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 17:46:56 -153.047942 1.149186 BFGS: 1 17:46:57 -153.106282 1.114687 BFGS: 2 17:46:57 -153.268540 1.006007 BFGS: 3 17:46:58 -153.410859 0.892606 BFGS: 4 17:46:58 -153.535062 0.802778 BFGS: 5 17:46:58 -153.642473 0.719312 BFGS: 6 17:46:59 -153.734249 0.632654 BFGS: 7 17:46:59 -153.811408 0.542896 BFGS: 8 17:47:00 -153.874510 0.450551 BFGS: 9 17:47:00 -153.923692 0.357434 BFGS: 10 17:47:00 -153.961595 0.308189 BFGS: 11 17:47:01 -153.993141 0.287426 BFGS: 12 17:47:01 -154.015357 0.294722 BFGS: 13 17:47:02 -154.029255 0.385644 BFGS: 14 17:47:02 -154.041392 0.397735 BFGS: 15 17:47:02 -154.054428 0.343781 BFGS: 16 17:47:03 -154.059755 0.288544 BFGS: 17 17:47:03 -154.067588 0.209765 BFGS: 18 17:47:04 -154.078125 0.188725 BFGS: 19 17:47:04 -154.090904 0.210028 BFGS: 20 17:47:04 -154.105660 0.215004 BFGS: 21 17:47:04 -154.121246 0.205969 BFGS: 22 17:47:05 -154.135148 0.173284 BFGS: 23 17:47:05 -154.144450 0.121606 BFGS: 24 17:47:05 -154.150165 0.112148 BFGS: 25 17:47:06 -154.153201 0.098945 BFGS: 26 17:47:06 -154.158047 0.071597 BFGS: 27 17:47:06 -154.160305 0.061610 BFGS: 28 17:47:07 -154.161757 0.050471 BFGS: 29 17:47:07 -154.162575 0.047012 BFGS: 30 17:47:07 -154.163431 0.031735 BFGS: 31 17:47:08 -154.164253 0.023280 BFGS: 32 17:47:08 -154.164867 0.027175 BFGS: 33 17:47:09 -154.165192 0.029793 BFGS: 34 17:47:09 -154.165369 0.027893 BFGS: 35 17:47:09 -154.165590 0.021102 BFGS: 36 17:47:09 -154.165798 0.017203 BFGS: 37 17:47:10 -154.165910 0.008794 BFGS: 38 17:47:10 -154.165933 0.002485 BFGS: 39 17:47:10 -154.165935 0.001658 BFGS: 40 17:47:10 -154.165936 0.001568 BFGS: 41 17:47:10 -154.165937 0.001480 BFGS: 42 17:47:11 -154.165940 0.001497 BFGS: 43 17:47:11 -154.165945 0.001532 BFGS: 44 17:47:11 -154.165950 0.001186 BFGS: 45 17:47:11 -154.165953 0.000483 BFGS: 46 17:47:12 -154.165953 0.000083 BFGS: 47 17:47:12 -154.165953 0.000007 BFGS: 48 17:47:12 -154.165953 0.000001 BFGS: 49 17:47:12 -154.165953 0.000000 BFGS: 50 17:47:12 -154.165953 0.000000 BFGS: 51 17:47:13 -154.165953 0.000000 Minimization converged after 51 steps. Maximum force component: 4.020286897494708e-09 eV/Angstrom Maximum stress component: 2.193890902595498e-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 0.00000000e+00] [3.98597577e-01 3.98597577e-01 7.80824544e-33] [8.98597577e-01 1.01402423e-01 5.00000000e-01] [1.01402423e-01 8.98597577e-01 5.00000000e-01] [9.28657117e-01 2.60056373e-01 1.02634154e-32] [7.13428825e-02 7.39943627e-01 0.00000000e+00] [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 4.82984254e-34] [7.39943627e-01 7.13428825e-02 0.00000000e+00] [8.72357865e-01 5.36761221e-01 3.62238191e-33] [1.27642135e-01 4.63238779e-01 0.00000000e+00] [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 5.31282679e-33] [4.63238779e-01 1.27642135e-01 0.00000000e+00]] cellpar = Cell([[10.240651931653858, 1.491272304408958e-35, 2.421836408909625e-31], [6.798670153971697e-36, 10.240651931653858, -4.7550932909715935e-18], [3.1233686569743704e-32, -2.3316517406590153e-18, 4.785075111518084]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.98879838e-09 1.98879838e-09 -9.23468730e-28] [-1.98879838e-09 -1.98879838e-09 9.23505593e-28] [-1.98879838e-09 1.98879838e-09 -9.23498220e-28] [ 1.98879838e-09 -1.98879838e-09 9.23468730e-28] [ 1.35579452e-09 4.02028690e-09 -1.86675999e-27] [-1.35579452e-09 -4.02028690e-09 1.86673050e-27] [-4.02028690e-09 1.35579452e-09 -6.29557618e-28] [ 4.02028690e-09 -1.35579452e-09 6.29542873e-28] [-1.35579452e-09 4.02028690e-09 -1.86670101e-27] [ 1.35579452e-09 -4.02028690e-09 1.86675999e-27] [ 4.02028690e-09 1.35579452e-09 -6.29542873e-28] [-4.02028690e-09 -1.35579452e-09 6.29542873e-28] [-2.54898892e-09 4.30588794e-10 -1.99937455e-28] [ 2.54898892e-09 -4.30588794e-10 1.99907965e-28] [-4.30588794e-10 -2.54898892e-09 1.18358481e-27] [ 4.30588794e-10 2.54898892e-09 -1.18358481e-27] [ 2.54898892e-09 4.30588794e-10 -1.99907965e-28] [-2.54898892e-09 -4.30588794e-10 1.99937455e-28] [ 4.30588794e-10 -2.54898892e-09 1.18358481e-27] [-4.30588794e-10 2.54898892e-09 -1.18358481e-27]] stress = [-2.19389090e-10 -2.19389090e-10 -1.60830524e-10 3.20039430e-26 2.39620528e-35 8.94702868e-52] energy per atom = -7.00754333578222 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0