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_CuTa__MO_547744193826_000 ==== 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 14:16:49 -167.007310 1.6974 BFGS: 1 14:16:50 -167.262962 1.6520 BFGS: 2 14:16:50 -167.720808 1.5390 BFGS: 3 14:16:50 -168.097512 1.4073 BFGS: 4 14:16:50 -168.401146 1.2632 BFGS: 5 14:16:50 -168.642834 1.1108 BFGS: 6 14:16:50 -168.835164 0.9538 BFGS: 7 14:16:50 -168.990365 0.7956 BFGS: 8 14:16:50 -169.118554 0.6378 BFGS: 9 14:16:50 -169.226894 0.6251 BFGS: 10 14:16:50 -169.319829 0.5927 BFGS: 11 14:16:50 -169.399903 0.5194 BFGS: 12 14:16:50 -169.469201 0.4168 BFGS: 13 14:16:50 -169.532095 0.3672 BFGS: 14 14:16:50 -169.584649 0.3640 BFGS: 15 14:16:50 -169.644095 0.4523 BFGS: 16 14:16:50 -169.689660 0.4526 BFGS: 17 14:16:50 -169.725292 0.3511 BFGS: 18 14:16:50 -169.759992 0.2867 BFGS: 19 14:16:50 -169.789714 0.3035 BFGS: 20 14:16:50 -169.811027 0.3072 BFGS: 21 14:16:50 -169.833500 0.3554 BFGS: 22 14:16:50 -169.861818 0.3367 BFGS: 23 14:16:50 -169.891037 0.2535 BFGS: 24 14:16:50 -169.913223 0.2296 BFGS: 25 14:16:50 -169.924202 0.1772 BFGS: 26 14:16:50 -169.932170 0.2062 BFGS: 27 14:16:50 -169.942333 0.2154 BFGS: 28 14:16:50 -169.953644 0.2125 BFGS: 29 14:16:50 -169.966975 0.2144 BFGS: 30 14:16:50 -169.982232 0.2288 BFGS: 31 14:16:50 -169.996042 0.2065 BFGS: 32 14:16:50 -170.007650 0.1725 BFGS: 33 14:16:50 -170.019951 0.1821 BFGS: 34 14:16:50 -170.032666 0.1956 BFGS: 35 14:16:50 -170.045516 0.1917 BFGS: 36 14:16:50 -170.056096 0.1494 BFGS: 37 14:16:50 -170.061508 0.1269 BFGS: 38 14:16:50 -170.064873 0.1086 BFGS: 39 14:16:50 -170.068256 0.0909 BFGS: 40 14:16:50 -170.071504 0.0682 BFGS: 41 14:16:50 -170.073367 0.0520 BFGS: 42 14:16:50 -170.074155 0.0452 BFGS: 43 14:16:50 -170.074644 0.0312 BFGS: 44 14:16:50 -170.075007 0.0244 BFGS: 45 14:16:50 -170.075170 0.0187 BFGS: 46 14:16:50 -170.075233 0.0152 BFGS: 47 14:16:50 -170.075286 0.0119 BFGS: 48 14:16:50 -170.075352 0.0128 BFGS: 49 14:16:50 -170.075411 0.0110 BFGS: 50 14:16:50 -170.075452 0.0114 BFGS: 51 14:16:50 -170.075493 0.0123 BFGS: 52 14:16:50 -170.075550 0.0120 BFGS: 53 14:16:50 -170.075622 0.0115 BFGS: 54 14:16:50 -170.075686 0.0096 BFGS: 55 14:16:50 -170.075731 0.0103 BFGS: 56 14:16:50 -170.075760 0.0094 BFGS: 57 14:16:50 -170.075785 0.0087 BFGS: 58 14:16:50 -170.075802 0.0088 BFGS: 59 14:16:50 -170.075813 0.0079 BFGS: 60 14:16:50 -170.075822 0.0057 BFGS: 61 14:16:50 -170.075829 0.0028 BFGS: 62 14:16:50 -170.075833 0.0020 BFGS: 63 14:16:50 -170.075835 0.0012 BFGS: 64 14:16:50 -170.075835 0.0014 BFGS: 65 14:16:50 -170.075836 0.0014 BFGS: 66 14:16:50 -170.075836 0.0010 BFGS: 67 14:16:50 -170.075836 0.0006 BFGS: 68 14:16:50 -170.075836 0.0006 BFGS: 69 14:16:50 -170.075836 0.0005 BFGS: 70 14:16:50 -170.075837 0.0004 BFGS: 71 14:16:50 -170.075837 0.0002 BFGS: 72 14:16:50 -170.075837 0.0002 BFGS: 73 14:16:50 -170.075837 0.0001 BFGS: 74 14:16:50 -170.075837 0.0001 BFGS: 75 14:16:50 -170.075837 0.0000 BFGS: 76 14:16:50 -170.075837 0.0000 BFGS: 77 14:16:50 -170.075837 0.0000 BFGS: 78 14:16:50 -170.075837 0.0000 BFGS: 79 14:16:50 -170.075837 0.0000 BFGS: 80 14:16:50 -170.075837 0.0000 BFGS: 81 14:16:50 -170.075837 0.0000 BFGS: 82 14:16:50 -170.075837 0.0000 BFGS: 83 14:16:50 -170.075837 0.0000 BFGS: 84 14:16:50 -170.075837 0.0000 BFGS: 85 14:16:50 -170.075837 0.0000 BFGS: 86 14:16:50 -170.075837 0.0000 BFGS: 87 14:16:50 -170.075837 0.0000 BFGS: 88 14:16:50 -170.075837 0.0000 BFGS: 89 14:16:50 -170.075837 0.0000 BFGS: 90 14:16:50 -170.075837 0.0000 BFGS: 91 14:16:50 -170.075837 0.0000 BFGS: 92 14:16:50 -170.075837 0.0000 BFGS: 93 14:16:50 -170.075837 0.0000 BFGS: 94 14:16:50 -170.075837 0.0000 BFGS: 95 14:16:50 -170.075837 0.0000 BFGS: 96 14:16:50 -170.075837 0.0000 BFGS: 97 14:16:50 -170.075837 0.0000 BFGS: 98 14:16:50 -170.075837 0.0000 BFGS: 99 14:16:50 -170.075837 0.0000 BFGS: 100 14:16:50 -170.075837 0.0000 BFGS: 101 14:16:50 -170.075837 0.0000 BFGS: 102 14:16:50 -170.075837 0.0000 BFGS: 103 14:16:50 -170.075837 0.0000 BFGS: 104 14:16:50 -170.075837 0.0000 BFGS: 105 14:16:50 -170.075837 0.0000 BFGS: 106 14:16:50 -170.075837 0.0000 BFGS: 107 14:16:50 -170.075837 0.0000 BFGS: 108 14:16:50 -170.075837 0.0000 BFGS: 109 14:16:50 -170.075837 0.0000 BFGS: 110 14:16:50 -170.075837 0.0000 BFGS: 111 14:16:50 -170.075837 0.0000 BFGS: 112 14:16:50 -170.075837 0.0000 BFGS: 113 14:16:50 -170.075837 0.0000 Minimization converged after 113 steps. Maximum force component: 8.28307797676789e-09 eV/Angstrom Maximum stress component: 4.144415840267749e-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 = [[3.29160843e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [7.35381792e-01 8.57666249e-01 2.50000000e-01] [2.64618208e-01 1.42333751e-01 2.50000000e-01] [8.57666249e-01 2.64618208e-01 7.50000000e-01] [1.42333751e-01 7.35381792e-01 7.50000000e-01] [2.99568984e-01 7.93168199e-01 2.50000000e-01] [7.00431016e-01 2.06831801e-01 2.50000000e-01] [7.93168199e-01 7.00431016e-01 7.50000000e-01] [2.06831801e-01 2.99568984e-01 7.50000000e-01] [9.90277498e-01 1.83843915e-01 2.50000000e-01] [9.72250223e-03 8.16156085e-01 2.50000000e-01] [1.83843915e-01 9.72250223e-03 7.50000000e-01] [8.16156085e-01 9.90277498e-01 7.50000000e-01] [4.53940537e-01 3.62476197e-01 2.50000000e-01] [5.46059463e-01 6.37523803e-01 2.50000000e-01] [3.62476197e-01 5.46059463e-01 7.50000000e-01] [6.37523803e-01 4.53940537e-01 7.50000000e-01] [1.76645568e-01 4.98943818e-01 2.50000000e-01] [8.23354432e-01 5.01056182e-01 2.50000000e-01] [4.98943818e-01 8.23354432e-01 7.50000000e-01] [5.01056182e-01 1.76645568e-01 7.50000000e-01]] cellpar = Cell([[9.361647880391857, 1.0597517966833047e-17, -1.6879589563129645e-34], [-1.0597517966833038e-17, 9.361647880391855, 4.5741952972461726e-18], [8.235499476248892e-35, 2.4046432055278278e-18, 4.620420904177651]]) forces = [[-1.47638680e-43 -4.31082960e-27 -8.28307798e-09] [ 1.47638941e-43 4.31059881e-27 8.28307798e-09] [-4.29981495e-09 8.03982230e-10 6.91838968e-10] [ 4.29981495e-09 -8.03982230e-10 6.91838968e-10] [ 8.03982230e-10 4.29981495e-09 -6.91838968e-10] [-8.03982230e-10 -4.29981495e-09 -6.91838968e-10] [-1.10423251e-09 -1.32384633e-09 -7.69396680e-09] [ 1.10423251e-09 1.32384633e-09 -7.69396680e-09] [-1.32384633e-09 1.10423251e-09 7.69396680e-09] [ 1.32384633e-09 -1.10423251e-09 7.69396680e-09] [ 8.26219079e-10 9.58165881e-10 4.36447079e-09] [-8.26219079e-10 -9.58165881e-10 4.36447079e-09] [ 9.58165881e-10 -8.26219079e-10 -4.36447079e-09] [-9.58165881e-10 8.26219079e-10 -4.36447079e-09] [-3.58908497e-09 5.31608080e-10 -8.18213430e-09] [ 3.58908497e-09 -5.31608080e-10 -8.18213430e-09] [ 5.31608080e-10 3.58908497e-09 8.18213430e-09] [-5.31608080e-10 -3.58908497e-09 8.18213430e-09] [ 4.82640661e-09 -5.43474742e-09 5.93207253e-09] [-4.82640661e-09 5.43474742e-09 5.93207253e-09] [-5.43474742e-09 -4.82640661e-09 -5.93207253e-09] [ 5.43474742e-09 4.82640661e-09 -5.93207253e-09]] stress = [-7.01770188e-13 -7.01770188e-13 4.14441584e-12 -3.58015001e-30 -2.56440867e-35 6.13909642e-47] energy per atom = -7.730720562250817 =============================================== 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.