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 17:46:51 -167.007311 1.697387 BFGS: 1 17:46:52 -167.262960 1.652020 BFGS: 2 17:46:52 -167.720806 1.539026 BFGS: 3 17:46:52 -168.097512 1.407294 BFGS: 4 17:46:52 -168.401146 1.263189 BFGS: 5 17:46:52 -168.642834 1.110822 BFGS: 6 17:46:52 -168.835164 0.953794 BFGS: 7 17:46:52 -168.990365 0.795603 BFGS: 8 17:46:52 -169.118553 0.637837 BFGS: 9 17:46:52 -169.226893 0.625109 BFGS: 10 17:46:52 -169.319829 0.592699 BFGS: 11 17:46:52 -169.399905 0.519381 BFGS: 12 17:46:52 -169.469202 0.416848 BFGS: 13 17:46:52 -169.532092 0.367223 BFGS: 14 17:46:52 -169.584646 0.364009 BFGS: 15 17:46:52 -169.644094 0.452288 BFGS: 16 17:46:52 -169.689657 0.452640 BFGS: 17 17:46:52 -169.725285 0.351123 BFGS: 18 17:46:52 -169.759996 0.286728 BFGS: 19 17:46:52 -169.789712 0.303506 BFGS: 20 17:46:52 -169.811027 0.307167 BFGS: 21 17:46:52 -169.833496 0.355346 BFGS: 22 17:46:52 -169.861827 0.336675 BFGS: 23 17:46:52 -169.891028 0.253543 BFGS: 24 17:46:53 -169.913225 0.229580 BFGS: 25 17:46:53 -169.924205 0.177219 BFGS: 26 17:46:53 -169.932172 0.206179 BFGS: 27 17:46:53 -169.942334 0.215435 BFGS: 28 17:46:53 -169.953641 0.212485 BFGS: 29 17:46:53 -169.966981 0.214360 BFGS: 30 17:46:53 -169.982225 0.228790 BFGS: 31 17:46:53 -169.996050 0.206410 BFGS: 32 17:46:53 -170.007656 0.172474 BFGS: 33 17:46:54 -170.019957 0.182035 BFGS: 34 17:46:54 -170.032676 0.195604 BFGS: 35 17:46:54 -170.045531 0.191583 BFGS: 36 17:46:54 -170.056113 0.149398 BFGS: 37 17:46:54 -170.061527 0.126498 BFGS: 38 17:46:55 -170.064898 0.108395 BFGS: 39 17:46:55 -170.068272 0.091092 BFGS: 40 17:46:55 -170.071492 0.068393 BFGS: 41 17:46:55 -170.073368 0.051880 BFGS: 42 17:46:55 -170.074156 0.045334 BFGS: 43 17:46:56 -170.074643 0.031179 BFGS: 44 17:46:56 -170.075007 0.024418 BFGS: 45 17:46:56 -170.075171 0.018778 BFGS: 46 17:46:56 -170.075234 0.015140 BFGS: 47 17:46:56 -170.075287 0.011864 BFGS: 48 17:46:56 -170.075353 0.012827 BFGS: 49 17:46:57 -170.075411 0.011051 BFGS: 50 17:46:57 -170.075453 0.011358 BFGS: 51 17:46:57 -170.075493 0.012241 BFGS: 52 17:46:57 -170.075550 0.012063 BFGS: 53 17:46:57 -170.075621 0.011521 BFGS: 54 17:46:57 -170.075686 0.009598 BFGS: 55 17:46:57 -170.075730 0.010393 BFGS: 56 17:46:57 -170.075760 0.009459 BFGS: 57 17:46:57 -170.075785 0.008725 BFGS: 58 17:46:57 -170.075802 0.008767 BFGS: 59 17:46:57 -170.075813 0.007935 BFGS: 60 17:46:58 -170.075822 0.005710 BFGS: 61 17:46:58 -170.075830 0.002765 BFGS: 62 17:46:58 -170.075834 0.001994 BFGS: 63 17:46:58 -170.075835 0.001235 BFGS: 64 17:46:58 -170.075835 0.001392 BFGS: 65 17:46:58 -170.075836 0.001357 BFGS: 66 17:46:58 -170.075836 0.000996 BFGS: 67 17:46:58 -170.075836 0.000638 BFGS: 68 17:46:58 -170.075837 0.000573 BFGS: 69 17:46:59 -170.075837 0.000531 BFGS: 70 17:46:59 -170.075837 0.000409 BFGS: 71 17:46:59 -170.075837 0.000233 BFGS: 72 17:46:59 -170.075837 0.000155 BFGS: 73 17:46:59 -170.075837 0.000088 BFGS: 74 17:46:59 -170.075837 0.000051 BFGS: 75 17:46:59 -170.075837 0.000026 BFGS: 76 17:46:59 -170.075837 0.000016 BFGS: 77 17:46:59 -170.075837 0.000013 BFGS: 78 17:46:59 -170.075837 0.000011 BFGS: 79 17:46:59 -170.075837 0.000008 BFGS: 80 17:46:59 -170.075837 0.000003 BFGS: 81 17:46:59 -170.075837 0.000001 BFGS: 82 17:47:00 -170.075837 0.000000 BFGS: 83 17:47:00 -170.075837 0.000000 BFGS: 84 17:47:00 -170.075837 0.000000 BFGS: 85 17:47:00 -170.075837 0.000000 BFGS: 86 17:47:00 -170.075837 0.000000 BFGS: 87 17:47:00 -170.075837 0.000000 BFGS: 88 17:47:00 -170.075837 0.000000 BFGS: 89 17:47:00 -170.075837 0.000000 BFGS: 90 17:47:00 -170.075837 0.000000 BFGS: 91 17:47:00 -170.075837 0.000000 BFGS: 92 17:47:00 -170.075837 0.000000 BFGS: 93 17:47:00 -170.075837 0.000000 BFGS: 94 17:47:00 -170.075837 0.000000 BFGS: 95 17:47:00 -170.075837 0.000000 BFGS: 96 17:47:00 -170.075837 0.000000 BFGS: 97 17:47:00 -170.075837 0.000000 BFGS: 98 17:47:00 -170.075837 0.000000 BFGS: 99 17:47:00 -170.075837 0.000000 BFGS: 100 17:47:00 -170.075837 0.000000 BFGS: 101 17:47:00 -170.075837 0.000000 BFGS: 102 17:47:00 -170.075837 0.000000 BFGS: 103 17:47:01 -170.075837 0.000000 BFGS: 104 17:47:01 -170.075837 0.000000 BFGS: 105 17:47:01 -170.075837 0.000000 BFGS: 106 17:47:01 -170.075837 0.000000 BFGS: 107 17:47:01 -170.075837 0.000000 BFGS: 108 17:47:01 -170.075837 0.000000 BFGS: 109 17:47:01 -170.075837 0.000000 BFGS: 110 17:47:01 -170.075837 0.000000 BFGS: 111 17:47:01 -170.075837 0.000000 BFGS: 112 17:47:01 -170.075837 0.000000 BFGS: 113 17:47:01 -170.075837 0.000000 Minimization converged after 113 steps. Maximum force component: 8.375806741618677e-09 eV/Angstrom Maximum stress component: 5.5724431838653606e-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 = [[6.17176658e-35 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 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, -2.861805495152262e-18, -4.333264334778062e-35], [2.8618054951522665e-18, 9.361646714390174, -9.462569392526066e-18], [2.0736367144534862e-35, -4.973422942055957e-18, 4.6204235941656115]]) forces = [[-3.75904504e-44 9.01571654e-27 -8.37580674e-09] [ 1.84625928e-30 -9.01202402e-27 8.37580674e-09] [-4.21985396e-09 7.30214273e-10 6.23238218e-10] [ 4.21985396e-09 -7.30214273e-10 6.23238218e-10] [ 7.30214273e-10 4.21985396e-09 -6.23238218e-10] [-7.30214273e-10 -4.21985396e-09 -6.23238218e-10] [-9.75323489e-10 -1.31555537e-09 -7.88233448e-09] [ 9.75323489e-10 1.31555537e-09 -7.88233448e-09] [-1.31555537e-09 9.75323489e-10 7.88233448e-09] [ 1.31555537e-09 -9.75323489e-10 7.88233448e-09] [ 8.20125561e-10 1.06250202e-09 4.43762630e-09] [-8.20125561e-10 -1.06250202e-09 4.43762630e-09] [ 1.06250202e-09 -8.20125561e-10 -4.43762630e-09] [-1.06250202e-09 8.20125561e-10 -4.43762630e-09] [-3.64381019e-09 6.08904454e-10 -8.31800907e-09] [ 3.64381019e-09 -6.08904454e-10 -8.31800907e-09] [ 6.08904454e-10 3.64381019e-09 8.31800907e-09] [-6.08904454e-10 -3.64381019e-09 8.31800907e-09] [ 4.82095120e-09 -5.56998287e-09 5.97020685e-09] [-4.82095120e-09 5.56998287e-09 5.97020685e-09] [-5.56998287e-09 -4.82095120e-09 -5.97020685e-09] [ 5.56998287e-09 4.82095120e-09 -5.97020685e-09]] stress = [ 2.03742594e-12 2.03742594e-12 5.57244318e-12 -1.89593092e-30 -3.05181194e-48 9.57918872e-47] energy per atom = -7.730720566426523 =============================================== 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.