. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 Supported species : Al H Ni random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Al (Configuration in file "config-Al.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [22, 40, 8, 6, 42, 51, 3, 17, 2, 53, 63, 47, 13, 12, 48, 39, 45, 7, 58, 61, 55, 24, 0, 62, 21, 41, 49, 35, 43, 52, 33, 36, 59, 30, 50, 27, 31, 57, 56, 15, 1, 25, 4, 28, 60, 16, 54, 11, 14, 26, 34, 5, 29, 9, 46, 20, 38, 37, 18, 32, 44, 19, 23, 10] 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)) = -21.61243237952584 V(r_1,...,r_N) = -21.61243237952586 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 -3.12022911e+00 -1.34435965e+00 -1.66996013e-01 | -3.12022911e+00 -1.34435965e+00 -1.66996013e-01 1 -7.21342205e+00 -9.29523669e+00 2.74323055e+00 | -7.21342205e+00 -9.29523669e+00 2.74323055e+00 2 3.27816267e+00 1.13463583e+01 -1.18915176e+01 | 3.27816267e+00 1.13463583e+01 -1.18915176e+01 3 1.87131212e+00 3.86867693e+00 -3.91665909e+00 | 1.87131212e+00 3.86867693e+00 -3.91665909e+00 4 -4.32609957e+00 -9.20713231e+00 4.30039286e+00 | -4.32609957e+00 -9.20713231e+00 4.30039286e+00 5 6.31458137e+00 -1.05059673e-01 4.36734745e+00 | 6.31458137e+00 -1.05059673e-01 4.36734745e+00 6 -5.51011804e-02 -5.01454663e-01 -3.50865248e-01 | -5.51011804e-02 -5.01454663e-01 -3.50865248e-01 7 -1.13929734e+01 1.92308708e+01 -1.04778282e+01 | -1.13929734e+01 1.92308708e+01 -1.04778282e+01 8 -6.09910361e+00 -2.83095342e+00 -9.72169146e+00 | -6.09910361e+00 -2.83095342e+00 -9.72169146e+00 9 7.73609121e-01 4.06758320e+00 7.01685823e+00 | 7.73609121e-01 4.06758320e+00 7.01685823e+00 10 -3.53998455e+00 -3.06370693e+00 -5.20551591e+00 | -3.53998455e+00 -3.06370693e+00 -5.20551591e+00 11 5.07502351e+00 4.04306092e+00 3.88936782e+00 | 5.07502351e+00 4.04306092e+00 3.88936782e+00 12 1.21197765e+00 -6.25027623e+00 3.70453461e-01 | 1.21197765e+00 -6.25027623e+00 3.70453461e-01 13 2.69688452e+01 -4.28288243e+00 -8.83232588e+00 | 2.69688452e+01 -4.28288243e+00 -8.83232588e+00 14 1.88852529e+00 1.43801724e+00 -8.91941037e-01 | 1.88852529e+00 1.43801724e+00 -8.91941037e-01 15 2.58127909e+00 -2.73966082e-02 9.06871996e-01 | 2.58127909e+00 -2.73966082e-02 9.06871996e-01 16 1.59632139e-01 -7.42712785e-01 6.61788139e-02 | 1.59632139e-01 -7.42712785e-01 6.61788139e-02 17 -4.23894722e+00 -5.59817379e+00 3.59445736e+00 | -4.23894722e+00 -5.59817379e+00 3.59445736e+00 18 5.07078843e+00 1.75558749e+00 -6.41576853e+00 | 5.07078843e+00 1.75558749e+00 -6.41576853e+00 19 -1.79190398e+01 1.23590726e+01 -1.20464160e+01 | -1.79190398e+01 1.23590726e+01 -1.20464160e+01 20 -9.81510474e+00 -3.88982757e+00 -6.50120096e+00 | -9.81510474e+00 -3.88982757e+00 -6.50120096e+00 21 1.23319857e+01 8.43672428e+00 4.80160768e+00 | 1.23319857e+01 8.43672428e+00 4.80160768e+00 22 -5.25325275e+00 -2.66544933e+00 -7.03894280e+00 | -5.25325275e+00 -2.66544933e+00 -7.03894280e+00 23 3.48012436e+00 1.06473832e+01 5.62158116e+00 | 3.48012436e+00 1.06473832e+01 5.62158116e+00 24 -7.40258805e-01 -1.10469617e+00 -1.15914257e+00 | -7.40258805e-01 -1.10469617e+00 -1.15914257e+00 25 -7.67523148e+00 9.97928486e+00 -7.45692399e+00 | -7.67523148e+00 9.97928486e+00 -7.45692399e+00 26 -2.33749334e-01 3.31065493e-01 -1.91512078e-01 | -2.33749334e-01 3.31065493e-01 -1.91512078e-01 27 -2.02177375e-01 -4.86142802e-01 5.62888900e-01 | -2.02177375e-01 -4.86142802e-01 5.62888900e-01 28 6.51340627e+00 -1.10481150e+01 6.85624325e+00 | 6.51340627e+00 -1.10481150e+01 6.85624325e+00 29 2.30079529e+00 1.78056103e+00 2.44961503e+00 | 2.30079529e+00 1.78056103e+00 2.44961503e+00 30 1.73146718e+01 -9.94035903e+00 1.00488180e+01 | 1.73146718e+01 -9.94035903e+00 1.00488180e+01 31 -1.13171884e+01 5.93831556e+00 -6.19472695e+00 | -1.13171884e+01 5.93831556e+00 -6.19472695e+00 32 -6.17480998e-01 -6.11780301e-02 -1.28538604e+00 | -6.17480998e-01 -6.11780301e-02 -1.28538604e+00 33 -1.09921462e+00 1.04075671e+01 -9.64816602e+00 | -1.09921462e+00 1.04075671e+01 -9.64816602e+00 34 8.35205507e+00 -2.12689431e+01 1.09939808e+01 | 8.35205507e+00 -2.12689431e+01 1.09939808e+01 35 -4.29843627e+00 -7.93716054e+00 5.69896372e+00 | -4.29843627e+00 -7.93716054e+00 5.69896372e+00 36 1.84717929e+00 -1.10139861e+01 1.13970321e+01 | 1.84717929e+00 -1.10139861e+01 1.13970321e+01 37 -6.16254458e+00 -7.02739415e+00 4.66652609e+00 | -6.16254458e+00 -7.02739415e+00 4.66652609e+00 38 -5.40196139e+00 -4.39634868e+00 -5.37681714e+00 | -5.40196139e+00 -4.39634868e+00 -5.37681714e+00 39 -5.34136039e+00 -5.53129598e+00 1.11748763e+01 | -5.34136039e+00 -5.53129598e+00 1.11748763e+01 40 -1.95779149e+00 -7.34335972e-01 -7.08299367e-01 | -1.95779149e+00 -7.34335972e-01 -7.08299367e-01 41 -7.75674085e+00 1.66348822e+01 -9.44124013e+00 | -7.75674085e+00 1.66348822e+01 -9.44124013e+00 42 -2.47251452e+01 6.68304091e+00 8.90138169e+00 | -2.47251452e+01 6.68304091e+00 8.90138169e+00 43 1.68446965e+00 1.27245052e+00 1.40376932e+00 | 1.68446965e+00 1.27245052e+00 1.40376932e+00 44 1.12475011e+01 -1.81914495e+01 9.45905505e+00 | 1.12475011e+01 -1.81914495e+01 9.45905505e+00 45 -4.83937319e-01 4.83184843e-01 -5.41924619e-01 | -4.83937319e-01 4.83184843e-01 -5.41924619e-01 46 3.23753650e+00 7.54663342e+00 -2.66825962e+00 | 3.23753650e+00 7.54663342e+00 -2.66825962e+00 47 5.53240048e+00 -5.44204347e+00 2.37710280e+00 | 5.53240048e+00 -5.44204347e+00 2.37710280e+00 48 -2.28444558e+00 -8.15492982e-01 9.67514381e-01 | -2.28444558e+00 -8.15492982e-01 9.67514381e-01 49 -3.43682429e+00 -4.22811042e+00 4.98357395e+00 | -3.43682429e+00 -4.22811042e+00 4.98357395e+00 50 -2.58518891e+00 -8.59285325e+00 -9.31198147e+00 | -2.58518891e+00 -8.59285325e+00 -9.31198147e+00 51 6.00153531e+00 1.00540704e+01 9.03731645e+00 | 6.00153531e+00 1.00540704e+01 9.03731645e+00 52 8.57802350e+00 1.08135036e+01 -6.21477929e+00 | 8.57802350e+00 1.08135036e+01 -6.21477929e+00 53 -5.16066991e+00 4.34764540e+00 2.17288284e+00 | -5.16066991e+00 4.34764540e+00 2.17288284e+00 54 -6.62795509e-01 1.95171425e-02 3.15879081e-01 | -6.62795509e-01 1.95171425e-02 3.15879081e-01 55 7.86680384e-01 -4.33042222e-01 -2.29190858e-01 | 7.86680384e-01 -4.33042222e-01 -2.29190858e-01 56 3.06159904e+00 3.71861708e+00 -3.95480679e+00 | 3.06159904e+00 3.71861708e+00 -3.95480679e+00 57 6.84930966e+00 -1.00018889e+01 -1.91016964e+01 | 6.84930966e+00 -1.00018889e+01 -1.91016964e+01 58 1.36142036e+01 -4.34072517e+00 7.36603728e+00 | 1.36142036e+01 -4.34072517e+00 7.36603728e+00 59 4.50950425e-01 -5.03389809e-01 -5.49107956e-01 | 4.50950425e-01 -5.03389809e-01 -5.49107956e-01 60 5.21608014e+00 -1.37905024e+00 2.07809699e+00 | 5.21608014e+00 -1.37905024e+00 2.07809699e+00 61 -6.50656671e-01 2.50363619e-01 -5.85905434e-01 | -6.50656671e-01 2.50363619e-01 -5.85905434e-01 62 -7.50025015e+00 1.69849239e+01 1.68837850e+01 | -7.50025015e+00 1.69849239e+01 1.68837850e+01 63 -3.26936573e-01 -1.56338475e-01 6.03849088e-01 | -3.26936573e-01 -1.56338475e-01 6.03849088e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [2, 63, 0, 42, 25, 41, 56, 30, 13, 38, 40, 17, 59, 8, 29, 44, 27, 11, 26, 33, 22, 45, 20, 53, 43, 4, 18, 16, 62, 14, 7, 55, 49, 19, 58, 61, 46, 54, 9, 50, 10, 5, 3, 24, 15, 21, 36, 57, 60, 32, 39, 52, 51, 23, 37, 31, 6, 47, 34, 12, 48, 35, 28, 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)) = -32.838007109241325 V(r_1,...,r_N) = -32.83800710924131 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 9.98725976e-01 3.44327961e-01 1.20860181e+00 | 9.98725976e-01 3.44327961e-01 1.20860181e+00 1 8.15251838e-02 -7.07929241e-01 -4.05729181e-01 | 8.15251838e-02 -7.07929241e-01 -4.05729181e-01 2 -1.53709571e-01 -1.44107852e-01 2.42006581e-01 | -1.53709571e-01 -1.44107852e-01 2.42006581e-01 3 -7.48524714e-01 4.15426087e+00 7.65665800e-01 | -7.48524714e-01 4.15426087e+00 7.65665800e-01 4 -1.06286537e-01 1.71395120e+00 8.31764844e-01 | -1.06286537e-01 1.71395120e+00 8.31764844e-01 5 -7.28005779e-01 -3.00154726e-01 -1.83537849e+00 | -7.28005779e-01 -3.00154726e-01 -1.83537849e+00 6 1.16130737e+00 2.95306230e-01 5.06250099e-01 | 1.16130737e+00 2.95306230e-01 5.06250099e-01 7 2.40673974e-01 -1.60171864e+00 2.09204143e-01 | 2.40673974e-01 -1.60171864e+00 2.09204143e-01 8 1.12044938e+00 4.32802694e-01 1.54961408e+00 | 1.12044938e+00 4.32802694e-01 1.54961408e+00 9 -1.32840893e+00 1.37341855e-01 -5.39844028e-01 | -1.32840893e+00 1.37341855e-01 -5.39844028e-01 10 1.31891475e+00 2.28089808e+00 1.93704022e+00 | 1.31891475e+00 2.28089808e+00 1.93704022e+00 11 -1.60537466e+00 -1.87834267e+00 -1.61310971e+00 | -1.60537466e+00 -1.87834267e+00 -1.61310971e+00 12 6.29605488e-02 5.78153231e-01 2.09244394e-01 | 6.29605488e-02 5.78153231e-01 2.09244394e-01 13 -1.46634202e+00 5.58712441e-01 1.14354349e+00 | -1.46634202e+00 5.58712441e-01 1.14354349e+00 14 6.17038865e-01 1.50661700e-01 3.06809020e-01 | 6.17038865e-01 1.50661700e-01 3.06809020e-01 15 -9.73270964e-01 -6.34463727e-01 7.60998472e-01 | -9.73270964e-01 -6.34463727e-01 7.60998472e-01 16 8.01397243e-01 1.49640700e+00 1.15107097e+00 | 8.01397243e-01 1.49640700e+00 1.15107097e+00 17 -1.97073705e+00 2.87093972e-01 1.00457527e+00 | -1.97073705e+00 2.87093972e-01 1.00457527e+00 18 6.76615020e-02 2.89923979e-01 2.93339386e-01 | 6.76615020e-02 2.89923979e-01 2.93339386e-01 19 2.34523521e-01 -1.04177202e+00 1.06145834e-01 | 2.34523521e-01 -1.04177202e+00 1.06145834e-01 20 1.27072007e+00 -3.36331277e+00 -6.33603111e-02 | 1.27072007e+00 -3.36331277e+00 -6.33603111e-02 21 7.49467050e-01 1.37028009e+00 -2.80095336e+00 | 7.49467050e-01 1.37028009e+00 -2.80095336e+00 22 1.29964702e+00 -1.59908328e+00 -1.86383482e+00 | 1.29964702e+00 -1.59908328e+00 -1.86383482e+00 23 2.68537694e-01 -4.94828740e-01 -5.13815553e-02 | 2.68537694e-01 -4.94828740e-01 -5.13815553e-02 24 -3.33477729e-02 4.43089894e-04 9.18535810e-02 | -3.33477729e-02 4.43089894e-04 9.18535810e-02 25 1.94758471e+00 7.48283158e-01 -2.49789316e+00 | 1.94758471e+00 7.48283158e-01 -2.49789316e+00 26 -1.70529115e+00 -7.72565783e-01 3.01405319e+00 | -1.70529115e+00 -7.72565783e-01 3.01405319e+00 27 -2.76388296e-01 -4.22323795e-01 -1.58127979e-01 | -2.76388296e-01 -4.22323795e-01 -1.58127979e-01 28 9.11148732e-01 1.40407847e+00 7.72859011e-01 | 9.11148732e-01 1.40407847e+00 7.72859011e-01 29 -1.09238462e+00 -1.31807717e+00 -1.33275119e+00 | -1.09238462e+00 -1.31807717e+00 -1.33275119e+00 30 -1.17748333e+00 -9.61145615e-01 2.23532540e+00 | -1.17748333e+00 -9.61145615e-01 2.23532540e+00 31 -1.73358209e-01 -2.50072476e-01 -2.31504105e-01 | -1.73358209e-01 -2.50072476e-01 -2.31504105e-01 32 8.92217784e-01 7.87745717e-01 9.83425356e-01 | 8.92217784e-01 7.87745717e-01 9.83425356e-01 33 -1.77761449e-01 -2.34170437e+00 6.91847235e-01 | -1.77761449e-01 -2.34170437e+00 6.91847235e-01 34 -7.27182303e-01 1.50589484e+00 -3.18578677e-01 | -7.27182303e-01 1.50589484e+00 -3.18578677e-01 35 -2.86570763e-04 -1.59793868e-02 8.47766925e-02 | -2.86570763e-04 -1.59793868e-02 8.47766925e-02 36 -6.32575768e-01 1.66725230e+00 -1.73347697e+00 | -6.32575768e-01 1.66725230e+00 -1.73347697e+00 37 1.03417098e-01 2.37640532e+00 -2.26733904e+00 | 1.03417098e-01 2.37640532e+00 -2.26733904e+00 38 9.43315572e-01 1.15962386e+00 9.36402183e-02 | 9.43315572e-01 1.15962386e+00 9.36402183e-02 39 -8.04416240e-01 -9.97269631e-01 -2.44257221e-01 | -8.04416240e-01 -9.97269631e-01 -2.44257221e-01 40 1.00369256e-01 7.48897535e-01 1.15379825e-01 | 1.00369256e-01 7.48897535e-01 1.15379825e-01 41 1.36724943e+00 4.60495220e-01 -6.14347938e-01 | 1.36724943e+00 4.60495220e-01 -6.14347938e-01 42 -1.07103785e+00 -1.58009137e+00 -1.05731989e+00 | -1.07103785e+00 -1.58009137e+00 -1.05731989e+00 43 -5.87441520e-01 9.41592677e-02 9.85827320e-01 | -5.87441520e-01 9.41592677e-02 9.85827320e-01 44 1.55838911e+00 1.55191477e+00 6.72424689e-01 | 1.55838911e+00 1.55191477e+00 6.72424689e-01 45 -1.55840000e+00 -1.55191617e+00 -6.72437488e-01 | -1.55840000e+00 -1.55191617e+00 -6.72437488e-01 46 6.45106630e-02 -1.88642893e+00 1.35289693e+00 | 6.45106630e-02 -1.88642893e+00 1.35289693e+00 47 1.94689678e+00 2.84953288e+00 -7.07479195e-01 | 1.94689678e+00 2.84953288e+00 -7.07479195e-01 48 5.31079563e-01 6.83644369e-01 2.61543240e-01 | 5.31079563e-01 6.83644369e-01 2.61543240e-01 49 1.62479049e-01 -8.00079333e-01 1.34859637e+00 | 1.62479049e-01 -8.00079333e-01 1.34859637e+00 50 7.86652997e-01 1.67527060e+00 4.18003193e-01 | 7.86652997e-01 1.67527060e+00 4.18003193e-01 51 -1.06803909e+00 -1.74178987e+00 -1.02523739e+00 | -1.06803909e+00 -1.74178987e+00 -1.02523739e+00 52 5.17304417e-01 -3.29145872e-01 -1.46283304e+00 | 5.17304417e-01 -3.29145872e-01 -1.46283304e+00 53 1.66581513e+00 1.00920380e+00 -1.52942475e+00 | 1.66581513e+00 1.00920380e+00 -1.52942475e+00 54 1.88153602e+00 5.74886095e-01 1.36865323e-01 | 1.88153602e+00 5.74886095e-01 1.36865323e-01 55 -1.22926671e+00 -1.31365277e+00 -1.16346431e+00 | -1.22926671e+00 -1.31365277e+00 -1.16346431e+00 56 -7.94247021e-01 -9.57282866e-01 -1.47607085e-01 | -7.94247021e-01 -9.57282866e-01 -1.47607085e-01 57 -5.81860700e-02 1.84063877e+00 -1.09580660e-01 | -5.81860700e-02 1.84063877e+00 -1.09580660e-01 58 2.79882844e+00 -3.63305984e-01 1.95275385e+00 | 2.79882844e+00 -3.63305984e-01 1.95275385e+00 59 -3.46316837e+00 -1.34054302e+00 -1.21358053e+00 | -3.46316837e+00 -1.34054302e+00 -1.21358053e+00 60 -8.56884341e-01 -1.59631290e+00 5.83788373e-03 | -8.56884341e-01 -1.59631290e+00 5.83788373e-03 61 -5.71756356e-01 -1.30643522e+00 -3.02259569e-01 | -5.71756356e-01 -1.30643522e+00 -3.02259569e-01 62 -8.69946879e-01 -6.82094425e-01 6.91838027e-01 | -8.69946879e-01 -6.82094425e-01 6.91838027e-01 63 -4.62834735e-01 -9.34560746e-01 -1.72530101e-01 | -4.62834735e-01 -9.34560746e-01 -1.72530101e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ni (Configuration in file "config-Ni.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [9, 45, 20, 35, 11, 39, 53, 59, 54, 0, 34, 4, 29, 49, 61, 16, 15, 26, 44, 43, 2, 27, 36, 42, 38, 48, 17, 21, 55, 12, 58, 57, 37, 46, 10, 3, 22, 32, 24, 5, 41, 40, 23, 19, 18, 1, 33, 51, 25, 13, 60, 47, 56, 6, 8, 28, 52, 31, 30, 7, 50, 14, 63, 62] 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)) = -86.72738379381896 V(r_1,...,r_N) = -86.72738379381884 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.59287373e-01 5.08503588e-01 4.61654566e-01 | 5.59287373e-01 5.08503588e-01 4.61654566e-01 1 -6.01386245e+00 4.51810486e+00 -3.69833632e+00 | -6.01386245e+00 4.51810486e+00 -3.69833632e+00 2 8.10299577e-01 7.08801793e-01 -1.70382199e+00 | 8.10299577e-01 7.08801793e-01 -1.70382199e+00 3 2.74697620e+00 1.22209270e+00 -9.69294452e+00 | 2.74697620e+00 1.22209270e+00 -9.69294452e+00 4 5.06841629e+00 -5.23956920e+00 5.37555783e+00 | 5.06841629e+00 -5.23956920e+00 5.37555783e+00 5 4.40930993e+00 -8.18194454e+00 -2.40554416e+00 | 4.40930993e+00 -8.18194454e+00 -2.40554416e+00 6 9.51950215e-01 5.43144860e-01 5.66501707e-01 | 9.51950215e-01 5.43144860e-01 5.66501707e-01 7 -8.01648680e+00 4.82076039e+00 -6.16490726e+00 | -8.01648680e+00 4.82076039e+00 -6.16490726e+00 8 1.10146121e-01 1.29049313e+00 9.05007579e-01 | 1.10146121e-01 1.29049313e+00 9.05007579e-01 9 -1.05245197e+00 3.58759616e-01 5.86876544e-01 | -1.05245197e+00 3.58759616e-01 5.86876544e-01 10 -1.22267947e+00 -3.41914763e+00 -2.47176031e+00 | -1.22267947e+00 -3.41914763e+00 -2.47176031e+00 11 -1.45861212e-01 4.16007960e+00 1.58558531e+00 | -1.45861212e-01 4.16007960e+00 1.58558531e+00 12 -3.57442219e-01 8.62730044e-01 9.20200128e-01 | -3.57442219e-01 8.62730044e-01 9.20200128e-01 13 -1.81133181e+00 3.22482408e-01 2.61379692e-01 | -1.81133181e+00 3.22482408e-01 2.61379692e-01 14 5.46694425e+00 -6.61480739e+00 4.45027403e+00 | 5.46694425e+00 -6.61480739e+00 4.45027403e+00 15 -7.33468195e+00 -6.54189273e+00 1.58678212e+00 | -7.33468195e+00 -6.54189273e+00 1.58678212e+00 16 7.54891913e-01 -2.33940917e-01 6.93474670e-01 | 7.54891913e-01 -2.33940917e-01 6.93474670e-01 17 -3.18464035e+00 -2.65746941e+00 4.98038589e+00 | -3.18464035e+00 -2.65746941e+00 4.98038589e+00 18 3.63534188e+00 2.81306813e+00 -3.14157882e+00 | 3.63534188e+00 2.81306813e+00 -3.14157882e+00 19 -5.52399416e-02 -1.54058215e+00 6.26966640e-01 | -5.52399416e-02 -1.54058215e+00 6.26966640e-01 20 -8.57692701e+00 2.36079882e+00 3.88810741e+00 | -8.57692701e+00 2.36079882e+00 3.88810741e+00 21 -1.44035779e+00 1.55964805e+00 3.34120692e+00 | -1.44035779e+00 1.55964805e+00 3.34120692e+00 22 1.49141028e-01 -1.47685202e+00 -1.13190528e+00 | 1.49141028e-01 -1.47685202e+00 -1.13190528e+00 23 1.82825040e+00 -4.51318640e-01 8.47358794e-01 | 1.82825040e+00 -4.51318640e-01 8.47358794e-01 24 -1.75542290e+00 -4.03243132e+00 -2.90034457e+00 | -1.75542290e+00 -4.03243132e+00 -2.90034457e+00 25 2.25355731e+00 1.28088098e+00 3.06071496e+00 | 2.25355731e+00 1.28088098e+00 3.06071496e+00 26 -1.12639965e+00 -1.94445572e+00 -8.93899681e-01 | -1.12639965e+00 -1.94445572e+00 -8.93899681e-01 27 1.15684514e+00 1.17304546e+00 1.95027095e+00 | 1.15684514e+00 1.17304546e+00 1.95027095e+00 28 6.42560640e+00 2.50459727e+00 -3.22363780e+00 | 6.42560640e+00 2.50459727e+00 -3.22363780e+00 29 8.75588761e-01 3.95864649e+00 7.80069236e-01 | 8.75588761e-01 3.95864649e+00 7.80069236e-01 30 2.34273473e-01 2.09286022e+00 5.54320096e-01 | 2.34273473e-01 2.09286022e+00 5.54320096e-01 31 -4.27837812e-01 6.80398369e-01 -2.11840631e+00 | -4.27837812e-01 6.80398369e-01 -2.11840631e+00 32 -1.66702184e+00 -9.10813778e-01 -2.57020435e+00 | -1.66702184e+00 -9.10813778e-01 -2.57020435e+00 33 -4.46537492e+00 6.39922535e+00 -5.07010245e+00 | -4.46537492e+00 6.39922535e+00 -5.07010245e+00 34 5.09351865e-01 -2.87858242e-02 4.13758969e+00 | 5.09351865e-01 -2.87858242e-02 4.13758969e+00 35 2.64572515e+00 5.09741262e+00 3.55976824e+00 | 2.64572515e+00 5.09741262e+00 3.55976824e+00 36 2.26047397e+00 -6.66396792e+00 2.34024005e+00 | 2.26047397e+00 -6.66396792e+00 2.34024005e+00 37 3.53466588e+00 1.64711725e+00 6.45413880e+00 | 3.53466588e+00 1.64711725e+00 6.45413880e+00 38 -4.54183895e+00 -2.79771544e+00 -3.40936330e+00 | -4.54183895e+00 -2.79771544e+00 -3.40936330e+00 39 5.73493035e+00 2.01188063e+00 2.17912159e+00 | 5.73493035e+00 2.01188063e+00 2.17912159e+00 40 -1.94425375e+00 -2.14169073e+00 -3.55608989e+00 | -1.94425375e+00 -2.14169073e+00 -3.55608989e+00 41 1.27395663e+00 3.15485108e+00 3.54604680e+00 | 1.27395663e+00 3.15485108e+00 3.54604680e+00 42 -3.35160731e+00 -1.61261414e+00 -2.69204203e+00 | -3.35160731e+00 -1.61261414e+00 -2.69204203e+00 43 2.42664938e+00 2.26178446e+00 2.41226721e+00 | 2.42664938e+00 2.26178446e+00 2.41226721e+00 44 -4.75071703e-02 1.01527271e+00 -1.48404222e-01 | -4.75071703e-02 1.01527271e+00 -1.48404222e-01 45 -8.56263922e-01 3.74385460e-01 -8.94842983e-01 | -8.56263922e-01 3.74385460e-01 -8.94842983e-01 46 2.78351139e+00 1.28435138e+00 -2.09302454e+00 | 2.78351139e+00 1.28435138e+00 -2.09302454e+00 47 5.23200709e-02 4.91242993e-03 -1.76619630e+00 | 5.23200709e-02 4.91242993e-03 -1.76619630e+00 48 1.17122433e+00 8.38404802e-02 -1.74343980e-01 | 1.17122433e+00 8.38404802e-02 -1.74343980e-01 49 2.80657665e+00 -1.69324042e+00 -6.57370765e+00 | 2.80657665e+00 -1.69324042e+00 -6.57370765e+00 50 -3.28061812e+00 -4.28770540e+00 -3.96616455e+00 | -3.28061812e+00 -4.28770540e+00 -3.96616455e+00 51 2.54321053e+00 3.11902122e+00 4.35480059e+00 | 2.54321053e+00 3.11902122e+00 4.35480059e+00 52 4.56029192e-01 -1.33228286e+00 -8.59880760e-01 | 4.56029192e-01 -1.33228286e+00 -8.59880760e-01 53 2.00014496e+00 1.22614369e+00 -1.08816250e-01 | 2.00014496e+00 1.22614369e+00 -1.08816250e-01 54 -2.59093734e+00 2.61203620e+00 4.82230257e+00 | -2.59093734e+00 2.61203620e+00 4.82230257e+00 55 2.61226333e-01 -9.43981207e-01 -7.29988319e-01 | 2.61226333e-01 -9.43981207e-01 -7.29988319e-01 56 -1.81099248e+00 1.14383766e+00 2.62367685e+00 | -1.81099248e+00 1.14383766e+00 2.62367685e+00 57 -2.56129426e+00 1.50847608e+00 -4.88263807e+00 | -2.56129426e+00 1.50847608e+00 -4.88263807e+00 58 -3.65542210e+00 -4.87818551e+00 -2.19539933e+00 | -3.65542210e+00 -4.87818551e+00 -2.19539933e+00 59 4.12359108e+00 2.49912362e+00 4.65304419e+00 | 4.12359108e+00 2.49912362e+00 4.65304419e+00 60 -1.51790290e+00 -5.65679612e+00 -1.22019276e+00 | -1.51790290e+00 -5.65679612e+00 -1.22019276e+00 61 3.32573194e+00 2.05229967e+00 3.19579019e+00 | 3.32573194e+00 2.05229967e+00 3.19579019e+00 62 -2.65327087e+00 -1.03923374e+00 -2.48451594e+00 | -2.65327087e+00 -1.03923374e+00 -2.48451594e+00 63 2.11978334e+00 1.08555597e+00 3.24152281e+00 | 2.11978334e+00 1.08555597e+00 3.24152281e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Al H Ni (Configuration in file "config-AlHNi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [57, 42, 41, 38, 63, 33, 56, 47, 39, 37, 62, 61, 58, 40, 26, 60, 32, 46, 30, 59, 50, 48, 27, 28, 52, 34, 14, 22, 23, 53, 18, 55, 16, 5, 25, 36, 35, 9, 3, 8, 13, 2, 1, 43, 45, 44, 17, 7, 21, 51, 20, 49, 24, 29, 54, 31, 6, 0, 12, 19, 15, 11, 10, 4] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -54.046674332772255 V(r_1,...,r_N) = -54.04667433277224 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 5.89218692e-01 3.46000811e-01 5.04546953e-01 | 5.89218692e-01 3.46000811e-01 5.04546953e-01 1 -8.23460319e+00 4.03797646e+00 -4.65539877e+00 | -8.23460319e+00 4.03797646e+00 -4.65539877e+00 2 2.93526178e+00 5.93682405e+00 -2.81378141e+00 | 2.93526178e+00 5.93682405e+00 -2.81378141e+00 3 -1.42100043e+01 -3.27154657e+00 5.47928743e+00 | -1.42100043e+01 -3.27154657e+00 5.47928743e+00 4 5.32590489e+00 -8.54904912e+00 8.66822736e+00 | 5.32590489e+00 -8.54904912e+00 8.66822736e+00 5 -1.26078647e+01 2.16042127e+00 -1.95799388e+01 | -1.26078647e+01 2.16042127e+00 -1.95799388e+01 6 1.10608652e+00 -5.23521197e-03 -5.52600579e-01 | 1.10608652e+00 -5.23521197e-03 -5.52600579e-01 7 -1.80092454e+00 4.98876002e+00 -4.76337468e+00 | -1.80092454e+00 4.98876002e+00 -4.76337468e+00 8 -7.07313026e-01 9.92577055e-01 8.04472910e-01 | -7.07313026e-01 9.92577055e-01 8.04472910e-01 9 1.98121123e-02 -3.94051342e-01 -2.33898685e-01 | 1.98121123e-02 -3.94051342e-01 -2.33898685e-01 10 -7.47698407e-01 8.91602378e-01 1.11861397e+00 | -7.47698407e-01 8.91602378e-01 1.11861397e+00 11 1.57463763e-01 -6.51170579e-01 -9.58359904e-01 | 1.57463763e-01 -6.51170579e-01 -9.58359904e-01 12 1.85046732e-01 6.60937462e-01 7.33493762e-01 | 1.85046732e-01 6.60937462e-01 7.33493762e-01 13 3.01550281e+00 -1.92600784e+00 -4.51776409e+00 | 3.01550281e+00 -1.92600784e+00 -4.51776409e+00 14 4.74903810e+00 -1.39143779e+01 1.35929262e+01 | 4.74903810e+00 -1.39143779e+01 1.35929262e+01 15 3.39359848e-01 -2.71297019e-02 -1.96713394e-01 | 3.39359848e-01 -2.71297019e-02 -1.96713394e-01 16 3.01558718e-01 -3.49942396e-01 6.63478842e-01 | 3.01558718e-01 -3.49942396e-01 6.63478842e-01 17 -1.08586450e+01 2.60654708e+00 -8.51056739e+00 | -1.08586450e+01 2.60654708e+00 -8.51056739e+00 18 1.38727853e+00 5.28958657e+00 -3.72003410e+00 | 1.38727853e+00 5.28958657e+00 -3.72003410e+00 19 -3.16547809e+00 5.61368421e+00 -9.98388592e+00 | -3.16547809e+00 5.61368421e+00 -9.98388592e+00 20 3.08712875e+00 -1.17483736e+01 1.06336746e+01 | 3.08712875e+00 -1.17483736e+01 1.06336746e+01 21 5.36971057e+00 3.57574310e-01 5.18398657e+00 | 5.36971057e+00 3.57574310e-01 5.18398657e+00 22 -6.62128718e+00 -1.37838272e+01 -1.07760226e+01 | -6.62128718e+00 -1.37838272e+01 -1.07760226e+01 23 7.95291356e+00 1.30096994e+01 1.06107231e+01 | 7.95291356e+00 1.30096994e+01 1.06107231e+01 24 8.84130664e+00 1.57547042e+01 -1.94315518e+01 | 8.84130664e+00 1.57547042e+01 -1.94315518e+01 25 -6.23943996e+00 -3.95469083e+00 7.07318945e+00 | -6.23943996e+00 -3.95469083e+00 7.07318945e+00 26 6.22470818e+00 4.47213587e+00 -5.78416242e+00 | 6.22470818e+00 4.47213587e+00 -5.78416242e+00 27 -1.69703923e-01 -1.80473044e-01 1.32991076e+00 | -1.69703923e-01 -1.80473044e-01 1.32991076e+00 28 -1.51615853e+01 -1.03198603e+01 -5.40492720e+00 | -1.51615853e+01 -1.03198603e+01 -5.40492720e+00 29 1.38973487e+01 1.07755989e+01 5.49837095e+00 | 1.38973487e+01 1.07755989e+01 5.49837095e+00 30 4.51123035e+00 -3.47053426e+00 8.27127624e+00 | 4.51123035e+00 -3.47053426e+00 8.27127624e+00 31 -8.82747031e-01 -4.63849949e-01 -3.81974912e-01 | -8.82747031e-01 -4.63849949e-01 -3.81974912e-01 32 -3.27940955e-02 -3.76910246e-03 -5.78424970e-02 | -3.27940955e-02 -3.76910246e-03 -5.78424970e-02 33 2.88442719e-01 5.32162288e-01 -1.83220056e+01 | 2.88442719e-01 5.32162288e-01 -1.83220056e+01 34 3.85698490e+00 -4.93396874e+00 3.19884486e+00 | 3.85698490e+00 -4.93396874e+00 3.19884486e+00 35 5.89707035e+00 1.17152378e+00 -8.45149656e+00 | 5.89707035e+00 1.17152378e+00 -8.45149656e+00 36 1.87546492e+01 -1.35665182e+01 6.38128647e+00 | 1.87546492e+01 -1.35665182e+01 6.38128647e+00 37 -1.66067757e-01 -3.91884046e-01 4.98753678e-01 | -1.66067757e-01 -3.91884046e-01 4.98753678e-01 38 -1.83312011e+01 1.42396921e+01 1.08786260e+01 | -1.83312011e+01 1.42396921e+01 1.08786260e+01 39 -2.97164337e+00 -1.62369336e+00 1.75060761e+00 | -2.97164337e+00 -1.62369336e+00 1.75060761e+00 40 1.15344657e+01 -2.93026158e+00 1.83169573e+01 | 1.15344657e+01 -2.93026158e+00 1.83169573e+01 41 -1.23499832e+01 -7.82000115e+00 1.35641876e+01 | -1.23499832e+01 -7.82000115e+00 1.35641876e+01 42 5.69702292e+00 3.70098351e+00 -9.32440169e+00 | 5.69702292e+00 3.70098351e+00 -9.32440169e+00 43 3.05810241e+00 7.46196694e+00 1.87428284e+00 | 3.05810241e+00 7.46196694e+00 1.87428284e+00 44 4.88432320e-01 6.19158562e-01 -5.79370874e-01 | 4.88432320e-01 6.19158562e-01 -5.79370874e-01 45 -1.04224231e+00 -5.67315498e-02 -4.32457509e-01 | -1.04224231e+00 -5.67315498e-02 -4.32457509e-01 46 6.59955249e-01 -1.88380644e+00 1.91353459e-01 | 6.59955249e-01 -1.88380644e+00 1.91353459e-01 47 3.24349729e-01 6.27196529e-01 -1.19453433e+00 | 3.24349729e-01 6.27196529e-01 -1.19453433e+00 48 -4.48525609e-01 6.34292460e-01 1.74452404e+00 | -4.48525609e-01 6.34292460e-01 1.74452404e+00 49 1.77663671e-01 -6.26056884e-02 -9.05755464e-02 | 1.77663671e-01 -6.26056884e-02 -9.05755464e-02 50 2.17877723e-01 -7.30358054e-01 -9.99069727e-02 | 2.17877723e-01 -7.30358054e-01 -9.99069727e-02 51 3.19312489e-02 -4.19999807e-01 -2.07637969e-01 | 3.19312489e-02 -4.19999807e-01 -2.07637969e-01 52 -4.03937580e+00 2.45983518e+00 3.98681467e+00 | -4.03937580e+00 2.45983518e+00 3.98681467e+00 53 5.40714327e-01 -9.83682305e-02 -7.17075744e-01 | 5.40714327e-01 -9.83682305e-02 -7.17075744e-01 54 -2.24804907e-02 5.34288201e-03 3.90484032e-03 | -2.24804907e-02 5.34288201e-03 3.90484032e-03 55 4.49422397e-01 -3.75709556e-01 -3.26681629e-01 | 4.49422397e-01 -3.75709556e-01 -3.26681629e-01 56 -6.03924191e-01 1.84191475e-01 1.11574217e-01 | -6.03924191e-01 1.84191475e-01 1.11574217e-01 57 -1.91803243e-01 -6.26774115e-02 -8.77743066e-02 | -1.91803243e-01 -6.26774115e-02 -8.77743066e-02 58 5.20425255e-01 -3.08583166e-01 2.51816341e-01 | 5.20425255e-01 -3.08583166e-01 2.51816341e-01 59 -5.52398953e-01 -7.49600573e-01 3.27235583e-01 | -5.52398953e-01 -7.49600573e-01 3.27235583e-01 60 -3.88122677e-02 -2.59323051e-01 1.16102451e-01 | -3.88122677e-02 -2.59323051e-01 1.16102451e-01 61 -5.59345915e-01 2.60693758e-01 -5.75024495e-01 | -5.59345915e-01 2.60693758e-01 -5.75024495e-01 62 2.42097384e-01 3.17334859e-01 3.60821901e-01 | 2.42097384e-01 3.17334859e-01 3.60821901e-01 63 2.24060354e-02 -8.21024810e-01 -9.92130611e-01 | 2.24060354e-02 -8.21024810e-01 -9.92130611e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to perumutation symmetry for all configurations it was able to compute. Grade: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute. === Verification check vc-permutation-symmetry end (2019-07-11 07:55:06) ===