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 17:35:03 -168.548153 3.9602 BFGS: 1 17:35:03 -170.203118 2.0072 BFGS: 2 17:35:04 -170.247427 3.9920 BFGS: 3 17:35:04 -171.016561 5.1590 BFGS: 4 17:35:04 -171.686172 1.5411 BFGS: 5 17:35:04 -171.948799 1.0854 BFGS: 6 17:35:04 -172.123310 1.4833 BFGS: 7 17:35:04 -172.248096 0.8015 BFGS: 8 17:35:04 -172.332835 0.7480 BFGS: 9 17:35:04 -172.374058 0.5067 BFGS: 10 17:35:04 -172.407466 0.2931 BFGS: 11 17:35:04 -172.417105 0.2872 BFGS: 12 17:35:04 -172.431288 0.2652 BFGS: 13 17:35:04 -172.444011 0.1905 BFGS: 14 17:35:04 -172.449656 0.1367 BFGS: 15 17:35:04 -172.454039 0.1487 BFGS: 16 17:35:04 -172.457551 0.1737 BFGS: 17 17:35:04 -172.460437 0.1171 BFGS: 18 17:35:04 -172.461858 0.0608 BFGS: 19 17:35:04 -172.462659 0.0678 BFGS: 20 17:35:04 -172.463434 0.0778 BFGS: 21 17:35:04 -172.464346 0.0801 BFGS: 22 17:35:04 -172.465055 0.0439 BFGS: 23 17:35:04 -172.465449 0.0401 BFGS: 24 17:35:04 -172.465700 0.0380 BFGS: 25 17:35:04 -172.465895 0.0363 BFGS: 26 17:35:04 -172.466000 0.0335 BFGS: 27 17:35:04 -172.466086 0.0296 BFGS: 28 17:35:04 -172.466185 0.0235 BFGS: 29 17:35:04 -172.466275 0.0202 BFGS: 30 17:35:04 -172.466326 0.0133 BFGS: 31 17:35:04 -172.466352 0.0096 BFGS: 32 17:35:04 -172.466374 0.0093 BFGS: 33 17:35:04 -172.466397 0.0111 BFGS: 34 17:35:04 -172.466412 0.0077 BFGS: 35 17:35:04 -172.466419 0.0040 BFGS: 36 17:35:04 -172.466425 0.0051 BFGS: 37 17:35:04 -172.466431 0.0076 BFGS: 38 17:35:04 -172.466438 0.0080 BFGS: 39 17:35:04 -172.466442 0.0052 BFGS: 40 17:35:05 -172.466444 0.0027 BFGS: 41 17:35:05 -172.466446 0.0028 BFGS: 42 17:35:05 -172.466447 0.0025 BFGS: 43 17:35:05 -172.466448 0.0018 BFGS: 44 17:35:05 -172.466448 0.0013 BFGS: 45 17:35:05 -172.466448 0.0015 BFGS: 46 17:35:05 -172.466449 0.0018 BFGS: 47 17:35:05 -172.466449 0.0012 BFGS: 48 17:35:05 -172.466449 0.0004 BFGS: 49 17:35:05 -172.466449 0.0001 BFGS: 50 17:35:05 -172.466449 0.0001 BFGS: 51 17:35:05 -172.466449 0.0001 BFGS: 52 17:35:05 -172.466449 0.0001 BFGS: 53 17:35:05 -172.466449 0.0000 BFGS: 54 17:35:05 -172.466449 0.0000 BFGS: 55 17:35:05 -172.466449 0.0000 BFGS: 56 17:35:05 -172.466449 0.0000 BFGS: 57 17:35:05 -172.466449 0.0000 BFGS: 58 17:35:05 -172.466449 0.0000 BFGS: 59 17:35:05 -172.466449 0.0000 BFGS: 60 17:35:05 -172.466449 0.0000 BFGS: 61 17:35:05 -172.466449 0.0000 BFGS: 62 17:35:05 -172.466449 0.0000 BFGS: 63 17:35:05 -172.466449 0.0000 BFGS: 64 17:35:05 -172.466449 0.0000 BFGS: 65 17:35:05 -172.466449 0.0000 BFGS: 66 17:35:05 -172.466449 0.0000 BFGS: 67 17:35:05 -172.466449 0.0000 BFGS: 68 17:35:05 -172.466449 0.0000 BFGS: 69 17:35:05 -172.466449 0.0000 BFGS: 70 17:35:05 -172.466449 0.0000 BFGS: 71 17:35:05 -172.466449 0.0000 BFGS: 72 17:35:05 -172.466449 0.0000 BFGS: 73 17:35:05 -172.466449 0.0000 BFGS: 74 17:35:05 -172.466449 0.0000 BFGS: 75 17:35:05 -172.466449 0.0000 BFGS: 76 17:35:05 -172.466449 0.0000 BFGS: 77 17:35:05 -172.466449 0.0000 BFGS: 78 17:35:05 -172.466449 0.0000 BFGS: 79 17:35:05 -172.466449 0.0000 BFGS: 80 17:35:05 -172.466449 0.0000 BFGS: 81 17:35:05 -172.466449 0.0000 BFGS: 82 17:35:05 -172.466449 0.0000 BFGS: 83 17:35:05 -172.466449 0.0000 BFGS: 84 17:35:05 -172.466449 0.0000 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