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: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuTa__MO_950828638160_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 10:54:59 -167.007312 1.697583 BFGS: 1 10:54:59 -167.262971 1.651986 BFGS: 2 10:54:59 -167.720812 1.539042 BFGS: 3 10:54:59 -168.097515 1.407250 BFGS: 4 10:54:59 -168.401146 1.263209 BFGS: 5 10:54:59 -168.642833 1.110734 BFGS: 6 10:54:59 -168.835170 0.953804 BFGS: 7 10:54:59 -168.990383 0.795552 BFGS: 8 10:54:59 -169.118583 0.637782 BFGS: 9 10:55:00 -169.226940 0.625071 BFGS: 10 10:55:00 -169.319861 0.592616 BFGS: 11 10:55:00 -169.399909 0.519498 BFGS: 12 10:55:00 -169.469241 0.416772 BFGS: 13 10:55:00 -169.532124 0.366934 BFGS: 14 10:55:00 -169.584629 0.364021 BFGS: 15 10:55:00 -169.644123 0.452374 BFGS: 16 10:55:00 -169.689642 0.452814 BFGS: 17 10:55:00 -169.725282 0.351065 BFGS: 18 10:55:00 -169.760038 0.286904 BFGS: 19 10:55:00 -169.789684 0.303259 BFGS: 20 10:55:01 -169.811043 0.307221 BFGS: 21 10:55:01 -169.833462 0.355358 BFGS: 22 10:55:01 -169.861907 0.336805 BFGS: 23 10:55:01 -169.891029 0.253682 BFGS: 24 10:55:01 -169.913230 0.229151 BFGS: 25 10:55:01 -169.924234 0.177765 BFGS: 26 10:55:01 -169.932147 0.206107 BFGS: 27 10:55:01 -169.942419 0.215253 BFGS: 28 10:55:01 -169.953632 0.212312 BFGS: 29 10:55:01 -169.967080 0.214922 BFGS: 30 10:55:01 -169.982210 0.229237 BFGS: 31 10:55:02 -169.996119 0.206076 BFGS: 32 10:55:02 -170.007662 0.172585 BFGS: 33 10:55:02 -170.020048 0.181694 BFGS: 34 10:55:02 -170.032687 0.196104 BFGS: 35 10:55:02 -170.045625 0.190725 BFGS: 36 10:55:02 -170.056156 0.149971 BFGS: 37 10:55:02 -170.061589 0.123892 BFGS: 38 10:55:02 -170.064998 0.110258 BFGS: 39 10:55:02 -170.068408 0.090440 BFGS: 40 10:55:02 -170.071511 0.069727 BFGS: 41 10:55:02 -170.073360 0.050686 BFGS: 42 10:55:03 -170.074157 0.044448 BFGS: 43 10:55:03 -170.074629 0.032275 BFGS: 44 10:55:03 -170.075007 0.025071 BFGS: 45 10:55:03 -170.075169 0.018976 BFGS: 46 10:55:03 -170.075232 0.015186 BFGS: 47 10:55:03 -170.075284 0.011808 BFGS: 48 10:55:03 -170.075351 0.012697 BFGS: 49 10:55:03 -170.075410 0.010964 BFGS: 50 10:55:03 -170.075451 0.011306 BFGS: 51 10:55:03 -170.075491 0.012272 BFGS: 52 10:55:03 -170.075548 0.012149 BFGS: 53 10:55:03 -170.075621 0.011712 BFGS: 54 10:55:04 -170.075686 0.009865 BFGS: 55 10:55:04 -170.075730 0.010523 BFGS: 56 10:55:04 -170.075761 0.009435 BFGS: 57 10:55:04 -170.075785 0.008678 BFGS: 58 10:55:04 -170.075802 0.008798 BFGS: 59 10:55:04 -170.075813 0.008032 BFGS: 60 10:55:04 -170.075822 0.005824 BFGS: 61 10:55:04 -170.075830 0.002863 BFGS: 62 10:55:04 -170.075834 0.002066 BFGS: 63 10:55:04 -170.075835 0.001237 BFGS: 64 10:55:04 -170.075835 0.001348 BFGS: 65 10:55:04 -170.075836 0.001340 BFGS: 66 10:55:05 -170.075836 0.001001 BFGS: 67 10:55:05 -170.075837 0.000641 BFGS: 68 10:55:05 -170.075837 0.000567 BFGS: 69 10:55:05 -170.075837 0.000524 BFGS: 70 10:55:05 -170.075837 0.000406 BFGS: 71 10:55:05 -170.075837 0.000248 BFGS: 72 10:55:05 -170.075837 0.000169 BFGS: 73 10:55:05 -170.075837 0.000098 BFGS: 74 10:55:05 -170.075837 0.000055 BFGS: 75 10:55:05 -170.075837 0.000027 BFGS: 76 10:55:05 -170.075837 0.000016 BFGS: 77 10:55:05 -170.075837 0.000013 BFGS: 78 10:55:06 -170.075837 0.000011 BFGS: 79 10:55:06 -170.075837 0.000008 BFGS: 80 10:55:06 -170.075837 0.000003 BFGS: 81 10:55:06 -170.075837 0.000001 BFGS: 82 10:55:06 -170.075837 0.000000 BFGS: 83 10:55:06 -170.075837 0.000000 BFGS: 84 10:55:06 -170.075837 0.000000 BFGS: 85 10:55:06 -170.075837 0.000000 BFGS: 86 10:55:06 -170.075837 0.000000 BFGS: 87 10:55:06 -170.075837 0.000000 BFGS: 88 10:55:06 -170.075837 0.000000 BFGS: 89 10:55:06 -170.075837 0.000000 BFGS: 90 10:55:07 -170.075837 0.000000 BFGS: 91 10:55:07 -170.075837 0.000000 BFGS: 92 10:55:07 -170.075837 0.000000 BFGS: 93 10:55:07 -170.075837 0.000000 BFGS: 94 10:55:07 -170.075837 0.000000 BFGS: 95 10:55:07 -170.075837 0.000000 BFGS: 96 10:55:07 -170.075837 0.000000 BFGS: 97 10:55:07 -170.075837 0.000000 BFGS: 98 10:55:07 -170.075837 0.000000 BFGS: 99 10:55:07 -170.075837 0.000000 BFGS: 100 10:55:07 -170.075837 0.000000 BFGS: 101 10:55:07 -170.075837 0.000000 BFGS: 102 10:55:07 -170.075837 0.000000 BFGS: 103 10:55:08 -170.075837 0.000000 BFGS: 104 10:55:08 -170.075837 0.000000 BFGS: 105 10:55:08 -170.075837 0.000000 BFGS: 106 10:55:08 -170.075837 0.000000 BFGS: 107 10:55:08 -170.075837 0.000000 BFGS: 108 10:55:08 -170.075837 0.000000 BFGS: 109 10:55:08 -170.075837 0.000000 BFGS: 110 10:55:08 -170.075837 0.000000 BFGS: 111 10:55:08 -170.075837 0.000000 BFGS: 112 10:55:08 -170.075837 0.000000 BFGS: 113 10:55:08 -170.075837 0.000000 Minimization converged after 113 steps. Maximum force component: 8.88544760793819e-09 eV/Angstrom Maximum stress component: 5.4975247058679115e-12 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 = [[4.11448805e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [7.35378054e-01 8.57661374e-01 2.50000000e-01] [2.64621946e-01 1.42338626e-01 2.50000000e-01] [8.57661374e-01 2.64621946e-01 7.50000000e-01] [1.42338626e-01 7.35378054e-01 7.50000000e-01] [2.99568457e-01 7.93171164e-01 2.50000000e-01] [7.00431543e-01 2.06828836e-01 2.50000000e-01] [7.93171164e-01 7.00431543e-01 7.50000000e-01] [2.06828836e-01 2.99568457e-01 7.50000000e-01] [9.90281668e-01 1.83848043e-01 2.50000000e-01] [9.71833174e-03 8.16151957e-01 2.50000000e-01] [1.83848043e-01 9.71833174e-03 7.50000000e-01] [8.16151957e-01 9.90281668e-01 7.50000000e-01] [4.53939568e-01 3.62476311e-01 2.50000000e-01] [5.46060432e-01 6.37523689e-01 2.50000000e-01] [3.62476311e-01 5.46060432e-01 7.50000000e-01] [6.37523689e-01 4.53939568e-01 7.50000000e-01] [1.76645705e-01 4.98945723e-01 2.50000000e-01] [8.23354295e-01 5.01054277e-01 2.50000000e-01] [4.98945723e-01 8.23354295e-01 7.50000000e-01] [5.01054277e-01 1.76645705e-01 7.50000000e-01]] cellpar = Cell([[9.361699049720642, 7.169569387085737e-18, 1.472177022001125e-35], [-7.169569387085737e-18, 9.361699049720642, 8.317973684714253e-19], [-1.3279992972294907e-35, 4.359387922359648e-19, 4.620418202422613]]) forces = [[ 2.53018636e-44 -8.30577537e-28 -8.80310639e-09] [-1.84626960e-30 8.30317905e-28 8.80310639e-09] [-4.68894063e-09 8.48760195e-10 5.63363497e-10] [ 4.68894063e-09 -8.48760195e-10 5.63363497e-10] [ 8.48760195e-10 4.68894063e-09 -5.63363497e-10] [-8.48760195e-10 -4.68894063e-09 -5.63363497e-10] [-1.12377419e-09 -1.31406540e-09 -8.40608441e-09] [ 1.12377419e-09 1.31406540e-09 -8.40608441e-09] [-1.31406540e-09 1.12377419e-09 8.40608441e-09] [ 1.31406540e-09 -1.12377419e-09 8.40608441e-09] [ 1.15153514e-09 1.04076702e-09 4.50567884e-09] [-1.15153514e-09 -1.04076702e-09 4.50567884e-09] [ 1.04076702e-09 -1.15153514e-09 -4.50567884e-09] [-1.04076702e-09 1.15153514e-09 -4.50567884e-09] [-3.86365811e-09 6.69559222e-10 -8.88544761e-09] [ 3.86365811e-09 -6.69559222e-10 -8.88544761e-09] [ 6.69559222e-10 3.86365811e-09 8.88544761e-09] [-6.69559222e-10 -3.86365811e-09 8.88544761e-09] [ 5.17827490e-09 -5.72646793e-09 6.25756081e-09] [-5.17827490e-09 5.72646793e-09 6.25756081e-09] [-5.72646793e-09 -5.17827490e-09 -6.25756081e-09] [ 5.72646793e-09 5.17827490e-09 -6.25756081e-09]] stress = [ 5.49752471e-12 5.49752471e-12 6.83526112e-13 8.71358166e-30 2.13720293e-34 -4.12982911e-46] energy per atom = -7.73071986004722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP22_81_g5h, while relaxed is A_tP22_84_c5j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.