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_000 ==== 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 09:52:25 -168.521616 1.505064 BFGS: 1 09:52:25 -168.654368 1.453162 BFGS: 2 09:52:25 -168.943318 1.334567 BFGS: 3 09:52:25 -169.187256 1.210200 BFGS: 4 09:52:25 -169.390741 1.080418 BFGS: 5 09:52:25 -169.558516 0.946624 BFGS: 6 09:52:25 -169.695566 0.810195 BFGS: 7 09:52:25 -169.806899 0.672458 BFGS: 8 09:52:25 -169.897268 0.534666 BFGS: 9 09:52:25 -169.970892 0.449081 BFGS: 10 09:52:25 -170.031233 0.432310 BFGS: 11 09:52:25 -170.080827 0.390968 BFGS: 12 09:52:25 -170.121128 0.303003 BFGS: 13 09:52:25 -170.148439 0.205011 BFGS: 14 09:52:25 -170.162425 0.199126 BFGS: 15 09:52:26 -170.171774 0.185406 BFGS: 16 09:52:26 -170.175184 0.190406 BFGS: 17 09:52:26 -170.180388 0.194105 BFGS: 18 09:52:26 -170.187725 0.196426 BFGS: 19 09:52:26 -170.195816 0.195145 BFGS: 20 09:52:26 -170.202021 0.181504 BFGS: 21 09:52:26 -170.207730 0.153961 BFGS: 22 09:52:26 -170.232475 1.045229 BFGS: 23 09:52:26 -170.333000 1.383651 BFGS: 24 09:52:26 -170.452791 0.431808 BFGS: 25 09:52:26 -170.472125 0.386624 BFGS: 26 09:52:26 -170.490182 0.305187 BFGS: 27 09:52:26 -170.498808 0.235352 BFGS: 28 09:52:26 -170.505942 0.193816 BFGS: 29 09:52:26 -170.511132 0.197895 BFGS: 30 09:52:26 -170.519771 0.193677 BFGS: 31 09:52:26 -170.525886 0.176358 BFGS: 32 09:52:26 -170.532885 0.125263 BFGS: 33 09:52:26 -170.536669 0.083123 BFGS: 34 09:52:26 -170.540065 0.075112 BFGS: 35 09:52:26 -170.542908 0.081779 BFGS: 36 09:52:26 -170.546149 0.075005 BFGS: 37 09:52:26 -170.548495 0.056871 BFGS: 38 09:52:26 -170.549675 0.058482 BFGS: 39 09:52:26 -170.550311 0.049611 BFGS: 40 09:52:26 -170.550970 0.039567 BFGS: 41 09:52:26 -170.551682 0.041814 BFGS: 42 09:52:26 -170.552210 0.035922 BFGS: 43 09:52:26 -170.552524 0.027409 BFGS: 44 09:52:26 -170.552757 0.018726 BFGS: 45 09:52:26 -170.552944 0.014140 BFGS: 46 09:52:26 -170.553053 0.013896 BFGS: 47 09:52:26 -170.553108 0.012169 BFGS: 48 09:52:26 -170.553152 0.009464 BFGS: 49 09:52:26 -170.553206 0.009601 BFGS: 50 09:52:26 -170.553250 0.007127 BFGS: 51 09:52:26 -170.553271 0.005013 BFGS: 52 09:52:26 -170.553280 0.004445 BFGS: 53 09:52:26 -170.553288 0.003869 BFGS: 54 09:52:26 -170.553295 0.002802 BFGS: 55 09:52:26 -170.553298 0.001867 BFGS: 56 09:52:26 -170.553299 0.001496 BFGS: 57 09:52:26 -170.553300 0.001180 BFGS: 58 09:52:26 -170.553300 0.001150 BFGS: 59 09:52:26 -170.553301 0.001125 BFGS: 60 09:52:26 -170.553301 0.001112 BFGS: 61 09:52:26 -170.553301 0.001102 BFGS: 62 09:52:26 -170.553301 0.001079 BFGS: 63 09:52:26 -170.553301 0.001027 BFGS: 64 09:52:26 -170.553302 0.000936 BFGS: 65 09:52:26 -170.553302 0.000826 BFGS: 66 09:52:26 -170.553302 0.000700 BFGS: 67 09:52:26 -170.553302 0.000520 BFGS: 68 09:52:26 -170.553302 0.000321 BFGS: 69 09:52:26 -170.553302 0.000302 BFGS: 70 09:52:26 -170.553302 0.000317 BFGS: 71 09:52:26 -170.553302 0.000293 BFGS: 72 09:52:26 -170.553302 0.000216 BFGS: 73 09:52:26 -170.553302 0.000135 BFGS: 74 09:52:26 -170.553302 0.000076 BFGS: 75 09:52:26 -170.553302 0.000043 BFGS: 76 09:52:26 -170.553302 0.000035 BFGS: 77 09:52:26 -170.553302 0.000034 BFGS: 78 09:52:26 -170.553302 0.000032 BFGS: 79 09:52:26 -170.553302 0.000022 BFGS: 80 09:52:26 -170.553302 0.000019 BFGS: 81 09:52:26 -170.553302 0.000014 BFGS: 82 09:52:26 -170.553302 0.000006 BFGS: 83 09:52:26 -170.553302 0.000003 BFGS: 84 09:52:26 -170.553302 0.000002 BFGS: 85 09:52:26 -170.553302 0.000001 BFGS: 86 09:52:26 -170.553302 0.000001 BFGS: 87 09:52:27 -170.553302 0.000001 BFGS: 88 09:52:27 -170.553302 0.000001 BFGS: 89 09:52:27 -170.553302 0.000001 BFGS: 90 09:52:27 -170.553302 0.000000 BFGS: 91 09:52:27 -170.553302 0.000000 BFGS: 92 09:52:27 -170.553302 0.000000 BFGS: 93 09:52:27 -170.553302 0.000000 BFGS: 94 09:52:27 -170.553302 0.000000 BFGS: 95 09:52:27 -170.553302 0.000000 BFGS: 96 09:52:27 -170.553302 0.000000 BFGS: 97 09:52:27 -170.553302 0.000000 BFGS: 98 09:52:27 -170.553302 0.000000 BFGS: 99 09:52:27 -170.553302 0.000000 BFGS: 100 09:52:27 -170.553302 0.000000 BFGS: 101 09:52:27 -170.553302 0.000000 BFGS: 102 09:52:27 -170.553302 0.000000 BFGS: 103 09:52:27 -170.553302 0.000000 BFGS: 104 09:52:27 -170.553302 0.000000 BFGS: 105 09:52:27 -170.553302 0.000000 BFGS: 106 09:52:27 -170.553302 0.000000 BFGS: 107 09:52:27 -170.553302 0.000000 BFGS: 108 09:52:27 -170.553302 0.000000 BFGS: 109 09:52:27 -170.553302 0.000000 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