element(s): ['Ta'] AFLOW prototype label: A_tP22_81_g5h Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', '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: ['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566'] model name: EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.69063101] [0.73655264 0.87106122 0.20569649] [0.29825194 0.76393071 0.28219504] [0.98949735 0.16070732 0.2857209 ] [0.43518453 0.36701579 0.25223229] [0.15810497 0.47370384 0.20017566]] spacegroup = 81 cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]] ========================================= Step Time Energy fmax BFGS: 0 16:47:45 -165.623645 2.476738 BFGS: 1 16:47:45 -166.027649 2.290637 BFGS: 2 16:47:45 -166.452860 2.048807 BFGS: 3 16:47:45 -166.782434 1.807064 BFGS: 4 16:47:45 -167.059886 1.574453 BFGS: 5 16:47:45 -167.299622 1.338340 BFGS: 6 16:47:45 -167.503340 1.095936 BFGS: 7 16:47:45 -167.669260 0.925429 BFGS: 8 16:47:45 -167.797947 0.746633 BFGS: 9 16:47:45 -167.892929 0.563652 BFGS: 10 16:47:45 -167.962123 0.515121 BFGS: 11 16:47:45 -168.017492 0.521925 BFGS: 12 16:47:45 -168.071486 0.457577 BFGS: 13 16:47:45 -168.123466 0.356266 BFGS: 14 16:47:45 -168.150001 0.320501 BFGS: 15 16:47:45 -168.169054 0.209898 BFGS: 16 16:47:45 -168.175070 0.178286 BFGS: 17 16:47:45 -168.181780 0.178168 BFGS: 18 16:47:45 -168.186243 0.204787 BFGS: 19 16:47:45 -168.191577 0.237280 BFGS: 20 16:47:45 -168.198636 0.252333 BFGS: 21 16:47:45 -168.207165 0.224090 BFGS: 22 16:47:45 -168.213888 0.154449 BFGS: 23 16:47:45 -168.218108 0.110134 BFGS: 24 16:47:46 -168.220911 0.099629 BFGS: 25 16:47:46 -168.223206 0.094757 BFGS: 26 16:47:46 -168.224948 0.070407 BFGS: 27 16:47:46 -168.226178 0.063054 BFGS: 28 16:47:46 -168.226988 0.045852 BFGS: 29 16:47:46 -168.227403 0.028500 BFGS: 30 16:47:46 -168.227606 0.023038 BFGS: 31 16:47:46 -168.227725 0.022002 BFGS: 32 16:47:46 -168.227818 0.017984 BFGS: 33 16:47:46 -168.227885 0.013942 BFGS: 34 16:47:46 -168.227919 0.009362 BFGS: 35 16:47:46 -168.227934 0.006074 BFGS: 36 16:47:46 -168.227945 0.005360 BFGS: 37 16:47:46 -168.227954 0.005704 BFGS: 38 16:47:46 -168.227962 0.004650 BFGS: 39 16:47:46 -168.227968 0.004006 BFGS: 40 16:47:46 -168.227974 0.004827 BFGS: 41 16:47:46 -168.227981 0.005039 BFGS: 42 16:47:46 -168.227991 0.006940 BFGS: 43 16:47:46 -168.228009 0.009949 BFGS: 44 16:47:46 -168.228038 0.012754 BFGS: 45 16:47:46 -168.228100 0.017747 BFGS: 46 16:47:46 -168.231002 0.060825 BFGS: 47 16:47:46 -168.250905 0.168263 BFGS: 48 16:47:46 -168.293524 0.145303 BFGS: 49 16:47:46 -168.300172 0.102438 BFGS: 50 16:47:46 -168.303780 0.099620 BFGS: 51 16:47:46 -168.304088 0.090649 BFGS: 52 16:47:46 -168.306648 0.071943 BFGS: 53 16:47:46 -168.307390 0.050656 BFGS: 54 16:47:46 -168.307960 0.035928 BFGS: 55 16:47:46 -168.308313 0.032745 BFGS: 56 16:47:46 -168.308603 0.022273 BFGS: 57 16:47:46 -168.308699 0.016758 BFGS: 58 16:47:46 -168.308748 0.009922 BFGS: 59 16:47:46 -168.308778 0.007766 BFGS: 60 16:47:46 -168.308797 0.006190 BFGS: 61 16:47:46 -168.308805 0.004310 BFGS: 62 16:47:46 -168.308808 0.003711 BFGS: 63 16:47:46 -168.308810 0.003343 BFGS: 64 16:47:46 -168.308812 0.002361 BFGS: 65 16:47:46 -168.308813 0.001462 BFGS: 66 16:47:46 -168.308814 0.000872 BFGS: 67 16:47:46 -168.308814 0.000641 BFGS: 68 16:47:46 -168.308814 0.000485 BFGS: 69 16:47:46 -168.308814 0.000266 BFGS: 70 16:47:46 -168.308814 0.000114 BFGS: 71 16:47:46 -168.308814 0.000080 BFGS: 72 16:47:46 -168.308814 0.000045 BFGS: 73 16:47:46 -168.308814 0.000026 BFGS: 74 16:47:46 -168.308814 0.000015 BFGS: 75 16:47:46 -168.308814 0.000007 BFGS: 76 16:47:46 -168.308814 0.000002 BFGS: 77 16:47:46 -168.308814 0.000001 BFGS: 78 16:47:46 -168.308814 0.000001 BFGS: 79 16:47:46 -168.308814 0.000000 BFGS: 80 16:47:46 -168.308814 0.000000 BFGS: 81 16:47:46 -168.308814 0.000000 BFGS: 82 16:47:46 -168.308814 0.000000 BFGS: 83 16:47:46 -168.308814 0.000000 BFGS: 84 16:47:46 -168.308814 0.000000 BFGS: 85 16:47:46 -168.308814 0.000000 BFGS: 86 16:47:46 -168.308814 0.000000 BFGS: 87 16:47:46 -168.308814 0.000000 Minimization converged after 87 steps. Maximum force component: 7.18023915231782e-09 eV/Angstrom Maximum stress component: 4.8835416734829154e-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'] basis = [[0.00000000e+00 5.00000000e-01 6.24741101e-01] [5.00000000e-01 2.62511545e-34 3.75258899e-01] [7.32535408e-01 8.88874933e-01 1.75687687e-01] [2.67464592e-01 1.11125067e-01 1.75687687e-01] [8.88874933e-01 2.67464592e-01 8.24312313e-01] [1.11125067e-01 7.32535408e-01 8.24312313e-01] [2.90584267e-01 7.59818284e-01 3.13869228e-01] [7.09415733e-01 2.40181716e-01 3.13869228e-01] [7.59818284e-01 7.09415733e-01 6.86130772e-01] [2.40181716e-01 2.90584267e-01 6.86130772e-01] [9.91962080e-01 1.57442702e-01 2.94479303e-01] [8.03791964e-03 8.42557298e-01 2.94479303e-01] [1.57442702e-01 8.03791964e-03 7.05520697e-01] [8.42557298e-01 9.91962080e-01 7.05520697e-01] [4.40633771e-01 3.61722643e-01 2.65091366e-01] [5.59366229e-01 6.38277357e-01 2.65091366e-01] [3.61722643e-01 5.59366229e-01 7.34908634e-01] [6.38277357e-01 4.40633771e-01 7.34908634e-01] [1.59363208e-01 4.66445287e-01 1.60431793e-01] [8.40636792e-01 5.33554713e-01 1.60431793e-01] [4.66445287e-01 8.40636792e-01 8.39568207e-01] [5.33554713e-01 1.59363208e-01 8.39568207e-01]] cellpar = Cell([[9.159228260763928, -3.6349247057949355e-18, 2.7880322095537423e-36], [3.634924705794933e-18, 9.15922826076392, 1.2610650471878815e-19], [-2.9934436386673558e-36, 6.211537064551345e-20, 4.786375212901531]]) forces = [[-2.54016460e-31 3.85880557e-29 2.97344943e-09] [ 1.85962297e-45 -3.85880557e-29 -2.97344943e-09] [-1.37278748e-09 -9.73394254e-10 3.19448118e-09] [ 1.37278748e-09 9.73394254e-10 3.19448118e-09] [-9.73394254e-10 1.37278748e-09 -3.19448118e-09] [ 9.73394254e-10 -1.37278748e-09 -3.19448118e-09] [-3.96804995e-09 1.60722290e-09 4.46547389e-10] [ 3.96804995e-09 -1.60722290e-09 4.46547389e-10] [ 1.60722290e-09 3.96804995e-09 -4.46547389e-10] [-1.60722290e-09 -3.96804995e-09 -4.46547389e-10] [-1.57918824e-09 -1.65776749e-09 7.18023915e-09] [ 1.57918824e-09 1.65776749e-09 7.18023915e-09] [-1.65776749e-09 1.57918824e-09 -7.18023915e-09] [ 1.65776749e-09 -1.57918824e-09 -7.18023915e-09] [-1.68362430e-09 4.15576414e-09 1.41010377e-09] [ 1.68362430e-09 -4.15576414e-09 1.41010377e-09] [ 4.15576414e-09 1.68362430e-09 -1.41010377e-09] [-4.15576414e-09 -1.68362430e-09 -1.41010377e-09] [ 2.13582478e-09 -9.24240053e-10 -1.00991978e-09] [-2.13582478e-09 9.24240053e-10 -1.00991978e-09] [-9.24240053e-10 -2.13582478e-09 1.00991978e-09] [ 9.24240053e-10 2.13582478e-09 1.00991978e-09]] stress = [ 4.88354167e-11 4.88354167e-11 1.44455927e-11 -5.36037238e-30 2.80714046e-47 -2.75739797e-45] energy per atom = -7.650400634631066 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73