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 17:43:36 -353.552598 1.0045 BFGS: 1 17:43:36 -353.621686 0.9760 BFGS: 2 17:43:36 -353.796745 0.8769 BFGS: 3 17:43:36 -353.906650 0.7772 BFGS: 4 17:43:36 -353.978960 0.6760 BFGS: 5 17:43:36 -354.033991 0.5729 BFGS: 6 17:43:36 -354.083226 0.4672 BFGS: 7 17:43:36 -354.130453 0.3589 BFGS: 8 17:43:36 -354.175091 0.3000 BFGS: 9 17:43:36 -354.213070 0.2185 BFGS: 10 17:43:36 -354.234797 0.2069 BFGS: 11 17:43:36 -354.240452 0.2062 BFGS: 12 17:43:36 -354.244988 0.1853 BFGS: 13 17:43:36 -354.247191 0.1730 BFGS: 14 17:43:36 -354.250747 0.1607 BFGS: 15 17:43:36 -354.254188 0.1575 BFGS: 16 17:43:36 -354.257821 0.1583 BFGS: 17 17:43:36 -354.261057 0.1548 BFGS: 18 17:43:36 -354.264370 0.1394 BFGS: 19 17:43:36 -354.267863 0.1088 BFGS: 20 17:43:36 -354.271546 0.1073 BFGS: 21 17:43:36 -354.274793 0.0777 BFGS: 22 17:43:36 -354.276882 0.0413 BFGS: 23 17:43:36 -354.277854 0.0421 BFGS: 24 17:43:36 -354.278324 0.0450 BFGS: 25 17:43:36 -354.278643 0.0322 BFGS: 26 17:43:36 -354.278859 0.0148 BFGS: 27 17:43:36 -354.278979 0.0148 BFGS: 28 17:43:36 -354.279061 0.0165 BFGS: 29 17:43:36 -354.279146 0.0128 BFGS: 30 17:43:36 -354.279237 0.0124 BFGS: 31 17:43:36 -354.279313 0.0124 BFGS: 32 17:43:36 -354.279374 0.0121 BFGS: 33 17:43:36 -354.279436 0.0133 BFGS: 34 17:43:36 -354.279499 0.0102 BFGS: 35 17:43:36 -354.279540 0.0048 BFGS: 36 17:43:36 -354.279553 0.0028 BFGS: 37 17:43:36 -354.279556 0.0021 BFGS: 38 17:43:36 -354.279558 0.0017 BFGS: 39 17:43:36 -354.279560 0.0013 BFGS: 40 17:43:36 -354.279561 0.0016 BFGS: 41 17:43:36 -354.279562 0.0015 BFGS: 42 17:43:36 -354.279563 0.0013 BFGS: 43 17:43:36 -354.279563 0.0014 BFGS: 44 17:43:36 -354.279564 0.0012 BFGS: 45 17:43:36 -354.279564 0.0009 BFGS: 46 17:43:36 -354.279565 0.0006 BFGS: 47 17:43:36 -354.279565 0.0005 BFGS: 48 17:43:36 -354.279565 0.0004 BFGS: 49 17:43:36 -354.279565 0.0003 BFGS: 50 17:43:36 -354.279565 0.0002 BFGS: 51 17:43:36 -354.279565 0.0002 BFGS: 52 17:43:36 -354.279565 0.0001 BFGS: 53 17:43:36 -354.279565 0.0001 BFGS: 54 17:43:36 -354.279565 0.0001 BFGS: 55 17:43:36 -354.279565 0.0001 BFGS: 56 17:43:36 -354.279565 0.0000 BFGS: 57 17:43:36 -354.279565 0.0000 BFGS: 58 17:43:36 -354.279565 0.0000 BFGS: 59 17:43:36 -354.279565 0.0000 BFGS: 60 17:43:36 -354.279565 0.0000 BFGS: 61 17:43:36 -354.279565 0.0000 BFGS: 62 17:43:36 -354.279565 0.0000 BFGS: 63 17:43:36 -354.279565 0.0000 BFGS: 64 17:43:36 -354.279565 0.0000 BFGS: 65 17:43:36 -354.279565 0.0000 BFGS: 66 17:43:36 -354.279565 0.0000 BFGS: 67 17:43:36 -354.279565 0.0000 BFGS: 68 17:43:36 -354.279565 0.0000 BFGS: 69 17:43:36 -354.279565 0.0000 BFGS: 70 17:43:36 -354.279565 0.0000 BFGS: 71 17:43:36 -354.279565 0.0000 BFGS: 72 17:43:36 -354.279565 0.0000 BFGS: 73 17:43:36 -354.279565 0.0000 BFGS: 74 17:43:36 -354.279565 0.0000 BFGS: 75 17:43:36 -354.279565 0.0000 BFGS: 76 17:43:36 -354.279565 0.0000 BFGS: 77 17:43:36 -354.279565 0.0000 BFGS: 78 17:43:36 -354.279565 0.0000 BFGS: 79 17:43:36 -354.279565 0.0000 BFGS: 80 17:43:36 -354.279565 0.0000 BFGS: 81 17:43:36 -354.279565 0.0000 BFGS: 82 17:43:36 -354.279565 0.0000 BFGS: 83 17:43:36 -354.279565 0.0000 Minimization converged after 83 steps. Maximum force component: 9.00608147086368e-09 eV/Angstrom Maximum stress component: 4.562226787127078e-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 = [[1.20050841e-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([[10.152474994869099, 4.669111297766477e-36, -7.481551246655968e-40], [2.1674041181196167e-36, 10.152474994869088, 2.698624416593473e-18], [-3.2387459281685784e-38, 1.3833191411915522e-18, 5.380730591256138]]) forces = [[-1.00111133e-30 2.31516421e-27 9.00608147e-09] [-1.00111133e-30 -2.31535192e-27 -9.00608147e-09] [ 8.50239663e-10 8.50239663e-10 -2.25150512e-09] [-8.50239663e-10 -8.50239663e-10 -2.25150512e-09] [ 8.50239663e-10 -8.50239663e-10 2.25150512e-09] [-8.50239663e-10 8.50239663e-10 2.25150512e-09] [-2.00754510e-10 -2.00754510e-10 6.49748929e-09] [ 2.00754510e-10 2.00754510e-10 6.49748929e-09] [-2.00754510e-10 2.00754510e-10 -6.49748929e-09] [ 2.00754510e-10 -2.00754510e-10 -6.49748929e-09] [-3.90782341e-10 -3.90782341e-10 -9.55524840e-10] [ 3.90782341e-10 3.90782341e-10 -9.55524840e-10] [-3.90782341e-10 3.90782341e-10 9.55524840e-10] [ 3.90782341e-10 -3.90782341e-10 9.55524840e-10] [-1.69534006e-09 -6.00157098e-10 -1.59587431e-09] [ 1.69534006e-09 6.00157098e-10 -1.59587431e-09] [-6.00157098e-10 1.69534006e-09 1.59587431e-09] [ 6.00157098e-10 -1.69534006e-09 1.59587431e-09] [ 1.69534006e-09 -6.00157098e-10 1.59587431e-09] [-1.69534006e-09 6.00157098e-10 1.59587431e-09] [ 6.00157098e-10 1.69534006e-09 -1.59587431e-09] [-6.00157098e-10 -1.69534006e-09 -1.59587431e-09] [-6.88385575e-11 -4.38441169e-10 -3.57490528e-09] [ 6.88385575e-11 4.38441169e-10 -3.57490528e-09] [-4.38441169e-10 6.88385575e-11 3.57490528e-09] [ 4.38441169e-10 -6.88385575e-11 3.57490528e-09] [ 6.88385575e-11 -4.38441169e-10 3.57490528e-09] [-6.88385575e-11 4.38441169e-10 3.57490528e-09] [ 4.38441169e-10 6.88385575e-11 -3.57490528e-09] [-4.38441169e-10 -6.88385575e-11 -3.57490528e-09]] stress = [ 4.56222679e-11 4.56222679e-11 4.47971435e-11 -1.82896911e-28 -9.02541696e-34 1.51870297e-51] energy per atom = -3.434928843054258 =============================================== 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.