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: MEAM_LAMMPS_LeeBaskesKim_2001_Ta__MO_644143102837_001 ==== 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 17:46:56 -152.888195 1.157635 BFGS: 1 17:46:56 -152.946600 1.123544 BFGS: 2 17:46:56 -153.107066 1.016702 BFGS: 3 17:46:56 -153.246109 0.905169 BFGS: 4 17:46:56 -153.365687 0.789189 BFGS: 5 17:46:56 -153.467634 0.692329 BFGS: 6 17:46:57 -153.553671 0.605153 BFGS: 7 17:46:57 -153.625398 0.515541 BFGS: 8 17:46:57 -153.684278 0.423632 BFGS: 9 17:46:57 -153.731624 0.329408 BFGS: 10 17:46:57 -153.768103 0.303808 BFGS: 11 17:46:57 -153.794660 0.272717 BFGS: 12 17:46:57 -153.813422 0.275584 BFGS: 13 17:46:58 -153.823302 0.307019 BFGS: 14 17:46:58 -153.833410 0.280410 BFGS: 15 17:46:58 -153.836750 0.234294 BFGS: 16 17:46:58 -153.839851 0.187765 BFGS: 17 17:46:58 -153.845674 0.146594 BFGS: 18 17:46:58 -153.854844 0.169500 BFGS: 19 17:46:58 -153.865732 0.170728 BFGS: 20 17:46:58 -153.877390 0.145818 BFGS: 21 17:46:59 -153.885158 0.115315 BFGS: 22 17:46:59 -153.889375 0.104338 BFGS: 23 17:46:59 -153.891939 0.073313 BFGS: 24 17:46:59 -153.894410 0.070296 BFGS: 25 17:46:59 -153.895721 0.052449 BFGS: 26 17:46:59 -153.896588 0.048504 BFGS: 27 17:47:00 -153.897281 0.048007 BFGS: 28 17:47:00 -153.898327 0.039886 BFGS: 29 17:47:00 -153.899666 0.033479 BFGS: 30 17:47:00 -153.900762 0.036575 BFGS: 31 17:47:00 -153.901266 0.040995 BFGS: 32 17:47:00 -153.901505 0.036928 BFGS: 33 17:47:01 -153.901765 0.027337 BFGS: 34 17:47:01 -153.902079 0.020435 BFGS: 35 17:47:01 -153.902273 0.010732 BFGS: 36 17:47:01 -153.902324 0.005914 BFGS: 37 17:47:02 -153.902334 0.005474 BFGS: 38 17:47:02 -153.902343 0.004951 BFGS: 39 17:47:02 -153.902365 0.005378 BFGS: 40 17:47:02 -153.902395 0.006061 BFGS: 41 17:47:03 -153.902421 0.003966 BFGS: 42 17:47:03 -153.902430 0.001146 BFGS: 43 17:47:04 -153.902431 0.000112 BFGS: 44 17:47:04 -153.902431 0.000008 BFGS: 45 17:47:04 -153.902431 0.000001 BFGS: 46 17:47:04 -153.902431 0.000000 BFGS: 47 17:47:04 -153.902431 0.000000 Minimization converged after 47 steps. Maximum force component: 3.903063274706203e-09 eV/Angstrom Maximum stress component: 1.1636138724731468e-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] [6.02199804e-01 6.02199804e-01 0.00000000e+00] [3.97800196e-01 3.97800196e-01 5.01349526e-33] [8.97800196e-01 1.02199804e-01 5.00000000e-01] [1.02199804e-01 8.97800196e-01 5.00000000e-01] [9.30588778e-01 2.58566303e-01 2.99192459e-33] [6.94112222e-02 7.41433697e-01 0.00000000e+00] [2.41433697e-01 4.30588778e-01 5.00000000e-01] [7.58566303e-01 5.69411222e-01 5.00000000e-01] [5.69411222e-01 7.58566303e-01 5.00000000e-01] [4.30588778e-01 2.41433697e-01 5.00000000e-01] [2.58566303e-01 9.30588778e-01 0.00000000e+00] [7.41433697e-01 6.94112222e-02 4.30594553e-33] [8.72207578e-01 5.33225001e-01 1.13207958e-33] [1.27792422e-01 4.66774999e-01 8.08628269e-34] [9.66774999e-01 3.72207578e-01 5.00000000e-01] [3.32250007e-02 6.27792422e-01 5.00000000e-01] [6.27792422e-01 3.32250007e-02 5.00000000e-01] [3.72207578e-01 9.66774999e-01 5.00000000e-01] [5.33225001e-01 8.72207578e-01 3.55796438e-33] [4.66774999e-01 1.27792422e-01 0.00000000e+00]] cellpar = Cell([[10.287728603602703, 1.4819267392052426e-36, 1.3014032041570873e-32], [1.6560428499972487e-37, 10.287728603602716, -9.515121087688669e-18], [2.950522179850016e-32, -4.0968530583355274e-18, 4.763449459582287]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.46570133e-09 2.46570133e-09 -2.28052738e-27] [-2.46570133e-09 -2.46570133e-09 2.28052738e-27] [-2.46570133e-09 2.46570133e-09 -2.28052738e-27] [ 2.46570133e-09 -2.46570133e-09 2.28052738e-27] [ 1.03297140e-09 6.04317702e-10 -5.58933495e-28] [-1.03297140e-09 -6.04317702e-10 5.58933495e-28] [-6.04317702e-10 1.03297140e-09 -9.55336629e-28] [ 6.04317702e-10 -1.03297140e-09 9.55336629e-28] [-1.03297140e-09 6.04317702e-10 -5.58933495e-28] [ 1.03297140e-09 -6.04317702e-10 5.58933495e-28] [ 6.04317702e-10 1.03297140e-09 -9.55336629e-28] [-6.04317702e-10 -1.03297140e-09 9.55336629e-28] [ 3.90306327e-09 5.78223714e-10 -5.34916592e-28] [-3.90306327e-09 -5.78223714e-10 5.34916592e-28] [-5.78223714e-10 3.90306327e-09 -3.61006099e-27] [ 5.78223714e-10 -3.90306327e-09 3.61006099e-27] [-3.90306327e-09 5.78223714e-10 -5.34916592e-28] [ 3.90306327e-09 -5.78223714e-10 5.34916592e-28] [ 5.78223714e-10 3.90306327e-09 -3.61000228e-27] [-5.78223714e-10 -3.90306327e-09 3.61000228e-27]] stress = [-1.16361387e-10 -1.16361387e-10 -9.45828330e-11 2.78595312e-26 5.95151398e-43 -2.57075671e-59] energy per atom = -6.995565027057712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0