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_002 ==== 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 17:42:30 -241.075795 1.0658 BFGS: 1 17:42:30 -241.125972 1.0384 BFGS: 2 17:42:30 -241.278808 0.9469 BFGS: 3 17:42:30 -241.414534 0.8533 BFGS: 4 17:42:30 -241.533792 0.7580 BFGS: 5 17:42:30 -241.637102 0.6612 BFGS: 6 17:42:30 -241.724766 0.5627 BFGS: 7 17:42:30 -241.796941 0.4626 BFGS: 8 17:42:30 -241.853773 0.3612 BFGS: 9 17:42:30 -241.895365 0.2579 BFGS: 10 17:42:30 -241.921898 0.1535 BFGS: 11 17:42:30 -241.933841 0.0875 BFGS: 12 17:42:30 -241.935748 0.0783 BFGS: 13 17:42:30 -241.938456 0.0698 BFGS: 14 17:42:30 -241.940199 0.0634 BFGS: 15 17:42:30 -241.940946 0.0483 BFGS: 16 17:42:30 -241.941331 0.0384 BFGS: 17 17:42:30 -241.941738 0.0327 BFGS: 18 17:42:30 -241.942091 0.0342 BFGS: 19 17:42:30 -241.942327 0.0401 BFGS: 20 17:42:30 -241.942513 0.0454 BFGS: 21 17:42:30 -241.942741 0.0480 BFGS: 22 17:42:30 -241.943009 0.0450 BFGS: 23 17:42:30 -241.943254 0.0360 BFGS: 24 17:42:30 -241.943457 0.0251 BFGS: 25 17:42:30 -241.943663 0.0203 BFGS: 26 17:42:30 -241.943892 0.0195 BFGS: 27 17:42:30 -241.944093 0.0169 BFGS: 28 17:42:30 -241.944225 0.0205 BFGS: 29 17:42:30 -241.944316 0.0198 BFGS: 30 17:42:30 -241.944405 0.0146 BFGS: 31 17:42:30 -241.944481 0.0080 BFGS: 32 17:42:30 -241.944524 0.0091 BFGS: 33 17:42:30 -241.944546 0.0081 BFGS: 34 17:42:30 -241.944563 0.0054 BFGS: 35 17:42:30 -241.944574 0.0027 BFGS: 36 17:42:30 -241.944579 0.0019 BFGS: 37 17:42:30 -241.944580 0.0018 BFGS: 38 17:42:31 -241.944581 0.0015 BFGS: 39 17:42:31 -241.944582 0.0009 BFGS: 40 17:42:31 -241.944583 0.0010 BFGS: 41 17:42:31 -241.944583 0.0012 BFGS: 42 17:42:31 -241.944583 0.0012 BFGS: 43 17:42:31 -241.944584 0.0009 BFGS: 44 17:42:31 -241.944584 0.0006 BFGS: 45 17:42:31 -241.944584 0.0002 BFGS: 46 17:42:31 -241.944584 0.0002 BFGS: 47 17:42:31 -241.944584 0.0002 BFGS: 48 17:42:31 -241.944584 0.0001 BFGS: 49 17:42:31 -241.944584 0.0001 BFGS: 50 17:42:31 -241.944584 0.0001 BFGS: 51 17:42:31 -241.944584 0.0001 BFGS: 52 17:42:31 -241.944584 0.0001 BFGS: 53 17:42:31 -241.944584 0.0000 BFGS: 54 17:42:31 -241.944584 0.0000 BFGS: 55 17:42:31 -241.944584 0.0000 BFGS: 56 17:42:31 -241.944584 0.0000 BFGS: 57 17:42:31 -241.944584 0.0000 BFGS: 58 17:42:31 -241.944584 0.0000 BFGS: 59 17:42:31 -241.944584 0.0000 BFGS: 60 17:42:31 -241.944584 0.0000 BFGS: 61 17:42:31 -241.944584 0.0000 BFGS: 62 17:42:31 -241.944584 0.0000 BFGS: 63 17:42:31 -241.944584 0.0000 BFGS: 64 17:42:31 -241.944584 0.0000 BFGS: 65 17:42:31 -241.944584 0.0000 BFGS: 66 17:42:31 -241.944584 0.0000 BFGS: 67 17:42:31 -241.944584 0.0000 BFGS: 68 17:42:31 -241.944584 0.0000 BFGS: 69 17:42:31 -241.944584 0.0000 BFGS: 70 17:42:31 -241.944584 0.0000 BFGS: 71 17:42:31 -241.944584 0.0000 BFGS: 72 17:42:31 -241.944584 0.0000 BFGS: 73 17:42:31 -241.944584 0.0000 BFGS: 74 17:42:31 -241.944584 0.0000 BFGS: 75 17:42:31 -241.944584 0.0000 BFGS: 76 17:42:31 -241.944584 0.0000 BFGS: 77 17:42:31 -241.944584 0.0000 BFGS: 78 17:42:31 -241.944584 0.0000 BFGS: 79 17:42:31 -241.944584 0.0000 BFGS: 80 17:42:31 -241.944584 0.0000 BFGS: 81 17:42:31 -241.944584 0.0000 BFGS: 82 17:42:31 -241.944584 0.0000 BFGS: 83 17:42:31 -241.944584 0.0000 BFGS: 84 17:42:31 -241.944584 0.0000 BFGS: 85 17:42:31 -241.944584 0.0000 BFGS: 86 17:42:31 -241.944584 0.0000 BFGS: 87 17:42:31 -241.944584 0.0000 BFGS: 88 17:42:31 -241.944584 0.0000 BFGS: 89 17:42:31 -241.944584 0.0000 BFGS: 90 17:42:31 -241.944584 0.0000 BFGS: 91 17:42:31 -241.944584 0.0000 BFGS: 92 17:42:31 -241.944584 0.0000 BFGS: 93 17:42:31 -241.944584 0.0000 BFGS: 94 17:42:31 -241.944584 0.0000 BFGS: 95 17:42:31 -241.944584 0.0000 BFGS: 96 17:42:31 -241.944584 0.0000 BFGS: 97 17:42:31 -241.944584 0.0000 BFGS: 98 17:42:31 -241.944584 0.0000 BFGS: 99 17:42:31 -241.944584 0.0000 BFGS: 100 17:42:31 -241.944584 0.0000 BFGS: 101 17:42:31 -241.944584 0.0000 BFGS: 102 17:42:31 -241.944584 0.0000 BFGS: 103 17:42:31 -241.944584 0.0000 BFGS: 104 17:42:31 -241.944584 0.0000 BFGS: 105 17:42:31 -241.944584 0.0000 BFGS: 106 17:42:31 -241.944584 0.0000 BFGS: 107 17:42:31 -241.944584 0.0000 BFGS: 108 17:42:31 -241.944584 0.0000 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.