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 16:46:05 -167.007310 1.697384 BFGS: 1 16:46:05 -167.262962 1.652013 BFGS: 2 16:46:05 -167.720808 1.539043 BFGS: 3 16:46:05 -168.097512 1.407287 BFGS: 4 16:46:05 -168.401146 1.263194 BFGS: 5 16:46:05 -168.642834 1.110822 BFGS: 6 16:46:05 -168.835164 0.953796 BFGS: 7 16:46:05 -168.990365 0.795599 BFGS: 8 16:46:05 -169.118554 0.637835 BFGS: 9 16:46:05 -169.226894 0.625122 BFGS: 10 16:46:05 -169.319829 0.592699 BFGS: 11 16:46:05 -169.399903 0.519365 BFGS: 12 16:46:05 -169.469201 0.416835 BFGS: 13 16:46:05 -169.532095 0.367231 BFGS: 14 16:46:05 -169.584649 0.363988 BFGS: 15 16:46:05 -169.644095 0.452283 BFGS: 16 16:46:05 -169.689660 0.452617 BFGS: 17 16:46:05 -169.725292 0.351122 BFGS: 18 16:46:05 -169.759992 0.286728 BFGS: 19 16:46:05 -169.789714 0.303460 BFGS: 20 16:46:05 -169.811027 0.307169 BFGS: 21 16:46:05 -169.833500 0.355366 BFGS: 22 16:46:05 -169.861818 0.336701 BFGS: 23 16:46:05 -169.891037 0.253527 BFGS: 24 16:46:05 -169.913223 0.229562 BFGS: 25 16:46:05 -169.924202 0.177209 BFGS: 26 16:46:05 -169.932170 0.206165 BFGS: 27 16:46:05 -169.942333 0.215428 BFGS: 28 16:46:05 -169.953644 0.212537 BFGS: 29 16:46:05 -169.966975 0.214377 BFGS: 30 16:46:05 -169.982232 0.228781 BFGS: 31 16:46:05 -169.996042 0.206502 BFGS: 32 16:46:05 -170.007650 0.172475 BFGS: 33 16:46:05 -170.019951 0.182142 BFGS: 34 16:46:05 -170.032666 0.195631 BFGS: 35 16:46:05 -170.045516 0.191709 BFGS: 36 16:46:05 -170.056096 0.149400 BFGS: 37 16:46:05 -170.061508 0.126902 BFGS: 38 16:46:05 -170.064873 0.108611 BFGS: 39 16:46:05 -170.068256 0.090927 BFGS: 40 16:46:05 -170.071504 0.068195 BFGS: 41 16:46:05 -170.073367 0.052012 BFGS: 42 16:46:05 -170.074155 0.045167 BFGS: 43 16:46:05 -170.074644 0.031237 BFGS: 44 16:46:05 -170.075007 0.024397 BFGS: 45 16:46:05 -170.075170 0.018726 BFGS: 46 16:46:05 -170.075233 0.015157 BFGS: 47 16:46:05 -170.075286 0.011905 BFGS: 48 16:46:05 -170.075352 0.012813 BFGS: 49 16:46:05 -170.075411 0.011038 BFGS: 50 16:46:06 -170.075452 0.011367 BFGS: 51 16:46:06 -170.075493 0.012256 BFGS: 52 16:46:06 -170.075550 0.012040 BFGS: 53 16:46:06 -170.075622 0.011535 BFGS: 54 16:46:06 -170.075686 0.009567 BFGS: 55 16:46:06 -170.075731 0.010345 BFGS: 56 16:46:06 -170.075760 0.009437 BFGS: 57 16:46:06 -170.075785 0.008721 BFGS: 58 16:46:06 -170.075802 0.008764 BFGS: 59 16:46:06 -170.075813 0.007929 BFGS: 60 16:46:06 -170.075822 0.005702 BFGS: 61 16:46:06 -170.075829 0.002793 BFGS: 62 16:46:06 -170.075833 0.001996 BFGS: 63 16:46:06 -170.075835 0.001222 BFGS: 64 16:46:06 -170.075835 0.001386 BFGS: 65 16:46:06 -170.075836 0.001355 BFGS: 66 16:46:06 -170.075836 0.000996 BFGS: 67 16:46:06 -170.075836 0.000634 BFGS: 68 16:46:06 -170.075836 0.000569 BFGS: 69 16:46:06 -170.075836 0.000529 BFGS: 70 16:46:06 -170.075837 0.000409 BFGS: 71 16:46:06 -170.075837 0.000233 BFGS: 72 16:46:06 -170.075837 0.000155 BFGS: 73 16:46:06 -170.075837 0.000087 BFGS: 74 16:46:06 -170.075837 0.000051 BFGS: 75 16:46:06 -170.075837 0.000026 BFGS: 76 16:46:06 -170.075837 0.000016 BFGS: 77 16:46:06 -170.075837 0.000014 BFGS: 78 16:46:06 -170.075837 0.000011 BFGS: 79 16:46:06 -170.075837 0.000008 BFGS: 80 16:46:06 -170.075837 0.000003 BFGS: 81 16:46:06 -170.075837 0.000001 BFGS: 82 16:46:06 -170.075837 0.000000 BFGS: 83 16:46:06 -170.075837 0.000000 BFGS: 84 16:46:06 -170.075837 0.000000 BFGS: 85 16:46:06 -170.075837 0.000000 BFGS: 86 16:46:06 -170.075837 0.000000 BFGS: 87 16:46:06 -170.075837 0.000000 BFGS: 88 16:46:06 -170.075837 0.000000 BFGS: 89 16:46:06 -170.075837 0.000000 BFGS: 90 16:46:06 -170.075837 0.000000 BFGS: 91 16:46:06 -170.075837 0.000000 BFGS: 92 16:46:06 -170.075837 0.000000 BFGS: 93 16:46:06 -170.075837 0.000000 BFGS: 94 16:46:06 -170.075837 0.000000 BFGS: 95 16:46:06 -170.075837 0.000000 BFGS: 96 16:46:06 -170.075837 0.000000 BFGS: 97 16:46:06 -170.075837 0.000000 BFGS: 98 16:46:06 -170.075837 0.000000 BFGS: 99 16:46:06 -170.075837 0.000000 BFGS: 100 16:46:06 -170.075837 0.000000 BFGS: 101 16:46:06 -170.075837 0.000000 BFGS: 102 16:46:06 -170.075837 0.000000 BFGS: 103 16:46:06 -170.075837 0.000000 BFGS: 104 16:46:07 -170.075837 0.000000 BFGS: 105 16:46:07 -170.075837 0.000000 BFGS: 106 16:46:07 -170.075837 0.000000 BFGS: 107 16:46:07 -170.075837 0.000000 BFGS: 108 16:46:07 -170.075837 0.000000 BFGS: 109 16:46:07 -170.075837 0.000000 BFGS: 110 16:46:07 -170.075837 0.000000 BFGS: 111 16:46:07 -170.075837 0.000000 BFGS: 112 16:46:07 -170.075837 0.000000 BFGS: 113 16:46:07 -170.075837 0.000000 Minimization converged after 113 steps. Maximum force component: 8.28308651207453e-09 eV/Angstrom Maximum stress component: 4.1443960998389415e-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 = [[0. 0.5 0.75 ] [0.5 0. 0.25 ] [0.73538179 0.85766625 0.25 ] [0.26461821 0.14233375 0.25 ] [0.85766625 0.26461821 0.75 ] [0.14233375 0.73538179 0.75 ] [0.29956898 0.7931682 0.25 ] [0.70043102 0.2068318 0.25 ] [0.7931682 0.70043102 0.75 ] [0.2068318 0.29956898 0.75 ] [0.9902775 0.18384391 0.25 ] [0.0097225 0.81615609 0.25 ] [0.18384391 0.0097225 0.75 ] [0.81615609 0.9902775 0.75 ] [0.45394054 0.3624762 0.25 ] [0.54605946 0.6375238 0.25 ] [0.3624762 0.54605946 0.75 ] [0.6375238 0.45394054 0.75 ] [0.17664557 0.49894382 0.25 ] [0.82335443 0.50105618 0.25 ] [0.49894382 0.82335443 0.75 ] [0.50105618 0.17664557 0.75 ]] cellpar = Cell([[9.361647880391857, -1.0633847147170385e-18, 7.120707877190467e-35], [1.0633847147170399e-18, 9.361647880391855, -3.538595761416624e-18], [-3.7689212292196443e-35, -1.8297304436655015e-18, 4.620420904177651]]) forces = [[ 6.75659236e-44 3.28018072e-27 -8.28308651e-09] [-5.76956095e-32 -3.28018072e-27 8.28308651e-09] [-4.29983458e-09 8.03989679e-10 6.91846153e-10] [ 4.29983458e-09 -8.03989679e-10 6.91846153e-10] [ 8.03989679e-10 4.29983458e-09 -6.91846153e-10] [-8.03989679e-10 -4.29983458e-09 -6.91846153e-10] [-1.10422617e-09 -1.32384777e-09 -7.69396256e-09] [ 1.10422617e-09 1.32384777e-09 -7.69396256e-09] [-1.32384777e-09 1.10422617e-09 7.69396256e-09] [ 1.32384777e-09 -1.10422617e-09 7.69396256e-09] [ 8.26199943e-10 9.58176999e-10 4.36447620e-09] [-8.26199943e-10 -9.58176999e-10 4.36447620e-09] [ 9.58176999e-10 -8.26199943e-10 -4.36447620e-09] [-9.58176999e-10 8.26199943e-10 -4.36447620e-09] [-3.58909237e-09 5.31614169e-10 -8.18213484e-09] [ 3.58909237e-09 -5.31614169e-10 -8.18213484e-09] [ 5.31614169e-10 3.58909237e-09 8.18213484e-09] [-5.31614169e-10 -3.58909237e-09 8.18213484e-09] [ 4.82640940e-09 -5.43475331e-09 5.93207995e-09] [-4.82640940e-09 5.43475331e-09 5.93207995e-09] [-5.43475331e-09 -4.82640940e-09 -5.93207995e-09] [ 5.43475331e-09 4.82640940e-09 -5.93207995e-09]] stress = [-7.01811485e-13 -7.01811485e-13 4.14439610e-12 -7.16016311e-30 -1.39595725e-47 -1.09476443e-47] energy per atom = -7.730720562250824 =============================================== 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.