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_2004NISTretabulation_CuTa__MO_950828638160_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 -167.007312 1.697583 BFGS: 1 16:46:06 -167.262971 1.651986 BFGS: 2 16:46:06 -167.720812 1.539042 BFGS: 3 16:46:06 -168.097515 1.407250 BFGS: 4 16:46:06 -168.401146 1.263209 BFGS: 5 16:46:06 -168.642833 1.110734 BFGS: 6 16:46:06 -168.835170 0.953804 BFGS: 7 16:46:06 -168.990383 0.795552 BFGS: 8 16:46:06 -169.118583 0.637782 BFGS: 9 16:46:06 -169.226940 0.625071 BFGS: 10 16:46:07 -169.319861 0.592616 BFGS: 11 16:46:07 -169.399909 0.519498 BFGS: 12 16:46:07 -169.469241 0.416772 BFGS: 13 16:46:07 -169.532124 0.366934 BFGS: 14 16:46:07 -169.584629 0.364021 BFGS: 15 16:46:07 -169.644123 0.452374 BFGS: 16 16:46:07 -169.689642 0.452814 BFGS: 17 16:46:07 -169.725282 0.351065 BFGS: 18 16:46:07 -169.760038 0.286904 BFGS: 19 16:46:07 -169.789684 0.303259 BFGS: 20 16:46:07 -169.811043 0.307221 BFGS: 21 16:46:07 -169.833462 0.355358 BFGS: 22 16:46:07 -169.861907 0.336805 BFGS: 23 16:46:07 -169.891029 0.253682 BFGS: 24 16:46:07 -169.913230 0.229151 BFGS: 25 16:46:08 -169.924234 0.177765 BFGS: 26 16:46:08 -169.932147 0.206107 BFGS: 27 16:46:08 -169.942419 0.215253 BFGS: 28 16:46:08 -169.953632 0.212312 BFGS: 29 16:46:08 -169.967080 0.214922 BFGS: 30 16:46:08 -169.982210 0.229237 BFGS: 31 16:46:08 -169.996119 0.206076 BFGS: 32 16:46:08 -170.007662 0.172585 BFGS: 33 16:46:08 -170.020048 0.181694 BFGS: 34 16:46:08 -170.032687 0.196104 BFGS: 35 16:46:08 -170.045625 0.190725 BFGS: 36 16:46:08 -170.056156 0.149971 BFGS: 37 16:46:08 -170.061589 0.123892 BFGS: 38 16:46:08 -170.064998 0.110258 BFGS: 39 16:46:08 -170.068408 0.090440 BFGS: 40 16:46:08 -170.071511 0.069727 BFGS: 41 16:46:08 -170.073360 0.050686 BFGS: 42 16:46:08 -170.074157 0.044448 BFGS: 43 16:46:08 -170.074629 0.032275 BFGS: 44 16:46:08 -170.075007 0.025071 BFGS: 45 16:46:08 -170.075169 0.018976 BFGS: 46 16:46:08 -170.075232 0.015186 BFGS: 47 16:46:08 -170.075284 0.011808 BFGS: 48 16:46:08 -170.075351 0.012697 BFGS: 49 16:46:08 -170.075410 0.010964 BFGS: 50 16:46:08 -170.075451 0.011306 BFGS: 51 16:46:08 -170.075491 0.012272 BFGS: 52 16:46:08 -170.075548 0.012149 BFGS: 53 16:46:08 -170.075621 0.011712 BFGS: 54 16:46:08 -170.075686 0.009865 BFGS: 55 16:46:08 -170.075730 0.010523 BFGS: 56 16:46:08 -170.075761 0.009435 BFGS: 57 16:46:08 -170.075785 0.008678 BFGS: 58 16:46:08 -170.075802 0.008798 BFGS: 59 16:46:08 -170.075813 0.008032 BFGS: 60 16:46:08 -170.075822 0.005824 BFGS: 61 16:46:08 -170.075830 0.002863 BFGS: 62 16:46:08 -170.075834 0.002066 BFGS: 63 16:46:08 -170.075835 0.001237 BFGS: 64 16:46:08 -170.075835 0.001348 BFGS: 65 16:46:08 -170.075836 0.001340 BFGS: 66 16:46:08 -170.075836 0.001001 BFGS: 67 16:46:08 -170.075837 0.000641 BFGS: 68 16:46:08 -170.075837 0.000567 BFGS: 69 16:46:08 -170.075837 0.000524 BFGS: 70 16:46:08 -170.075837 0.000406 BFGS: 71 16:46:08 -170.075837 0.000248 BFGS: 72 16:46:08 -170.075837 0.000169 BFGS: 73 16:46:08 -170.075837 0.000098 BFGS: 74 16:46:08 -170.075837 0.000055 BFGS: 75 16:46:08 -170.075837 0.000027 BFGS: 76 16:46:08 -170.075837 0.000016 BFGS: 77 16:46:08 -170.075837 0.000013 BFGS: 78 16:46:08 -170.075837 0.000011 BFGS: 79 16:46:08 -170.075837 0.000008 BFGS: 80 16:46:08 -170.075837 0.000003 BFGS: 81 16:46:09 -170.075837 0.000001 BFGS: 82 16:46:09 -170.075837 0.000000 BFGS: 83 16:46:09 -170.075837 0.000000 BFGS: 84 16:46:09 -170.075837 0.000000 BFGS: 85 16:46:09 -170.075837 0.000000 BFGS: 86 16:46:09 -170.075837 0.000000 BFGS: 87 16:46:09 -170.075837 0.000000 BFGS: 88 16:46:09 -170.075837 0.000000 BFGS: 89 16:46:09 -170.075837 0.000000 BFGS: 90 16:46:09 -170.075837 0.000000 BFGS: 91 16:46:09 -170.075837 0.000000 BFGS: 92 16:46:09 -170.075837 0.000000 BFGS: 93 16:46:09 -170.075837 0.000000 BFGS: 94 16:46:09 -170.075837 0.000000 BFGS: 95 16:46:09 -170.075837 0.000000 BFGS: 96 16:46:09 -170.075837 0.000000 BFGS: 97 16:46:09 -170.075837 0.000000 BFGS: 98 16:46:09 -170.075837 0.000000 BFGS: 99 16:46:09 -170.075837 0.000000 BFGS: 100 16:46:09 -170.075837 0.000000 BFGS: 101 16:46:09 -170.075837 0.000000 BFGS: 102 16:46:09 -170.075837 0.000000 BFGS: 103 16:46:09 -170.075837 0.000000 BFGS: 104 16:46:09 -170.075837 0.000000 BFGS: 105 16:46:09 -170.075837 0.000000 BFGS: 106 16:46:09 -170.075837 0.000000 BFGS: 107 16:46:09 -170.075837 0.000000 BFGS: 108 16:46:09 -170.075837 0.000000 BFGS: 109 16:46:09 -170.075837 0.000000 BFGS: 110 16:46:09 -170.075837 0.000000 BFGS: 111 16:46:09 -170.075837 0.000000 BFGS: 112 16:46:09 -170.075837 0.000000 BFGS: 113 16:46:09 -170.075837 0.000000 Minimization converged after 113 steps. Maximum force component: 8.885444330610352e-09 eV/Angstrom Maximum stress component: 5.496538688505819e-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 ] [0.73537805 0.85766137 0.25 ] [0.26462195 0.14233863 0.25 ] [0.85766137 0.26462195 0.75 ] [0.14233863 0.73537805 0.75 ] [0.29956846 0.79317116 0.25 ] [0.70043154 0.20682884 0.25 ] [0.79317116 0.70043154 0.75 ] [0.20682884 0.29956846 0.75 ] [0.99028167 0.18384804 0.25 ] [0.00971833 0.81615196 0.25 ] [0.18384804 0.00971833 0.75 ] [0.81615196 0.99028167 0.75 ] [0.45393957 0.36247631 0.25 ] [0.54606043 0.63752369 0.25 ] [0.36247631 0.54606043 0.75 ] [0.63752369 0.45393957 0.75 ] [0.17664571 0.49894572 0.25 ] [0.82335429 0.50105428 0.25 ] [0.49894572 0.82335429 0.75 ] [0.50105428 0.17664571 0.75 ]] cellpar = Cell([[9.36169904972064, -4.659190236035498e-18, -8.795131572469416e-37], [4.6591902360354976e-18, 9.361699049720638, -2.559756584116615e-18], [-2.2860563199786658e-35, -1.3260655685976962e-18, 4.620418202422612]]) forces = [[ 4.35553707e-44 2.52650282e-27 -8.80310892e-09] [ 1.84626960e-30 -2.52650282e-27 8.80310892e-09] [-4.68896127e-09 8.48765784e-10 5.63376955e-10] [ 4.68896127e-09 -8.48765784e-10 5.63376955e-10] [ 8.48765784e-10 4.68896127e-09 -5.63376955e-10] [-8.48765784e-10 -4.68896127e-09 -5.63376955e-10] [-1.12377364e-09 -1.31407155e-09 -8.40607430e-09] [ 1.12377364e-09 1.31407155e-09 -8.40607430e-09] [-1.31407155e-09 1.12377364e-09 8.40607430e-09] [ 1.31407155e-09 -1.12377364e-09 8.40607430e-09] [ 1.15149649e-09 1.04077578e-09 4.50568674e-09] [-1.15149649e-09 -1.04077578e-09 4.50568674e-09] [ 1.04077578e-09 -1.15149649e-09 -4.50568674e-09] [-1.04077578e-09 1.15149649e-09 -4.50568674e-09] [-3.86366142e-09 6.69560669e-10 -8.88544433e-09] [ 3.86366142e-09 -6.69560669e-10 -8.88544433e-09] [ 6.69560669e-10 3.86366142e-09 8.88544433e-09] [-6.69560669e-10 -3.86366142e-09 8.88544433e-09] [ 5.17828273e-09 -5.72647104e-09 6.25756616e-09] [-5.17828273e-09 5.72647104e-09 6.25756616e-09] [-5.72647104e-09 -5.17828273e-09 -6.25756616e-09] [ 5.72647104e-09 5.17828273e-09 -6.25756616e-09]] stress = [ 5.49653869e-12 5.49653869e-12 6.82872491e-13 7.09104546e-53 -1.42480195e-34 3.79062182e-46] energy per atom = -7.730719860047219 =============================================== 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.