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: 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 0.75590665] [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 17:41:58 -235.461545 2.1508 BFGS: 1 17:41:58 -235.860524 2.0250 BFGS: 2 17:41:59 -236.306718 1.7973 BFGS: 3 17:41:59 -236.592320 1.5875 BFGS: 4 17:41:59 -236.800616 1.3944 BFGS: 5 17:41:59 -236.964604 1.2129 BFGS: 6 17:41:59 -237.100113 1.0404 BFGS: 7 17:41:59 -237.216954 0.8777 BFGS: 8 17:41:59 -237.320858 0.7241 BFGS: 9 17:41:59 -237.414436 0.7050 BFGS: 10 17:41:59 -237.499008 0.6603 BFGS: 11 17:41:59 -237.575512 0.5890 BFGS: 12 17:41:59 -237.644191 0.4868 BFGS: 13 17:41:59 -237.702636 0.3500 BFGS: 14 17:41:59 -237.745812 0.3373 BFGS: 15 17:41:59 -237.771264 0.3992 BFGS: 16 17:41:59 -237.797580 0.3651 BFGS: 17 17:41:59 -237.831511 0.3045 BFGS: 18 17:41:59 -237.843246 0.2653 BFGS: 19 17:41:59 -237.858411 0.1301 BFGS: 20 17:41:59 -237.864296 0.1192 BFGS: 21 17:41:59 -237.866759 0.0980 BFGS: 22 17:41:59 -237.868268 0.1137 BFGS: 23 17:41:59 -237.870351 0.1209 BFGS: 24 17:41:59 -237.872447 0.1098 BFGS: 25 17:41:59 -237.874338 0.0844 BFGS: 26 17:41:59 -237.875645 0.0601 BFGS: 27 17:41:59 -237.876443 0.0464 BFGS: 28 17:41:59 -237.876874 0.0435 BFGS: 29 17:41:59 -237.877188 0.0438 BFGS: 30 17:41:59 -237.877530 0.0421 BFGS: 31 17:41:59 -237.877886 0.0345 BFGS: 32 17:41:59 -237.878160 0.0214 BFGS: 33 17:41:59 -237.878302 0.0153 BFGS: 34 17:41:59 -237.878362 0.0135 BFGS: 35 17:41:59 -237.878391 0.0075 BFGS: 36 17:41:59 -237.878406 0.0059 BFGS: 37 17:41:59 -237.878414 0.0050 BFGS: 38 17:41:59 -237.878419 0.0060 BFGS: 39 17:41:59 -237.878425 0.0052 BFGS: 40 17:41:59 -237.878430 0.0042 BFGS: 41 17:41:59 -237.878434 0.0038 BFGS: 42 17:41:59 -237.878438 0.0033 BFGS: 43 17:41:59 -237.878441 0.0027 BFGS: 44 17:41:59 -237.878444 0.0029 BFGS: 45 17:41:59 -237.878445 0.0028 BFGS: 46 17:41:59 -237.878447 0.0036 BFGS: 47 17:41:59 -237.878451 0.0047 BFGS: 48 17:41:59 -237.878461 0.0081 BFGS: 49 17:41:59 -237.878616 0.0282 BFGS: 50 17:41:59 -237.879915 0.0502 BFGS: 51 17:41:59 -237.886087 0.1012 BFGS: 52 17:41:59 -237.912733 0.2659 BFGS: 53 17:41:59 -238.000438 0.3962 BFGS: 54 17:41:59 -238.090721 0.2543 BFGS: 55 17:41:59 -238.117521 0.2110 BFGS: 56 17:41:59 -238.125174 0.1208 BFGS: 57 17:41:59 -238.128396 0.0736 BFGS: 58 17:41:59 -238.130580 0.0259 BFGS: 59 17:41:59 -238.131163 0.0213 BFGS: 60 17:41:59 -238.131320 0.0252 BFGS: 61 17:41:59 -238.131442 0.0201 BFGS: 62 17:42:00 -238.131564 0.0107 BFGS: 63 17:42:00 -238.131622 0.0089 BFGS: 64 17:42:00 -238.131637 0.0045 BFGS: 65 17:42:00 -238.131641 0.0023 BFGS: 66 17:42:00 -238.131643 0.0014 BFGS: 67 17:42:00 -238.131644 0.0007 BFGS: 68 17:42:00 -238.131644 0.0005 BFGS: 69 17:42:00 -238.131644 0.0004 BFGS: 70 17:42:00 -238.131644 0.0004 BFGS: 71 17:42:00 -238.131644 0.0002 BFGS: 72 17:42:00 -238.131644 0.0001 BFGS: 73 17:42:00 -238.131644 0.0000 BFGS: 74 17:42:00 -238.131644 0.0000 BFGS: 75 17:42:00 -238.131644 0.0000 BFGS: 76 17:42:00 -238.131644 0.0000 BFGS: 77 17:42:00 -238.131644 0.0000 BFGS: 78 17:42:00 -238.131644 0.0000 BFGS: 79 17:42:00 -238.131644 0.0000 BFGS: 80 17:42:00 -238.131644 0.0000 Minimization converged after 80 steps. Maximum force component: 5.4808268895589746e-09 eV/Angstrom Maximum stress component: 1.1138429526464224e-10 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 = [[0.00000000e+00 5.00000000e-01 7.80511825e-01] [5.00000000e-01 1.23235901e-32 2.19488175e-01] [8.11091774e-01 3.11091774e-01 9.79060000e-01] [1.88908226e-01 6.88908226e-01 9.79060000e-01] [3.11091774e-01 1.88908226e-01 2.09400005e-02] [6.88908226e-01 8.11091774e-01 2.09400005e-02] [5.98878068e-01 9.88780677e-02 7.23811789e-01] [4.01121932e-01 9.01121932e-01 7.23811789e-01] [9.88780677e-02 4.01121932e-01 2.76188211e-01] [9.01121932e-01 5.98878068e-01 2.76188211e-01] [1.72102687e-01 6.72102687e-01 4.77855533e-01] [8.27897313e-01 3.27897313e-01 4.77855533e-01] [6.72102687e-01 8.27897313e-01 5.22144467e-01] [3.27897313e-01 1.72102687e-01 5.22144467e-01] [4.22281630e-02 1.31659072e-01 2.43991473e-01] [9.57771837e-01 8.68340928e-01 2.43991473e-01] [1.31659072e-01 9.57771837e-01 7.56008527e-01] [8.68340928e-01 4.22281630e-02 7.56008527e-01] [4.57771837e-01 6.31659072e-01 7.56008527e-01] [5.42228163e-01 3.68340928e-01 7.56008527e-01] [3.68340928e-01 4.57771837e-01 2.43991473e-01] [6.31659072e-01 5.42228163e-01 2.43991473e-01] [7.64564389e-01 6.72471259e-02 2.58541721e-01] [2.35435611e-01 9.32752874e-01 2.58541721e-01] [6.72471259e-02 2.35435611e-01 7.41458279e-01] [9.32752874e-01 7.64564389e-01 7.41458279e-01] [7.35435611e-01 5.67247126e-01 7.41458279e-01] [2.64564389e-01 4.32752874e-01 7.41458279e-01] [4.32752874e-01 7.35435611e-01 2.58541721e-01] [5.67247126e-01 2.64564389e-01 2.58541721e-01]] cellpar = Cell([[10.091288904804994, 1.0887999668350281e-35, -1.3168173228898092e-40], [6.16887956812586e-36, 10.091288904804987, -3.559460523950494e-19], [4.488833501249222e-36, -1.833722931637426e-19, 5.342672205081313]]) forces = [[-5.20964490e-46 2.12817992e-29 -6.20059198e-10] [ 5.20964490e-46 -2.04111060e-29 6.20059198e-10] [ 4.61585386e-10 4.61585386e-10 -4.18920969e-09] [-4.61585386e-10 -4.61585386e-10 -4.18920969e-09] [ 4.61585386e-10 -4.61585386e-10 4.18920969e-09] [-4.61585386e-10 4.61585386e-10 4.18920969e-09] [ 2.07429721e-09 2.07429721e-09 -6.34545735e-10] [-2.07429721e-09 -2.07429721e-09 -6.34545735e-10] [ 2.07429721e-09 -2.07429721e-09 6.34545735e-10] [-2.07429721e-09 2.07429721e-09 6.34545735e-10] [ 3.56928627e-11 3.56928627e-11 5.48082689e-09] [-3.56928627e-11 -3.56928627e-11 5.48082689e-09] [ 3.56928627e-11 -3.56928627e-11 -5.48082689e-09] [-3.56928627e-11 3.56928627e-11 -5.48082689e-09] [-1.40125782e-09 1.04267772e-09 -1.42379925e-09] [ 1.40125782e-09 -1.04267772e-09 -1.42379925e-09] [ 1.04267772e-09 1.40125782e-09 1.42379925e-09] [-1.04267772e-09 -1.40125782e-09 1.42379925e-09] [ 1.40125782e-09 1.04267772e-09 1.42379925e-09] [-1.40125782e-09 -1.04267772e-09 1.42379925e-09] [-1.04267772e-09 1.40125782e-09 -1.42379925e-09] [ 1.04267772e-09 -1.40125782e-09 -1.42379925e-09] [ 1.01855878e-09 -2.68927412e-10 -6.31884679e-10] [-1.01855878e-09 2.68927412e-10 -6.31884679e-10] [-2.68927412e-10 -1.01855878e-09 6.31884679e-10] [ 2.68927412e-10 1.01855878e-09 6.31884679e-10] [-1.01855878e-09 -2.68927412e-10 6.31884679e-10] [ 1.01855878e-09 2.68927412e-10 6.31884679e-10] [ 2.68927412e-10 -1.01855878e-09 -6.31884679e-10] [-2.68927412e-10 1.01855878e-09 -6.31884679e-10]] stress = [ 1.11384295e-10 1.11384295e-10 3.21646611e-11 -9.82360072e-27 3.65792901e-33 -1.01527925e-49] energy per atom = -7.937721464145623 =============================================== 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 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