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_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_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 12:04:13 -169.096114 1.415722 BFGS: 1 12:04:13 -169.226420 1.370581 BFGS: 2 12:04:14 -169.515087 1.256162 BFGS: 3 12:04:14 -169.760862 1.130027 BFGS: 4 12:04:14 -169.965973 0.997974 BFGS: 5 12:04:15 -170.134513 0.862855 BFGS: 6 12:04:15 -170.270849 0.732370 BFGS: 7 12:04:16 -170.379572 0.613378 BFGS: 8 12:04:16 -170.465379 0.488302 BFGS: 9 12:04:17 -170.532889 0.436614 BFGS: 10 12:04:18 -170.586464 0.401621 BFGS: 11 12:04:18 -170.630064 0.319010 BFGS: 12 12:04:19 -170.664250 0.221575 BFGS: 13 12:04:19 -170.684425 0.140607 BFGS: 14 12:04:20 -170.697786 0.107434 BFGS: 15 12:04:21 -170.702124 0.110497 BFGS: 16 12:04:21 -170.707045 0.094949 BFGS: 17 12:04:22 -170.712953 0.078257 BFGS: 18 12:04:22 -170.717768 0.099902 BFGS: 19 12:04:23 -170.720733 0.100850 BFGS: 20 12:04:23 -170.723647 0.104303 BFGS: 21 12:04:24 -170.728890 0.132885 BFGS: 22 12:04:25 -170.739070 0.171758 BFGS: 23 12:04:25 -170.756013 0.225364 BFGS: 24 12:04:26 -170.774973 0.256247 BFGS: 25 12:04:26 -170.797909 0.242110 BFGS: 26 12:04:27 -170.824107 0.290862 BFGS: 27 12:04:28 -170.852142 0.347718 BFGS: 28 12:04:28 -170.893341 0.342653 BFGS: 29 12:04:29 -170.925008 0.267330 BFGS: 30 12:04:30 -170.951041 0.300930 BFGS: 31 12:04:30 -170.967964 0.266308 BFGS: 32 12:04:31 -170.991556 0.191831 BFGS: 33 12:04:32 -171.025610 0.150272 BFGS: 34 12:04:33 -171.034119 0.144931 BFGS: 35 12:04:33 -171.040763 0.162472 BFGS: 36 12:04:34 -171.048190 0.157576 BFGS: 37 12:04:35 -171.056841 0.119576 BFGS: 38 12:04:36 -171.061691 0.077142 BFGS: 39 12:04:37 -171.063439 0.069590 BFGS: 40 12:04:38 -171.064387 0.058954 BFGS: 41 12:04:39 -171.065702 0.041550 BFGS: 42 12:04:40 -171.067111 0.036349 BFGS: 43 12:04:41 -171.068001 0.036867 BFGS: 44 12:04:42 -171.068384 0.036083 BFGS: 45 12:04:43 -171.068674 0.032004 BFGS: 46 12:04:44 -171.069059 0.029964 BFGS: 47 12:04:46 -171.069428 0.024909 BFGS: 48 12:04:47 -171.069649 0.018568 BFGS: 49 12:04:48 -171.069759 0.015645 BFGS: 50 12:04:49 -171.069846 0.013316 BFGS: 51 12:04:50 -171.069936 0.013342 BFGS: 52 12:04:51 -171.070002 0.011280 BFGS: 53 12:04:52 -171.070046 0.011245 BFGS: 54 12:04:53 -171.070096 0.014780 BFGS: 55 12:04:54 -171.070174 0.015973 BFGS: 56 12:04:55 -171.070265 0.011963 BFGS: 57 12:04:56 -171.070324 0.007695 BFGS: 58 12:04:57 -171.070346 0.006557 BFGS: 59 12:04:58 -171.070357 0.005642 BFGS: 60 12:04:59 -171.070373 0.005022 BFGS: 61 12:05:00 -171.070392 0.004923 BFGS: 62 12:05:01 -171.070407 0.006227 BFGS: 63 12:05:02 -171.070417 0.006145 BFGS: 64 12:05:03 -171.070425 0.004781 BFGS: 65 12:05:04 -171.070433 0.002618 BFGS: 66 12:05:04 -171.070439 0.001740 BFGS: 67 12:05:05 -171.070441 0.001628 BFGS: 68 12:05:06 -171.070441 0.001277 BFGS: 69 12:05:07 -171.070442 0.001044 BFGS: 70 12:05:08 -171.070442 0.000534 BFGS: 71 12:05:09 -171.070442 0.000330 BFGS: 72 12:05:09 -171.070442 0.000225 BFGS: 73 12:05:10 -171.070442 0.000175 BFGS: 74 12:05:11 -171.070443 0.000126 BFGS: 75 12:05:12 -171.070443 0.000089 BFGS: 76 12:05:13 -171.070443 0.000054 BFGS: 77 12:05:14 -171.070443 0.000032 BFGS: 78 12:05:15 -171.070443 0.000027 BFGS: 79 12:05:15 -171.070443 0.000022 BFGS: 80 12:05:16 -171.070443 0.000018 BFGS: 81 12:05:17 -171.070443 0.000012 BFGS: 82 12:05:18 -171.070443 0.000005 BFGS: 83 12:05:19 -171.070443 0.000004 BFGS: 84 12:05:20 -171.070443 0.000003 BFGS: 85 12:05:20 -171.070443 0.000001 BFGS: 86 12:05:21 -171.070443 0.000001 BFGS: 87 12:05:22 -171.070443 0.000000 BFGS: 88 12:05:23 -171.070443 0.000000 BFGS: 89 12:05:24 -171.070443 0.000000 BFGS: 90 12:05:25 -171.070443 0.000000 BFGS: 91 12:05:26 -171.070443 0.000000 BFGS: 92 12:05:27 -171.070443 0.000000 BFGS: 93 12:05:28 -171.070443 0.000000 BFGS: 94 12:05:28 -171.070443 0.000000 BFGS: 95 12:05:29 -171.070443 0.000000 BFGS: 96 12:05:30 -171.070443 0.000000 BFGS: 97 12:05:31 -171.070443 0.000000 BFGS: 98 12:05:32 -171.070443 0.000000 BFGS: 99 12:05:33 -171.070443 0.000000 BFGS: 100 12:05:34 -171.070443 0.000000 BFGS: 101 12:05:34 -171.070443 0.000000 BFGS: 102 12:05:35 -171.070443 0.000000 BFGS: 103 12:05:36 -171.070443 0.000000 BFGS: 104 12:05:37 -171.070443 0.000000 BFGS: 105 12:05:37 -171.070443 0.000000 BFGS: 106 12:05:38 -171.070443 0.000000 BFGS: 107 12:05:38 -171.070443 0.000000 BFGS: 108 12:05:39 -171.070443 0.000000 BFGS: 109 12:05:39 -171.070443 0.000000 BFGS: 110 12:05:40 -171.070443 0.000000 BFGS: 111 12:05:40 -171.070443 0.000000 BFGS: 112 12:05:41 -171.070443 0.000000 BFGS: 113 12:05:42 -171.070443 0.000000 BFGS: 114 12:05:42 -171.070443 0.000000 BFGS: 115 12:05:43 -171.070443 0.000000 BFGS: 116 12:05:44 -171.070443 0.000000 BFGS: 117 12:05:44 -171.070443 0.000000 BFGS: 118 12:05:45 -171.070443 0.000000 BFGS: 119 12:05:45 -171.070443 0.000000 BFGS: 120 12:05:46 -171.070443 0.000000 BFGS: 121 12:05:46 -171.070443 0.000000 BFGS: 122 12:05:47 -171.070443 0.000000 BFGS: 123 12:05:47 -171.070443 0.000000 BFGS: 124 12:05:48 -171.070443 0.000000 Minimization converged after 124 steps. Maximum force component: 8.485416808993159e-09 eV/Angstrom Maximum stress component: 1.255334482736097e-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 0.75 ] [0.5 0. 0.25 ] [0.73721106 0.86550344 0.25 ] [0.26278894 0.13449656 0.25 ] [0.86550344 0.26278894 0.75 ] [0.13449656 0.73721106 0.75 ] [0.30056798 0.79442957 0.25 ] [0.69943202 0.20557043 0.25 ] [0.79442957 0.69943202 0.75 ] [0.20557043 0.30056798 0.75 ] [0.986467 0.16225719 0.25 ] [0.013533 0.83774281 0.25 ] [0.16225719 0.013533 0.75 ] [0.83774281 0.986467 0.75 ] [0.44432302 0.36260249 0.25 ] [0.55567698 0.63739751 0.25 ] [0.36260249 0.55567698 0.75 ] [0.63739751 0.44432302 0.75 ] [0.1671859 0.50614398 0.25 ] [0.8328141 0.49385602 0.25 ] [0.50614398 0.8328141 0.75 ] [0.49385602 0.1671859 0.75 ]] cellpar = Cell([[9.403701822569715, 7.309480360687519e-18, 1.0091517855460734e-36], [-7.309480360687544e-18, 9.403701822569717, -2.714053580730229e-18], [-1.3279742543450922e-35, -1.4264558302856495e-18, 4.613872138592277]]) forces = [[-1.15909574e-30 9.26419404e-29 -2.99650405e-10] [-3.70910637e-30 -9.26419404e-29 2.99650405e-10] [-2.48509467e-09 2.57587534e-10 -2.32528888e-09] [ 2.48509467e-09 -2.57587534e-10 -2.32528888e-09] [ 2.57587534e-10 2.48509467e-09 2.32528888e-09] [-2.57587534e-10 -2.48509467e-09 2.32528888e-09] [-2.31500718e-09 8.48541681e-09 -3.34393720e-09] [ 2.31500718e-09 -8.48541681e-09 -3.34393720e-09] [ 8.48541681e-09 2.31500718e-09 3.34393720e-09] [-8.48541681e-09 -2.31500718e-09 3.34393720e-09] [ 3.67712830e-09 -3.30207708e-09 -2.71319467e-10] [-3.67712830e-09 3.30207708e-09 -2.71319467e-10] [-3.30207708e-09 -3.67712830e-09 2.71319467e-10] [ 3.30207708e-09 3.67712830e-09 2.71319467e-10] [-4.86094471e-09 4.09402272e-09 -3.16170429e-09] [ 4.86094471e-09 -4.09402272e-09 -3.16170429e-09] [ 4.09402272e-09 4.86094471e-09 3.16170429e-09] [-4.09402272e-09 -4.86094471e-09 3.16170429e-09] [-4.57410485e-09 -1.95439703e-09 -4.47225347e-10] [ 4.57410485e-09 1.95439703e-09 -4.47225347e-10] [-1.95439703e-09 4.57410485e-09 4.47225347e-10] [ 1.95439703e-09 -4.57410485e-09 4.47225347e-10]] stress = [-2.68529756e-11 -2.68529756e-11 -1.25533448e-10 -4.72091831e-29 9.68791817e-48 -8.92077804e-33] energy per atom = -7.77592920589964 =============================================== 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.