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: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_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 10:53:19 -168.548153 3.960228 BFGS: 1 10:53:19 -170.203118 2.007152 BFGS: 2 10:53:19 -170.247427 3.991992 BFGS: 3 10:53:19 -171.016561 5.158950 BFGS: 4 10:53:20 -171.686172 1.541123 BFGS: 5 10:53:20 -171.948799 1.085418 BFGS: 6 10:53:20 -172.123310 1.483330 BFGS: 7 10:53:20 -172.248096 0.801479 BFGS: 8 10:53:20 -172.332835 0.747953 BFGS: 9 10:53:21 -172.374058 0.506681 BFGS: 10 10:53:21 -172.407466 0.293147 BFGS: 11 10:53:21 -172.417105 0.287186 BFGS: 12 10:53:21 -172.431288 0.265151 BFGS: 13 10:53:21 -172.444011 0.190540 BFGS: 14 10:53:21 -172.449656 0.136683 BFGS: 15 10:53:21 -172.454039 0.148664 BFGS: 16 10:53:22 -172.457551 0.173665 BFGS: 17 10:53:22 -172.460437 0.117050 BFGS: 18 10:53:22 -172.461858 0.060764 BFGS: 19 10:53:22 -172.462659 0.067841 BFGS: 20 10:53:22 -172.463434 0.077803 BFGS: 21 10:53:22 -172.464346 0.080124 BFGS: 22 10:53:22 -172.465055 0.043871 BFGS: 23 10:53:23 -172.465449 0.040095 BFGS: 24 10:53:23 -172.465700 0.037959 BFGS: 25 10:53:23 -172.465895 0.036266 BFGS: 26 10:53:23 -172.466000 0.033464 BFGS: 27 10:53:23 -172.466086 0.029569 BFGS: 28 10:53:23 -172.466185 0.023480 BFGS: 29 10:53:23 -172.466275 0.020237 BFGS: 30 10:53:24 -172.466326 0.013329 BFGS: 31 10:53:24 -172.466352 0.009613 BFGS: 32 10:53:24 -172.466374 0.009348 BFGS: 33 10:53:24 -172.466397 0.011074 BFGS: 34 10:53:24 -172.466412 0.007651 BFGS: 35 10:53:24 -172.466419 0.004013 BFGS: 36 10:53:24 -172.466425 0.005097 BFGS: 37 10:53:25 -172.466431 0.007574 BFGS: 38 10:53:25 -172.466438 0.008004 BFGS: 39 10:53:25 -172.466442 0.005237 BFGS: 40 10:53:25 -172.466444 0.002663 BFGS: 41 10:53:25 -172.466446 0.002781 BFGS: 42 10:53:25 -172.466447 0.002547 BFGS: 43 10:53:25 -172.466448 0.001764 BFGS: 44 10:53:26 -172.466448 0.001258 BFGS: 45 10:53:26 -172.466448 0.001477 BFGS: 46 10:53:26 -172.466449 0.001759 BFGS: 47 10:53:26 -172.466449 0.001243 BFGS: 48 10:53:26 -172.466449 0.000413 BFGS: 49 10:53:26 -172.466449 0.000112 BFGS: 50 10:53:26 -172.466449 0.000125 BFGS: 51 10:53:27 -172.466449 0.000117 BFGS: 52 10:53:27 -172.466449 0.000085 BFGS: 53 10:53:27 -172.466449 0.000030 BFGS: 54 10:53:27 -172.466449 0.000010 BFGS: 55 10:53:27 -172.466449 0.000006 BFGS: 56 10:53:27 -172.466449 0.000003 BFGS: 57 10:53:27 -172.466449 0.000001 BFGS: 58 10:53:28 -172.466449 0.000001 BFGS: 59 10:53:28 -172.466449 0.000000 BFGS: 60 10:53:28 -172.466449 0.000000 BFGS: 61 10:53:28 -172.466449 0.000000 BFGS: 62 10:53:28 -172.466449 0.000000 BFGS: 63 10:53:28 -172.466449 0.000000 BFGS: 64 10:53:28 -172.466449 0.000000 BFGS: 65 10:53:29 -172.466449 0.000000 BFGS: 66 10:53:29 -172.466449 0.000000 BFGS: 67 10:53:29 -172.466449 0.000000 BFGS: 68 10:53:29 -172.466449 0.000000 BFGS: 69 10:53:29 -172.466449 0.000000 BFGS: 70 10:53:29 -172.466449 0.000000 BFGS: 71 10:53:29 -172.466449 0.000000 BFGS: 72 10:53:30 -172.466449 0.000000 BFGS: 73 10:53:30 -172.466449 0.000000 BFGS: 74 10:53:30 -172.466449 0.000000 BFGS: 75 10:53:30 -172.466449 0.000000 BFGS: 76 10:53:30 -172.466449 0.000000 BFGS: 77 10:53:30 -172.466449 0.000000 BFGS: 78 10:53:30 -172.466449 0.000000 BFGS: 79 10:53:31 -172.466449 0.000000 BFGS: 80 10:53:31 -172.466449 0.000000 BFGS: 81 10:53:31 -172.466449 0.000000 BFGS: 82 10:53:31 -172.466449 0.000000 BFGS: 83 10:53:31 -172.466449 0.000000 BFGS: 84 10:53:31 -172.466449 0.000000 Minimization converged after 84 steps. Maximum force component: 5.525071476719657e-09 eV/Angstrom Maximum stress component: 1.2617489909255423e-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 = [[0.00000000e+00 5.00000000e-01 6.72034121e-01] [5.00000000e-01 4.92806821e-35 3.27965879e-01] [7.42902442e-01 8.64003287e-01 2.20996363e-01] [2.57097558e-01 1.35996713e-01 2.20996363e-01] [8.64003287e-01 2.57097558e-01 7.79003637e-01] [1.35996713e-01 7.42902442e-01 7.79003637e-01] [3.01242994e-01 7.51165702e-01 3.01582232e-01] [6.98757006e-01 2.48834298e-01 3.01582232e-01] [7.51165702e-01 6.98757006e-01 6.98417768e-01] [2.48834298e-01 3.01242994e-01 6.98417768e-01] [9.80450745e-01 1.61388622e-01 2.74578039e-01] [1.95492548e-02 8.38611378e-01 2.74578039e-01] [1.61388622e-01 1.95492548e-02 7.25421961e-01] [8.38611378e-01 9.80450745e-01 7.25421961e-01] [4.27577806e-01 3.76971429e-01 2.43771665e-01] [5.72422194e-01 6.23028571e-01 2.43771665e-01] [3.76971429e-01 5.72422194e-01 7.56228335e-01] [6.23028571e-01 4.27577806e-01 7.56228335e-01] [1.44930383e-01 4.55353752e-01 1.61409942e-01] [8.55069617e-01 5.44646248e-01 1.61409942e-01] [4.55353752e-01 8.55069617e-01 8.38590058e-01] [5.44646248e-01 1.44930383e-01 8.38590058e-01]] cellpar = Cell([[9.403824645333737, 6.439332139487061e-19, 1.6877940331764266e-35], [-6.439332139487061e-19, 9.403824645333737, 2.938061371300266e-19], [-8.69522706464422e-36, 1.4768753531495796e-19, 4.82873273744137]]) forces = [[-9.27288703e-31 -6.67300178e-30 -2.48496066e-10] [-1.85457741e-30 7.60029049e-30 2.48496066e-10] [ 3.99957334e-09 5.40056049e-09 5.52507148e-09] [-3.99957334e-09 -5.40056049e-09 5.52507148e-09] [ 5.40056049e-09 -3.99957334e-09 -5.52507148e-09] [-5.40056049e-09 3.99957334e-09 -5.52507148e-09] [ 4.64149295e-09 -3.14755047e-09 7.55291604e-10] [-4.64149295e-09 3.14755047e-09 7.55291604e-10] [-3.14755047e-09 -4.64149295e-09 -7.55291604e-10] [ 3.14755047e-09 4.64149295e-09 -7.55291604e-10] [-2.71134938e-09 2.81849689e-10 4.78509326e-09] [ 2.71134938e-09 -2.81849689e-10 4.78509326e-09] [ 2.81849689e-10 2.71134938e-09 -4.78509326e-09] [-2.81849689e-10 -2.71134938e-09 -4.78509326e-09] [ 1.24259245e-09 -1.35416434e-09 6.86595220e-10] [-1.24259245e-09 1.35416434e-09 6.86595220e-10] [-1.35416434e-09 -1.24259245e-09 -6.86595220e-10] [ 1.35416434e-09 1.24259245e-09 -6.86595220e-10] [ 2.92620975e-09 5.78632448e-10 -1.68603726e-09] [-2.92620975e-09 -5.78632448e-10 -1.68603726e-09] [ 5.78632448e-10 -2.92620975e-09 1.68603726e-09] [-5.78632448e-10 2.92620975e-09 1.68603726e-09]] stress = [-1.87679627e-11 -1.87679627e-11 -1.26174899e-10 1.31838529e-27 6.94900676e-32 2.96769315e-46] energy per atom = -7.839384058035913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0