!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-permutation-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and forces of each configuration are compared with one where each atom is randomly swapped with another atom of the same species. The energy and forces must remain unchanged. The verification check will pass if these conditions are satisfied for all configurations that the model is able to compute. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_001 Supported species : H Ni V random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [52, 5, 63, 59, 33, 1, 40, 24, 30, 36, 60, 18, 27, 39, 46, 20, 57, 54, 11, 32, 15, 61, 62, 56, 7, 47, 45, 12, 50, 58, 8, 48, 19, 4, 55, 37, 9, 35, 44, 13, 6, 42, 41, 49, 38, 26, 14, 25, 31, 43, 28, 53, 0, 51, 17, 34, 23, 16, 29, 3, 10, 21, 22, 2] 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)) = -15.402160737519845 V(r_1,...,r_N) = -15.402160737519859 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 1.54431907e-01 1.10095933e-01 1.30983329e-01 | 1.54431907e-01 1.10095933e-01 1.30983329e-01 1 3.92873087e-01 1.18643609e+00 -8.82180241e-01 | 3.92873087e-01 1.18643609e+00 -8.82180241e-01 2 9.73290935e-03 -5.02104923e-01 1.38224223e+00 | 9.73290935e-03 -5.02104923e-01 1.38224223e+00 3 -5.89594442e-01 -8.28181572e-01 -7.16456344e-01 | -5.89594442e-01 -8.28181572e-01 -7.16456344e-01 4 9.28840764e-02 2.92461994e-02 1.10743756e-01 | 9.28840764e-02 2.92461994e-02 1.10743756e-01 5 3.15283333e+00 -1.69437106e+00 4.76081563e+00 | 3.15283333e+00 -1.69437106e+00 4.76081563e+00 6 2.37763388e-02 1.95164504e-02 2.20422076e-02 | 2.37763388e-02 1.95164504e-02 2.20422076e-02 7 1.20958082e+00 -3.28777252e+00 1.95583449e+00 | 1.20958082e+00 -3.28777252e+00 1.95583449e+00 8 6.12440556e-02 7.58088578e-02 2.87824525e-01 | 6.12440556e-02 7.58088578e-02 2.87824525e-01 9 -8.08552096e-02 3.64660625e-02 -2.19959779e-01 | -8.08552096e-02 3.64660625e-02 -2.19959779e-01 10 5.16966609e-01 5.26436940e-01 4.64402840e-01 | 5.16966609e-01 5.26436940e-01 4.64402840e-01 11 -4.99776321e-01 -5.42630867e-01 -4.83435364e-01 | -4.99776321e-01 -5.42630867e-01 -4.83435364e-01 12 8.92899290e-01 9.12260821e-01 6.33563032e-01 | 8.92899290e-01 9.12260821e-01 6.33563032e-01 13 -9.72741056e-01 -8.88931093e-01 -7.41940318e-01 | -9.72741056e-01 -8.88931093e-01 -7.41940318e-01 14 4.15235160e-01 1.31242116e-01 7.80426167e-01 | 4.15235160e-01 1.31242116e-01 7.80426167e-01 15 -2.58603448e-01 -3.00070364e-01 -8.05164875e-01 | -2.58603448e-01 -3.00070364e-01 -8.05164875e-01 16 8.21542813e-02 4.09475818e-02 6.46147876e-02 | 8.21542813e-02 4.09475818e-02 6.46147876e-02 17 2.12930873e-02 2.25865661e-01 -2.86488769e-01 | 2.12930873e-02 2.25865661e-01 -2.86488769e-01 18 -9.50150913e-02 -2.48262936e-01 2.30415230e-01 | -9.50150913e-02 -2.48262936e-01 2.30415230e-01 19 2.39737454e+00 -1.47615470e+00 1.62871374e+00 | 2.39737454e+00 -1.47615470e+00 1.62871374e+00 20 1.16308959e+00 8.74374047e-01 5.56593221e-01 | 1.16308959e+00 8.74374047e-01 5.56593221e-01 21 -1.06487638e+00 -8.66819188e-01 -5.74038406e-01 | -1.06487638e+00 -8.66819188e-01 -5.74038406e-01 22 3.80091143e-01 5.18608133e-01 9.26614500e-01 | 3.80091143e-01 5.18608133e-01 9.26614500e-01 23 -3.94742002e-01 -5.04706291e-01 -9.34543037e-01 | -3.94742002e-01 -5.04706291e-01 -9.34543037e-01 24 1.26885245e-01 1.03751722e-01 1.31954027e-01 | 1.26885245e-01 1.03751722e-01 1.31954027e-01 25 6.81852283e-01 -8.27888641e-01 4.67289241e-01 | 6.81852283e-01 -8.27888641e-01 4.67289241e-01 26 8.07283120e-02 -4.01401832e-02 1.50344884e-01 | 8.07283120e-02 -4.01401832e-02 1.50344884e-01 27 -1.08052529e-01 -4.40979521e-02 -7.03344887e-02 | -1.08052529e-01 -4.40979521e-02 -7.03344887e-02 28 -4.14298208e-01 1.25417595e+00 -3.49455294e-01 | -4.14298208e-01 1.25417595e+00 -3.49455294e-01 29 -3.21467260e-01 -4.62194520e-01 -3.44674221e-01 | -3.21467260e-01 -4.62194520e-01 -3.44674221e-01 30 -2.49080640e+00 1.53775566e+00 -1.74916657e+00 | -2.49080640e+00 1.53775566e+00 -1.74916657e+00 31 1.35158629e+00 -4.58018063e-01 8.43310196e-01 | 1.35158629e+00 -4.58018063e-01 8.43310196e-01 32 1.31666414e-02 7.64998831e-03 4.94252786e-03 | 1.31666414e-02 7.64998831e-03 4.94252786e-03 33 7.18373696e-01 -1.26574415e+00 1.85402636e+00 | 7.18373696e-01 -1.26574415e+00 1.85402636e+00 34 -1.38380004e+00 3.35909954e+00 -1.98065383e+00 | -1.38380004e+00 3.35909954e+00 -1.98065383e+00 35 4.72556338e-01 5.75025779e-01 -4.27832975e-01 | 4.72556338e-01 5.75025779e-01 -4.27832975e-01 36 -7.91526996e-01 1.14339088e+00 -1.83133440e+00 | -7.91526996e-01 1.14339088e+00 -1.83133440e+00 37 5.49772714e-01 6.49531597e-01 -3.87947661e-01 | 5.49772714e-01 6.49531597e-01 -3.87947661e-01 38 9.59284886e-01 5.60375728e-01 6.75277671e-01 | 9.59284886e-01 5.60375728e-01 6.75277671e-01 39 -1.20632774e-01 1.89956571e-01 -1.14073292e+00 | -1.20632774e-01 1.89956571e-01 -1.14073292e+00 40 -3.26060412e+00 1.59480500e+00 -4.86368138e+00 | -3.26060412e+00 1.59480500e+00 -4.86368138e+00 41 1.29407186e+00 -2.13832474e+00 1.13444050e+00 | 1.29407186e+00 -2.13832474e+00 1.13444050e+00 42 1.09336466e+00 1.79136851e+00 7.98872305e-01 | 1.09336466e+00 1.79136851e+00 7.98872305e-01 43 -1.04900088e+00 -1.69950252e+00 -7.98794681e-01 | -1.04900088e+00 -1.69950252e+00 -7.98794681e-01 44 -1.24793693e+00 2.09484117e+00 -1.03843149e+00 | -1.24793693e+00 2.09484117e+00 -1.03843149e+00 45 -2.61018536e-02 -3.00644939e-02 -3.85809271e-02 | -2.61018536e-02 -3.00644939e-02 -3.85809271e-02 46 -4.63449395e-01 -2.58798138e-01 6.19600912e-01 | -4.63449395e-01 -2.58798138e-01 6.19600912e-01 47 -1.57979398e-01 -2.09100659e-01 -1.63835634e-01 | -1.57979398e-01 -2.09100659e-01 -1.63835634e-01 48 2.82036067e-01 2.84874785e-01 2.69028361e-01 | 2.82036067e-01 2.84874785e-01 2.69028361e-01 49 -2.79136753e-01 -2.91740446e-01 -2.78788953e-01 | -2.79136753e-01 -2.91740446e-01 -2.78788953e-01 50 6.62107575e-01 8.74034374e-01 8.94781267e-01 | 6.62107575e-01 8.74034374e-01 8.94781267e-01 51 -7.08587073e-01 -8.39146500e-01 -8.97930220e-01 | -7.08587073e-01 -8.39146500e-01 -8.97930220e-01 52 -8.38802978e-01 -7.37453073e-01 4.92212238e-01 | -8.38802978e-01 -7.37453073e-01 4.92212238e-01 53 7.76384355e-02 -1.52869117e-01 -1.54012962e-03 | 7.76384355e-02 -1.52869117e-01 -1.54012962e-03 54 1.35808515e-01 3.94840869e-02 6.39909487e-02 | 1.35808515e-01 3.94840869e-02 6.39909487e-02 55 -1.34894543e-01 -4.27950739e-02 -6.74688272e-02 | -1.34894543e-01 -4.27950739e-02 -6.74688272e-02 56 -4.80263455e-01 -5.94857688e-01 4.56733000e-01 | -4.80263455e-01 -5.94857688e-01 4.56733000e-01 57 -1.07072099e+00 1.90865069e+00 2.20751346e+00 | -1.07072099e+00 1.90865069e+00 2.20751346e+00 58 -1.27425790e+00 5.27820303e-01 -7.77712254e-01 | -1.27425790e+00 5.27820303e-01 -7.77712254e-01 59 -1.61744704e-02 -3.75372255e-03 8.61467752e-03 | -1.61744704e-02 -3.75372255e-03 8.61467752e-03 60 8.52226162e-02 6.00926486e-02 7.73427331e-02 | 8.52226162e-02 6.00926486e-02 7.73427331e-02 61 -7.47160569e-02 -7.54297766e-02 -8.36038147e-02 | -7.47160569e-02 -7.54297766e-02 -8.36038147e-02 62 1.10646657e+00 -1.92876767e+00 -2.13784436e+00 | 1.10646657e+00 -1.92876767e+00 -2.13784436e+00 63 1.20320127e-02 -3.29722725e-03 -1.15528079e-02 | 1.20320127e-02 -3.29722725e-03 -1.15528079e-02 ------------------------------------------------------------------------------------------------------------------------- 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 = [55, 8, 33, 63, 20, 12, 11, 24, 1, 18, 37, 6, 5, 29, 27, 22, 46, 51, 9, 41, 4, 39, 15, 49, 7, 48, 42, 14, 32, 13, 34, 52, 28, 2, 30, 58, 61, 10, 59, 21, 53, 19, 26, 56, 60, 50, 16, 62, 25, 23, 45, 17, 31, 40, 57, 0, 43, 54, 35, 38, 44, 36, 47, 3] 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)) = 20.161594947817836 V(r_1,...,r_N) = 20.161594947817857 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -2.36199175e+01 -3.32007955e+01 -2.50705659e+01 | -2.36199175e+01 -3.32007955e+01 -2.50705659e+01 1 2.35513541e+01 3.31797465e+01 2.49473671e+01 | 2.35513541e+01 3.31797465e+01 2.49473671e+01 2 -1.48249961e+00 -4.26920899e+00 -2.95801221e+00 | -1.48249961e+00 -4.26920899e+00 -2.95801221e+00 3 5.31329001e+01 5.28413289e+00 -2.62966069e+01 | 5.31329001e+01 5.28413289e+00 -2.62966069e+01 4 -2.75906571e+01 -3.83090441e+01 -1.14390587e+01 | -2.75906571e+01 -3.83090441e+01 -1.14390587e+01 5 2.68578204e+01 3.87667765e+01 1.06108844e+01 | 2.68578204e+01 3.87667765e+01 1.06108844e+01 6 -3.28308434e+00 -8.87781674e-01 -3.63093445e+00 | -3.28308434e+00 -8.87781674e-01 -3.63093445e+00 7 -2.52480832e-01 2.96916463e+01 -2.10466971e+01 | -2.52480832e-01 2.96916463e+01 -2.10466971e+01 8 -2.43724122e-01 -1.80541910e-01 -5.75893830e-01 | -2.43724122e-01 -1.80541910e-01 -5.75893830e-01 9 -1.14355404e+01 6.09414963e+00 -1.15763206e+01 | -1.14355404e+01 6.09414963e+00 -1.15763206e+01 10 -1.08029031e+00 -4.63037786e-01 -6.10655190e-02 | -1.08029031e+00 -4.63037786e-01 -6.10655190e-02 11 7.34930757e-02 1.00060729e+00 6.33383139e-01 | 7.34930757e-02 1.00060729e+00 6.33383139e-01 12 7.55502870e+00 -6.06361661e+00 6.23549266e+00 | 7.55502870e+00 -6.06361661e+00 6.23549266e+00 13 6.58123508e+00 -3.97342342e+00 4.24464300e+00 | 6.58123508e+00 -3.97342342e+00 4.24464300e+00 14 2.03671888e+00 -4.76121173e+00 1.41889856e+00 | 2.03671888e+00 -4.76121173e+00 1.41889856e+00 15 -9.84378401e+00 1.11255606e+01 -6.29219817e+00 | -9.84378401e+00 1.11255606e+01 -6.29219817e+00 16 -1.69007273e+01 -4.74963329e+00 -1.41190679e+01 | -1.69007273e+01 -4.74963329e+00 -1.41190679e+01 17 4.25669053e+01 -4.58015647e+01 -1.98556419e+01 | 4.25669053e+01 -4.58015647e+01 -1.98556419e+01 18 -1.63322516e+01 -1.34819255e+01 -3.31494593e+01 | -1.63322516e+01 -1.34819255e+01 -3.31494593e+01 19 1.59523520e+01 1.41865083e+01 3.29416757e+01 | 1.59523520e+01 1.41865083e+01 3.29416757e+01 20 -5.88043579e+01 1.14474264e+00 4.06932090e+01 | -5.88043579e+01 1.14474264e+00 4.06932090e+01 21 -1.02276821e+00 2.49424851e+00 -4.88379390e+00 | -1.02276821e+00 2.49424851e+00 -4.88379390e+00 22 -2.63197328e+01 5.05542520e+01 3.36055793e+01 | -2.63197328e+01 5.05542520e+01 3.36055793e+01 23 -1.34519319e+01 3.16020505e+01 -1.73739874e+01 | -1.34519319e+01 3.16020505e+01 -1.73739874e+01 24 7.11166267e+00 1.54979380e+00 -1.34397755e+01 | 7.11166267e+00 1.54979380e+00 -1.34397755e+01 25 -1.79060526e+01 -1.21781919e+01 1.30958614e+01 | -1.79060526e+01 -1.21781919e+01 1.30958614e+01 26 1.27513732e+01 1.58626611e+01 -1.92738895e+01 | 1.27513732e+01 1.58626611e+01 -1.92738895e+01 27 -1.53611453e-01 8.90422080e-02 2.71174737e-01 | -1.53611453e-01 8.90422080e-02 2.71174737e-01 28 -2.72023668e+00 -1.25580456e+01 -2.20155949e+00 | -2.72023668e+00 -1.25580456e+01 -2.20155949e+00 29 1.00618817e+01 7.00391236e+00 7.00072563e+00 | 1.00618817e+01 7.00391236e+00 7.00072563e+00 30 -7.41963537e+00 -4.56418325e+00 -1.19140651e+01 | -7.41963537e+00 -4.56418325e+00 -1.19140651e+01 31 -3.60540016e+01 4.58724825e+01 -8.14758481e+00 | -3.60540016e+01 4.58724825e+01 -8.14758481e+00 32 8.29770469e-01 4.94846749e-01 3.10219452e-01 | 8.29770469e-01 4.94846749e-01 3.10219452e-01 33 -4.90158779e+00 1.10810025e+01 -1.06355703e+01 | -4.90158779e+00 1.10810025e+01 -1.06355703e+01 34 3.03993433e+00 -2.85511749e+01 2.36007907e+01 | 3.03993433e+00 -2.85511749e+01 2.36007907e+01 35 8.11386636e+00 -6.16214921e+00 -1.92499676e+01 | 8.11386636e+00 -6.16214921e+00 -1.92499676e+01 36 1.99228708e+01 -1.52380275e+01 3.28868718e+00 | 1.99228708e+01 -1.52380275e+01 3.28868718e+00 37 -7.21939847e-03 7.92093967e-01 -1.05931498e+00 | -7.21939847e-03 7.92093967e-01 -1.05931498e+00 38 -1.53802211e+01 2.61461246e+00 1.11178145e+01 | -1.53802211e+01 2.61461246e+00 1.11178145e+01 39 4.88395464e-01 -3.87431404e-01 -1.20268363e+00 | 4.88395464e-01 -3.87431404e-01 -1.20268363e+00 40 5.69174016e-01 4.49045305e-01 1.00395727e+00 | 5.69174016e-01 4.49045305e-01 1.00395727e+00 41 9.92044012e-01 -2.85371419e+00 -3.12369848e-02 | 9.92044012e-01 -2.85371419e+00 -3.12369848e-02 42 7.06339168e+00 -6.33727265e+00 5.64266187e+00 | 7.06339168e+00 -6.33727265e+00 5.64266187e+00 43 -2.36287354e-01 1.64761660e+00 -1.05174304e-01 | -2.36287354e-01 1.64761660e+00 -1.05174304e-01 44 -8.12712390e-02 1.06395301e+00 1.81587146e-02 | -8.12712390e-02 1.06395301e+00 1.81587146e-02 45 -1.10822353e+00 -2.01579377e-01 -7.84051536e-01 | -1.10822353e+00 -2.01579377e-01 -7.84051536e-01 46 3.31206170e+00 -8.61164507e+00 1.35726560e+01 | 3.31206170e+00 -8.61164507e+00 1.35726560e+01 47 -4.87491306e-01 -1.34956464e+00 1.51351620e+00 | -4.87491306e-01 -1.34956464e+00 1.51351620e+00 48 -8.22853198e-01 -1.39471705e+00 -1.74210945e+00 | -8.22853198e-01 -1.39471705e+00 -1.74210945e+00 49 6.55346336e+00 -2.15418716e+00 -7.44637184e+00 | 6.55346336e+00 -2.15418716e+00 -7.44637184e+00 50 1.05891249e+01 -3.11260628e+01 1.78364073e+01 | 1.05891249e+01 -3.11260628e+01 1.78364073e+01 51 -8.53803963e-01 1.26236324e+00 -8.53681089e-01 | -8.53803963e-01 1.26236324e+00 -8.53681089e-01 52 -1.63549262e+01 1.23499147e+01 1.02578490e+01 | -1.63549262e+01 1.23499147e+01 1.02578490e+01 53 -1.09149520e+00 4.37919062e-03 7.42578512e-02 | -1.09149520e+00 4.37919062e-03 7.42578512e-02 54 -8.16541364e+00 1.95957958e+00 9.25833560e+00 | -8.16541364e+00 1.95957958e+00 9.25833560e+00 55 4.10980719e+00 9.50202228e-01 -5.66039747e-01 | 4.10980719e+00 9.50202228e-01 -5.66039747e-01 56 5.29005907e+00 -1.01775906e-01 2.37367159e+00 | 5.29005907e+00 -1.01775906e-01 2.37367159e+00 57 -1.66580105e+01 1.33478461e+01 -4.87321816e+01 | -1.66580105e+01 1.33478461e+01 -4.87321816e+01 58 4.29877776e+01 -4.05391838e+01 2.16076608e+01 | 4.29877776e+01 -4.05391838e+01 2.16076608e+01 59 -9.49738358e-01 -1.87269413e-01 1.16196703e-01 | -9.49738358e-01 -1.87269413e-01 1.16196703e-01 60 1.23909392e+01 -1.40500012e+01 3.99226518e+01 | 1.23909392e+01 -1.40500012e+01 3.99226518e+01 61 5.13166080e+00 2.78084020e+00 7.27226920e+00 | 5.13166080e+00 2.78084020e+00 7.27226920e+00 62 2.55404167e+00 -1.82574138e+00 1.12464220e+00 | 2.55404167e+00 -1.82574138e+00 1.12464220e+00 63 8.44720745e-01 2.13094179e-01 1.03262548e-01 | 8.44720745e-01 2.13094179e-01 1.03262548e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = V (Configuration in file "config-V.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [14, 23, 60, 17, 5, 4, 42, 63, 46, 55, 31, 15, 22, 34, 0, 11, 30, 3, 20, 56, 18, 35, 12, 1, 38, 53, 28, 52, 26, 33, 16, 10, 50, 29, 13, 21, 49, 45, 24, 62, 57, 51, 6, 59, 47, 37, 8, 44, 58, 36, 32, 41, 27, 25, 61, 9, 19, 40, 48, 43, 2, 54, 39, 7] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -200.04372804120487 V(r_1,...,r_N) = -200.04372804120487 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 5.02341631e-01 6.42740998e-01 6.99555487e-01 | 5.02341631e-01 6.42740998e-01 6.99555487e-01 1 4.51759013e-01 -5.50085702e-01 -7.76423766e-01 | 4.51759013e-01 -5.50085702e-01 -7.76423766e-01 2 -7.43418227e-02 -9.02383928e-02 1.04202328e+00 | -7.43418227e-02 -9.02383928e-02 1.04202328e+00 3 -1.43663374e+00 7.11477943e+00 -1.73816034e+00 | -1.43663374e+00 7.11477943e+00 -1.73816034e+00 4 -1.35249973e+00 -1.14869777e+00 -1.97016891e+00 | -1.35249973e+00 -1.14869777e+00 -1.97016891e+00 5 2.54990986e+00 -3.36814301e+00 1.83827083e+00 | 2.54990986e+00 -3.36814301e+00 1.83827083e+00 6 -4.88145956e+00 -1.15600729e+01 -5.24925216e+00 | -4.88145956e+00 -1.15600729e+01 -5.24925216e+00 7 5.15761248e+00 8.12283744e+00 4.16322912e+00 | 5.15761248e+00 8.12283744e+00 4.16322912e+00 8 -9.40524900e-02 5.23651639e-01 7.44039387e-01 | -9.40524900e-02 5.23651639e-01 7.44039387e-01 9 -8.06005249e-01 1.22508724e-01 -1.75713808e+00 | -8.06005249e-01 1.22508724e-01 -1.75713808e+00 10 -2.42000167e+00 -1.74814180e+00 -3.49142293e+00 | -2.42000167e+00 -1.74814180e+00 -3.49142293e+00 11 2.04858588e+00 2.03123664e+00 3.91070370e+00 | 2.04858588e+00 2.03123664e+00 3.91070370e+00 12 -5.73708220e-01 -5.82905082e-01 1.09091329e+00 | -5.73708220e-01 -5.82905082e-01 1.09091329e+00 13 9.57326669e-01 5.35181898e-01 5.36877170e-01 | 9.57326669e-01 5.35181898e-01 5.36877170e-01 14 1.16271830e+00 -7.09963760e+00 1.22273493e+00 | 1.16271830e+00 -7.09963760e+00 1.22273493e+00 15 6.52250174e-01 -8.17315066e-01 2.50024983e-02 | 6.52250174e-01 -8.17315066e-01 2.50024983e-02 16 -2.30758080e+00 -1.77728500e+00 -1.71880719e+00 | -2.30758080e+00 -1.77728500e+00 -1.71880719e+00 17 1.04311866e+00 -7.42742574e-01 2.34093167e+00 | 1.04311866e+00 -7.42742574e-01 2.34093167e+00 18 -9.12824408e-01 8.49042463e-01 -3.80743478e+00 | -9.12824408e-01 8.49042463e-01 -3.80743478e+00 19 2.57104353e+00 1.68766299e+00 2.34019901e+00 | 2.57104353e+00 1.68766299e+00 2.34019901e+00 20 1.87396258e+00 1.40419849e-01 -3.97265104e-01 | 1.87396258e+00 1.40419849e-01 -3.97265104e-01 21 -1.37616019e+00 -2.94138703e-01 3.48962420e-01 | -1.37616019e+00 -2.94138703e-01 3.48962420e-01 22 3.28218036e-01 -3.61377999e-01 9.46796519e-01 | 3.28218036e-01 -3.61377999e-01 9.46796519e-01 23 -8.05493304e-01 6.40883200e-01 -2.08083365e+00 | -8.05493304e-01 6.40883200e-01 -2.08083365e+00 24 -5.73089312e-01 -1.50442593e-01 -1.31028002e-01 | -5.73089312e-01 -1.50442593e-01 -1.31028002e-01 25 5.11924348e-01 -1.35877284e+00 -2.48594713e+00 | 5.11924348e-01 -1.35877284e+00 -2.48594713e+00 26 5.14651964e-01 7.01331991e-01 8.63024846e-01 | 5.14651964e-01 7.01331991e-01 8.63024846e-01 27 -1.13196764e+00 -9.77490780e-01 -1.37764325e-01 | -1.13196764e+00 -9.77490780e-01 -1.37764325e-01 28 1.99267207e+00 -4.01079993e-01 1.12297439e+00 | 1.99267207e+00 -4.01079993e-01 1.12297439e+00 29 -2.51683725e-01 -4.63464122e-01 -6.03129423e-02 | -2.51683725e-01 -4.63464122e-01 -6.03129423e-02 30 2.72297516e-01 2.70025442e+00 1.52765802e+00 | 2.72297516e-01 2.70025442e+00 1.52765802e+00 31 -5.28608672e-01 3.96012043e-01 -1.07742608e+00 | -5.28608672e-01 3.96012043e-01 -1.07742608e+00 32 -1.80957303e+00 -2.67069237e+00 -2.96336449e+00 | -1.80957303e+00 -2.67069237e+00 -2.96336449e+00 33 2.00258703e+00 3.17470367e+00 2.31519552e+00 | 2.00258703e+00 3.17470367e+00 2.31519552e+00 34 -8.90991939e-01 4.81613497e+00 3.87409901e-01 | -8.90991939e-01 4.81613497e+00 3.87409901e-01 35 1.48379469e+00 -1.96290429e+00 -2.47444008e+00 | 1.48379469e+00 -1.96290429e+00 -2.47444008e+00 36 -3.09077996e+00 -5.12972544e+00 -4.58345753e+00 | -3.09077996e+00 -5.12972544e+00 -4.58345753e+00 37 -1.07626531e+00 3.12291683e+00 7.50896387e+00 | -1.07626531e+00 3.12291683e+00 7.50896387e+00 38 6.37633930e-01 5.16994271e-01 1.43427041e-01 | 6.37633930e-01 5.16994271e-01 1.43427041e-01 39 -6.64311083e-02 -4.68713321e-01 -1.91270150e-01 | -6.64311083e-02 -4.68713321e-01 -1.91270150e-01 40 -9.27253243e-01 -7.56979806e-01 -1.04916315e+00 | -9.27253243e-01 -7.56979806e-01 -1.04916315e+00 41 2.26719141e-01 -2.37987832e-01 -1.40286912e+00 | 2.26719141e-01 -2.37987832e-01 -1.40286912e+00 42 7.98047437e-01 2.98129890e+00 -3.18751163e+00 | 7.98047437e-01 2.98129890e+00 -3.18751163e+00 43 -4.83800823e-02 -1.29346950e-01 -2.66351267e-01 | -4.83800823e-02 -1.29346950e-01 -2.66351267e-01 44 -2.24476666e+00 -6.48990769e+00 -3.00727573e+00 | -2.24476666e+00 -6.48990769e+00 -3.00727573e+00 45 4.64692289e+00 3.75573737e+00 7.22663973e+00 | 4.64692289e+00 3.75573737e+00 7.22663973e+00 46 1.47246728e+00 3.47271483e+00 -1.65917941e+00 | 1.47246728e+00 3.47271483e+00 -1.65917941e+00 47 -4.81204536e-01 4.05371050e-01 -3.40759345e-01 | -4.81204536e-01 4.05371050e-01 -3.40759345e-01 48 -2.06715946e+00 3.36011113e+00 2.00939899e+00 | -2.06715946e+00 3.36011113e+00 2.00939899e+00 49 2.33260793e+00 -4.45447659e+00 -2.27825931e+00 | 2.33260793e+00 -4.45447659e+00 -2.27825931e+00 50 -4.78817293e+00 -2.85790783e+00 -1.51864051e+00 | -4.78817293e+00 -2.85790783e+00 -1.51864051e+00 51 6.48381863e+00 2.44110189e+00 2.55656236e+00 | 6.48381863e+00 2.44110189e+00 2.55656236e+00 52 -8.50839454e-01 1.82940537e+00 2.18513980e+00 | -8.50839454e-01 1.82940537e+00 2.18513980e+00 53 -3.87135566e-01 -3.56141064e-01 2.32143575e-01 | -3.87135566e-01 -3.56141064e-01 2.32143575e-01 54 -5.14867858e+00 2.25099876e+00 1.37072176e+00 | -5.14867858e+00 2.25099876e+00 1.37072176e+00 55 1.71687279e+00 1.70496929e+00 1.16138572e+00 | 1.71687279e+00 1.70496929e+00 1.16138572e+00 56 -1.17600351e+00 6.72484207e-01 1.66578555e-01 | -1.17600351e+00 6.72484207e-01 1.66578555e-01 57 -2.55680827e+00 7.55833989e-01 -3.18278929e+00 | -2.55680827e+00 7.55833989e-01 -3.18278929e+00 58 -2.06294298e+00 -1.18872793e+00 -2.77755070e+00 | -2.06294298e+00 -1.18872793e+00 -2.77755070e+00 59 1.81786606e+00 3.18069854e-01 3.43171980e+00 | 1.81786606e+00 3.18069854e-01 3.43171980e+00 60 4.25849030e-01 -9.20672872e+00 -1.84810696e+00 | 4.25849030e-01 -9.20672872e+00 -1.84810696e+00 61 1.79931720e+00 8.05160797e+00 4.51853787e+00 | 1.79931720e+00 8.05160797e+00 4.51853787e+00 62 1.06144477e-01 -1.44983002e+00 -5.79334833e-01 | 1.06144477e-01 -1.44983002e+00 -5.79334833e-01 63 6.58455910e-01 1.01310370e+00 2.11987832e-01 | 6.58455910e-01 1.01310370e+00 2.11987832e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = H Ni V (Configuration in file "config-HNiV.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [8, 44, 50, 6, 43, 28, 3, 33, 0, 46, 59, 20, 34, 15, 52, 13, 42, 63, 25, 45, 11, 58, 53, 24, 23, 18, 37, 57, 5, 61, 55, 54, 38, 7, 12, 36, 35, 26, 32, 48, 49, 41, 16, 4, 1, 19, 9, 60, 39, 40, 2, 62, 14, 22, 31, 30, 56, 27, 21, 10, 47, 29, 51, 17] 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)) = -102.00087951258129 V(r_1,...,r_N) = -102.00087951258122 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 1.50203514e-01 5.13843913e-02 1.57783671e-01 | 1.50203514e-01 5.13843913e-02 1.57783671e-01 1 1.37301780e+00 -1.46502268e+00 -2.95126797e-02 | 1.37301780e+00 -1.46502268e+00 -2.95126797e-02 2 5.30407363e-01 -1.79564547e+00 1.77673943e+00 | 5.30407363e-01 -1.79564547e+00 1.77673943e+00 3 -5.16314392e-01 -2.17577953e+00 1.49036794e+00 | -5.16314392e-01 -2.17577953e+00 1.49036794e+00 4 -1.56944431e-01 3.31965104e+00 -6.67632850e-01 | -1.56944431e-01 3.31965104e+00 -6.67632850e-01 5 -3.39347515e-01 -1.27527180e+00 9.18868723e-02 | -3.39347515e-01 -1.27527180e+00 9.18868723e-02 6 -1.41989645e-01 1.67736488e+00 1.71520936e+00 | -1.41989645e-01 1.67736488e+00 1.71520936e+00 7 5.95267193e+00 -5.56256996e+00 -9.91018842e+00 | 5.95267193e+00 -5.56256996e+00 -9.91018842e+00 8 4.94387993e-01 2.12138194e-01 3.59248494e-01 | 4.94387993e-01 2.12138194e-01 3.59248494e-01 9 -3.60578747e+00 1.08345051e+00 -8.01730505e-01 | -3.60578747e+00 1.08345051e+00 -8.01730505e-01 10 -6.65660638e-01 4.66918459e-02 -7.05296880e-02 | -6.65660638e-01 4.66918459e-02 -7.05296880e-02 11 -9.41869053e-01 8.52679209e-01 2.09314658e-01 | -9.41869053e-01 8.52679209e-01 2.09314658e-01 12 2.09845821e+00 -6.03527166e-01 1.17620608e+00 | 2.09845821e+00 -6.03527166e-01 1.17620608e+00 13 -6.14338417e-01 7.30834290e-01 1.13418368e+00 | -6.14338417e-01 7.30834290e-01 1.13418368e+00 14 7.07849177e-01 1.89764433e+00 -2.14146683e+00 | 7.07849177e-01 1.89764433e+00 -2.14146683e+00 15 -2.09936876e+01 1.67002358e+01 -8.67458079e+00 | -2.09936876e+01 1.67002358e+01 -8.67458079e+00 16 7.39067065e-02 2.35480403e-01 2.41752976e-01 | 7.39067065e-02 2.35480403e-01 2.41752976e-01 17 4.92443307e+00 -1.39490156e+01 -6.40182048e+00 | 4.92443307e+00 -1.39490156e+01 -6.40182048e+00 18 2.80466796e+00 2.55233945e+00 -1.44182125e+00 | 2.80466796e+00 2.55233945e+00 -1.44182125e+00 19 -2.29042061e-01 -1.12770339e+00 1.17046118e+00 | -2.29042061e-01 -1.12770339e+00 1.17046118e+00 20 -1.10795780e+00 -1.53508205e-02 1.41959003e+00 | -1.10795780e+00 -1.53508205e-02 1.41959003e+00 21 1.87649352e+01 -1.37733565e+01 -2.73338582e+01 | 1.87649352e+01 -1.37733565e+01 -2.73338582e+01 22 -1.65431090e+01 -2.55885053e+00 -3.81477847e+00 | -1.65431090e+01 -2.55885053e+00 -3.81477847e+00 23 1.07190370e+01 1.35630843e+01 1.19078363e+01 | 1.07190370e+01 1.35630843e+01 1.19078363e+01 24 -1.70699896e+01 -9.29604484e+00 -3.32291724e+01 | -1.70699896e+01 -9.29604484e+00 -3.32291724e+01 25 2.10053427e+01 5.21656589e+00 3.04530859e+01 | 2.10053427e+01 5.21656589e+00 3.04530859e+01 26 -7.03182771e-01 -2.82310259e-01 1.00259809e+00 | -7.03182771e-01 -2.82310259e-01 1.00259809e+00 27 -4.15689631e-01 -1.29276418e+00 -4.73336486e-02 | -4.15689631e-01 -1.29276418e+00 -4.73336486e-02 28 -2.40818355e-01 -5.43600565e-01 3.93003982e-01 | -2.40818355e-01 -5.43600565e-01 3.93003982e-01 29 -7.59322393e-01 8.13864758e-01 -1.07792411e-01 | -7.59322393e-01 8.13864758e-01 -1.07792411e-01 30 2.49178625e-01 4.85423639e+00 1.19960427e+00 | 2.49178625e-01 4.85423639e+00 1.19960427e+00 31 -7.07466306e-01 -1.34950313e+00 -2.71203511e-01 | -7.07466306e-01 -1.34950313e+00 -2.71203511e-01 32 -5.14735443e+00 -1.69556815e-01 -3.13569957e+00 | -5.14735443e+00 -1.69556815e-01 -3.13569957e+00 33 7.30257440e+00 1.38361837e+00 3.86977722e+00 | 7.30257440e+00 1.38361837e+00 3.86977722e+00 34 -1.85198248e+00 3.50002432e-01 -8.72783186e-01 | -1.85198248e+00 3.50002432e-01 -8.72783186e-01 35 9.75258046e-01 -1.83257075e-01 -1.98061462e-01 | 9.75258046e-01 -1.83257075e-01 -1.98061462e-01 36 -2.54200860e-01 5.96472727e-01 -1.95111747e+00 | -2.54200860e-01 5.96472727e-01 -1.95111747e+00 37 8.00343740e-01 7.46753381e-01 -1.32297490e+00 | 8.00343740e-01 7.46753381e-01 -1.32297490e+00 38 -3.76029850e+00 -4.19499233e+00 -6.46571698e+00 | -3.76029850e+00 -4.19499233e+00 -6.46571698e+00 39 4.17921777e+00 4.72347404e+00 5.23806967e+00 | 4.17921777e+00 4.72347404e+00 5.23806967e+00 40 -5.71877625e-01 8.22727100e-01 5.28120517e-02 | -5.71877625e-01 8.22727100e-01 5.28120517e-02 41 8.11230489e-01 -1.41195764e+00 -4.58476477e-01 | 8.11230489e-01 -1.41195764e+00 -4.58476477e-01 42 1.87703857e+01 -1.56663027e+01 5.25540888e+00 | 1.87703857e+01 -1.56663027e+01 5.25540888e+00 43 1.05415778e+00 -9.20556354e-01 2.81889386e+00 | 1.05415778e+00 -9.20556354e-01 2.81889386e+00 44 6.60931478e-01 1.08010437e+00 6.93423496e-01 | 6.60931478e-01 1.08010437e+00 6.93423496e-01 45 -1.73580286e+00 -1.12023036e-01 -1.64576502e+00 | -1.73580286e+00 -1.12023036e-01 -1.64576502e+00 46 -3.38410503e-01 2.08223642e+00 -4.12636660e-01 | -3.38410503e-01 2.08223642e+00 -4.12636660e-01 47 -6.10636668e-01 -8.37943164e-01 3.69616733e-01 | -6.10636668e-01 -8.37943164e-01 3.69616733e-01 48 -9.50135835e+00 -2.61362425e+00 6.99213218e+00 | -9.50135835e+00 -2.61362425e+00 6.99213218e+00 49 5.24949618e+00 5.28114224e+00 3.43813028e+00 | 5.24949618e+00 5.28114224e+00 3.43813028e+00 50 -3.01816555e+01 1.60450982e+00 1.89119417e+01 | -3.01816555e+01 1.60450982e+00 1.89119417e+01 51 8.92729657e+00 1.40064657e+01 8.50353641e+00 | 8.92729657e+00 1.40064657e+01 8.50353641e+00 52 -1.73315512e-01 2.31137865e-01 9.72232062e-01 | -1.73315512e-01 2.31137865e-01 9.72232062e-01 53 -1.55394522e+01 -1.69766891e+01 1.30740764e+01 | -1.55394522e+01 -1.69766891e+01 1.30740764e+01 54 1.52346997e+00 -4.78650482e-02 9.11558316e-01 | 1.52346997e+00 -4.78650482e-02 9.11558316e-01 55 -2.19896070e-01 -1.15226505e+00 -1.55652124e+00 | -2.19896070e-01 -1.15226505e+00 -1.55652124e+00 56 3.86007893e-01 -2.73879091e+00 1.37461208e+00 | 3.86007893e-01 -2.73879091e+00 1.37461208e+00 57 -1.10310545e+01 -1.52883868e+01 1.93967630e+01 | -1.10310545e+01 -1.52883868e+01 1.93967630e+01 58 1.19834732e+01 2.04134912e+01 -1.88781543e+01 | 1.19834732e+01 2.04134912e+01 -1.88781543e+01 59 -9.03226763e-01 -9.96120165e-01 -6.45727848e-01 | -9.03226763e-01 -9.96120165e-01 -6.45727848e-01 60 8.35006023e-01 -2.88050659e+00 6.65164503e-01 | 8.35006023e-01 -2.88050659e+00 6.65164503e-01 61 -1.47011026e+00 -3.46298691e-02 -1.48209049e+00 | -1.47011026e+00 -3.46298691e-02 -1.48209049e+00 62 1.25346763e+01 1.31107122e+01 -1.86373655e+01 | 1.25346763e+01 1.31107122e+01 -1.86373655e+01 63 3.20112725e+00 3.05128981e+00 4.16949133e+00 | 3.20112725e+00 3.05128981e+00 4.16949133e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to perumutation symmetry for all configurations it was able to compute. Grade: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute.