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 09:51:43 -165.623645 2.476738 BFGS: 1 09:51:43 -166.027649 2.290637 BFGS: 2 09:51:43 -166.452860 2.048807 BFGS: 3 09:51:43 -166.782434 1.807064 BFGS: 4 09:51:43 -167.059886 1.574453 BFGS: 5 09:51:44 -167.299622 1.338340 BFGS: 6 09:51:44 -167.503340 1.095936 BFGS: 7 09:51:44 -167.669260 0.925429 BFGS: 8 09:51:44 -167.797947 0.746633 BFGS: 9 09:51:44 -167.892929 0.563652 BFGS: 10 09:51:44 -167.962123 0.515121 BFGS: 11 09:51:44 -168.017492 0.521925 BFGS: 12 09:51:44 -168.071486 0.457577 BFGS: 13 09:51:44 -168.123466 0.356266 BFGS: 14 09:51:44 -168.150001 0.320501 BFGS: 15 09:51:44 -168.169054 0.209898 BFGS: 16 09:51:44 -168.175070 0.178286 BFGS: 17 09:51:44 -168.181780 0.178168 BFGS: 18 09:51:45 -168.186243 0.204787 BFGS: 19 09:51:45 -168.191577 0.237280 BFGS: 20 09:51:45 -168.198636 0.252333 BFGS: 21 09:51:45 -168.207165 0.224090 BFGS: 22 09:51:45 -168.213888 0.154449 BFGS: 23 09:51:45 -168.218108 0.110134 BFGS: 24 09:51:45 -168.220911 0.099629 BFGS: 25 09:51:45 -168.223206 0.094757 BFGS: 26 09:51:45 -168.224948 0.070407 BFGS: 27 09:51:45 -168.226178 0.063054 BFGS: 28 09:51:45 -168.226988 0.045852 BFGS: 29 09:51:45 -168.227403 0.028500 BFGS: 30 09:51:45 -168.227606 0.023038 BFGS: 31 09:51:45 -168.227725 0.022002 BFGS: 32 09:51:45 -168.227818 0.017984 BFGS: 33 09:51:45 -168.227885 0.013942 BFGS: 34 09:51:45 -168.227919 0.009362 BFGS: 35 09:51:45 -168.227934 0.006074 BFGS: 36 09:51:45 -168.227945 0.005360 BFGS: 37 09:51:45 -168.227954 0.005704 BFGS: 38 09:51:45 -168.227962 0.004650 BFGS: 39 09:51:45 -168.227968 0.004006 BFGS: 40 09:51:45 -168.227974 0.004827 BFGS: 41 09:51:45 -168.227981 0.005039 BFGS: 42 09:51:45 -168.227991 0.006940 BFGS: 43 09:51:45 -168.228009 0.009949 BFGS: 44 09:51:45 -168.228038 0.012754 BFGS: 45 09:51:46 -168.228100 0.017747 BFGS: 46 09:51:46 -168.231002 0.060825 BFGS: 47 09:51:46 -168.250905 0.168263 BFGS: 48 09:51:46 -168.293524 0.145303 BFGS: 49 09:51:46 -168.300172 0.102438 BFGS: 50 09:51:46 -168.303780 0.099620 BFGS: 51 09:51:46 -168.304088 0.090649 BFGS: 52 09:51:46 -168.306648 0.071943 BFGS: 53 09:51:46 -168.307390 0.050656 BFGS: 54 09:51:46 -168.307960 0.035928 BFGS: 55 09:51:46 -168.308313 0.032745 BFGS: 56 09:51:46 -168.308603 0.022273 BFGS: 57 09:51:46 -168.308699 0.016758 BFGS: 58 09:51:46 -168.308748 0.009922 BFGS: 59 09:51:46 -168.308778 0.007766 BFGS: 60 09:51:46 -168.308797 0.006190 BFGS: 61 09:51:46 -168.308805 0.004310 BFGS: 62 09:51:46 -168.308808 0.003711 BFGS: 63 09:51:46 -168.308810 0.003343 BFGS: 64 09:51:46 -168.308812 0.002361 BFGS: 65 09:51:46 -168.308813 0.001462 BFGS: 66 09:51:46 -168.308814 0.000872 BFGS: 67 09:51:46 -168.308814 0.000641 BFGS: 68 09:51:46 -168.308814 0.000485 BFGS: 69 09:51:46 -168.308814 0.000266 BFGS: 70 09:51:46 -168.308814 0.000114 BFGS: 71 09:51:46 -168.308814 0.000080 BFGS: 72 09:51:46 -168.308814 0.000045 BFGS: 73 09:51:47 -168.308814 0.000026 BFGS: 74 09:51:47 -168.308814 0.000015 BFGS: 75 09:51:47 -168.308814 0.000007 BFGS: 76 09:51:47 -168.308814 0.000002 BFGS: 77 09:51:47 -168.308814 0.000001 BFGS: 78 09:51:47 -168.308814 0.000001 BFGS: 79 09:51:47 -168.308814 0.000000 BFGS: 80 09:51:47 -168.308814 0.000000 BFGS: 81 09:51:47 -168.308814 0.000000 BFGS: 82 09:51:47 -168.308814 0.000000 BFGS: 83 09:51:47 -168.308814 0.000000 BFGS: 84 09:51:47 -168.308814 0.000000 BFGS: 85 09:51:47 -168.308814 0.000000 BFGS: 86 09:51:47 -168.308814 0.000000 BFGS: 87 09:51:47 -168.308814 0.000000 Minimization converged after 87 steps. Maximum force component: 7.1802303161016664e-09 eV/Angstrom Maximum stress component: 4.883338132418785e-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 = [[2.10272076e-35 5.00000000e-01 6.24741101e-01] [5.00000000e-01 0.00000000e+00 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([[9.15922826076392, -1.8140082967495886e-18, 3.1540883328999034e-37], [1.8140082967495878e-18, 9.15922826076392, -2.0559835838804463e-19], [5.792505489003954e-36, -1.0152666676129802e-19, 4.786375212901531]]) forces = [[ 3.59845947e-45 -6.32976593e-29 2.97346136e-09] [-3.59859362e-45 6.26202821e-29 -2.97346136e-09] [-1.37280938e-09 -9.73410153e-10 3.19445124e-09] [ 1.37280938e-09 9.73410153e-10 3.19445124e-09] [-9.73410153e-10 1.37280938e-09 -3.19445124e-09] [ 9.73410153e-10 -1.37280938e-09 -3.19445124e-09] [-3.96805699e-09 1.60719719e-09 4.46555664e-10] [ 3.96805699e-09 -1.60719719e-09 4.46555664e-10] [ 1.60719719e-09 3.96805699e-09 -4.46555664e-10] [-1.60719719e-09 -3.96805699e-09 -4.46555664e-10] [-1.57922389e-09 -1.65773339e-09 7.18023032e-09] [ 1.57922389e-09 1.65773339e-09 7.18023032e-09] [-1.65773339e-09 1.57922389e-09 -7.18023032e-09] [ 1.65773339e-09 -1.57922389e-09 -7.18023032e-09] [-1.68364069e-09 4.15576970e-09 1.41010516e-09] [ 1.68364069e-09 -4.15576970e-09 1.41010516e-09] [ 4.15576970e-09 1.68364069e-09 -1.41010516e-09] [-4.15576970e-09 -1.68364069e-09 -1.41010516e-09] [ 2.13587634e-09 -9.24235161e-10 -1.00993323e-09] [-2.13587634e-09 9.24235161e-10 -1.00993323e-09] [-9.24235161e-10 -2.13587634e-09 1.00993323e-09] [ 9.24235161e-10 2.13587634e-09 1.00993323e-09]] stress = [ 4.88333813e-11 4.88333813e-11 1.44447724e-11 1.48502003e-29 -5.43248531e-47 9.00610132e-47] energy per atom = -7.650400634631069 =============================================== 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