!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = [46, 37, 5, 42, 40, 2, 33, 52, 57, 27, 54, 34, 41, 30, 61, 35, 62, 28, 49, 59, 48, 36, 23, 22, 44, 43, 58, 9, 17, 55, 13, 63, 47, 6, 11, 15, 21, 1, 50, 53, 4, 12, 3, 25, 24, 56, 0, 32, 20, 18, 38, 60, 7, 39, 10, 29, 45, 8, 26, 19, 51, 14, 16, 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)) = -21.6124323795 V(r_1,...,r_N) = -21.6124323795 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 = [39, 14, 9, 41, 45, 61, 7, 6, 18, 2, 27, 53, 50, 51, 1, 34, 59, 22, 8, 62, 21, 20, 17, 28, 54, 55, 48, 10, 23, 35, 58, 44, 37, 36, 15, 29, 33, 32, 63, 0, 43, 3, 47, 40, 31, 4, 60, 42, 26, 57, 12, 13, 56, 11, 24, 25, 52, 49, 30, 16, 46, 5, 19, 38] 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)) = -27.7849065128 V(r_1,...,r_N) = -27.7849065128 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 7.53374473e-01 7.80438690e-01 6.31496464e-01 | 7.53374473e-01 7.80438690e-01 6.31496464e-01 1 1.31921601e+00 -6.51102783e-01 -2.02533007e+00 | 1.31921601e+00 -6.51102783e-01 -2.02533007e+00 2 -1.60795993e+00 -4.88932195e-01 2.03509566e+00 | -1.60795993e+00 -4.88932195e-01 2.03509566e+00 3 -9.36217939e-01 8.77377625e-01 1.27661769e+00 | -9.36217939e-01 8.77377625e-01 1.27661769e+00 4 -3.66343323e-01 5.26523198e-01 -4.17521236e-01 | -3.66343323e-01 5.26523198e-01 -4.17521236e-01 5 -3.87209904e-01 2.15284131e+00 9.58514779e-01 | -3.87209904e-01 2.15284131e+00 9.58514779e-01 6 1.08206520e+00 1.00131134e+00 2.10416538e-01 | 1.08206520e+00 1.00131134e+00 2.10416538e-01 7 4.78056910e-01 -3.46180097e-01 -2.13663532e+00 | 4.78056910e-01 -3.46180097e-01 -2.13663532e+00 8 4.71327216e-02 4.88531824e-02 4.15602504e-02 | 4.71327216e-02 4.88531824e-02 4.15602504e-02 9 1.97559911e+00 2.32738266e-01 -7.47990672e-01 | 1.97559911e+00 2.32738266e-01 -7.47990672e-01 10 -4.35671737e-01 3.35401888e-01 3.06281661e+00 | -4.35671737e-01 3.35401888e-01 3.06281661e+00 11 -1.24307707e+00 -7.49018811e-01 -1.74592695e+00 | -1.24307707e+00 -7.49018811e-01 -1.74592695e+00 12 -1.04977446e-01 5.28529157e-01 1.63716767e-01 | -1.04977446e-01 5.28529157e-01 1.63716767e-01 13 -4.49725574e-01 5.13220143e-02 -4.71965877e-01 | -4.49725574e-01 5.13220143e-02 -4.71965877e-01 14 1.15476688e+00 1.10291141e+00 5.76867950e-01 | 1.15476688e+00 1.10291141e+00 5.76867950e-01 15 -1.18457782e+00 -6.25703343e-01 -1.76453094e-01 | -1.18457782e+00 -6.25703343e-01 -1.76453094e-01 16 7.15657758e-19 2.01356565e-18 1.29333279e-18 | 7.15657758e-19 2.01356565e-18 1.29333279e-18 17 -3.35063358e+00 2.48747411e+00 2.42148283e+00 | -3.35063358e+00 2.48747411e+00 2.42148283e+00 18 1.66883914e+00 1.29783848e+00 1.49797755e+00 | 1.66883914e+00 1.29783848e+00 1.49797755e+00 19 -1.07039401e+00 -1.85362576e+00 -4.36235907e-01 | -1.07039401e+00 -1.85362576e+00 -4.36235907e-01 20 -5.87976411e-01 -1.76783571e+00 7.50060718e-01 | -5.87976411e-01 -1.76783571e+00 7.50060718e-01 21 6.50675052e-01 1.22743837e+00 -1.39847615e+00 | 6.50675052e-01 1.22743837e+00 -1.39847615e+00 22 3.40358390e+00 -2.43474265e+00 -2.41336165e+00 | 3.40358390e+00 -2.43474265e+00 -2.41336165e+00 23 -7.48524062e-04 -6.56613927e-02 5.00078996e-02 | -7.48524062e-04 -6.56613927e-02 5.00078996e-02 24 5.35661108e-03 5.28297167e-02 5.60709133e-02 | 5.35661108e-03 5.28297167e-02 5.60709133e-02 25 1.81960464e+00 1.51913047e+00 -1.11868303e+00 | 1.81960464e+00 1.51913047e+00 -1.11868303e+00 26 -1.31199874e+00 -1.15819870e+00 1.73350512e+00 | -1.31199874e+00 -1.15819870e+00 1.73350512e+00 27 -5.33162707e-01 -4.28385689e-01 -6.52216662e-01 | -5.33162707e-01 -4.28385689e-01 -6.52216662e-01 28 1.21891545e-01 3.82984660e-02 6.97342172e-01 | 1.21891545e-01 3.82984660e-02 6.97342172e-01 29 -1.95889163e+00 -8.82610122e-02 4.74896113e-01 | -1.95889163e+00 -8.82610122e-02 4.74896113e-01 30 -7.77309894e-01 -6.60683923e-01 9.43207154e-01 | -7.77309894e-01 -6.60683923e-01 9.43207154e-01 31 -1.99771788e-01 -3.24048101e-01 -3.63195441e-01 | -1.99771788e-01 -3.24048101e-01 -3.63195441e-01 32 1.44824957e+00 1.02904398e+00 1.34725471e+00 | 1.44824957e+00 1.02904398e+00 1.34725471e+00 33 4.67449524e-01 -3.01991525e+00 -1.32503594e-01 | 4.67449524e-01 -3.01991525e+00 -1.32503594e-01 34 1.21358507e+00 -1.09906144e+00 -7.33595255e-01 | 1.21358507e+00 -1.09906144e+00 -7.33595255e-01 35 9.03842071e-01 -1.14047894e+00 1.19993397e-01 | 9.03842071e-01 -1.14047894e+00 1.19993397e-01 36 -1.91798711e+00 2.00215760e+00 -1.21019587e+00 | -1.91798711e+00 2.00215760e+00 -1.21019587e+00 37 2.86321560e-01 4.42243909e-01 -3.42033595e-01 | 2.86321560e-01 4.42243909e-01 -3.42033595e-01 38 6.02111897e-01 5.03086401e-01 2.54609916e-01 | 6.02111897e-01 5.03086401e-01 2.54609916e-01 39 5.37504464e-01 7.81257197e-01 -1.54503704e+00 | 5.37504464e-01 7.81257197e-01 -1.54503704e+00 40 2.73117577e-01 1.27546814e+00 1.51968956e+00 | 2.73117577e-01 1.27546814e+00 1.51968956e+00 41 -4.06007655e-02 -1.16298844e+00 -1.29383641e+00 | -4.06007655e-02 -1.16298844e+00 -1.29383641e+00 42 6.23373579e-01 1.23854827e+00 1.18574935e+00 | 6.23373579e-01 1.23854827e+00 1.18574935e+00 43 -7.93601909e-01 -1.12886258e+00 -9.50352672e-01 | -7.93601909e-01 -1.12886258e+00 -9.50352672e-01 44 4.06706105e-01 6.43777781e-01 1.12841247e+00 | 4.06706105e-01 6.43777781e-01 1.12841247e+00 45 -7.93568613e-01 -5.39715363e-01 -1.25143229e+00 | -7.93568613e-01 -5.39715363e-01 -1.25143229e+00 46 -6.20389670e-01 9.32318587e-01 -1.11813174e+00 | -6.20389670e-01 9.32318587e-01 -1.11813174e+00 47 1.25471641e+00 1.92936656e+00 -2.27417443e+00 | 1.25471641e+00 1.92936656e+00 -2.27417443e+00 48 1.39139013e+00 2.01645227e+00 6.50715291e-01 | 1.39139013e+00 2.01645227e+00 6.50715291e-01 49 -1.08992951e+00 -2.08105523e+00 1.02512288e+00 | -1.08992951e+00 -2.08105523e+00 1.02512288e+00 50 1.03961272e+00 1.80261675e-01 8.37427813e-01 | 1.03961272e+00 1.80261675e-01 8.37427813e-01 51 2.32620356e-02 -2.58567632e+00 2.93757297e+00 | 2.32620356e-02 -2.58567632e+00 2.93757297e+00 52 -1.59971453e+00 -1.00443142e+00 2.50784297e-01 | -1.59971453e+00 -1.00443142e+00 2.50784297e-01 53 1.03992194e-01 3.02388331e-01 -4.06735183e-01 | 1.03992194e-01 3.02388331e-01 -4.06735183e-01 54 5.29828151e-01 -3.65163378e-01 -8.61982009e-01 | 5.29828151e-01 -3.65163378e-01 -8.61982009e-01 55 -4.27915731e-05 -7.52337794e-05 -4.23503963e-05 | -4.27915731e-05 -7.52337794e-05 -4.23503963e-05 56 6.66008576e-01 1.12527199e+00 1.46949858e+00 | 6.66008576e-01 1.12527199e+00 1.46949858e+00 57 -7.31099144e-01 -1.90549436e+00 -1.47559832e+00 | -7.31099144e-01 -1.90549436e+00 -1.47559832e+00 58 8.09037633e-01 1.17804677e-01 -2.61808306e-01 | 8.09037633e-01 1.17804677e-01 -2.61808306e-01 59 -3.86590077e-01 -9.52903690e-01 -5.31026854e-01 | -3.86590077e-01 -9.52903690e-01 -5.31026854e-01 60 -1.53982640e+00 -2.03709359e+00 1.64055139e+00 | -1.53982640e+00 -2.03709359e+00 1.64055139e+00 61 0.00000000e+00 0.00000000e+00 0.00000000e+00 | 0.00000000e+00 0.00000000e+00 0.00000000e+00 62 -1.77965949e-01 2.26800457e+00 -3.02622324e+00 | -1.77965949e-01 2.26800457e+00 -3.02622324e+00 63 -8.62306955e-01 -3.83414230e-01 -4.30334580e-01 | -8.62306955e-01 -3.83414230e-01 -4.30334580e-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 = [3, 40, 59, 0, 45, 43, 55, 28, 30, 21, 54, 47, 37, 52, 60, 16, 15, 25, 36, 50, 29, 9, 39, 49, 34, 17, 53, 31, 7, 20, 8, 27, 44, 56, 24, 62, 18, 12, 51, 22, 1, 58, 57, 5, 32, 4, 61, 11, 63, 23, 19, 38, 13, 26, 10, 6, 33, 42, 41, 2, 14, 46, 35, 48] 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)) = -90.8671529232 V(r_1,...,r_N) = -90.8671529232 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 5.53356833e-01 6.95684530e-01 6.23187301e-01 | 5.53356833e-01 6.95684530e-01 6.23187301e-01 1 4.22772066e+00 -3.07674005e+00 -6.76218870e-01 | 4.22772066e+00 -3.07674005e+00 -6.76218870e-01 2 2.25615701e-01 -1.58653558e-01 1.46078881e+00 | 2.25615701e-01 -1.58653558e-01 1.46078881e+00 3 -4.68641510e+00 -3.04548990e+00 -1.05989304e+00 | -4.68641510e+00 -3.04548990e+00 -1.05989304e+00 4 -2.05055231e-01 1.78670414e+00 1.97178781e-01 | -2.05055231e-01 1.78670414e+00 1.97178781e-01 5 7.01577967e+00 -4.99447212e+00 -7.03489492e+00 | 7.01577967e+00 -4.99447212e+00 -7.03489492e+00 6 -4.46971975e+00 1.56803176e+00 -1.60501374e+00 | -4.46971975e+00 1.56803176e+00 -1.60501374e+00 7 2.31957824e+00 1.07703920e+00 2.86038752e+00 | 2.31957824e+00 1.07703920e+00 2.86038752e+00 8 -1.50767145e+00 1.37489178e-01 7.39622066e-02 | -1.50767145e+00 1.37489178e-01 7.39622066e-02 9 2.74169278e+00 2.13296819e-01 7.57078078e-01 | 2.74169278e+00 2.13296819e-01 7.57078078e-01 10 -4.68093864e+00 -2.77130599e+00 -3.34824282e+00 | -4.68093864e+00 -2.77130599e+00 -3.34824282e+00 11 3.18199627e+00 2.47429295e+00 4.95676539e+00 | 3.18199627e+00 2.47429295e+00 4.95676539e+00 12 -5.17317331e-01 1.37840342e+00 1.18065192e-01 | -5.17317331e-01 1.37840342e+00 1.18065192e-01 13 -1.52942695e+00 7.54134651e-01 -1.43747476e-01 | -1.52942695e+00 7.54134651e-01 -1.43747476e-01 14 -4.33335770e-01 2.45393566e-01 1.62649068e+00 | -4.33335770e-01 2.45393566e-01 1.62649068e+00 15 -3.25123997e+00 -4.80001258e+00 5.08400171e+00 | -3.25123997e+00 -4.80001258e+00 5.08400171e+00 16 -4.64114756e-02 -1.13705556e+00 3.98299667e-01 | -4.64114756e-02 -1.13705556e+00 3.98299667e-01 17 -3.06045466e+00 -5.71202094e+00 3.38825621e+00 | -3.06045466e+00 -5.71202094e+00 3.38825621e+00 18 3.86264095e+00 4.89852106e+00 -1.63543070e+00 | 3.86264095e+00 4.89852106e+00 -1.63543070e+00 19 7.48580557e-01 -7.53077244e-01 1.22280934e+00 | 7.48580557e-01 -7.53077244e-01 1.22280934e+00 20 -3.00073469e+00 -9.03864145e-01 2.39447579e+00 | -3.00073469e+00 -9.03864145e-01 2.39447579e+00 21 -2.09095617e+00 4.74119545e+00 -3.40736877e+00 | -2.09095617e+00 4.74119545e+00 -3.40736877e+00 22 -6.41214415e+00 -6.64253594e+00 -2.45414557e+00 | -6.41214415e+00 -6.64253594e+00 -2.45414557e+00 23 8.15558550e+00 5.13797554e+00 2.22268725e+00 | 8.15558550e+00 5.13797554e+00 2.22268725e+00 24 5.70211969e+00 2.47023180e+00 -2.13252843e+00 | 5.70211969e+00 2.47023180e+00 -2.13252843e+00 25 2.10961545e-01 -2.24710827e-01 -1.06572817e-01 | 2.10961545e-01 -2.24710827e-01 -1.06572817e-01 26 -3.86529387e+00 -1.92556314e+00 -3.68744237e+00 | -3.86529387e+00 -1.92556314e+00 -3.68744237e+00 27 3.24908197e+00 1.52478473e+00 4.36810731e+00 | 3.24908197e+00 1.52478473e+00 4.36810731e+00 28 2.78305599e+00 4.15550702e+00 -5.70611362e+00 | 2.78305599e+00 4.15550702e+00 -5.70611362e+00 29 -1.99298989e+00 6.99384788e-02 -3.64178076e-01 | -1.99298989e+00 6.99384788e-02 -3.64178076e-01 30 -3.48046242e+00 -3.72331138e+00 -4.80017648e+00 | -3.48046242e+00 -3.72331138e+00 -4.80017648e+00 31 2.48456899e+00 3.68002305e+00 2.50492895e+00 | 2.48456899e+00 3.68002305e+00 2.50492895e+00 32 -3.09463909e-01 -2.04337924e+00 -2.25272055e+00 | -3.09463909e-01 -2.04337924e+00 -2.25272055e+00 33 2.19656836e+00 3.26878333e+00 1.37896302e+00 | 2.19656836e+00 3.26878333e+00 1.37896302e+00 34 -8.13286265e+00 4.10136195e+00 5.17104727e+00 | -8.13286265e+00 4.10136195e+00 5.17104727e+00 35 3.01937777e-02 1.57963934e+00 1.32043046e+00 | 3.01937777e-02 1.57963934e+00 1.32043046e+00 36 -6.18157872e+00 -3.95446503e+00 -7.82790518e+00 | -6.18157872e+00 -3.95446503e+00 -7.82790518e+00 37 -2.15364719e+00 -2.18773789e+00 9.46431576e+00 | -2.15364719e+00 -2.18773789e+00 9.46431576e+00 38 6.39311950e-01 1.57369224e-01 -7.13870320e-01 | 6.39311950e-01 1.57369224e-01 -7.13870320e-01 39 1.34404233e+00 7.44563644e-01 -1.20597891e+00 | 1.34404233e+00 7.44563644e-01 -1.20597891e+00 40 -7.80620164e-01 -6.07119119e-01 -2.62731508e+00 | -7.80620164e-01 -6.07119119e-01 -2.62731508e+00 41 -2.48702439e+00 -5.83125458e+00 3.99768964e+00 | -2.48702439e+00 -5.83125458e+00 3.99768964e+00 42 -1.56660506e+00 4.35777156e+00 -2.72749454e+00 | -1.56660506e+00 4.35777156e+00 -2.72749454e+00 43 6.87667853e+00 -1.04412922e+00 4.97589345e-01 | 6.87667853e+00 -1.04412922e+00 4.97589345e-01 44 -4.86271643e+00 -4.16784207e+00 -3.61141844e+00 | -4.86271643e+00 -4.16784207e+00 -3.61141844e+00 45 3.66830451e+00 5.72425873e+00 2.53031904e+00 | 3.66830451e+00 5.72425873e+00 2.53031904e+00 46 5.62950555e+00 5.74014366e+00 -4.41980474e+00 | 5.62950555e+00 5.74014366e+00 -4.41980474e+00 47 2.51065477e+00 1.19350595e+00 -1.63920306e-01 | 2.51065477e+00 1.19350595e+00 -1.63920306e-01 48 -3.06328305e+00 -9.94714685e-01 -2.00325569e+00 | -3.06328305e+00 -9.94714685e-01 -2.00325569e+00 49 3.31201877e+00 7.15100432e-01 1.38187431e+00 | 3.31201877e+00 7.15100432e-01 1.38187431e+00 50 -2.35307021e+00 -2.84421764e+00 -8.60192737e-01 | -2.35307021e+00 -2.84421764e+00 -8.60192737e-01 51 1.64357131e+00 3.45242560e+00 4.06645826e+00 | 1.64357131e+00 3.45242560e+00 4.06645826e+00 52 -8.30764900e-01 -2.74458670e+00 -2.65270103e+00 | -8.30764900e-01 -2.74458670e+00 -2.65270103e+00 53 1.03219035e+00 3.27417505e+00 1.94566390e+00 | 1.03219035e+00 3.27417505e+00 1.94566390e+00 54 1.76751541e+00 -5.37669975e-01 -3.63522652e-01 | 1.76751541e+00 -5.37669975e-01 -3.63522652e-01 55 5.17425978e-01 -1.19133253e+00 -1.15067204e+00 | 5.17425978e-01 -1.19133253e+00 -1.15067204e+00 56 3.30240036e+00 -4.32084974e+00 3.15806221e+00 | 3.30240036e+00 -4.32084974e+00 3.15806221e+00 57 -6.03961810e+00 -8.11905248e+00 2.53260277e+00 | -6.03961810e+00 -8.11905248e+00 2.53260277e+00 58 2.61435471e+00 5.81362747e+00 -1.89315360e+00 | 2.61435471e+00 5.81362747e+00 -1.89315360e+00 59 3.14663838e+00 5.60294035e-01 1.75723769e+00 | 3.14663838e+00 5.60294035e-01 1.75723769e+00 60 -4.04811446e+00 3.16290260e+00 4.83280635e-01 | -4.04811446e+00 3.16290260e+00 4.83280635e-01 61 5.65741397e-01 1.07230110e+00 3.67158729e-01 | 5.65741397e-01 1.07230110e+00 3.67158729e-01 62 -7.55462861e+00 -4.81927233e+00 -3.49916765e+00 | -7.55462861e+00 -4.81927233e+00 -3.49916765e+00 63 7.33511357e+00 3.34956556e+00 1.82489794e+00 | 7.33511357e+00 3.34956556e+00 1.82489794e+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 = [62, 30, 11, 38, 6, 9, 4, 56, 41, 5, 26, 2, 14, 59, 12, 23, 29, 27, 40, 32, 52, 37, 63, 15, 49, 44, 10, 17, 61, 16, 1, 33, 19, 31, 60, 45, 51, 21, 3, 47, 18, 8, 53, 48, 25, 35, 50, 39, 43, 24, 46, 36, 20, 42, 54, 55, 7, 58, 57, 13, 34, 28, 0, 22] 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)) = -79.5410243472 V(r_1,...,r_N) = -79.5410243472 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 -1.65761086e+01 -8.65386638e+00 -4.46288552e+00 | -1.65761086e+01 -8.65386638e+00 -4.46288552e+00 1 7.00739290e+00 -8.47496522e+00 9.80296177e+00 | 7.00739290e+00 -8.47496522e+00 9.80296177e+00 2 8.69244509e+00 1.93360438e+01 -5.32732755e+00 | 8.69244509e+00 1.93360438e+01 -5.32732755e+00 3 -3.60187435e-02 -1.03070539e-01 1.24095802e-01 | -3.60187435e-02 -1.03070539e-01 1.24095802e-01 4 6.98385601e-01 3.93343496e-02 1.45407479e+00 | 6.98385601e-01 3.93343496e-02 1.45407479e+00 5 1.68846606e-01 -2.17629051e-02 -1.73518751e-01 | 1.68846606e-01 -2.17629051e-02 -1.73518751e-01 6 1.57220781e+00 2.58789940e-01 -4.69480104e-01 | 1.57220781e+00 2.58789940e-01 -4.69480104e-01 7 7.60874507e+00 -1.38629824e+01 -7.83802634e+00 | 7.60874507e+00 -1.38629824e+01 -7.83802634e+00 8 -3.91550774e-01 4.20710859e-01 5.68354693e-01 | -3.91550774e-01 4.20710859e-01 5.68354693e-01 9 -2.50829263e+00 4.09158049e+00 -5.56698962e+00 | -2.50829263e+00 4.09158049e+00 -5.56698962e+00 10 2.54176713e-02 3.74373274e-01 9.48457864e-01 | 2.54176713e-02 3.74373274e-01 9.48457864e-01 11 -1.36650522e+00 5.77379892e-01 5.55421172e-01 | -1.36650522e+00 5.77379892e-01 5.55421172e-01 12 1.60498586e+00 -3.39632265e+00 6.07949669e+00 | 1.60498586e+00 -3.39632265e+00 6.07949669e+00 13 -4.41449665e-01 2.37902038e-01 1.87389120e-02 | -4.41449665e-01 2.37902038e-01 1.87389120e-02 14 -5.65095975e-01 6.08407833e-01 -8.33030041e-02 | -5.65095975e-01 6.08407833e-01 -8.33030041e-02 15 -2.61065812e+00 6.39738226e+00 -6.20667639e+00 | -2.61065812e+00 6.39738226e+00 -6.20667639e+00 16 5.06296404e-02 -1.94361547e+00 4.35283115e-01 | 5.06296404e-02 -1.94361547e+00 4.35283115e-01 17 -1.07470762e+01 9.55871015e+00 -9.76532209e+00 | -1.07470762e+01 9.55871015e+00 -9.76532209e+00 18 3.97523164e-01 6.89697288e-01 -6.52777384e-01 | 3.97523164e-01 6.89697288e-01 -6.52777384e-01 19 2.32075946e-01 -5.81167643e-01 8.38616131e-01 | 2.32075946e-01 -5.81167643e-01 8.38616131e-01 20 1.20704461e+01 -9.91561329e+00 1.15606574e+01 | 1.20704461e+01 -9.91561329e+00 1.15606574e+01 21 -3.33963766e-01 -1.54882471e-01 -6.34731781e-02 | -3.33963766e-01 -1.54882471e-01 -6.34731781e-02 22 -9.36182721e-01 -5.42860899e-01 -3.95004002e-01 | -9.36182721e-01 -5.42860899e-01 -3.95004002e-01 23 7.12305461e-02 2.89081539e+00 -1.55933265e+00 | 7.12305461e-02 2.89081539e+00 -1.55933265e+00 24 -4.24377808e+00 -3.31233729e+00 -3.88280509e+00 | -4.24377808e+00 -3.31233729e+00 -3.88280509e+00 25 1.12802374e+01 -6.19202691e+00 -7.18674946e+00 | 1.12802374e+01 -6.19202691e+00 -7.18674946e+00 26 3.78365337e-01 3.62674695e-01 2.28886455e-01 | 3.78365337e-01 3.62674695e-01 2.28886455e-01 27 -1.05958838e+00 -9.55420858e-01 2.37890588e-01 | -1.05958838e+00 -9.55420858e-01 2.37890588e-01 28 4.36709979e-02 -4.46309000e-02 -1.27002890e+00 | 4.36709979e-02 -4.46309000e-02 -1.27002890e+00 29 1.58177410e-02 -1.67311512e-01 -5.18734666e-01 | 1.58177410e-02 -1.67311512e-01 -5.18734666e-01 30 -6.63663945e+00 8.84326175e+00 1.33425801e+01 | -6.63663945e+00 8.84326175e+00 1.33425801e+01 31 -3.51209792e-01 -1.03955634e+00 5.13969562e-01 | -3.51209792e-01 -1.03955634e+00 5.13969562e-01 32 -1.36250760e+01 -1.38087880e+01 -9.56764005e+00 | -1.36250760e+01 -1.38087880e+01 -9.56764005e+00 33 1.37841193e+01 1.51824962e+01 8.91575115e+00 | 1.37841193e+01 1.51824962e+01 8.91575115e+00 34 -2.53879095e-01 2.01044395e-01 2.43196774e-01 | -2.53879095e-01 2.01044395e-01 2.43196774e-01 35 3.61164436e+00 -4.84154089e+00 -6.89923566e+00 | 3.61164436e+00 -4.84154089e+00 -6.89923566e+00 36 5.98018649e-01 1.89171855e-01 3.95713443e-01 | 5.98018649e-01 1.89171855e-01 3.95713443e-01 37 -1.78186081e-01 6.27742275e-02 -5.66483166e-01 | -1.78186081e-01 6.27742275e-02 -5.66483166e-01 38 2.84220836e-01 -2.55784239e-01 -2.23278687e-01 | 2.84220836e-01 -2.55784239e-01 -2.23278687e-01 39 -4.13346043e+00 -1.75314168e+00 1.74847493e+00 | -4.13346043e+00 -1.75314168e+00 1.74847493e+00 40 6.12022794e-01 3.36412198e-01 -7.02847565e-01 | 6.12022794e-01 3.36412198e-01 -7.02847565e-01 41 4.69244046e-01 -1.09310173e+00 -7.52351230e-01 | 4.69244046e-01 -1.09310173e+00 -7.52351230e-01 42 4.65326421e+00 -8.81336815e+00 5.75682021e+00 | 4.65326421e+00 -8.81336815e+00 5.75682021e+00 43 -1.21934018e+00 3.20543723e-02 2.63825629e-01 | -1.21934018e+00 3.20543723e-02 2.63825629e-01 44 -3.07620136e-02 1.00961106e+00 -1.28184372e-02 | -3.07620136e-02 1.00961106e+00 -1.28184372e-02 45 -7.98814509e-01 3.38391736e-01 -8.47028241e-01 | -7.98814509e-01 3.38391736e-01 -8.47028241e-01 46 -2.05639432e+00 -3.60447847e-01 -5.92913226e-01 | -2.05639432e+00 -3.60447847e-01 -5.92913226e-01 47 1.59765231e+00 1.88892115e+00 -1.07164121e-01 | 1.59765231e+00 1.88892115e+00 -1.07164121e-01 48 -1.62634029e+01 7.93689787e+00 -9.76917704e+00 | -1.62634029e+01 7.93689787e+00 -9.76917704e+00 49 7.34333269e+00 3.65867522e+00 1.77576792e+01 | 7.34333269e+00 3.65867522e+00 1.77576792e+01 50 4.23817198e+00 -1.04028869e+00 5.76064108e-01 | 4.23817198e+00 -1.04028869e+00 5.76064108e-01 51 -1.05080480e+00 2.94461291e-01 -1.95772844e+00 | -1.05080480e+00 2.94461291e-01 -1.95772844e+00 52 -2.01930320e+00 3.09053853e+00 2.56028561e+00 | -2.01930320e+00 3.09053853e+00 2.56028561e+00 53 5.10136478e-01 -1.17387249e+00 6.23913133e+00 | 5.10136478e-01 -1.17387249e+00 6.23913133e+00 54 -5.97447775e-02 4.27429006e-02 3.70249408e-01 | -5.97447775e-02 4.27429006e-02 3.70249408e-01 55 3.52468755e-01 -4.76709731e-01 -4.09745937e-01 | 3.52468755e-01 -4.76709731e-01 -4.09745937e-01 56 -3.56676975e+00 1.50793512e+00 -1.44576290e-01 | -3.56676975e+00 1.50793512e+00 -1.44576290e-01 57 8.80709706e-01 -1.21491632e+00 2.34249113e-01 | 8.80709706e-01 -1.21491632e+00 2.34249113e-01 58 -8.10423587e-02 1.06750989e+00 1.88191368e-01 | -8.10423587e-02 1.06750989e+00 1.88191368e-01 59 -5.13177373e-01 -7.81444606e-01 -4.86869216e-01 | -5.13177373e-01 -7.81444606e-01 -4.86869216e-01 60 3.18349882e-01 -8.27275635e-03 4.98069098e-01 | 3.18349882e-01 -8.27275635e-03 4.98069098e-01 61 -5.48773016e-01 -5.06397608e-01 -5.35093605e-01 | -5.48773016e-01 -5.06397608e-01 -5.35093605e-01 62 3.85634900e+00 3.73554966e+00 -3.68036230e+00 | 3.85634900e+00 3.73554966e+00 -3.68036230e+00 63 1.74920395e-01 2.28216654e-01 2.20561429e-01 | 1.74920395e-01 2.28216654e-01 2.20561429e-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.