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_GaoOteroAouadi_2013_AgTaO__MO_112077942578_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 11:00:52 -168.548153 3.960228 BFGS: 1 11:00:52 -170.203118 2.007152 BFGS: 2 11:00:52 -170.247427 3.991992 BFGS: 3 11:00:52 -171.016561 5.158950 BFGS: 4 11:00:52 -171.686172 1.541123 BFGS: 5 11:00:52 -171.948799 1.085418 BFGS: 6 11:00:52 -172.123310 1.483330 BFGS: 7 11:00:52 -172.248096 0.801479 BFGS: 8 11:00:53 -172.332835 0.747953 BFGS: 9 11:00:53 -172.374058 0.506681 BFGS: 10 11:00:53 -172.407466 0.293147 BFGS: 11 11:00:53 -172.417105 0.287186 BFGS: 12 11:00:53 -172.431288 0.265151 BFGS: 13 11:00:53 -172.444011 0.190540 BFGS: 14 11:00:53 -172.449656 0.136683 BFGS: 15 11:00:53 -172.454039 0.148664 BFGS: 16 11:00:53 -172.457551 0.173665 BFGS: 17 11:00:54 -172.460437 0.117050 BFGS: 18 11:00:54 -172.461858 0.060764 BFGS: 19 11:00:54 -172.462659 0.067841 BFGS: 20 11:00:54 -172.463434 0.077803 BFGS: 21 11:00:54 -172.464346 0.080124 BFGS: 22 11:00:54 -172.465055 0.043871 BFGS: 23 11:00:54 -172.465449 0.040095 BFGS: 24 11:00:54 -172.465700 0.037959 BFGS: 25 11:00:54 -172.465895 0.036266 BFGS: 26 11:00:54 -172.466000 0.033464 BFGS: 27 11:00:55 -172.466086 0.029569 BFGS: 28 11:00:55 -172.466185 0.023480 BFGS: 29 11:00:55 -172.466275 0.020237 BFGS: 30 11:00:55 -172.466326 0.013329 BFGS: 31 11:00:55 -172.466352 0.009613 BFGS: 32 11:00:55 -172.466374 0.009348 BFGS: 33 11:00:55 -172.466397 0.011074 BFGS: 34 11:00:55 -172.466412 0.007651 BFGS: 35 11:00:55 -172.466419 0.004013 BFGS: 36 11:00:56 -172.466425 0.005097 BFGS: 37 11:00:56 -172.466431 0.007574 BFGS: 38 11:00:56 -172.466438 0.008004 BFGS: 39 11:00:56 -172.466442 0.005237 BFGS: 40 11:00:56 -172.466444 0.002663 BFGS: 41 11:00:56 -172.466446 0.002781 BFGS: 42 11:00:56 -172.466447 0.002547 BFGS: 43 11:00:56 -172.466448 0.001764 BFGS: 44 11:00:56 -172.466448 0.001258 BFGS: 45 11:00:57 -172.466448 0.001477 BFGS: 46 11:00:57 -172.466449 0.001759 BFGS: 47 11:00:57 -172.466449 0.001243 BFGS: 48 11:00:57 -172.466449 0.000413 BFGS: 49 11:00:57 -172.466449 0.000112 BFGS: 50 11:00:57 -172.466449 0.000125 BFGS: 51 11:00:57 -172.466449 0.000117 BFGS: 52 11:00:57 -172.466449 0.000085 BFGS: 53 11:00:57 -172.466449 0.000030 BFGS: 54 11:00:58 -172.466449 0.000010 BFGS: 55 11:00:58 -172.466449 0.000006 BFGS: 56 11:00:58 -172.466449 0.000003 BFGS: 57 11:00:58 -172.466449 0.000001 BFGS: 58 11:00:58 -172.466449 0.000001 BFGS: 59 11:00:58 -172.466449 0.000000 BFGS: 60 11:00:58 -172.466449 0.000000 BFGS: 61 11:00:58 -172.466449 0.000000 BFGS: 62 11:00:58 -172.466449 0.000000 BFGS: 63 11:00:59 -172.466449 0.000000 BFGS: 64 11:00:59 -172.466449 0.000000 BFGS: 65 11:00:59 -172.466449 0.000000 BFGS: 66 11:00:59 -172.466449 0.000000 BFGS: 67 11:00:59 -172.466449 0.000000 BFGS: 68 11:00:59 -172.466449 0.000000 BFGS: 69 11:00:59 -172.466449 0.000000 BFGS: 70 11:00:59 -172.466449 0.000000 BFGS: 71 11:00:59 -172.466449 0.000000 BFGS: 72 11:00:59 -172.466449 0.000000 BFGS: 73 11:01:00 -172.466449 0.000000 BFGS: 74 11:01:00 -172.466449 0.000000 BFGS: 75 11:01:00 -172.466449 0.000000 BFGS: 76 11:01:00 -172.466449 0.000000 BFGS: 77 11:01:00 -172.466449 0.000000 BFGS: 78 11:01:00 -172.466449 0.000000 BFGS: 79 11:01:00 -172.466449 0.000000 BFGS: 80 11:01:00 -172.466449 0.000000 BFGS: 81 11:01:00 -172.466449 0.000000 BFGS: 82 11:01:01 -172.466449 0.000000 BFGS: 83 11:01:01 -172.466449 0.000000 BFGS: 84 11:01:01 -172.466449 0.000000 Minimization converged after 84 steps. Maximum force component: 5.525161730912664e-09 eV/Angstrom Maximum stress component: 1.2617488804474214e-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 = [[2.04802835e-35 5.00000000e-01 6.72034121e-01] [5.00000000e-01 1.22241692e-34 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([[9.403824645333742, 3.1888523397059217e-18, -3.0040267729730836e-37], [-3.18885233970592e-18, 9.403824645333744, -2.8616474810952535e-19], [7.199316664977458e-36, -1.461887345930006e-19, 4.828732737441371]]) forces = [[-3.70539039e-46 7.63924833e-30 -2.48501945e-10] [ 3.70499733e-46 -7.52333724e-30 2.48501945e-10] [ 3.99963618e-09 5.40061110e-09 5.52516173e-09] [-3.99963618e-09 -5.40061110e-09 5.52516173e-09] [ 5.40061110e-09 -3.99963618e-09 -5.52516173e-09] [-5.40061110e-09 3.99963618e-09 -5.52516173e-09] [ 4.64148618e-09 -3.14758482e-09 7.55284904e-10] [-4.64148618e-09 3.14758482e-09 7.55284904e-10] [-3.14758482e-09 -4.64148618e-09 -7.55284904e-10] [ 3.14758482e-09 4.64148618e-09 -7.55284904e-10] [-2.71133871e-09 2.82078281e-10 4.78492531e-09] [ 2.71133871e-09 -2.82078281e-10 4.78492531e-09] [ 2.82078281e-10 2.71133871e-09 -4.78492531e-09] [-2.82078281e-10 -2.71133871e-09 -4.78492531e-09] [ 1.24257762e-09 -1.35418533e-09 6.86564972e-10] [-1.24257762e-09 1.35418533e-09 6.86564972e-10] [-1.35418533e-09 -1.24257762e-09 -6.86564972e-10] [ 1.35418533e-09 1.24257762e-09 -6.86564972e-10] [ 2.92618718e-09 5.78680492e-10 -1.68603905e-09] [-2.92618718e-09 -5.78680492e-10 -1.68603905e-09] [ 5.78680492e-10 -2.92618718e-09 1.68603905e-09] [-5.78680492e-10 2.92618718e-09 1.68603905e-09]] stress = [-1.87682492e-11 -1.87682492e-11 -1.26174888e-10 8.51505652e-29 -2.16192953e-47 -3.23599035e-46] energy per atom = -7.839384058035912 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0