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 17:34:15 -167.007312 1.6976 BFGS: 1 17:34:16 -167.262971 1.6520 BFGS: 2 17:34:16 -167.720812 1.5390 BFGS: 3 17:34:16 -168.097515 1.4072 BFGS: 4 17:34:16 -168.401146 1.2632 BFGS: 5 17:34:16 -168.642833 1.1107 BFGS: 6 17:34:16 -168.835170 0.9538 BFGS: 7 17:34:16 -168.990383 0.7956 BFGS: 8 17:34:16 -169.118583 0.6378 BFGS: 9 17:34:16 -169.226940 0.6251 BFGS: 10 17:34:16 -169.319861 0.5926 BFGS: 11 17:34:16 -169.399909 0.5195 BFGS: 12 17:34:16 -169.469241 0.4168 BFGS: 13 17:34:16 -169.532124 0.3669 BFGS: 14 17:34:16 -169.584629 0.3640 BFGS: 15 17:34:16 -169.644123 0.4524 BFGS: 16 17:34:16 -169.689642 0.4528 BFGS: 17 17:34:16 -169.725282 0.3511 BFGS: 18 17:34:16 -169.760038 0.2869 BFGS: 19 17:34:16 -169.789684 0.3033 BFGS: 20 17:34:16 -169.811043 0.3072 BFGS: 21 17:34:16 -169.833462 0.3554 BFGS: 22 17:34:16 -169.861907 0.3368 BFGS: 23 17:34:16 -169.891029 0.2537 BFGS: 24 17:34:16 -169.913230 0.2292 BFGS: 25 17:34:16 -169.924234 0.1778 BFGS: 26 17:34:16 -169.932147 0.2061 BFGS: 27 17:34:16 -169.942419 0.2153 BFGS: 28 17:34:16 -169.953632 0.2123 BFGS: 29 17:34:16 -169.967080 0.2149 BFGS: 30 17:34:16 -169.982210 0.2292 BFGS: 31 17:34:16 -169.996119 0.2061 BFGS: 32 17:34:16 -170.007662 0.1726 BFGS: 33 17:34:16 -170.020048 0.1817 BFGS: 34 17:34:16 -170.032687 0.1961 BFGS: 35 17:34:16 -170.045625 0.1907 BFGS: 36 17:34:16 -170.056156 0.1500 BFGS: 37 17:34:16 -170.061589 0.1239 BFGS: 38 17:34:16 -170.064998 0.1103 BFGS: 39 17:34:16 -170.068408 0.0904 BFGS: 40 17:34:16 -170.071511 0.0697 BFGS: 41 17:34:16 -170.073360 0.0507 BFGS: 42 17:34:16 -170.074157 0.0444 BFGS: 43 17:34:16 -170.074629 0.0323 BFGS: 44 17:34:16 -170.075007 0.0251 BFGS: 45 17:34:16 -170.075169 0.0190 BFGS: 46 17:34:16 -170.075232 0.0152 BFGS: 47 17:34:16 -170.075284 0.0118 BFGS: 48 17:34:16 -170.075351 0.0127 BFGS: 49 17:34:16 -170.075410 0.0110 BFGS: 50 17:34:16 -170.075451 0.0113 BFGS: 51 17:34:16 -170.075491 0.0123 BFGS: 52 17:34:16 -170.075548 0.0121 BFGS: 53 17:34:16 -170.075621 0.0117 BFGS: 54 17:34:16 -170.075686 0.0099 BFGS: 55 17:34:16 -170.075730 0.0105 BFGS: 56 17:34:16 -170.075761 0.0094 BFGS: 57 17:34:16 -170.075785 0.0087 BFGS: 58 17:34:16 -170.075802 0.0088 BFGS: 59 17:34:16 -170.075813 0.0080 BFGS: 60 17:34:16 -170.075822 0.0058 BFGS: 61 17:34:16 -170.075830 0.0029 BFGS: 62 17:34:16 -170.075834 0.0021 BFGS: 63 17:34:16 -170.075835 0.0012 BFGS: 64 17:34:16 -170.075835 0.0013 BFGS: 65 17:34:16 -170.075836 0.0013 BFGS: 66 17:34:16 -170.075836 0.0010 BFGS: 67 17:34:16 -170.075837 0.0006 BFGS: 68 17:34:16 -170.075837 0.0006 BFGS: 69 17:34:16 -170.075837 0.0005 BFGS: 70 17:34:16 -170.075837 0.0004 BFGS: 71 17:34:16 -170.075837 0.0002 BFGS: 72 17:34:16 -170.075837 0.0002 BFGS: 73 17:34:16 -170.075837 0.0001 BFGS: 74 17:34:16 -170.075837 0.0001 BFGS: 75 17:34:16 -170.075837 0.0000 BFGS: 76 17:34:16 -170.075837 0.0000 BFGS: 77 17:34:16 -170.075837 0.0000 BFGS: 78 17:34:16 -170.075837 0.0000 BFGS: 79 17:34:16 -170.075837 0.0000 BFGS: 80 17:34:16 -170.075837 0.0000 BFGS: 81 17:34:16 -170.075837 0.0000 BFGS: 82 17:34:16 -170.075837 0.0000 BFGS: 83 17:34:16 -170.075837 0.0000 BFGS: 84 17:34:16 -170.075837 0.0000 BFGS: 85 17:34:16 -170.075837 0.0000 BFGS: 86 17:34:16 -170.075837 0.0000 BFGS: 87 17:34:16 -170.075837 0.0000 BFGS: 88 17:34:16 -170.075837 0.0000 BFGS: 89 17:34:16 -170.075837 0.0000 BFGS: 90 17:34:16 -170.075837 0.0000 BFGS: 91 17:34:16 -170.075837 0.0000 BFGS: 92 17:34:16 -170.075837 0.0000 BFGS: 93 17:34:16 -170.075837 0.0000 BFGS: 94 17:34:16 -170.075837 0.0000 BFGS: 95 17:34:16 -170.075837 0.0000 BFGS: 96 17:34:16 -170.075837 0.0000 BFGS: 97 17:34:16 -170.075837 0.0000 BFGS: 98 17:34:16 -170.075837 0.0000 BFGS: 99 17:34:16 -170.075837 0.0000 BFGS: 100 17:34:16 -170.075837 0.0000 BFGS: 101 17:34:16 -170.075837 0.0000 BFGS: 102 17:34:16 -170.075837 0.0000 BFGS: 103 17:34:16 -170.075837 0.0000 BFGS: 104 17:34:16 -170.075837 0.0000 BFGS: 105 17:34:16 -170.075837 0.0000 BFGS: 106 17:34:17 -170.075837 0.0000 BFGS: 107 17:34:17 -170.075837 0.0000 BFGS: 108 17:34:17 -170.075837 0.0000 BFGS: 109 17:34:17 -170.075837 0.0000 BFGS: 110 17:34:17 -170.075837 0.0000 BFGS: 111 17:34:17 -170.075837 0.0000 BFGS: 112 17:34:17 -170.075837 0.0000 BFGS: 113 17:34:17 -170.075837 0.0000 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.