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 17:35:06 -165.623645 2.4767 BFGS: 1 17:35:06 -166.027649 2.2906 BFGS: 2 17:35:06 -166.452860 2.0488 BFGS: 3 17:35:06 -166.782434 1.8071 BFGS: 4 17:35:06 -167.059886 1.5745 BFGS: 5 17:35:06 -167.299622 1.3383 BFGS: 6 17:35:06 -167.503340 1.0959 BFGS: 7 17:35:06 -167.669260 0.9254 BFGS: 8 17:35:06 -167.797947 0.7466 BFGS: 9 17:35:06 -167.892929 0.5637 BFGS: 10 17:35:06 -167.962123 0.5151 BFGS: 11 17:35:06 -168.017492 0.5219 BFGS: 12 17:35:06 -168.071486 0.4576 BFGS: 13 17:35:06 -168.123466 0.3563 BFGS: 14 17:35:06 -168.150001 0.3205 BFGS: 15 17:35:06 -168.169054 0.2099 BFGS: 16 17:35:07 -168.175070 0.1783 BFGS: 17 17:35:07 -168.181780 0.1782 BFGS: 18 17:35:07 -168.186243 0.2048 BFGS: 19 17:35:07 -168.191577 0.2373 BFGS: 20 17:35:07 -168.198636 0.2523 BFGS: 21 17:35:07 -168.207165 0.2241 BFGS: 22 17:35:07 -168.213888 0.1544 BFGS: 23 17:35:07 -168.218108 0.1101 BFGS: 24 17:35:07 -168.220911 0.0996 BFGS: 25 17:35:07 -168.223206 0.0948 BFGS: 26 17:35:07 -168.224948 0.0704 BFGS: 27 17:35:07 -168.226178 0.0631 BFGS: 28 17:35:07 -168.226988 0.0459 BFGS: 29 17:35:07 -168.227403 0.0285 BFGS: 30 17:35:07 -168.227606 0.0230 BFGS: 31 17:35:07 -168.227725 0.0220 BFGS: 32 17:35:07 -168.227818 0.0180 BFGS: 33 17:35:07 -168.227885 0.0139 BFGS: 34 17:35:07 -168.227919 0.0094 BFGS: 35 17:35:07 -168.227934 0.0061 BFGS: 36 17:35:07 -168.227945 0.0054 BFGS: 37 17:35:07 -168.227954 0.0057 BFGS: 38 17:35:07 -168.227962 0.0046 BFGS: 39 17:35:07 -168.227968 0.0040 BFGS: 40 17:35:07 -168.227974 0.0048 BFGS: 41 17:35:07 -168.227981 0.0050 BFGS: 42 17:35:07 -168.227991 0.0069 BFGS: 43 17:35:07 -168.228009 0.0099 BFGS: 44 17:35:07 -168.228038 0.0128 BFGS: 45 17:35:07 -168.228100 0.0177 BFGS: 46 17:35:07 -168.231002 0.0608 BFGS: 47 17:35:07 -168.250905 0.1683 BFGS: 48 17:35:07 -168.293524 0.1453 BFGS: 49 17:35:07 -168.300172 0.1024 BFGS: 50 17:35:07 -168.303780 0.0996 BFGS: 51 17:35:07 -168.304088 0.0906 BFGS: 52 17:35:07 -168.306648 0.0719 BFGS: 53 17:35:07 -168.307390 0.0507 BFGS: 54 17:35:07 -168.307960 0.0359 BFGS: 55 17:35:08 -168.308313 0.0327 BFGS: 56 17:35:08 -168.308603 0.0223 BFGS: 57 17:35:08 -168.308699 0.0168 BFGS: 58 17:35:08 -168.308748 0.0099 BFGS: 59 17:35:08 -168.308778 0.0078 BFGS: 60 17:35:08 -168.308797 0.0062 BFGS: 61 17:35:08 -168.308805 0.0043 BFGS: 62 17:35:08 -168.308808 0.0037 BFGS: 63 17:35:08 -168.308810 0.0033 BFGS: 64 17:35:08 -168.308812 0.0024 BFGS: 65 17:35:08 -168.308813 0.0015 BFGS: 66 17:35:08 -168.308814 0.0009 BFGS: 67 17:35:08 -168.308814 0.0006 BFGS: 68 17:35:08 -168.308814 0.0005 BFGS: 69 17:35:08 -168.308814 0.0003 BFGS: 70 17:35:08 -168.308814 0.0001 BFGS: 71 17:35:08 -168.308814 0.0001 BFGS: 72 17:35:08 -168.308814 0.0000 BFGS: 73 17:35:08 -168.308814 0.0000 BFGS: 74 17:35:08 -168.308814 0.0000 BFGS: 75 17:35:08 -168.308814 0.0000 BFGS: 76 17:35:08 -168.308814 0.0000 BFGS: 77 17:35:08 -168.308814 0.0000 BFGS: 78 17:35:08 -168.308814 0.0000 BFGS: 79 17:35:08 -168.308814 0.0000 BFGS: 80 17:35:08 -168.308814 0.0000 BFGS: 81 17:35:08 -168.308814 0.0000 BFGS: 82 17:35:08 -168.308814 0.0000 BFGS: 83 17:35:08 -168.308814 0.0000 BFGS: 84 17:35:08 -168.308814 0.0000 BFGS: 85 17:35:08 -168.308814 0.0000 BFGS: 86 17:35:08 -168.308814 0.0000 BFGS: 87 17:35:08 -168.308814 0.0000 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