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: SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000 ==== 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 17:56:45 -353.552598 1.004469 BFGS: 1 17:56:45 -353.621686 0.976035 BFGS: 2 17:56:45 -353.796745 0.876862 BFGS: 3 17:56:45 -353.906650 0.777182 BFGS: 4 17:56:45 -353.978960 0.676034 BFGS: 5 17:56:45 -354.033991 0.572856 BFGS: 6 17:56:45 -354.083226 0.467244 BFGS: 7 17:56:46 -354.130453 0.358883 BFGS: 8 17:56:46 -354.175091 0.300036 BFGS: 9 17:56:46 -354.213070 0.218452 BFGS: 10 17:56:46 -354.234797 0.206877 BFGS: 11 17:56:46 -354.240452 0.206183 BFGS: 12 17:56:46 -354.244988 0.185338 BFGS: 13 17:56:46 -354.247191 0.173036 BFGS: 14 17:56:46 -354.250747 0.160719 BFGS: 15 17:56:46 -354.254188 0.157481 BFGS: 16 17:56:46 -354.257821 0.158269 BFGS: 17 17:56:46 -354.261057 0.154809 BFGS: 18 17:56:46 -354.264370 0.139445 BFGS: 19 17:56:46 -354.267863 0.108826 BFGS: 20 17:56:46 -354.271546 0.107318 BFGS: 21 17:56:46 -354.274793 0.077708 BFGS: 22 17:56:46 -354.276882 0.041350 BFGS: 23 17:56:46 -354.277854 0.042122 BFGS: 24 17:56:46 -354.278324 0.044989 BFGS: 25 17:56:46 -354.278643 0.032190 BFGS: 26 17:56:46 -354.278859 0.014752 BFGS: 27 17:56:46 -354.278979 0.014769 BFGS: 28 17:56:46 -354.279061 0.016535 BFGS: 29 17:56:46 -354.279146 0.012787 BFGS: 30 17:56:46 -354.279237 0.012389 BFGS: 31 17:56:46 -354.279313 0.012396 BFGS: 32 17:56:46 -354.279374 0.012107 BFGS: 33 17:56:47 -354.279436 0.013332 BFGS: 34 17:56:47 -354.279499 0.010223 BFGS: 35 17:56:47 -354.279540 0.004778 BFGS: 36 17:56:47 -354.279553 0.002843 BFGS: 37 17:56:47 -354.279556 0.002109 BFGS: 38 17:56:47 -354.279558 0.001737 BFGS: 39 17:56:47 -354.279560 0.001286 BFGS: 40 17:56:47 -354.279561 0.001551 BFGS: 41 17:56:47 -354.279562 0.001493 BFGS: 42 17:56:47 -354.279563 0.001318 BFGS: 43 17:56:47 -354.279563 0.001380 BFGS: 44 17:56:47 -354.279564 0.001217 BFGS: 45 17:56:47 -354.279564 0.000925 BFGS: 46 17:56:47 -354.279565 0.000636 BFGS: 47 17:56:47 -354.279565 0.000460 BFGS: 48 17:56:47 -354.279565 0.000428 BFGS: 49 17:56:47 -354.279565 0.000322 BFGS: 50 17:56:48 -354.279565 0.000222 BFGS: 51 17:56:48 -354.279565 0.000176 BFGS: 52 17:56:48 -354.279565 0.000128 BFGS: 53 17:56:48 -354.279565 0.000145 BFGS: 54 17:56:48 -354.279565 0.000135 BFGS: 55 17:56:48 -354.279565 0.000090 BFGS: 56 17:56:48 -354.279565 0.000031 BFGS: 57 17:56:48 -354.279565 0.000012 BFGS: 58 17:56:48 -354.279565 0.000006 BFGS: 59 17:56:48 -354.279565 0.000006 BFGS: 60 17:56:48 -354.279565 0.000005 BFGS: 61 17:56:48 -354.279565 0.000003 BFGS: 62 17:56:48 -354.279565 0.000002 BFGS: 63 17:56:48 -354.279565 0.000001 BFGS: 64 17:56:48 -354.279565 0.000001 BFGS: 65 17:56:48 -354.279565 0.000001 BFGS: 66 17:56:48 -354.279565 0.000001 BFGS: 67 17:56:48 -354.279565 0.000001 BFGS: 68 17:56:48 -354.279565 0.000000 BFGS: 69 17:56:48 -354.279565 0.000000 BFGS: 70 17:56:48 -354.279565 0.000000 BFGS: 71 17:56:48 -354.279565 0.000000 BFGS: 72 17:56:48 -354.279565 0.000000 BFGS: 73 17:56:48 -354.279565 0.000000 BFGS: 74 17:56:48 -354.279565 0.000000 BFGS: 75 17:56:48 -354.279565 0.000000 BFGS: 76 17:56:48 -354.279565 0.000000 BFGS: 77 17:56:48 -354.279565 0.000000 BFGS: 78 17:56:49 -354.279565 0.000000 BFGS: 79 17:56:49 -354.279565 0.000000 BFGS: 80 17:56:49 -354.279565 0.000000 BFGS: 81 17:56:49 -354.279565 0.000000 BFGS: 82 17:56:49 -354.279565 0.000000 BFGS: 83 17:56:49 -354.279565 0.000000 Minimization converged after 83 steps. Maximum force component: 9.00610559045889e-09 eV/Angstrom Maximum stress component: 4.562405099285045e-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', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[2.48820489e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.04469360e-33 2.50000000e-01] [8.18130515e-01 3.18130515e-01 3.03265462e-03] [1.81869485e-01 6.81869485e-01 3.03265462e-03] [3.18130515e-01 1.81869485e-01 9.96967345e-01] [6.81869485e-01 8.18130515e-01 9.96967345e-01] [6.05224500e-01 1.05224500e-01 7.50000000e-01] [3.94775500e-01 8.94775500e-01 7.50000000e-01] [1.05224500e-01 3.94775500e-01 2.50000000e-01] [8.94775500e-01 6.05224500e-01 2.50000000e-01] [1.81869485e-01 6.81869485e-01 4.96967345e-01] [8.18130515e-01 3.18130515e-01 4.96967345e-01] [6.81869485e-01 8.18130515e-01 5.03032655e-01] [3.18130515e-01 1.81869485e-01 5.03032655e-01] [3.34899206e-02 1.26652614e-01 2.50000000e-01] [9.66510079e-01 8.73347386e-01 2.50000000e-01] [1.26652614e-01 9.66510079e-01 7.50000000e-01] [8.73347386e-01 3.34899206e-02 7.50000000e-01] [4.66510079e-01 6.26652614e-01 7.50000000e-01] [5.33489921e-01 3.73347386e-01 7.50000000e-01] [3.73347386e-01 4.66510079e-01 2.50000000e-01] [6.26652614e-01 5.33489921e-01 2.50000000e-01] [7.57582398e-01 6.63168319e-02 2.50000000e-01] [2.42417602e-01 9.33683168e-01 2.50000000e-01] [6.63168319e-02 2.42417602e-01 7.50000000e-01] [9.33683168e-01 7.57582398e-01 7.50000000e-01] [7.42417602e-01 5.66316832e-01 7.50000000e-01] [2.57582398e-01 4.33683168e-01 7.50000000e-01] [4.33683168e-01 7.42417602e-01 2.50000000e-01] [5.66316832e-01 2.57582398e-01 2.50000000e-01]] cellpar = Cell([[10.152474994869108, 3.739717514316167e-36, -8.415064715749448e-39], [-3.609805681643224e-36, 10.152474994869088, 3.830783738161849e-18], [-2.920636331282579e-37, 2.0014064382503853e-18, 5.380730591256141]]) forces = [[ 1.00111133e-30 3.34989411e-27 9.00610559e-09] [ 1.00111133e-30 -3.34989411e-27 -9.00610559e-09] [ 8.50245173e-10 8.50245173e-10 -2.25151564e-09] [-8.50245173e-10 -8.50245173e-10 -2.25151564e-09] [ 8.50245173e-10 -8.50245173e-10 2.25151564e-09] [-8.50245173e-10 8.50245173e-10 2.25151564e-09] [-2.00752547e-10 -2.00752547e-10 6.49750890e-09] [ 2.00752547e-10 2.00752547e-10 6.49750890e-09] [-2.00752547e-10 2.00752547e-10 -6.49750890e-09] [ 2.00752547e-10 -2.00752547e-10 -6.49750890e-09] [-3.90790003e-10 -3.90790003e-10 -9.55525561e-10] [ 3.90790003e-10 3.90790003e-10 -9.55525561e-10] [-3.90790003e-10 3.90790003e-10 9.55525561e-10] [ 3.90790003e-10 -3.90790003e-10 9.55525561e-10] [-1.69534395e-09 -6.00163261e-10 -1.59588043e-09] [ 1.69534395e-09 6.00163261e-10 -1.59588043e-09] [-6.00163261e-10 1.69534395e-09 1.59588043e-09] [ 6.00163261e-10 -1.69534395e-09 1.59588043e-09] [ 1.69534395e-09 -6.00163261e-10 1.59588043e-09] [-1.69534395e-09 6.00163261e-10 1.59588043e-09] [ 6.00163261e-10 1.69534395e-09 -1.59588043e-09] [-6.00163261e-10 -1.69534395e-09 -1.59588043e-09] [-6.88333927e-11 -4.38464262e-10 -3.57491908e-09] [ 6.88333927e-11 4.38464262e-10 -3.57491908e-09] [-4.38464262e-10 6.88333927e-11 3.57491908e-09] [ 4.38464262e-10 -6.88333927e-11 3.57491908e-09] [ 6.88333927e-11 -4.38464262e-10 3.57491908e-09] [-6.88333927e-11 4.38464262e-10 3.57491908e-09] [ 4.38464262e-10 6.88333927e-11 -3.57491908e-09] [-4.38464262e-10 -6.88333927e-11 -3.57491908e-09]] stress = [4.56240510e-11 4.56240510e-11 4.47991246e-11 2.63343760e-26 4.51270848e-34 1.23750188e-49] energy per atom = -3.4349288430542506 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP30_113_c3e2f, while relaxed is A_tP30_136_af2ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.