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_002 ==== 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 -169.096114 1.415722 BFGS: 1 16:48:17 -169.226420 1.370581 BFGS: 2 16:48:17 -169.515087 1.256162 BFGS: 3 16:48:17 -169.760862 1.130027 BFGS: 4 16:48:18 -169.965973 0.997974 BFGS: 5 16:48:18 -170.134513 0.862855 BFGS: 6 16:48:18 -170.270849 0.732370 BFGS: 7 16:48:19 -170.379572 0.613378 BFGS: 8 16:48:19 -170.465379 0.488302 BFGS: 9 16:48:19 -170.532889 0.436614 BFGS: 10 16:48:19 -170.586464 0.401621 BFGS: 11 16:48:19 -170.630064 0.319010 BFGS: 12 16:48:19 -170.664250 0.221575 BFGS: 13 16:48:20 -170.684425 0.140607 BFGS: 14 16:48:20 -170.697786 0.107434 BFGS: 15 16:48:20 -170.702124 0.110497 BFGS: 16 16:48:20 -170.707045 0.094949 BFGS: 17 16:48:20 -170.712953 0.078257 BFGS: 18 16:48:20 -170.717768 0.099902 BFGS: 19 16:48:20 -170.720733 0.100850 BFGS: 20 16:48:21 -170.723647 0.104303 BFGS: 21 16:48:21 -170.728890 0.132885 BFGS: 22 16:48:21 -170.739070 0.171758 BFGS: 23 16:48:21 -170.756013 0.225364 BFGS: 24 16:48:22 -170.774973 0.256247 BFGS: 25 16:48:22 -170.797909 0.242110 BFGS: 26 16:48:22 -170.824107 0.290862 BFGS: 27 16:48:22 -170.852142 0.347718 BFGS: 28 16:48:22 -170.893341 0.342653 BFGS: 29 16:48:22 -170.925008 0.267330 BFGS: 30 16:48:22 -170.951041 0.300930 BFGS: 31 16:48:22 -170.967964 0.266308 BFGS: 32 16:48:22 -170.991556 0.191831 BFGS: 33 16:48:22 -171.025610 0.150272 BFGS: 34 16:48:22 -171.034119 0.144931 BFGS: 35 16:48:22 -171.040763 0.162472 BFGS: 36 16:48:23 -171.048190 0.157576 BFGS: 37 16:48:23 -171.056841 0.119576 BFGS: 38 16:48:23 -171.061691 0.077142 BFGS: 39 16:48:23 -171.063439 0.069590 BFGS: 40 16:48:23 -171.064387 0.058954 BFGS: 41 16:48:23 -171.065702 0.041550 BFGS: 42 16:48:23 -171.067111 0.036349 BFGS: 43 16:48:23 -171.068001 0.036867 BFGS: 44 16:48:23 -171.068384 0.036083 BFGS: 45 16:48:23 -171.068674 0.032004 BFGS: 46 16:48:23 -171.069059 0.029964 BFGS: 47 16:48:23 -171.069428 0.024909 BFGS: 48 16:48:23 -171.069649 0.018568 BFGS: 49 16:48:23 -171.069759 0.015645 BFGS: 50 16:48:23 -171.069846 0.013316 BFGS: 51 16:48:23 -171.069936 0.013342 BFGS: 52 16:48:23 -171.070002 0.011280 BFGS: 53 16:48:23 -171.070046 0.011245 BFGS: 54 16:48:23 -171.070096 0.014780 BFGS: 55 16:48:23 -171.070174 0.015973 BFGS: 56 16:48:24 -171.070265 0.011963 BFGS: 57 16:48:24 -171.070324 0.007695 BFGS: 58 16:48:24 -171.070346 0.006557 BFGS: 59 16:48:24 -171.070357 0.005642 BFGS: 60 16:48:24 -171.070373 0.005022 BFGS: 61 16:48:24 -171.070392 0.004923 BFGS: 62 16:48:24 -171.070407 0.006227 BFGS: 63 16:48:24 -171.070417 0.006145 BFGS: 64 16:48:24 -171.070425 0.004781 BFGS: 65 16:48:24 -171.070433 0.002618 BFGS: 66 16:48:24 -171.070439 0.001740 BFGS: 67 16:48:24 -171.070441 0.001628 BFGS: 68 16:48:24 -171.070441 0.001277 BFGS: 69 16:48:24 -171.070442 0.001044 BFGS: 70 16:48:24 -171.070442 0.000534 BFGS: 71 16:48:24 -171.070442 0.000330 BFGS: 72 16:48:24 -171.070442 0.000225 BFGS: 73 16:48:24 -171.070442 0.000175 BFGS: 74 16:48:24 -171.070443 0.000126 BFGS: 75 16:48:24 -171.070443 0.000089 BFGS: 76 16:48:24 -171.070443 0.000054 BFGS: 77 16:48:25 -171.070443 0.000032 BFGS: 78 16:48:25 -171.070443 0.000027 BFGS: 79 16:48:25 -171.070443 0.000022 BFGS: 80 16:48:25 -171.070443 0.000018 BFGS: 81 16:48:25 -171.070443 0.000012 BFGS: 82 16:48:25 -171.070443 0.000005 BFGS: 83 16:48:25 -171.070443 0.000004 BFGS: 84 16:48:25 -171.070443 0.000003 BFGS: 85 16:48:25 -171.070443 0.000001 BFGS: 86 16:48:25 -171.070443 0.000001 BFGS: 87 16:48:25 -171.070443 0.000000 BFGS: 88 16:48:25 -171.070443 0.000000 BFGS: 89 16:48:25 -171.070443 0.000000 BFGS: 90 16:48:25 -171.070443 0.000000 BFGS: 91 16:48:25 -171.070443 0.000000 BFGS: 92 16:48:25 -171.070443 0.000000 BFGS: 93 16:48:25 -171.070443 0.000000 BFGS: 94 16:48:25 -171.070443 0.000000 BFGS: 95 16:48:25 -171.070443 0.000000 BFGS: 96 16:48:25 -171.070443 0.000000 BFGS: 97 16:48:26 -171.070443 0.000000 BFGS: 98 16:48:26 -171.070443 0.000000 BFGS: 99 16:48:26 -171.070443 0.000000 BFGS: 100 16:48:26 -171.070443 0.000000 BFGS: 101 16:48:26 -171.070443 0.000000 BFGS: 102 16:48:26 -171.070443 0.000000 BFGS: 103 16:48:26 -171.070443 0.000000 BFGS: 104 16:48:26 -171.070443 0.000000 BFGS: 105 16:48:26 -171.070443 0.000000 BFGS: 106 16:48:26 -171.070443 0.000000 BFGS: 107 16:48:26 -171.070443 0.000000 BFGS: 108 16:48:26 -171.070443 0.000000 BFGS: 109 16:48:26 -171.070443 0.000000 BFGS: 110 16:48:26 -171.070443 0.000000 BFGS: 111 16:48:26 -171.070443 0.000000 BFGS: 112 16:48:26 -171.070443 0.000000 BFGS: 113 16:48:26 -171.070443 0.000000 BFGS: 114 16:48:26 -171.070443 0.000000 BFGS: 115 16:48:26 -171.070443 0.000000 BFGS: 116 16:48:26 -171.070443 0.000000 BFGS: 117 16:48:26 -171.070443 0.000000 BFGS: 118 16:48:27 -171.070443 0.000000 BFGS: 119 16:48:27 -171.070443 0.000000 BFGS: 120 16:48:27 -171.070443 0.000000 BFGS: 121 16:48:27 -171.070443 0.000000 BFGS: 122 16:48:27 -171.070443 0.000000 BFGS: 123 16:48:27 -171.070443 0.000000 BFGS: 124 16:48:27 -171.070443 0.000000 Minimization converged after 124 steps. Maximum force component: 8.485417563367481e-09 eV/Angstrom Maximum stress component: 1.2553331085727728e-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 = [[4.91533223e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [7.37211059e-01 8.65503442e-01 2.50000000e-01] [2.62788941e-01 1.34496558e-01 2.50000000e-01] [8.65503442e-01 2.62788941e-01 7.50000000e-01] [1.34496558e-01 7.37211059e-01 7.50000000e-01] [3.00567981e-01 7.94429570e-01 2.50000000e-01] [6.99432019e-01 2.05570430e-01 2.50000000e-01] [7.94429570e-01 6.99432019e-01 7.50000000e-01] [2.05570430e-01 3.00567981e-01 7.50000000e-01] [9.86467003e-01 1.62257193e-01 2.50000000e-01] [1.35329974e-02 8.37742807e-01 2.50000000e-01] [1.62257193e-01 1.35329974e-02 7.50000000e-01] [8.37742807e-01 9.86467003e-01 7.50000000e-01] [4.44323024e-01 3.62602494e-01 2.50000000e-01] [5.55676976e-01 6.37397506e-01 2.50000000e-01] [3.62602494e-01 5.55676976e-01 7.50000000e-01] [6.37397506e-01 4.44323024e-01 7.50000000e-01] [1.67185895e-01 5.06143975e-01 2.50000000e-01] [8.32814105e-01 4.93856025e-01 2.50000000e-01] [5.06143975e-01 8.32814105e-01 7.50000000e-01] [4.93856025e-01 1.67185895e-01 7.50000000e-01]] cellpar = Cell([[9.403701822569715, -5.884594450869283e-18, 7.678426600631023e-36], [5.884594450869286e-18, 9.403701822569717, 5.876804954570732e-18], [-2.448555538057696e-35, 3.0699414393026834e-18, 4.613872138592277]]) forces = [[ 1.59023617e-45 -1.99380077e-28 -2.99652029e-10] [-9.27276592e-31 1.97525524e-28 2.99652029e-10] [-2.48508996e-09 2.57589477e-10 -2.32528399e-09] [ 2.48508996e-09 -2.57589477e-10 -2.32528399e-09] [ 2.57589477e-10 2.48508996e-09 2.32528399e-09] [-2.57589477e-10 -2.48508996e-09 2.32528399e-09] [-2.31500386e-09 8.48541756e-09 -3.34393258e-09] [ 2.31500386e-09 -8.48541756e-09 -3.34393258e-09] [ 8.48541756e-09 2.31500386e-09 3.34393258e-09] [-8.48541756e-09 -2.31500386e-09 3.34393258e-09] [ 3.67713024e-09 -3.30207417e-09 -2.71318502e-10] [-3.67713024e-09 3.30207417e-09 -2.71318502e-10] [-3.30207417e-09 -3.67713024e-09 2.71318502e-10] [ 3.30207417e-09 3.67713024e-09 2.71318502e-10] [-4.86094537e-09 4.09401663e-09 -3.16169826e-09] [ 4.86094537e-09 -4.09401663e-09 -3.16169826e-09] [ 4.09401663e-09 4.86094537e-09 3.16169826e-09] [-4.09401663e-09 -4.86094537e-09 3.16169826e-09] [-4.57410614e-09 -1.95439469e-09 -4.47219969e-10] [ 4.57410614e-09 1.95439469e-09 -4.47219969e-10] [-1.95439469e-09 4.57410614e-09 4.47219969e-10] [ 1.95439469e-09 -4.57410614e-09 4.47219969e-10]] stress = [-2.68528972e-11 -2.68528972e-11 -1.25533311e-10 9.91835160e-29 -1.13636028e-33 3.97878446e-46] energy per atom = -7.775929205899638 =============================================== 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.