element(s): ['Ta'] AFLOW prototype label: A_tP22_136_af2i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909'] model name: Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60433614 0.60433614 0. ] [0.93152738 0.2588458 0. ] [0.87856864 0.53835909 0. ]] spacegroup = 136 cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]] ========================================= Step Time Energy fmax BFGS: 0 17:33:58 -152.653928 0.4995 BFGS: 1 17:33:58 -152.677945 0.4772 BFGS: 2 17:33:58 -152.761193 0.3158 BFGS: 3 17:33:58 -152.766900 0.2891 BFGS: 4 17:33:58 -152.785308 0.2201 BFGS: 5 17:33:58 -152.806901 0.2328 BFGS: 6 17:33:58 -152.827209 0.1991 BFGS: 7 17:33:58 -152.842351 0.2393 BFGS: 8 17:33:59 -152.847698 0.2700 BFGS: 9 17:33:59 -152.852209 0.2737 BFGS: 10 17:33:59 -152.856536 0.2619 BFGS: 11 17:33:59 -152.860526 0.2454 BFGS: 12 17:33:59 -152.865388 0.2268 BFGS: 13 17:33:59 -152.872985 0.2013 BFGS: 14 17:33:59 -152.882661 0.2044 BFGS: 15 17:33:59 -152.892372 0.1890 BFGS: 16 17:33:59 -152.901692 0.1558 BFGS: 17 17:33:59 -152.909751 0.1105 BFGS: 18 17:33:59 -152.915409 0.0601 BFGS: 19 17:33:59 -152.917267 0.0423 BFGS: 20 17:33:59 -152.917706 0.0425 BFGS: 21 17:33:59 -152.918842 0.0428 BFGS: 22 17:33:59 -152.919965 0.0382 BFGS: 23 17:33:59 -152.921395 0.0362 BFGS: 24 17:33:59 -152.922101 0.0236 BFGS: 25 17:33:59 -152.922306 0.0162 BFGS: 26 17:33:59 -152.922375 0.0150 BFGS: 27 17:33:59 -152.922500 0.0151 BFGS: 28 17:33:59 -152.922730 0.0164 BFGS: 29 17:33:59 -152.923034 0.0153 BFGS: 30 17:34:00 -152.923236 0.0092 BFGS: 31 17:34:00 -152.923289 0.0084 BFGS: 32 17:34:00 -152.923297 0.0071 BFGS: 33 17:34:00 -152.923303 0.0057 BFGS: 34 17:34:00 -152.923315 0.0029 BFGS: 35 17:34:00 -152.923324 0.0020 BFGS: 36 17:34:00 -152.923328 0.0006 BFGS: 37 17:34:00 -152.923329 0.0002 BFGS: 38 17:34:00 -152.923329 0.0000 BFGS: 39 17:34:00 -152.923329 0.0000 BFGS: 40 17:34:00 -152.923329 0.0000 BFGS: 41 17:34:00 -152.923329 0.0000 BFGS: 42 17:34:00 -152.923329 0.0000 Minimization converged after 42 steps. Maximum force component: 7.593563686313092e-09 eV/Angstrom Maximum stress component: 3.291809368422293e-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 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.03032139e-01 6.03032139e-01 0.00000000e+00] [3.96967861e-01 3.96967861e-01 1.58265373e-33] [8.96967861e-01 1.03032139e-01 5.00000000e-01] [1.03032139e-01 8.96967861e-01 5.00000000e-01] [9.30492429e-01 2.58591066e-01 0.00000000e+00] [6.95075715e-02 7.41408934e-01 1.26612298e-33] [2.41408934e-01 4.30492429e-01 5.00000000e-01] [7.58591066e-01 5.69507571e-01 5.00000000e-01] [5.69507571e-01 7.58591066e-01 5.00000000e-01] [4.30492429e-01 2.41408934e-01 5.00000000e-01] [2.58591066e-01 9.30492429e-01 0.00000000e+00] [7.41408934e-01 6.95075715e-02 7.12194177e-34] [8.75521292e-01 5.35632648e-01 0.00000000e+00] [1.24478708e-01 4.64367352e-01 6.33061490e-34] [9.64367352e-01 3.75521292e-01 5.00000000e-01] [3.56326476e-02 6.24478708e-01 5.00000000e-01] [6.24478708e-01 3.56326476e-02 5.00000000e-01] [3.75521292e-01 9.64367352e-01 5.00000000e-01] [5.35632648e-01 8.75521292e-01 0.00000000e+00] [4.64367352e-01 1.24478708e-01 8.30893206e-33]] cellpar = Cell([[10.395884294964073, 4.274866242345569e-36, 5.498565549442504e-32], [-4.598206524659368e-36, 10.395884294964079, 1.1821252045601561e-17], [4.351210848734881e-34, 5.286966551066771e-18, 4.867596524826116]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.21854989e-10 -3.21854989e-10 -3.65984157e-28] [ 3.21854989e-10 3.21854989e-10 3.65984157e-28] [ 3.21854989e-10 -3.21854989e-10 -3.65984157e-28] [-3.21854989e-10 3.21854989e-10 3.65984157e-28] [ 1.08893247e-10 4.35093250e-09 4.94748386e-27] [-1.08893247e-10 -4.35093250e-09 -4.94748386e-27] [-4.35093250e-09 1.08893247e-10 1.23823475e-28] [ 4.35093250e-09 -1.08893247e-10 -1.23823475e-28] [-1.08893247e-10 4.35093250e-09 4.94748386e-27] [ 1.08893247e-10 -4.35093250e-09 -4.94742386e-27] [ 4.35093250e-09 1.08893247e-10 1.23823475e-28] [-4.35093250e-09 -1.08893247e-10 -1.23763478e-28] [ 7.59356369e-09 -2.61480176e-09 -2.97331423e-27] [-7.59356369e-09 2.61480176e-09 2.97343422e-27] [ 2.61480176e-09 7.59356369e-09 8.63464848e-27] [-2.61480176e-09 -7.59356369e-09 -8.63470848e-27] [-7.59356369e-09 -2.61480176e-09 -2.97337422e-27] [ 7.59356369e-09 2.61480176e-09 2.97331423e-27] [-2.61480176e-09 7.59356369e-09 8.63470848e-27] [ 2.61480176e-09 -7.59356369e-09 -8.63464848e-27]] stress = [-1.07696668e-10 -1.07696668e-10 -3.29180937e-10 -3.93789450e-26 -1.52238490e-34 -2.37415510e-50] energy per atom = -6.9510613955487335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0