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 17:56:04 -235.461545 2.150785 BFGS: 1 17:56:04 -235.860524 2.024963 BFGS: 2 17:56:04 -236.306718 1.797282 BFGS: 3 17:56:04 -236.592320 1.587474 BFGS: 4 17:56:04 -236.800616 1.394407 BFGS: 5 17:56:05 -236.964604 1.212856 BFGS: 6 17:56:05 -237.100113 1.040373 BFGS: 7 17:56:05 -237.216954 0.877657 BFGS: 8 17:56:05 -237.320858 0.724124 BFGS: 9 17:56:05 -237.414436 0.704961 BFGS: 10 17:56:05 -237.499008 0.660286 BFGS: 11 17:56:06 -237.575512 0.589016 BFGS: 12 17:56:06 -237.644191 0.486805 BFGS: 13 17:56:06 -237.702636 0.349986 BFGS: 14 17:56:06 -237.745812 0.337254 BFGS: 15 17:56:06 -237.771264 0.399249 BFGS: 16 17:56:06 -237.797580 0.365137 BFGS: 17 17:56:06 -237.831511 0.304470 BFGS: 18 17:56:07 -237.843246 0.265347 BFGS: 19 17:56:07 -237.858411 0.130065 BFGS: 20 17:56:07 -237.864296 0.119243 BFGS: 21 17:56:07 -237.866759 0.097981 BFGS: 22 17:56:07 -237.868268 0.113730 BFGS: 23 17:56:07 -237.870351 0.120884 BFGS: 24 17:56:07 -237.872447 0.109794 BFGS: 25 17:56:07 -237.874338 0.084398 BFGS: 26 17:56:07 -237.875645 0.060098 BFGS: 27 17:56:07 -237.876443 0.046414 BFGS: 28 17:56:08 -237.876874 0.043462 BFGS: 29 17:56:08 -237.877188 0.043774 BFGS: 30 17:56:08 -237.877530 0.042096 BFGS: 31 17:56:08 -237.877886 0.034473 BFGS: 32 17:56:08 -237.878160 0.021410 BFGS: 33 17:56:09 -237.878302 0.015310 BFGS: 34 17:56:09 -237.878362 0.013508 BFGS: 35 17:56:10 -237.878391 0.007521 BFGS: 36 17:56:10 -237.878406 0.005892 BFGS: 37 17:56:10 -237.878414 0.005032 BFGS: 38 17:56:10 -237.878419 0.006043 BFGS: 39 17:56:10 -237.878425 0.005222 BFGS: 40 17:56:10 -237.878430 0.004163 BFGS: 41 17:56:10 -237.878434 0.003754 BFGS: 42 17:56:11 -237.878438 0.003320 BFGS: 43 17:56:11 -237.878441 0.002660 BFGS: 44 17:56:11 -237.878444 0.002902 BFGS: 45 17:56:11 -237.878445 0.002758 BFGS: 46 17:56:11 -237.878447 0.003625 BFGS: 47 17:56:11 -237.878451 0.004664 BFGS: 48 17:56:12 -237.878461 0.008139 BFGS: 49 17:56:12 -237.878616 0.028161 BFGS: 50 17:56:12 -237.879915 0.050184 BFGS: 51 17:56:12 -237.886087 0.101180 BFGS: 52 17:56:12 -237.912733 0.265864 BFGS: 53 17:56:12 -238.000438 0.396247 BFGS: 54 17:56:13 -238.090721 0.254291 BFGS: 55 17:56:13 -238.117521 0.211001 BFGS: 56 17:56:13 -238.125174 0.120782 BFGS: 57 17:56:13 -238.128396 0.073620 BFGS: 58 17:56:13 -238.130580 0.025910 BFGS: 59 17:56:13 -238.131163 0.021280 BFGS: 60 17:56:14 -238.131320 0.025192 BFGS: 61 17:56:14 -238.131442 0.020131 BFGS: 62 17:56:14 -238.131564 0.010663 BFGS: 63 17:56:14 -238.131622 0.008906 BFGS: 64 17:56:14 -238.131637 0.004463 BFGS: 65 17:56:15 -238.131641 0.002349 BFGS: 66 17:56:15 -238.131643 0.001409 BFGS: 67 17:56:15 -238.131644 0.000672 BFGS: 68 17:56:15 -238.131644 0.000473 BFGS: 69 17:56:16 -238.131644 0.000437 BFGS: 70 17:56:16 -238.131644 0.000382 BFGS: 71 17:56:16 -238.131644 0.000211 BFGS: 72 17:56:16 -238.131644 0.000067 BFGS: 73 17:56:16 -238.131644 0.000026 BFGS: 74 17:56:16 -238.131644 0.000011 BFGS: 75 17:56:17 -238.131644 0.000003 BFGS: 76 17:56:17 -238.131644 0.000001 BFGS: 77 17:56:17 -238.131644 0.000000 BFGS: 78 17:56:17 -238.131644 0.000000 BFGS: 79 17:56:18 -238.131644 0.000000 BFGS: 80 17:56:18 -238.131644 0.000000 Minimization converged after 80 steps. Maximum force component: 5.480802436896859e-09 eV/Angstrom Maximum stress component: 1.1138293081576034e-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 = [[1.04323958e-32 5.00000000e-01 7.80511825e-01] [5.00000000e-01 2.92860459e-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([[10.09128890480498, 3.8111914871329694e-36, 7.534322513978415e-39], [-2.9862972501970494e-36, 10.091288904804992, -8.505424674111906e-19], [1.8162591222760645e-37, -4.2604822598878555e-19, 5.342672205081314]]) forces = [[-2.10791255e-47 4.96950402e-29 -6.20059420e-10] [ 2.10791255e-47 -4.94462707e-29 6.20059420e-10] [ 4.61565230e-10 4.61565230e-10 -4.18918288e-09] [-4.61565230e-10 -4.61565230e-10 -4.18918288e-09] [ 4.61565230e-10 -4.61565230e-10 4.18918288e-09] [-4.61565230e-10 4.61565230e-10 4.18918288e-09] [ 2.07431671e-09 2.07431671e-09 -6.34542242e-10] [-2.07431671e-09 -2.07431671e-09 -6.34542242e-10] [ 2.07431671e-09 -2.07431671e-09 6.34542242e-10] [-2.07431671e-09 2.07431671e-09 6.34542242e-10] [ 3.57115275e-11 3.57115275e-11 5.48080244e-09] [-3.57115275e-11 -3.57115275e-11 5.48080244e-09] [ 3.57115275e-11 -3.57115275e-11 -5.48080244e-09] [-3.57115275e-11 3.57115275e-11 -5.48080244e-09] [-1.40124813e-09 1.04270090e-09 -1.42379755e-09] [ 1.40124813e-09 -1.04270090e-09 -1.42379755e-09] [ 1.04270090e-09 1.40124813e-09 1.42379755e-09] [-1.04270090e-09 -1.40124813e-09 1.42379755e-09] [ 1.40124813e-09 1.04270090e-09 1.42379755e-09] [-1.40124813e-09 -1.04270090e-09 1.42379755e-09] [-1.04270090e-09 1.40124813e-09 -1.42379755e-09] [ 1.04270090e-09 -1.40124813e-09 -1.42379755e-09] [ 1.01856182e-09 -2.68904699e-10 -6.31885166e-10] [-1.01856182e-09 2.68904699e-10 -6.31885166e-10] [-2.68904699e-10 -1.01856182e-09 6.31885166e-10] [ 2.68904699e-10 1.01856182e-09 6.31885166e-10] [-1.01856182e-09 -2.68904699e-10 6.31885166e-10] [ 1.01856182e-09 2.68904699e-10 6.31885166e-10] [ 2.68904699e-10 -1.01856182e-09 -6.31885166e-10] [-2.68904699e-10 1.01856182e-09 -6.31885166e-10]] stress = [ 1.11382931e-10 1.11382931e-10 3.21640403e-11 -2.75964692e-27 -3.42113883e-48 2.23887683e-63] energy per atom = -7.937721464145615 =============================================== 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