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 16:48:16 -168.521616 1.505064 BFGS: 1 16:48:16 -168.654368 1.453162 BFGS: 2 16:48:16 -168.943318 1.334567 BFGS: 3 16:48:16 -169.187256 1.210200 BFGS: 4 16:48:16 -169.390741 1.080418 BFGS: 5 16:48:16 -169.558516 0.946624 BFGS: 6 16:48:16 -169.695566 0.810195 BFGS: 7 16:48:16 -169.806899 0.672458 BFGS: 8 16:48:16 -169.897268 0.534666 BFGS: 9 16:48:16 -169.970892 0.449081 BFGS: 10 16:48:16 -170.031233 0.432310 BFGS: 11 16:48:16 -170.080827 0.390968 BFGS: 12 16:48:16 -170.121128 0.303003 BFGS: 13 16:48:16 -170.148439 0.205011 BFGS: 14 16:48:16 -170.162425 0.199126 BFGS: 15 16:48:16 -170.171774 0.185406 BFGS: 16 16:48:16 -170.175184 0.190406 BFGS: 17 16:48:16 -170.180388 0.194105 BFGS: 18 16:48:16 -170.187725 0.196426 BFGS: 19 16:48:16 -170.195816 0.195145 BFGS: 20 16:48:16 -170.202021 0.181504 BFGS: 21 16:48:16 -170.207730 0.153961 BFGS: 22 16:48:16 -170.232475 1.045229 BFGS: 23 16:48:17 -170.333000 1.383651 BFGS: 24 16:48:17 -170.452791 0.431808 BFGS: 25 16:48:17 -170.472125 0.386624 BFGS: 26 16:48:17 -170.490182 0.305187 BFGS: 27 16:48:17 -170.498808 0.235352 BFGS: 28 16:48:17 -170.505942 0.193816 BFGS: 29 16:48:17 -170.511132 0.197895 BFGS: 30 16:48:17 -170.519771 0.193677 BFGS: 31 16:48:17 -170.525886 0.176358 BFGS: 32 16:48:17 -170.532885 0.125263 BFGS: 33 16:48:17 -170.536669 0.083123 BFGS: 34 16:48:17 -170.540065 0.075112 BFGS: 35 16:48:17 -170.542908 0.081779 BFGS: 36 16:48:17 -170.546149 0.075005 BFGS: 37 16:48:17 -170.548495 0.056871 BFGS: 38 16:48:17 -170.549675 0.058482 BFGS: 39 16:48:17 -170.550311 0.049611 BFGS: 40 16:48:17 -170.550970 0.039567 BFGS: 41 16:48:17 -170.551682 0.041814 BFGS: 42 16:48:17 -170.552210 0.035922 BFGS: 43 16:48:17 -170.552524 0.027409 BFGS: 44 16:48:17 -170.552757 0.018726 BFGS: 45 16:48:17 -170.552944 0.014140 BFGS: 46 16:48:17 -170.553053 0.013896 BFGS: 47 16:48:17 -170.553108 0.012169 BFGS: 48 16:48:17 -170.553152 0.009464 BFGS: 49 16:48:17 -170.553206 0.009601 BFGS: 50 16:48:17 -170.553250 0.007127 BFGS: 51 16:48:17 -170.553271 0.005013 BFGS: 52 16:48:17 -170.553280 0.004445 BFGS: 53 16:48:17 -170.553288 0.003869 BFGS: 54 16:48:17 -170.553295 0.002802 BFGS: 55 16:48:17 -170.553298 0.001867 BFGS: 56 16:48:17 -170.553299 0.001496 BFGS: 57 16:48:17 -170.553300 0.001180 BFGS: 58 16:48:17 -170.553300 0.001150 BFGS: 59 16:48:17 -170.553301 0.001125 BFGS: 60 16:48:17 -170.553301 0.001112 BFGS: 61 16:48:17 -170.553301 0.001102 BFGS: 62 16:48:17 -170.553301 0.001079 BFGS: 63 16:48:17 -170.553301 0.001027 BFGS: 64 16:48:17 -170.553302 0.000936 BFGS: 65 16:48:17 -170.553302 0.000826 BFGS: 66 16:48:17 -170.553302 0.000700 BFGS: 67 16:48:17 -170.553302 0.000520 BFGS: 68 16:48:17 -170.553302 0.000321 BFGS: 69 16:48:17 -170.553302 0.000302 BFGS: 70 16:48:17 -170.553302 0.000317 BFGS: 71 16:48:17 -170.553302 0.000293 BFGS: 72 16:48:17 -170.553302 0.000216 BFGS: 73 16:48:17 -170.553302 0.000135 BFGS: 74 16:48:17 -170.553302 0.000076 BFGS: 75 16:48:17 -170.553302 0.000043 BFGS: 76 16:48:17 -170.553302 0.000035 BFGS: 77 16:48:17 -170.553302 0.000034 BFGS: 78 16:48:17 -170.553302 0.000032 BFGS: 79 16:48:17 -170.553302 0.000022 BFGS: 80 16:48:17 -170.553302 0.000019 BFGS: 81 16:48:17 -170.553302 0.000014 BFGS: 82 16:48:17 -170.553302 0.000006 BFGS: 83 16:48:17 -170.553302 0.000003 BFGS: 84 16:48:17 -170.553302 0.000002 BFGS: 85 16:48:17 -170.553302 0.000001 BFGS: 86 16:48:18 -170.553302 0.000001 BFGS: 87 16:48:18 -170.553302 0.000001 BFGS: 88 16:48:18 -170.553302 0.000001 BFGS: 89 16:48:18 -170.553302 0.000001 BFGS: 90 16:48:18 -170.553302 0.000000 BFGS: 91 16:48:18 -170.553302 0.000000 BFGS: 92 16:48:18 -170.553302 0.000000 BFGS: 93 16:48:18 -170.553302 0.000000 BFGS: 94 16:48:18 -170.553302 0.000000 BFGS: 95 16:48:18 -170.553302 0.000000 BFGS: 96 16:48:18 -170.553302 0.000000 BFGS: 97 16:48:18 -170.553302 0.000000 BFGS: 98 16:48:18 -170.553302 0.000000 BFGS: 99 16:48:18 -170.553302 0.000000 BFGS: 100 16:48:19 -170.553302 0.000000 BFGS: 101 16:48:19 -170.553302 0.000000 BFGS: 102 16:48:19 -170.553302 0.000000 BFGS: 103 16:48:19 -170.553302 0.000000 BFGS: 104 16:48:19 -170.553302 0.000000 BFGS: 105 16:48:19 -170.553302 0.000000 BFGS: 106 16:48:19 -170.553302 0.000000 BFGS: 107 16:48:19 -170.553302 0.000000 BFGS: 108 16:48:19 -170.553302 0.000000 BFGS: 109 16:48:19 -170.553302 0.000000 Minimization converged after 109 steps. Maximum force component: 8.353986044595805e-09 eV/Angstrom Maximum stress component: 1.169486941292478e-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 = [[3.29898507e-34 5.00000000e-01 6.70863198e-01] [5.00000000e-01 2.46376839e-34 3.29136802e-01] [7.34187662e-01 8.74558577e-01 2.19864782e-01] [2.65812338e-01 1.25441423e-01 2.19864782e-01] [8.74558577e-01 2.65812338e-01 7.80135218e-01] [1.25441423e-01 7.34187662e-01 7.80135218e-01] [2.95232820e-01 7.88596313e-01 2.74473495e-01] [7.04767180e-01 2.11403687e-01 2.74473495e-01] [7.88596313e-01 7.04767180e-01 7.25526505e-01] [2.11403687e-01 2.95232820e-01 7.25526505e-01] [9.89521667e-01 1.62482746e-01 2.65955321e-01] [1.04783333e-02 8.37517254e-01 2.65955321e-01] [1.62482746e-01 1.04783333e-02 7.34044679e-01] [8.37517254e-01 9.89521667e-01 7.34044679e-01] [4.47224344e-01 3.59621839e-01 2.57068583e-01] [5.52775656e-01 6.40378161e-01 2.57068583e-01] [3.59621839e-01 5.52775656e-01 7.42931417e-01] [6.40378161e-01 4.47224344e-01 7.42931417e-01] [1.63410892e-01 4.87747114e-01 2.03755411e-01] [8.36589108e-01 5.12252886e-01 2.03755411e-01] [4.87747114e-01 8.36589108e-01 7.96244589e-01] [5.12252886e-01 1.63410892e-01 7.96244589e-01]] cellpar = Cell([[9.340714924069133, 7.329773419082498e-18, 1.8421567065179257e-37], [-7.329773419082492e-18, 9.340714924069133, 2.3193854585074425e-20], [-6.846064998487134e-36, 1.2008597740538348e-20, 4.662702038431933]]) forces = [[-3.45399601e-31 1.91194798e-29 7.42371753e-09] [ 1.08999572e-44 -1.91194798e-29 -7.42371753e-09] [ 3.26315720e-09 3.36631947e-09 4.20281642e-09] [-3.26315720e-09 -3.36631947e-09 4.20281642e-09] [ 3.36631947e-09 -3.26315720e-09 -4.20281642e-09] [-3.36631947e-09 3.26315720e-09 -4.20281642e-09] [-1.42397216e-09 -1.83674709e-09 5.35746353e-09] [ 1.42397216e-09 1.83674709e-09 5.35746353e-09] [-1.83674709e-09 1.42397216e-09 -5.35746353e-09] [ 1.83674709e-09 -1.42397216e-09 -5.35746353e-09] [-5.46028408e-09 6.90459221e-09 -3.38049559e-09] [ 5.46028408e-09 -6.90459221e-09 -3.38049559e-09] [ 6.90459221e-09 5.46028408e-09 3.38049559e-09] [-6.90459221e-09 -5.46028408e-09 3.38049559e-09] [-2.04999183e-09 -1.30964096e-09 8.35398604e-09] [ 2.04999183e-09 1.30964096e-09 8.35398604e-09] [-1.30964096e-09 2.04999183e-09 -8.35398604e-09] [ 1.30964096e-09 -2.04999183e-09 -8.35398604e-09] [ 7.43067372e-10 -3.85591599e-09 -9.07952497e-10] [-7.43067372e-10 3.85591599e-09 -9.07952497e-10] [-3.85591599e-09 -7.43067372e-10 9.07952497e-10] [ 3.85591599e-09 7.43067372e-10 9.07952497e-10]] stress = [-6.64785855e-12 -6.64785855e-12 1.16948694e-10 -2.46532589e-29 -5.25471008e-47 -6.79438171e-46] energy per atom = -7.752422830105624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0