element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 09:54:11 -241.075795 1.065776 BFGS: 1 09:54:12 -241.125972 1.038398 BFGS: 2 09:54:12 -241.278808 0.946877 BFGS: 3 09:54:13 -241.414534 0.853320 BFGS: 4 09:54:13 -241.533792 0.758039 BFGS: 5 09:54:13 -241.637102 0.661219 BFGS: 6 09:54:14 -241.724766 0.562716 BFGS: 7 09:54:14 -241.796941 0.462589 BFGS: 8 09:54:14 -241.853773 0.361206 BFGS: 9 09:54:14 -241.895365 0.257907 BFGS: 10 09:54:14 -241.921898 0.153465 BFGS: 11 09:54:15 -241.933841 0.087537 BFGS: 12 09:54:15 -241.935748 0.078270 BFGS: 13 09:54:15 -241.938456 0.069838 BFGS: 14 09:54:15 -241.940199 0.063360 BFGS: 15 09:54:15 -241.940946 0.048289 BFGS: 16 09:54:15 -241.941331 0.038434 BFGS: 17 09:54:16 -241.941738 0.032678 BFGS: 18 09:54:16 -241.942091 0.034164 BFGS: 19 09:54:17 -241.942327 0.040102 BFGS: 20 09:54:17 -241.942513 0.045357 BFGS: 21 09:54:17 -241.942741 0.048046 BFGS: 22 09:54:17 -241.943009 0.045034 BFGS: 23 09:54:18 -241.943254 0.036003 BFGS: 24 09:54:18 -241.943457 0.025112 BFGS: 25 09:54:18 -241.943663 0.020256 BFGS: 26 09:54:19 -241.943892 0.019450 BFGS: 27 09:54:19 -241.944093 0.016874 BFGS: 28 09:54:20 -241.944225 0.020488 BFGS: 29 09:54:20 -241.944316 0.019834 BFGS: 30 09:54:21 -241.944405 0.014576 BFGS: 31 09:54:21 -241.944481 0.008009 BFGS: 32 09:54:21 -241.944524 0.009096 BFGS: 33 09:54:22 -241.944546 0.008113 BFGS: 34 09:54:22 -241.944563 0.005372 BFGS: 35 09:54:22 -241.944574 0.002690 BFGS: 36 09:54:22 -241.944579 0.001927 BFGS: 37 09:54:22 -241.944580 0.001765 BFGS: 38 09:54:22 -241.944581 0.001508 BFGS: 39 09:54:23 -241.944582 0.000923 BFGS: 40 09:54:23 -241.944583 0.001003 BFGS: 41 09:54:24 -241.944583 0.001215 BFGS: 42 09:54:25 -241.944583 0.001160 BFGS: 43 09:54:25 -241.944584 0.000943 BFGS: 44 09:54:26 -241.944584 0.000560 BFGS: 45 09:54:26 -241.944584 0.000239 BFGS: 46 09:54:26 -241.944584 0.000168 BFGS: 47 09:54:27 -241.944584 0.000157 BFGS: 48 09:54:27 -241.944584 0.000140 BFGS: 49 09:54:27 -241.944584 0.000101 BFGS: 50 09:54:27 -241.944584 0.000075 BFGS: 51 09:54:27 -241.944584 0.000063 BFGS: 52 09:54:27 -241.944584 0.000054 BFGS: 53 09:54:27 -241.944584 0.000039 BFGS: 54 09:54:27 -241.944584 0.000021 BFGS: 55 09:54:28 -241.944584 0.000010 BFGS: 56 09:54:28 -241.944584 0.000010 BFGS: 57 09:54:28 -241.944584 0.000010 BFGS: 58 09:54:28 -241.944584 0.000007 BFGS: 59 09:54:28 -241.944584 0.000003 BFGS: 60 09:54:28 -241.944584 0.000004 BFGS: 61 09:54:28 -241.944584 0.000003 BFGS: 62 09:54:28 -241.944584 0.000003 BFGS: 63 09:54:28 -241.944584 0.000002 BFGS: 64 09:54:28 -241.944584 0.000002 BFGS: 65 09:54:28 -241.944584 0.000001 BFGS: 66 09:54:28 -241.944584 0.000001 BFGS: 67 09:54:28 -241.944584 0.000001 BFGS: 68 09:54:29 -241.944584 0.000001 BFGS: 69 09:54:29 -241.944584 0.000001 BFGS: 70 09:54:29 -241.944584 0.000001 BFGS: 71 09:54:29 -241.944584 0.000001 BFGS: 72 09:54:29 -241.944584 0.000000 BFGS: 73 09:54:29 -241.944584 0.000000 BFGS: 74 09:54:29 -241.944584 0.000000 BFGS: 75 09:54:29 -241.944584 0.000000 BFGS: 76 09:54:30 -241.944584 0.000000 BFGS: 77 09:54:30 -241.944584 0.000000 BFGS: 78 09:54:30 -241.944584 0.000000 BFGS: 79 09:54:30 -241.944584 0.000000 BFGS: 80 09:54:30 -241.944584 0.000000 BFGS: 81 09:54:30 -241.944584 0.000000 BFGS: 82 09:54:30 -241.944584 0.000000 BFGS: 83 09:54:30 -241.944584 0.000000 BFGS: 84 09:54:30 -241.944584 0.000000 BFGS: 85 09:54:30 -241.944584 0.000000 BFGS: 86 09:54:30 -241.944584 0.000000 BFGS: 87 09:54:30 -241.944584 0.000000 BFGS: 88 09:54:30 -241.944584 0.000000 BFGS: 89 09:54:31 -241.944584 0.000000 BFGS: 90 09:54:31 -241.944584 0.000000 BFGS: 91 09:54:31 -241.944584 0.000000 BFGS: 92 09:54:31 -241.944584 0.000000 BFGS: 93 09:54:31 -241.944584 0.000000 BFGS: 94 09:54:31 -241.944584 0.000000 BFGS: 95 09:54:31 -241.944584 0.000000 BFGS: 96 09:54:31 -241.944584 0.000000 BFGS: 97 09:54:31 -241.944584 0.000000 BFGS: 98 09:54:31 -241.944584 0.000000 BFGS: 99 09:54:31 -241.944584 0.000000 BFGS: 100 09:54:32 -241.944584 0.000000 BFGS: 101 09:54:32 -241.944584 0.000000 BFGS: 102 09:54:32 -241.944584 0.000000 BFGS: 103 09:54:32 -241.944584 0.000000 BFGS: 104 09:54:32 -241.944584 0.000000 BFGS: 105 09:54:32 -241.944584 0.000000 BFGS: 106 09:54:32 -241.944584 0.000000 BFGS: 107 09:54:32 -241.944584 0.000000 BFGS: 108 09:54:32 -241.944584 0.000000 Minimization converged after 108 steps. Maximum force component: 6.282745576451237e-09 eV/Angstrom Maximum stress component: 5.7470007045632014e-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', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[1.98804367e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [8.17058448e-01 3.17058448e-01 1.60091215e-03] [1.82941552e-01 6.82941552e-01 1.60091215e-03] [3.17058448e-01 1.82941552e-01 9.98399088e-01] [6.82941552e-01 8.17058448e-01 9.98399088e-01] [6.02292719e-01 1.02292719e-01 7.50000000e-01] [3.97707281e-01 8.97707281e-01 7.50000000e-01] [1.02292719e-01 3.97707281e-01 2.50000000e-01] [8.97707281e-01 6.02292719e-01 2.50000000e-01] [1.82941552e-01 6.82941552e-01 4.98399088e-01] [8.17058448e-01 3.17058448e-01 4.98399088e-01] [6.82941552e-01 8.17058448e-01 5.01600912e-01] [3.17058448e-01 1.82941552e-01 5.01600912e-01] [3.52068030e-02 1.30025183e-01 2.50000000e-01] [9.64793197e-01 8.69974817e-01 2.50000000e-01] [1.30025183e-01 9.64793197e-01 7.50000000e-01] [8.69974817e-01 3.52068030e-02 7.50000000e-01] [4.64793197e-01 6.30025183e-01 7.50000000e-01] [5.35206803e-01 3.69974817e-01 7.50000000e-01] [3.69974817e-01 4.64793197e-01 2.50000000e-01] [6.30025183e-01 5.35206803e-01 2.50000000e-01] [7.61338550e-01 6.55820228e-02 2.50000000e-01] [2.38661450e-01 9.34417977e-01 2.50000000e-01] [6.55820228e-02 2.38661450e-01 7.50000000e-01] [9.34417977e-01 7.61338550e-01 7.50000000e-01] [7.38661450e-01 5.65582023e-01 7.50000000e-01] [2.61338550e-01 4.34417977e-01 7.50000000e-01] [4.34417977e-01 7.38661450e-01 2.50000000e-01] [5.65582023e-01 2.61338550e-01 2.50000000e-01]] cellpar = Cell([[10.156012629454183, 2.8696454959304763e-36, -1.5489524423587299e-40], [4.638291377751178e-36, 10.156012629454185, -7.182982242729847e-20], [-5.730513516669749e-39, -3.708892276080881e-20, 5.313358285131679]]) forces = [[ 5.00730082e-31 3.14993970e-30 -4.51260295e-10] [ 5.00730082e-31 -3.14993970e-30 4.51260295e-10] [-3.70948556e-09 -3.70948556e-09 4.14443090e-09] [ 3.70948556e-09 3.70948556e-09 4.14443090e-09] [-3.70948556e-09 3.70948556e-09 -4.14443090e-09] [ 3.70948556e-09 -3.70948556e-09 -4.14443090e-09] [ 6.28274558e-09 6.28274558e-09 2.47492600e-09] [-6.28274558e-09 -6.28274558e-09 2.47492600e-09] [ 6.28274558e-09 -6.28274558e-09 -2.47492600e-09] [-6.28274558e-09 6.28274558e-09 -2.47492600e-09] [-6.51660401e-12 -6.51660401e-12 1.48126847e-09] [ 6.51660401e-12 6.51660401e-12 1.48126847e-09] [-6.51660401e-12 6.51660401e-12 -1.48126847e-09] [ 6.51660401e-12 -6.51660401e-12 -1.48126847e-09] [ 1.38472878e-09 -3.05394824e-09 2.43468239e-09] [-1.38472878e-09 3.05394824e-09 2.43468239e-09] [-3.05394824e-09 -1.38472878e-09 -2.43468239e-09] [ 3.05394824e-09 1.38472878e-09 -2.43468239e-09] [-1.38472878e-09 -3.05394824e-09 -2.43468239e-09] [ 1.38472878e-09 3.05394824e-09 -2.43468239e-09] [ 3.05394824e-09 -1.38472878e-09 2.43468239e-09] [-3.05394824e-09 1.38472878e-09 2.43468239e-09] [-2.26984607e-09 -2.67675647e-09 -7.62964957e-10] [ 2.26984607e-09 2.67675647e-09 -7.62964957e-10] [-2.67675647e-09 2.26984607e-09 7.62964957e-10] [ 2.67675647e-09 -2.26984607e-09 7.62964957e-10] [ 2.26984607e-09 -2.67675647e-09 7.62964957e-10] [-2.26984607e-09 2.67675647e-09 7.62964957e-10] [ 2.67675647e-09 2.26984607e-09 -7.62964957e-10] [-2.67675647e-09 -2.26984607e-09 -7.62964957e-10]] stress = [-6.94060479e-12 -6.94060479e-12 -5.74700070e-11 1.17625134e-29 4.56833687e-34 -9.14340248e-53] energy per atom = -8.064819473442041 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP30_113_c3e2f, while relaxed is A_tP30_136_af2ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.