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_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 ==== 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 20:57:35 -153.047942 1.149186 BFGS: 1 20:57:35 -153.106282 1.114687 BFGS: 2 20:57:36 -153.268540 1.006007 BFGS: 3 20:57:36 -153.410859 0.892606 BFGS: 4 20:57:36 -153.535062 0.802778 BFGS: 5 20:57:37 -153.642473 0.719312 BFGS: 6 20:57:37 -153.734249 0.632654 BFGS: 7 20:57:37 -153.811408 0.542896 BFGS: 8 20:57:38 -153.874510 0.450551 BFGS: 9 20:57:38 -153.923692 0.357434 BFGS: 10 20:57:38 -153.961595 0.308189 BFGS: 11 20:57:39 -153.993141 0.287426 BFGS: 12 20:57:39 -154.015357 0.294722 BFGS: 13 20:57:40 -154.029255 0.385644 BFGS: 14 20:57:40 -154.041392 0.397735 BFGS: 15 20:57:41 -154.054428 0.343781 BFGS: 16 20:57:41 -154.059755 0.288544 BFGS: 17 20:57:41 -154.067588 0.209765 BFGS: 18 20:57:42 -154.078125 0.188725 BFGS: 19 20:57:42 -154.090904 0.210028 BFGS: 20 20:57:43 -154.105660 0.215004 BFGS: 21 20:57:43 -154.121246 0.205969 BFGS: 22 20:57:44 -154.135148 0.173284 BFGS: 23 20:57:44 -154.144450 0.121606 BFGS: 24 20:57:44 -154.150165 0.112148 BFGS: 25 20:57:45 -154.153201 0.098945 BFGS: 26 20:57:45 -154.158047 0.071597 BFGS: 27 20:57:46 -154.160305 0.061610 BFGS: 28 20:57:46 -154.161757 0.050471 BFGS: 29 20:57:47 -154.162575 0.047012 BFGS: 30 20:57:47 -154.163431 0.031735 BFGS: 31 20:57:47 -154.164253 0.023280 BFGS: 32 20:57:48 -154.164867 0.027175 BFGS: 33 20:57:48 -154.165192 0.029793 BFGS: 34 20:57:49 -154.165369 0.027893 BFGS: 35 20:57:49 -154.165590 0.021102 BFGS: 36 20:57:50 -154.165798 0.017203 BFGS: 37 20:57:50 -154.165910 0.008794 BFGS: 38 20:57:51 -154.165933 0.002485 BFGS: 39 20:57:51 -154.165935 0.001658 BFGS: 40 20:57:51 -154.165936 0.001568 BFGS: 41 20:57:52 -154.165937 0.001480 BFGS: 42 20:57:52 -154.165940 0.001497 BFGS: 43 20:57:53 -154.165945 0.001532 BFGS: 44 20:57:53 -154.165950 0.001186 BFGS: 45 20:57:54 -154.165953 0.000483 BFGS: 46 20:57:54 -154.165953 0.000083 BFGS: 47 20:57:55 -154.165953 0.000007 BFGS: 48 20:57:55 -154.165953 0.000001 BFGS: 49 20:57:55 -154.165953 0.000000 BFGS: 50 20:57:56 -154.165953 0.000000 BFGS: 51 20:57:56 -154.165953 0.000000 Minimization converged after 51 steps. Maximum force component: 4.020287912414458e-09 eV/Angstrom Maximum stress component: 2.1938933627990888e-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] [6.01402423e-01 6.01402423e-01 3.21989503e-33] [3.98597577e-01 3.98597577e-01 0.00000000e+00] [8.98597577e-01 1.01402423e-01 5.00000000e-01] [1.01402423e-01 8.98597577e-01 5.00000000e-01] [9.28657117e-01 2.60056373e-01 6.43979005e-34] [7.13428825e-02 7.39943627e-01 6.43979005e-34] [2.39943627e-01 4.28657117e-01 5.00000000e-01] [7.60056373e-01 5.71342883e-01 5.00000000e-01] [5.71342883e-01 7.60056373e-01 5.00000000e-01] [4.28657117e-01 2.39943627e-01 5.00000000e-01] [2.60056373e-01 9.28657117e-01 6.43979005e-34] [7.39943627e-01 7.13428825e-02 8.04973757e-34] [8.72357865e-01 5.36761221e-01 0.00000000e+00] [1.27642135e-01 4.63238779e-01 1.28795801e-33] [9.63238779e-01 3.72357865e-01 5.00000000e-01] [3.67612207e-02 6.27642135e-01 5.00000000e-01] [6.27642135e-01 3.67612207e-02 5.00000000e-01] [3.72357865e-01 9.63238779e-01 5.00000000e-01] [5.36761221e-01 8.72357865e-01 5.15183204e-33] [4.63238779e-01 1.27642135e-01 0.00000000e+00]] cellpar = Cell([[10.24065193165386, -2.5576620441263614e-36, -1.0145751123805575e-32], [-1.559165171502425e-35, 10.240651931653856, 2.4563849707663204e-17], [3.4192877034640265e-32, 1.0924159810423245e-17, 4.785075111518083]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.98879628e-09 1.98879628e-09 4.77047704e-27] [-1.98879628e-09 -1.98879628e-09 -4.77044755e-27] [-1.98879628e-09 1.98879628e-09 4.77044755e-27] [ 1.98879628e-09 -1.98879628e-09 -4.77041806e-27] [ 1.35579554e-09 4.02028791e-09 9.64330677e-27] [-1.35579554e-09 -4.02028791e-09 -9.64330677e-27] [-4.02028791e-09 1.35579554e-09 3.25209354e-27] [ 4.02028791e-09 -1.35579554e-09 -3.25209354e-27] [-1.35579554e-09 4.02028791e-09 9.64330677e-27] [ 1.35579554e-09 -4.02028791e-09 -9.64330677e-27] [ 4.02028791e-09 1.35579554e-09 3.25207879e-27] [-4.02028791e-09 -1.35579554e-09 -3.25209354e-27] [-2.54899398e-09 4.30590880e-10 1.03284144e-27] [ 2.54899398e-09 -4.30590880e-10 -1.03287093e-27] [-4.30590880e-10 -2.54899398e-09 -6.11417178e-27] [ 4.30590880e-10 2.54899398e-09 6.11414229e-27] [ 2.54899398e-09 4.30590880e-10 1.03287093e-27] [-2.54899398e-09 -4.30590880e-10 -1.03285618e-27] [ 4.30590880e-10 -2.54899398e-09 -6.11411280e-27] [-4.30590880e-10 2.54899398e-09 6.11417178e-27]] stress = [-2.19389336e-10 -2.19389336e-10 -1.60830828e-10 1.66867084e-26 3.14422869e-35 -3.26223698e-51] energy per atom = -7.0075433357822225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0