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_Hybrid_DuanXieGuo_2019__SM_016305073020_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 10:52:07 -0.101033 0.005185 BFGS: 1 10:52:07 -0.101033 0.005185 BFGS: 2 10:52:08 -0.101331 0.004700 BFGS: 3 10:52:08 -0.101561 0.004236 BFGS: 4 10:52:08 -0.101726 0.003793 BFGS: 5 10:52:08 -0.101820 0.003372 BFGS: 6 10:52:09 -0.101852 0.002969 BFGS: 7 10:52:09 -0.101852 0.002910 BFGS: 8 10:52:09 -0.101852 0.002874 BFGS: 9 10:52:09 -0.101857 0.002774 BFGS: 10 10:52:10 -0.101867 0.002855 BFGS: 11 10:52:10 -0.101900 0.003135 BFGS: 12 10:52:10 -0.101956 0.003333 BFGS: 13 10:52:10 -0.102039 0.003399 BFGS: 14 10:52:11 -0.102143 0.003348 BFGS: 15 10:52:11 -0.102268 0.003192 BFGS: 16 10:52:11 -0.102404 0.002939 BFGS: 17 10:52:11 -0.102549 0.002597 BFGS: 18 10:52:12 -0.102692 0.002171 BFGS: 19 10:52:12 -0.102824 0.001660 BFGS: 20 10:52:12 -0.102928 0.001050 BFGS: 21 10:52:12 -0.102983 0.000910 BFGS: 22 10:52:12 -0.102988 0.000929 BFGS: 23 10:52:13 -0.102993 0.000925 BFGS: 24 10:52:13 -0.102995 0.000914 BFGS: 25 10:52:13 -0.102996 0.000905 BFGS: 26 10:52:13 -0.102998 0.000892 BFGS: 27 10:52:14 -0.103001 0.000868 BFGS: 28 10:52:14 -0.103005 0.000813 BFGS: 29 10:52:14 -0.103013 0.000725 BFGS: 30 10:52:14 -0.103031 0.000715 BFGS: 31 10:52:15 -0.103053 0.000622 BFGS: 32 10:52:15 -0.103067 0.000574 BFGS: 33 10:52:15 -0.103069 0.000643 BFGS: 34 10:52:15 -0.103067 0.000679 BFGS: 35 10:52:15 -0.103067 0.000684 BFGS: 36 10:52:16 -0.103067 0.000686 BFGS: 37 10:52:16 -0.103067 0.000692 BFGS: 38 10:52:16 -0.103067 0.000699 BFGS: 39 10:52:16 -0.103068 0.000710 BFGS: 40 10:52:16 -0.103069 0.000727 BFGS: 41 10:52:17 -0.103074 0.000752 BFGS: 42 10:52:17 -0.103088 0.000780 BFGS: 43 10:52:17 -0.103124 0.000796 BFGS: 44 10:52:17 -0.103178 0.000935 BFGS: 45 10:52:18 -0.103232 0.000938 BFGS: 46 10:52:18 -0.103283 0.000737 BFGS: 47 10:52:18 -0.103315 0.000664 BFGS: 48 10:52:18 -0.103318 0.000631 BFGS: 49 10:52:18 -0.103319 0.000605 BFGS: 50 10:52:19 -0.103319 0.000603 BFGS: 51 10:52:19 -0.103320 0.000588 BFGS: 52 10:52:19 -0.103322 0.000571 BFGS: 53 10:52:19 -0.103325 0.000534 BFGS: 54 10:52:19 -0.103332 0.000472 BFGS: 55 10:52:20 -0.103347 0.000357 BFGS: 56 10:52:20 -0.103371 0.000331 BFGS: 57 10:52:20 -0.103405 0.000295 BFGS: 58 10:52:20 -0.103424 0.000179 BFGS: 59 10:52:20 -0.103430 0.000112 BFGS: 60 10:52:21 -0.103430 0.000106 BFGS: 61 10:52:21 -0.103429 0.000107 BFGS: 62 10:52:21 -0.103429 0.000107 BFGS: 63 10:52:21 -0.103429 0.000107 BFGS: 64 10:52:21 -0.103429 0.000107 BFGS: 65 10:52:22 -0.103429 0.000107 BFGS: 66 10:52:22 -0.103429 0.000106 BFGS: 67 10:52:22 -0.103430 0.000104 BFGS: 68 10:52:22 -0.103430 0.000097 BFGS: 69 10:52:22 -0.103431 0.000079 BFGS: 70 10:52:23 -0.103434 0.000079 BFGS: 71 10:52:23 -0.103436 0.000072 BFGS: 72 10:52:23 -0.103437 0.000060 BFGS: 73 10:52:23 -0.103437 0.000062 BFGS: 74 10:52:23 -0.103437 0.000062 BFGS: 75 10:52:24 -0.103437 0.000062 BFGS: 76 10:52:24 -0.103437 0.000062 BFGS: 77 10:52:24 -0.103437 0.000062 BFGS: 78 10:52:24 -0.103437 0.000061 BFGS: 79 10:52:24 -0.103437 0.000059 BFGS: 80 10:52:24 -0.103437 0.000054 BFGS: 81 10:52:25 -0.103437 0.000045 BFGS: 82 10:52:25 -0.103438 0.000029 BFGS: 83 10:52:25 -0.103438 0.000029 BFGS: 84 10:52:25 -0.103438 0.000018 BFGS: 85 10:52:25 -0.103438 0.000004 BFGS: 86 10:52:26 -0.103438 0.000001 BFGS: 87 10:52:26 -0.103438 0.000000 BFGS: 88 10:52:26 -0.103438 0.000000 Minimization converged after 88 steps. Maximum force component: 1.5779854729876332e-09 eV/Angstrom Maximum stress component: 2.574897175562409e-11 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] [6.02745903e-01 6.02745903e-01 1.32986717e-32] [3.97254097e-01 3.97254097e-01 0.00000000e+00] [8.97254097e-01 1.02745903e-01 5.00000000e-01] [1.02745903e-01 8.97254097e-01 5.00000000e-01] [9.29506865e-01 2.61832848e-01 0.00000000e+00] [7.04931354e-02 7.38167152e-01 3.61998227e-33] [2.38167152e-01 4.29506865e-01 5.00000000e-01] [7.61832848e-01 5.70493135e-01 5.00000000e-01] [5.70493135e-01 7.61832848e-01 5.00000000e-01] [4.29506865e-01 2.38167152e-01 5.00000000e-01] [2.61832848e-01 9.29506865e-01 0.00000000e+00] [7.38167152e-01 7.04931354e-02 2.13388429e-33] [8.74548332e-01 5.37195736e-01 0.00000000e+00] [1.25451668e-01 4.62804264e-01 1.38702479e-32] [9.62804264e-01 3.74548332e-01 5.00000000e-01] [3.71957356e-02 6.25451668e-01 5.00000000e-01] [6.25451668e-01 3.71957356e-02 5.00000000e-01] [3.74548332e-01 9.62804264e-01 5.00000000e-01] [5.37195736e-01 8.74548332e-01 0.00000000e+00] [4.62804264e-01 1.25451668e-01 4.28682111e-33]] cellpar = Cell([[10.575252790078343, -1.1946412168802026e-37, 6.249559996283999e-32], [-1.2102579531950505e-37, 10.575252790078343, -2.0177168384898222e-18], [-4.507064955830634e-33, -1.0887249461728474e-18, 5.054260793429241]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.74620973e-10 2.74620973e-10 -5.23970935e-29] [-2.74620973e-10 -2.74620973e-10 5.23966068e-29] [-2.74620973e-10 2.74620973e-10 -5.23966068e-29] [ 2.74620973e-10 -2.74620973e-10 5.23968501e-29] [ 1.57798547e-09 -5.59664650e-10 1.06781825e-28] [-1.57798547e-09 5.59664650e-10 -1.06781825e-28] [ 5.59664650e-10 1.57798547e-09 -3.01073452e-28] [-5.59664650e-10 -1.57798547e-09 3.01073452e-28] [-1.57798547e-09 -5.59664650e-10 1.06781825e-28] [ 1.57798547e-09 5.59664650e-10 -1.06781825e-28] [-5.59664650e-10 1.57798547e-09 -3.01073452e-28] [ 5.59664650e-10 -1.57798547e-09 3.01073452e-28] [-2.62577705e-10 3.22874852e-10 -6.16032579e-29] [ 2.62577705e-10 -3.22874852e-10 6.16032579e-29] [-3.22874852e-10 -2.62577705e-10 5.00987984e-29] [ 3.22874852e-10 2.62577705e-10 -5.00987984e-29] [ 2.62577705e-10 3.22874852e-10 -6.16032579e-29] [-2.62577705e-10 -3.22874852e-10 6.16032579e-29] [ 3.22874852e-10 -2.62577705e-10 5.00987984e-29] [-3.22874852e-10 2.62577705e-10 -5.00987984e-29]] stress = [ 1.86891819e-11 1.86891819e-11 2.57489718e-11 -1.44907971e-27 3.37802899e-37 -5.37726879e-53] energy per atom = -0.004701719913434416 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0