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 16:47:44 -168.548153 3.960228 BFGS: 1 16:47:44 -170.203118 2.007152 BFGS: 2 16:47:44 -170.247427 3.991992 BFGS: 3 16:47:44 -171.016561 5.158950 BFGS: 4 16:47:44 -171.686172 1.541123 BFGS: 5 16:47:44 -171.948799 1.085418 BFGS: 6 16:47:44 -172.123310 1.483330 BFGS: 7 16:47:44 -172.248096 0.801479 BFGS: 8 16:47:44 -172.332835 0.747953 BFGS: 9 16:47:44 -172.374058 0.506681 BFGS: 10 16:47:44 -172.407466 0.293147 BFGS: 11 16:47:44 -172.417105 0.287186 BFGS: 12 16:47:44 -172.431288 0.265151 BFGS: 13 16:47:44 -172.444011 0.190540 BFGS: 14 16:47:44 -172.449656 0.136683 BFGS: 15 16:47:44 -172.454039 0.148664 BFGS: 16 16:47:44 -172.457551 0.173665 BFGS: 17 16:47:44 -172.460437 0.117050 BFGS: 18 16:47:44 -172.461858 0.060764 BFGS: 19 16:47:44 -172.462659 0.067841 BFGS: 20 16:47:44 -172.463434 0.077803 BFGS: 21 16:47:44 -172.464346 0.080124 BFGS: 22 16:47:44 -172.465055 0.043871 BFGS: 23 16:47:44 -172.465449 0.040095 BFGS: 24 16:47:44 -172.465700 0.037959 BFGS: 25 16:47:44 -172.465895 0.036266 BFGS: 26 16:47:44 -172.466000 0.033464 BFGS: 27 16:47:44 -172.466086 0.029569 BFGS: 28 16:47:44 -172.466185 0.023480 BFGS: 29 16:47:44 -172.466275 0.020237 BFGS: 30 16:47:44 -172.466326 0.013329 BFGS: 31 16:47:44 -172.466352 0.009613 BFGS: 32 16:47:44 -172.466374 0.009348 BFGS: 33 16:47:44 -172.466397 0.011074 BFGS: 34 16:47:44 -172.466412 0.007651 BFGS: 35 16:47:44 -172.466419 0.004013 BFGS: 36 16:47:44 -172.466425 0.005097 BFGS: 37 16:47:44 -172.466431 0.007574 BFGS: 38 16:47:44 -172.466438 0.008004 BFGS: 39 16:47:44 -172.466442 0.005237 BFGS: 40 16:47:44 -172.466444 0.002663 BFGS: 41 16:47:44 -172.466446 0.002781 BFGS: 42 16:47:44 -172.466447 0.002547 BFGS: 43 16:47:44 -172.466448 0.001764 BFGS: 44 16:47:44 -172.466448 0.001258 BFGS: 45 16:47:44 -172.466448 0.001477 BFGS: 46 16:47:44 -172.466449 0.001759 BFGS: 47 16:47:44 -172.466449 0.001243 BFGS: 48 16:47:44 -172.466449 0.000413 BFGS: 49 16:47:44 -172.466449 0.000112 BFGS: 50 16:47:44 -172.466449 0.000125 BFGS: 51 16:47:44 -172.466449 0.000117 BFGS: 52 16:47:44 -172.466449 0.000085 BFGS: 53 16:47:44 -172.466449 0.000030 BFGS: 54 16:47:44 -172.466449 0.000010 BFGS: 55 16:47:44 -172.466449 0.000006 BFGS: 56 16:47:44 -172.466449 0.000003 BFGS: 57 16:47:44 -172.466449 0.000001 BFGS: 58 16:47:44 -172.466449 0.000001 BFGS: 59 16:47:44 -172.466449 0.000000 BFGS: 60 16:47:44 -172.466449 0.000000 BFGS: 61 16:47:44 -172.466449 0.000000 BFGS: 62 16:47:44 -172.466449 0.000000 BFGS: 63 16:47:44 -172.466449 0.000000 BFGS: 64 16:47:44 -172.466449 0.000000 BFGS: 65 16:47:44 -172.466449 0.000000 BFGS: 66 16:47:44 -172.466449 0.000000 BFGS: 67 16:47:45 -172.466449 0.000000 BFGS: 68 16:47:45 -172.466449 0.000000 BFGS: 69 16:47:45 -172.466449 0.000000 BFGS: 70 16:47:45 -172.466449 0.000000 BFGS: 71 16:47:45 -172.466449 0.000000 BFGS: 72 16:47:45 -172.466449 0.000000 BFGS: 73 16:47:45 -172.466449 0.000000 BFGS: 74 16:47:45 -172.466449 0.000000 BFGS: 75 16:47:45 -172.466449 0.000000 BFGS: 76 16:47:45 -172.466449 0.000000 BFGS: 77 16:47:45 -172.466449 0.000000 BFGS: 78 16:47:45 -172.466449 0.000000 BFGS: 79 16:47:45 -172.466449 0.000000 BFGS: 80 16:47:45 -172.466449 0.000000 BFGS: 81 16:47:45 -172.466449 0.000000 BFGS: 82 16:47:45 -172.466449 0.000000 BFGS: 83 16:47:45 -172.466449 0.000000 BFGS: 84 16:47:45 -172.466449 0.000000 Minimization converged after 84 steps. Maximum force component: 5.525139665230049e-09 eV/Angstrom Maximum stress component: 1.2617431362955072e-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 = [[3.07204252e-34 5.00000000e-01 6.72034121e-01] [5.00000000e-01 7.16809921e-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([[9.403824645333735, 2.7309949733012574e-18, -4.189359736350252e-34], [-2.730994973301254e-18, 9.40382464533374, 4.913191028452945e-18], [2.153091308080481e-34, 2.4830315090857912e-18, 4.82873273744137]]) forces = [[ 4.63644351e-31 -1.28145534e-28 -2.48527424e-10] [ 1.10813595e-44 1.28725090e-28 2.48527424e-10] [ 3.99961066e-09 5.40059435e-09 5.52513967e-09] [-3.99961066e-09 -5.40059435e-09 5.52513967e-09] [ 5.40059435e-09 -3.99961066e-09 -5.52513967e-09] [-5.40059435e-09 3.99961066e-09 -5.52513967e-09] [ 4.64156075e-09 -3.14749012e-09 7.55304467e-10] [-4.64156075e-09 3.14749012e-09 7.55304467e-10] [-3.14749012e-09 -4.64156075e-09 -7.55304467e-10] [ 3.14749012e-09 4.64156075e-09 -7.55304467e-10] [-2.71136340e-09 2.82014981e-10 4.78499239e-09] [ 2.71136340e-09 -2.82014981e-10 4.78499239e-09] [ 2.82014981e-10 2.71136340e-09 -4.78499239e-09] [-2.82014981e-10 -2.71136340e-09 -4.78499239e-09] [ 1.24269257e-09 -1.35408749e-09 6.86652019e-10] [-1.24269257e-09 1.35408749e-09 6.86652019e-10] [-1.35408749e-09 -1.24269257e-09 -6.86652019e-10] [ 1.35408749e-09 1.24269257e-09 -6.86652019e-10] [ 2.92613402e-09 5.78548289e-10 -1.68593718e-09] [-2.92613402e-09 -5.78548289e-10 -1.68593718e-09] [ 5.78548289e-10 -2.92613402e-09 1.68593718e-09] [-5.78548289e-10 2.92613402e-09 1.68593718e-09]] stress = [-1.87682094e-11 -1.87682094e-11 -1.26174314e-10 2.06827763e-27 -6.46528673e-46 3.50324616e-46] energy per atom = -7.839384058035915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0