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_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 ==== 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 17:34:14 -167.007311 1.6974 BFGS: 1 17:34:14 -167.262960 1.6520 BFGS: 2 17:34:14 -167.720806 1.5390 BFGS: 3 17:34:14 -168.097512 1.4073 BFGS: 4 17:34:14 -168.401146 1.2632 BFGS: 5 17:34:14 -168.642834 1.1108 BFGS: 6 17:34:14 -168.835164 0.9538 BFGS: 7 17:34:14 -168.990365 0.7956 BFGS: 8 17:34:14 -169.118553 0.6378 BFGS: 9 17:34:14 -169.226893 0.6251 BFGS: 10 17:34:14 -169.319829 0.5927 BFGS: 11 17:34:14 -169.399905 0.5194 BFGS: 12 17:34:14 -169.469202 0.4168 BFGS: 13 17:34:14 -169.532092 0.3672 BFGS: 14 17:34:14 -169.584646 0.3640 BFGS: 15 17:34:14 -169.644094 0.4523 BFGS: 16 17:34:14 -169.689657 0.4526 BFGS: 17 17:34:14 -169.725285 0.3511 BFGS: 18 17:34:14 -169.759996 0.2867 BFGS: 19 17:34:14 -169.789712 0.3035 BFGS: 20 17:34:14 -169.811027 0.3072 BFGS: 21 17:34:14 -169.833496 0.3553 BFGS: 22 17:34:14 -169.861827 0.3367 BFGS: 23 17:34:14 -169.891028 0.2535 BFGS: 24 17:34:14 -169.913225 0.2296 BFGS: 25 17:34:14 -169.924205 0.1772 BFGS: 26 17:34:14 -169.932172 0.2062 BFGS: 27 17:34:14 -169.942334 0.2154 BFGS: 28 17:34:14 -169.953641 0.2125 BFGS: 29 17:34:14 -169.966981 0.2144 BFGS: 30 17:34:14 -169.982225 0.2288 BFGS: 31 17:34:14 -169.996050 0.2064 BFGS: 32 17:34:14 -170.007656 0.1725 BFGS: 33 17:34:14 -170.019957 0.1820 BFGS: 34 17:34:14 -170.032676 0.1956 BFGS: 35 17:34:14 -170.045531 0.1916 BFGS: 36 17:34:14 -170.056113 0.1494 BFGS: 37 17:34:14 -170.061527 0.1265 BFGS: 38 17:34:14 -170.064898 0.1084 BFGS: 39 17:34:14 -170.068272 0.0911 BFGS: 40 17:34:14 -170.071492 0.0684 BFGS: 41 17:34:14 -170.073368 0.0519 BFGS: 42 17:34:14 -170.074156 0.0453 BFGS: 43 17:34:14 -170.074643 0.0312 BFGS: 44 17:34:14 -170.075007 0.0244 BFGS: 45 17:34:14 -170.075171 0.0188 BFGS: 46 17:34:14 -170.075234 0.0151 BFGS: 47 17:34:14 -170.075287 0.0119 BFGS: 48 17:34:14 -170.075353 0.0128 BFGS: 49 17:34:14 -170.075411 0.0111 BFGS: 50 17:34:14 -170.075453 0.0114 BFGS: 51 17:34:14 -170.075493 0.0122 BFGS: 52 17:34:14 -170.075550 0.0121 BFGS: 53 17:34:14 -170.075621 0.0115 BFGS: 54 17:34:14 -170.075686 0.0096 BFGS: 55 17:34:14 -170.075730 0.0104 BFGS: 56 17:34:14 -170.075760 0.0095 BFGS: 57 17:34:14 -170.075785 0.0087 BFGS: 58 17:34:14 -170.075802 0.0088 BFGS: 59 17:34:14 -170.075813 0.0079 BFGS: 60 17:34:14 -170.075822 0.0057 BFGS: 61 17:34:14 -170.075830 0.0028 BFGS: 62 17:34:14 -170.075834 0.0020 BFGS: 63 17:34:14 -170.075835 0.0012 BFGS: 64 17:34:14 -170.075835 0.0014 BFGS: 65 17:34:14 -170.075836 0.0014 BFGS: 66 17:34:14 -170.075836 0.0010 BFGS: 67 17:34:14 -170.075836 0.0006 BFGS: 68 17:34:14 -170.075837 0.0006 BFGS: 69 17:34:14 -170.075837 0.0005 BFGS: 70 17:34:14 -170.075837 0.0004 BFGS: 71 17:34:15 -170.075837 0.0002 BFGS: 72 17:34:15 -170.075837 0.0002 BFGS: 73 17:34:15 -170.075837 0.0001 BFGS: 74 17:34:15 -170.075837 0.0001 BFGS: 75 17:34:15 -170.075837 0.0000 BFGS: 76 17:34:15 -170.075837 0.0000 BFGS: 77 17:34:15 -170.075837 0.0000 BFGS: 78 17:34:15 -170.075837 0.0000 BFGS: 79 17:34:15 -170.075837 0.0000 BFGS: 80 17:34:15 -170.075837 0.0000 BFGS: 81 17:34:15 -170.075837 0.0000 BFGS: 82 17:34:15 -170.075837 0.0000 BFGS: 83 17:34:15 -170.075837 0.0000 BFGS: 84 17:34:15 -170.075837 0.0000 BFGS: 85 17:34:15 -170.075837 0.0000 BFGS: 86 17:34:15 -170.075837 0.0000 BFGS: 87 17:34:15 -170.075837 0.0000 BFGS: 88 17:34:15 -170.075837 0.0000 BFGS: 89 17:34:15 -170.075837 0.0000 BFGS: 90 17:34:15 -170.075837 0.0000 BFGS: 91 17:34:15 -170.075837 0.0000 BFGS: 92 17:34:15 -170.075837 0.0000 BFGS: 93 17:34:15 -170.075837 0.0000 BFGS: 94 17:34:15 -170.075837 0.0000 BFGS: 95 17:34:15 -170.075837 0.0000 BFGS: 96 17:34:15 -170.075837 0.0000 BFGS: 97 17:34:15 -170.075837 0.0000 BFGS: 98 17:34:15 -170.075837 0.0000 BFGS: 99 17:34:15 -170.075837 0.0000 BFGS: 100 17:34:15 -170.075837 0.0000 BFGS: 101 17:34:15 -170.075837 0.0000 BFGS: 102 17:34:15 -170.075837 0.0000 BFGS: 103 17:34:15 -170.075837 0.0000 BFGS: 104 17:34:15 -170.075837 0.0000 BFGS: 105 17:34:15 -170.075837 0.0000 BFGS: 106 17:34:15 -170.075837 0.0000 BFGS: 107 17:34:15 -170.075837 0.0000 BFGS: 108 17:34:15 -170.075837 0.0000 BFGS: 109 17:34:15 -170.075837 0.0000 BFGS: 110 17:34:16 -170.075837 0.0000 BFGS: 111 17:34:16 -170.075837 0.0000 BFGS: 112 17:34:16 -170.075837 0.0000 BFGS: 113 17:34:16 -170.075837 0.0000 Minimization converged after 113 steps. Maximum force component: 8.375809912456024e-09 eV/Angstrom Maximum stress component: 5.57209772647638e-12 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 = [[2.05725553e-35 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.74333599e-35 2.50000000e-01] [7.35381803e-01 8.57666153e-01 2.50000000e-01] [2.64618197e-01 1.42333847e-01 2.50000000e-01] [8.57666153e-01 2.64618197e-01 7.50000000e-01] [1.42333847e-01 7.35381803e-01 7.50000000e-01] [2.99568749e-01 7.93168619e-01 2.50000000e-01] [7.00431251e-01 2.06831381e-01 2.50000000e-01] [7.93168619e-01 7.00431251e-01 7.50000000e-01] [2.06831381e-01 2.99568749e-01 7.50000000e-01] [9.90277487e-01 1.83843980e-01 2.50000000e-01] [9.72251283e-03 8.16156020e-01 2.50000000e-01] [1.83843980e-01 9.72251283e-03 7.50000000e-01] [8.16156020e-01 9.90277487e-01 7.50000000e-01] [4.53941076e-01 3.62475942e-01 2.50000000e-01] [5.46058924e-01 6.37524058e-01 2.50000000e-01] [3.62475942e-01 5.46058924e-01 7.50000000e-01] [6.37524058e-01 4.53941076e-01 7.50000000e-01] [1.76645876e-01 4.98943869e-01 2.50000000e-01] [8.23354124e-01 5.01056131e-01 2.50000000e-01] [4.98943869e-01 8.23354124e-01 7.50000000e-01] [5.01056131e-01 1.76645876e-01 7.50000000e-01]] cellpar = Cell([[9.361646714390174, -2.043647754926819e-18, 1.4763550623495838e-35], [2.043647754926821e-18, 9.361646714390172, -1.890016516221382e-18], [-1.7292524292158178e-35, -9.93872844004424e-19, 4.620423594165611]]) forces = [[-4.61564819e-31 1.79797996e-27 -8.37580991e-09] [-3.13475363e-44 -1.80167248e-27 8.37580991e-09] [-4.21985420e-09 7.30218525e-10 6.23239586e-10] [ 4.21985420e-09 -7.30218525e-10 6.23239586e-10] [ 7.30218525e-10 4.21985420e-09 -6.23239586e-10] [-7.30218525e-10 -4.21985420e-09 -6.23239586e-10] [-9.75323025e-10 -1.31555301e-09 -7.88233609e-09] [ 9.75323025e-10 1.31555301e-09 -7.88233609e-09] [-1.31555301e-09 9.75323025e-10 7.88233609e-09] [ 1.31555301e-09 -9.75323025e-10 7.88233609e-09] [ 8.20138966e-10 1.06250424e-09 4.43762802e-09] [-8.20138966e-10 -1.06250424e-09 4.43762802e-09] [ 1.06250424e-09 -8.20138966e-10 -4.43762802e-09] [-1.06250424e-09 8.20138966e-10 -4.43762802e-09] [-3.64381330e-09 6.08910896e-10 -8.31801451e-09] [ 3.64381330e-09 -6.08910896e-10 -8.31801451e-09] [ 6.08910896e-10 3.64381330e-09 8.31801451e-09] [-6.08910896e-10 -3.64381330e-09 8.31801451e-09] [ 4.82094695e-09 -5.56998631e-09 5.97020890e-09] [-4.82094695e-09 5.56998631e-09 5.97020890e-09] [-5.56998631e-09 -4.82094695e-09 -5.97020890e-09] [ 5.56998631e-09 4.82094695e-09 -5.97020890e-09]] stress = [ 2.03729410e-12 2.03729410e-12 5.57209773e-12 2.12193591e-29 2.46503239e-48 -1.80022146e-32] energy per atom = -7.7307205664265215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP22_81_g5h, while relaxed is A_tP22_84_c5j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.