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 01:12:11 -152.888195 1.157635 BFGS: 1 01:12:11 -152.946600 1.123544 BFGS: 2 01:12:11 -153.107066 1.016702 BFGS: 3 01:12:11 -153.246109 0.905169 BFGS: 4 01:12:11 -153.365687 0.789189 BFGS: 5 01:12:12 -153.467634 0.692329 BFGS: 6 01:12:12 -153.553671 0.605153 BFGS: 7 01:12:12 -153.625398 0.515541 BFGS: 8 01:12:12 -153.684278 0.423632 BFGS: 9 01:12:12 -153.731624 0.329408 BFGS: 10 01:12:12 -153.768103 0.303808 BFGS: 11 01:12:12 -153.794660 0.272717 BFGS: 12 01:12:12 -153.813422 0.275584 BFGS: 13 01:12:12 -153.823302 0.307019 BFGS: 14 01:12:12 -153.833410 0.280410 BFGS: 15 01:12:12 -153.836750 0.234294 BFGS: 16 01:12:13 -153.839851 0.187765 BFGS: 17 01:12:13 -153.845674 0.146594 BFGS: 18 01:12:13 -153.854844 0.169500 BFGS: 19 01:12:13 -153.865732 0.170728 BFGS: 20 01:12:13 -153.877390 0.145818 BFGS: 21 01:12:13 -153.885158 0.115315 BFGS: 22 01:12:13 -153.889375 0.104338 BFGS: 23 01:12:13 -153.891939 0.073313 BFGS: 24 01:12:13 -153.894410 0.070296 BFGS: 25 01:12:13 -153.895721 0.052449 BFGS: 26 01:12:14 -153.896588 0.048504 BFGS: 27 01:12:14 -153.897281 0.048007 BFGS: 28 01:12:14 -153.898327 0.039886 BFGS: 29 01:12:14 -153.899666 0.033479 BFGS: 30 01:12:14 -153.900762 0.036575 BFGS: 31 01:12:14 -153.901266 0.040995 BFGS: 32 01:12:14 -153.901505 0.036928 BFGS: 33 01:12:14 -153.901765 0.027337 BFGS: 34 01:12:14 -153.902079 0.020435 BFGS: 35 01:12:15 -153.902273 0.010732 BFGS: 36 01:12:15 -153.902324 0.005914 BFGS: 37 01:12:15 -153.902334 0.005474 BFGS: 38 01:12:15 -153.902343 0.004951 BFGS: 39 01:12:15 -153.902365 0.005378 BFGS: 40 01:12:15 -153.902395 0.006061 BFGS: 41 01:12:15 -153.902421 0.003966 BFGS: 42 01:12:15 -153.902430 0.001146 BFGS: 43 01:12:15 -153.902431 0.000112 BFGS: 44 01:12:15 -153.902431 0.000008 BFGS: 45 01:12:15 -153.902431 0.000001 BFGS: 46 01:12:16 -153.902431 0.000000 BFGS: 47 01:12:16 -153.902431 0.000000 Minimization converged after 47 steps. Maximum force component: 3.903070226610531e-09 eV/Angstrom Maximum stress component: 1.1636149383205519e-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 2.58761046e-33] [3.97800196e-01 3.97800196e-01 0.00000000e+00] [8.97800196e-01 1.02199804e-01 5.00000000e-01] [1.02199804e-01 8.97800196e-01 5.00000000e-01] [9.30588778e-01 2.58566303e-01 3.63882721e-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 3.55796438e-33] [7.41433697e-01 6.94112222e-02 0.00000000e+00] [8.72207578e-01 5.33225001e-01 1.61725654e-33] [1.27792422e-01 4.66774999e-01 0.00000000e+00] [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 5.17522092e-33] [4.66774999e-01 1.27792422e-01 0.00000000e+00]] cellpar = Cell([[10.287728603602714, 5.416928291789613e-36, -2.2235918489807126e-31], [2.0558208701512099e-35, 10.28772860360271, -1.0713641707242362e-17], [-5.477029539664302e-32, -4.6945507857695575e-18, 4.763449459582284]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.46570069e-09 2.46570069e-09 -2.56778097e-27] [-2.46570069e-09 -2.46570069e-09 2.56783969e-27] [-2.46570069e-09 2.46570069e-09 -2.56778097e-27] [ 2.46570069e-09 -2.46570069e-09 2.56778097e-27] [ 1.03297170e-09 6.04318146e-10 -6.29336984e-28] [-1.03297170e-09 -6.04318146e-10 6.29336984e-28] [-6.04318146e-10 1.03297170e-09 -1.07573685e-27] [ 6.04318146e-10 -1.03297170e-09 1.07573685e-27] [-1.03297170e-09 6.04318146e-10 -6.29336984e-28] [ 1.03297170e-09 -6.04318146e-10 6.29336984e-28] [ 6.04318146e-10 1.03297170e-09 -1.07573685e-27] [-6.04318146e-10 -1.03297170e-09 1.07573685e-27] [ 3.90307023e-09 5.78220706e-10 -6.02159107e-28] [-3.90307023e-09 -5.78220706e-10 6.02159107e-28] [-5.78220706e-10 3.90307023e-09 -4.06465777e-27] [ 5.78220706e-10 -3.90307023e-09 4.06465777e-27] [-3.90307023e-09 5.78220706e-10 -6.02159107e-28] [ 3.90307023e-09 -5.78220706e-10 6.02159107e-28] [ 5.78220706e-10 3.90307023e-09 -4.06465777e-27] [-5.78220706e-10 -3.90307023e-09 4.06465777e-27]] stress = [-1.16361494e-10 -1.16361494e-10 -9.45835780e-11 -1.66771811e-27 -1.88642987e-34 -2.90920424e-50] energy per atom = -6.995565027057709 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0