!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Angelo_Moody_NiAlH__MO_418978237058_004 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 = [50, 42, 51, 38, 7, 13, 20, 4, 18, 40, 34, 33, 56, 5, 39, 19, 48, 23, 8, 15, 6, 22, 21, 17, 62, 47, 41, 29, 61, 27, 32, 36, 30, 11, 10, 44, 31, 60, 3, 14, 9, 26, 1, 46, 35, 55, 43, 25, 16, 57, 0, 2, 52, 58, 59, 45, 12, 49, 53, 54, 37, 28, 24, 63] 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)) = -76.8427777467 V(r_1,...,r_N) = -76.8427777467 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 -1.64662132e+01 -8.63611406e+00 -4.54324521e+00 | -1.64662132e+01 -8.63611406e+00 -4.54324521e+00 1 6.15568081e+00 -9.54413959e+00 9.62567724e+00 | 6.15568081e+00 -9.54413959e+00 9.62567724e+00 2 9.17253460e+00 2.01956566e+01 -5.22442276e+00 | 9.17253460e+00 2.01956566e+01 -5.22442276e+00 3 1.34788277e+00 -4.68674362e-01 7.71192471e-01 | 1.34788277e+00 -4.68674362e-01 7.71192471e-01 4 1.73733466e+00 1.92210440e+00 3.28329808e+00 | 1.73733466e+00 1.92210440e+00 3.28329808e+00 5 -8.77803538e-01 -9.63920494e-01 -1.42722089e+00 | -8.77803538e-01 -9.63920494e-01 -1.42722089e+00 6 1.30424541e+00 2.51637531e-01 -2.70405181e-01 | 1.30424541e+00 2.51637531e-01 -2.70405181e-01 7 8.42656009e+00 -1.43676398e+01 -8.00001358e+00 | 8.42656009e+00 -1.43676398e+01 -8.00001358e+00 8 1.59474384e-01 1.18117107e-01 2.65430754e-01 | 1.59474384e-01 1.18117107e-01 2.65430754e-01 9 -2.65275273e+00 3.87018135e+00 -4.93956436e+00 | -2.65275273e+00 3.87018135e+00 -4.93956436e+00 10 -6.23760573e-03 1.00081774e-01 3.54717852e-01 | -6.23760573e-03 1.00081774e-01 3.54717852e-01 11 -1.80997421e+00 1.73140154e+00 1.24919164e+00 | -1.80997421e+00 1.73140154e+00 1.24919164e+00 12 2.21546024e+00 -2.57109006e+00 5.33666687e+00 | 2.21546024e+00 -2.57109006e+00 5.33666687e+00 13 -5.06132511e-02 -2.27848577e-01 -2.59587064e-01 | -5.06132511e-02 -2.27848577e-01 -2.59587064e-01 14 -2.15574046e+00 9.47186753e-01 -4.26420569e-01 | -2.15574046e+00 9.47186753e-01 -4.26420569e-01 15 -3.26706971e+00 7.41803384e+00 -6.55858634e+00 | -3.26706971e+00 7.41803384e+00 -6.55858634e+00 16 8.38974362e-01 -1.01508298e+00 8.48978001e-01 | 8.38974362e-01 -1.01508298e+00 8.48978001e-01 17 -1.23960704e+01 8.24087877e+00 -9.55024002e+00 | -1.23960704e+01 8.24087877e+00 -9.55024002e+00 18 1.68857259e+00 1.44355936e+00 -1.36975648e+00 | 1.68857259e+00 1.44355936e+00 -1.36975648e+00 19 1.61763630e-02 -1.21395283e+00 8.18860691e-01 | 1.61763630e-02 -1.21395283e+00 8.18860691e-01 20 1.24880401e+01 -9.97395066e+00 1.17908187e+01 | 1.24880401e+01 -9.97395066e+00 1.17908187e+01 21 1.02398274e+00 -1.01167362e+00 -6.58270175e-01 | 1.02398274e+00 -1.01167362e+00 -6.58270175e-01 22 2.19936014e-01 4.70177982e-01 -5.91749940e-02 | 2.19936014e-01 4.70177982e-01 -5.91749940e-02 23 3.66579693e-01 1.45359840e-01 -9.30125961e-01 | 3.66579693e-01 1.45359840e-01 -9.30125961e-01 24 -4.46645285e+00 -3.38791809e+00 -3.65506357e+00 | -4.46645285e+00 -3.38791809e+00 -3.65506357e+00 25 1.15960153e+01 -6.26455872e+00 -7.45449890e+00 | 1.15960153e+01 -6.26455872e+00 -7.45449890e+00 26 8.03609294e-01 1.64069099e-01 1.06719040e+00 | 8.03609294e-01 1.64069099e-01 1.06719040e+00 27 -1.85472865e+00 -1.03299756e+00 -4.49912223e-01 | -1.85472865e+00 -1.03299756e+00 -4.49912223e-01 28 1.26335894e+00 -6.52789716e-01 -8.23817003e-01 | 1.26335894e+00 -6.52789716e-01 -8.23817003e-01 29 -1.52793511e+00 -9.47745663e-01 -2.54497516e-01 | -1.52793511e+00 -9.47745663e-01 -2.54497516e-01 30 -8.19037897e+00 5.53638814e+00 8.97196191e+00 | -8.19037897e+00 5.53638814e+00 8.97196191e+00 31 -6.31311954e-01 3.73274969e+00 3.27826084e+00 | -6.31311954e-01 3.73274969e+00 3.27826084e+00 32 -1.44363596e+01 -1.44433055e+01 -1.01601642e+01 | -1.44363596e+01 -1.44433055e+01 -1.01601642e+01 33 1.10592198e+01 1.82295401e+01 7.79753678e+00 | 1.10592198e+01 1.82295401e+01 7.79753678e+00 34 -5.91624114e-01 2.70674985e-01 -2.77737682e-01 | -5.91624114e-01 2.70674985e-01 -2.77737682e-01 35 3.28451899e+00 -4.49858717e+00 -6.63397640e+00 | 3.28451899e+00 -4.49858717e+00 -6.63397640e+00 36 4.04883716e+00 -2.58551927e+00 1.46147533e+00 | 4.04883716e+00 -2.58551927e+00 1.46147533e+00 37 -1.67604282e-01 -1.46620381e-02 -1.04247856e-01 | -1.67604282e-01 -1.46620381e-02 -1.04247856e-01 38 6.34219447e-01 2.84229091e-01 6.26574383e-01 | 6.34219447e-01 2.84229091e-01 6.26574383e-01 39 -1.07171188e+00 -9.69166787e-01 -8.59971187e-01 | -1.07171188e+00 -9.69166787e-01 -8.59971187e-01 40 1.52937580e-01 -2.13406285e-01 -1.43489390e-01 | 1.52937580e-01 -2.13406285e-01 -1.43489390e-01 41 5.27115149e-01 -2.07692325e+00 -1.16235804e+00 | 5.27115149e-01 -2.07692325e+00 -1.16235804e+00 42 4.36709276e+00 -8.25272266e+00 5.58650852e+00 | 4.36709276e+00 -8.25272266e+00 5.58650852e+00 43 -1.30901744e+00 3.11525425e-02 3.29962232e-01 | -1.30901744e+00 3.11525425e-02 3.29962232e-01 44 -1.54710523e-01 1.28296614e+00 -8.60447525e-03 | -1.54710523e-01 1.28296614e+00 -8.60447525e-03 45 -8.62263113e-01 4.41512240e-01 -1.08864480e+00 | -8.62263113e-01 4.41512240e-01 -1.08864480e+00 46 -2.74891858e+00 -1.64870185e+00 -3.32919040e+00 | -2.74891858e+00 -1.64870185e+00 -3.32919040e+00 47 2.84601525e+00 4.18380382e+00 2.95824859e+00 | 2.84601525e+00 4.18380382e+00 2.95824859e+00 48 -1.65916367e+01 8.12478334e+00 -9.74281595e+00 | -1.65916367e+01 8.12478334e+00 -9.74281595e+00 49 5.91239861e+00 1.75251908e+00 1.87410444e+01 | 5.91239861e+00 1.75251908e+00 1.87410444e+01 50 4.20375447e+00 2.52498498e+00 -1.24954646e+00 | 4.20375447e+00 2.52498498e+00 -1.24954646e+00 51 -9.22832792e+00 5.74287755e+00 -7.74399612e+00 | -9.22832792e+00 5.74287755e+00 -7.74399612e+00 52 -7.02140935e+00 2.36619256e-01 3.67252007e+00 | -7.02140935e+00 2.36619256e-01 3.67252007e+00 53 5.45240559e+00 4.24609753e+00 2.69105325e+00 | 5.45240559e+00 4.24609753e+00 2.69105325e+00 54 -9.06965517e-02 1.07162806e+00 9.18878030e-01 | -9.06965517e-02 1.07162806e+00 9.18878030e-01 55 2.98845717e-01 -1.24402661e+00 -6.75545577e-01 | 2.98845717e-01 -1.24402661e+00 -6.75545577e-01 56 -2.79007106e+00 1.87310152e+00 -2.32419387e-02 | -2.79007106e+00 1.87310152e+00 -2.32419387e-02 57 -9.85463593e-01 -2.07350500e+00 1.11506604e+00 | -9.85463593e-01 -2.07350500e+00 1.11506604e+00 58 1.44328313e+00 5.29938285e-01 -4.38502019e-01 | 1.44328313e+00 5.29938285e-01 -4.38502019e-01 59 2.01345926e-01 1.04770286e-01 -4.24595854e-02 | 2.01345926e-01 1.04770286e-01 -4.24595854e-02 60 4.41430829e-01 -7.43264956e-01 6.09269190e-01 | 4.41430829e-01 -7.43264956e-01 6.09269190e-01 61 1.08875575e-02 -3.93598488e-01 -1.54702903e-01 | 1.08875575e-02 -3.93598488e-01 -1.54702903e-01 62 8.56161815e+00 -5.99803003e+00 6.29224194e+00 | 8.56161815e+00 -5.99803003e+00 6.29224194e+00 63 1.32752836e-01 2.16734056e-01 2.31393662e-01 | 1.32752836e-01 2.16734056e-01 2.31393662e-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.