element(s): ['Ta'] AFLOW prototype label: A_tP22_81_g5h Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566'] model name: MEAM_LAMMPS_LeeBaskesKim_2001_Ta__MO_644143102837_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.69063101] [0.73655264 0.87106122 0.20569649] [0.29825194 0.76393071 0.28219504] [0.98949735 0.16070732 0.2857209 ] [0.43518453 0.36701579 0.25223229] [0.15810497 0.47370384 0.20017566]] spacegroup = 81 cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]] ========================================= Step Time Energy fmax BFGS: 0 17:35:36 -168.521616 1.5051 BFGS: 1 17:35:36 -168.654368 1.4532 BFGS: 2 17:35:36 -168.943318 1.3346 BFGS: 3 17:35:36 -169.187256 1.2102 BFGS: 4 17:35:36 -169.390741 1.0804 BFGS: 5 17:35:36 -169.558516 0.9466 BFGS: 6 17:35:36 -169.695566 0.8102 BFGS: 7 17:35:36 -169.806899 0.6725 BFGS: 8 17:35:36 -169.897268 0.5347 BFGS: 9 17:35:36 -169.970892 0.4491 BFGS: 10 17:35:36 -170.031233 0.4323 BFGS: 11 17:35:36 -170.080827 0.3910 BFGS: 12 17:35:36 -170.121128 0.3030 BFGS: 13 17:35:36 -170.148439 0.2050 BFGS: 14 17:35:36 -170.162425 0.1991 BFGS: 15 17:35:36 -170.171774 0.1854 BFGS: 16 17:35:36 -170.175184 0.1904 BFGS: 17 17:35:36 -170.180388 0.1941 BFGS: 18 17:35:36 -170.187725 0.1964 BFGS: 19 17:35:36 -170.195816 0.1951 BFGS: 20 17:35:36 -170.202021 0.1815 BFGS: 21 17:35:36 -170.207730 0.1540 BFGS: 22 17:35:36 -170.232475 1.0452 BFGS: 23 17:35:36 -170.333000 1.3837 BFGS: 24 17:35:36 -170.452791 0.4318 BFGS: 25 17:35:36 -170.472125 0.3866 BFGS: 26 17:35:36 -170.490182 0.3052 BFGS: 27 17:35:36 -170.498808 0.2354 BFGS: 28 17:35:36 -170.505942 0.1938 BFGS: 29 17:35:36 -170.511132 0.1979 BFGS: 30 17:35:36 -170.519771 0.1937 BFGS: 31 17:35:36 -170.525886 0.1764 BFGS: 32 17:35:36 -170.532885 0.1253 BFGS: 33 17:35:36 -170.536669 0.0831 BFGS: 34 17:35:36 -170.540065 0.0751 BFGS: 35 17:35:36 -170.542908 0.0818 BFGS: 36 17:35:36 -170.546149 0.0750 BFGS: 37 17:35:36 -170.548495 0.0569 BFGS: 38 17:35:36 -170.549675 0.0585 BFGS: 39 17:35:36 -170.550311 0.0496 BFGS: 40 17:35:36 -170.550970 0.0396 BFGS: 41 17:35:36 -170.551682 0.0418 BFGS: 42 17:35:36 -170.552210 0.0359 BFGS: 43 17:35:36 -170.552524 0.0274 BFGS: 44 17:35:36 -170.552757 0.0187 BFGS: 45 17:35:36 -170.552944 0.0141 BFGS: 46 17:35:36 -170.553053 0.0139 BFGS: 47 17:35:36 -170.553108 0.0122 BFGS: 48 17:35:36 -170.553152 0.0095 BFGS: 49 17:35:36 -170.553206 0.0096 BFGS: 50 17:35:36 -170.553250 0.0071 BFGS: 51 17:35:36 -170.553271 0.0050 BFGS: 52 17:35:36 -170.553280 0.0044 BFGS: 53 17:35:36 -170.553288 0.0039 BFGS: 54 17:35:36 -170.553295 0.0028 BFGS: 55 17:35:36 -170.553298 0.0019 BFGS: 56 17:35:36 -170.553299 0.0015 BFGS: 57 17:35:36 -170.553300 0.0012 BFGS: 58 17:35:36 -170.553300 0.0012 BFGS: 59 17:35:36 -170.553301 0.0011 BFGS: 60 17:35:36 -170.553301 0.0011 BFGS: 61 17:35:36 -170.553301 0.0011 BFGS: 62 17:35:36 -170.553301 0.0011 BFGS: 63 17:35:36 -170.553301 0.0010 BFGS: 64 17:35:36 -170.553302 0.0009 BFGS: 65 17:35:36 -170.553302 0.0008 BFGS: 66 17:35:36 -170.553302 0.0007 BFGS: 67 17:35:36 -170.553302 0.0005 BFGS: 68 17:35:36 -170.553302 0.0003 BFGS: 69 17:35:36 -170.553302 0.0003 BFGS: 70 17:35:36 -170.553302 0.0003 BFGS: 71 17:35:36 -170.553302 0.0003 BFGS: 72 17:35:36 -170.553302 0.0002 BFGS: 73 17:35:36 -170.553302 0.0001 BFGS: 74 17:35:36 -170.553302 0.0001 BFGS: 75 17:35:36 -170.553302 0.0000 BFGS: 76 17:35:36 -170.553302 0.0000 BFGS: 77 17:35:36 -170.553302 0.0000 BFGS: 78 17:35:36 -170.553302 0.0000 BFGS: 79 17:35:36 -170.553302 0.0000 BFGS: 80 17:35:36 -170.553302 0.0000 BFGS: 81 17:35:36 -170.553302 0.0000 BFGS: 82 17:35:36 -170.553302 0.0000 BFGS: 83 17:35:36 -170.553302 0.0000 BFGS: 84 17:35:36 -170.553302 0.0000 BFGS: 85 17:35:36 -170.553302 0.0000 BFGS: 86 17:35:36 -170.553302 0.0000 BFGS: 87 17:35:36 -170.553302 0.0000 BFGS: 88 17:35:36 -170.553302 0.0000 BFGS: 89 17:35:36 -170.553302 0.0000 BFGS: 90 17:35:36 -170.553302 0.0000 BFGS: 91 17:35:36 -170.553302 0.0000 BFGS: 92 17:35:36 -170.553302 0.0000 BFGS: 93 17:35:37 -170.553302 0.0000 BFGS: 94 17:35:37 -170.553302 0.0000 BFGS: 95 17:35:37 -170.553302 0.0000 BFGS: 96 17:35:37 -170.553302 0.0000 BFGS: 97 17:35:37 -170.553302 0.0000 BFGS: 98 17:35:37 -170.553302 0.0000 BFGS: 99 17:35:37 -170.553302 0.0000 BFGS: 100 17:35:37 -170.553302 0.0000 BFGS: 101 17:35:37 -170.553302 0.0000 BFGS: 102 17:35:37 -170.553302 0.0000 BFGS: 103 17:35:37 -170.553302 0.0000 BFGS: 104 17:35:37 -170.553302 0.0000 BFGS: 105 17:35:37 -170.553302 0.0000 BFGS: 106 17:35:37 -170.553302 0.0000 BFGS: 107 17:35:37 -170.553302 0.0000 BFGS: 108 17:35:37 -170.553302 0.0000 BFGS: 109 17:35:37 -170.553302 0.0000 Minimization converged after 109 steps. Maximum force component: 8.353985128661812e-09 eV/Angstrom Maximum stress component: 1.1694701657897548e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0. 0.5 0.6708632 ] [0.5 0. 0.3291368 ] [0.73418766 0.87455858 0.21986478] [0.26581234 0.12544142 0.21986478] [0.87455858 0.26581234 0.78013522] [0.12544142 0.73418766 0.78013522] [0.29523282 0.78859631 0.2744735 ] [0.70476718 0.21140369 0.2744735 ] [0.78859631 0.70476718 0.7255265 ] [0.21140369 0.29523282 0.7255265 ] [0.98952167 0.16248275 0.26595532] [0.01047833 0.83751725 0.26595532] [0.16248275 0.01047833 0.73404468] [0.83751725 0.98952167 0.73404468] [0.44722434 0.35962184 0.25706858] [0.55277566 0.64037816 0.25706858] [0.35962184 0.55277566 0.74293142] [0.64037816 0.44722434 0.74293142] [0.16341089 0.48774711 0.20375541] [0.83658911 0.51225289 0.20375541] [0.48774711 0.83658911 0.79624459] [0.51225289 0.16341089 0.79624459]] cellpar = Cell([[9.340714924069127, 5.5444734976564336e-18, -4.96966501939906e-35], [-5.54447349765643e-18, 9.340714924069125, 1.831459843264692e-18], [4.1078457082697445e-36, 9.478491477757047e-19, 4.662702038431933]]) forces = [[ 6.54029756e-45 1.50911595e-27 7.42371085e-09] [-6.54029756e-45 -1.50911595e-27 -7.42371085e-09] [ 3.26317979e-09 3.36626868e-09 4.20285169e-09] [-3.26317979e-09 -3.36626868e-09 4.20285169e-09] [ 3.36626868e-09 -3.26317979e-09 -4.20285169e-09] [-3.36626868e-09 3.26317979e-09 -4.20285169e-09] [-1.42397759e-09 -1.83676182e-09 5.35746566e-09] [ 1.42397759e-09 1.83676182e-09 5.35746566e-09] [-1.83676182e-09 1.42397759e-09 -5.35746566e-09] [ 1.83676182e-09 -1.42397759e-09 -5.35746566e-09] [-5.46031795e-09 6.90460462e-09 -3.38049290e-09] [ 5.46031795e-09 -6.90460462e-09 -3.38049290e-09] [ 6.90460462e-09 5.46031795e-09 3.38049290e-09] [-6.90460462e-09 -5.46031795e-09 3.38049290e-09] [-2.04998884e-09 -1.30963652e-09 8.35398513e-09] [ 2.04998884e-09 1.30963652e-09 8.35398513e-09] [-1.30963652e-09 2.04998884e-09 -8.35398513e-09] [ 1.30963652e-09 -2.04998884e-09 -8.35398513e-09] [ 7.43126598e-10 -3.85588075e-09 -9.07915809e-10] [-7.43126598e-10 3.85588075e-09 -9.07915809e-10] [-3.85588075e-09 -7.43126598e-10 9.07915809e-10] [ 3.85588075e-09 7.43126598e-10 9.07915809e-10]] stress = [-6.65051993e-12 -6.65051993e-12 1.16947017e-10 6.87340159e-28 -4.52816935e-33 7.23319519e-32] energy per atom = -7.752422830105621 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0