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: Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_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 09:51:39 -167.007312 1.697597 BFGS: 1 09:51:40 -167.262973 1.651986 BFGS: 2 09:51:40 -167.720812 1.539041 BFGS: 3 09:51:41 -168.097515 1.407254 BFGS: 4 09:51:41 -168.401146 1.263205 BFGS: 5 09:51:42 -168.642834 1.110728 BFGS: 6 09:51:42 -168.835172 0.953809 BFGS: 7 09:51:43 -168.990385 0.795557 BFGS: 8 09:51:43 -169.118586 0.637788 BFGS: 9 09:51:43 -169.226942 0.625069 BFGS: 10 09:51:43 -169.319864 0.592610 BFGS: 11 09:51:44 -169.399912 0.519489 BFGS: 12 09:51:44 -169.469243 0.416769 BFGS: 13 09:51:44 -169.532124 0.366927 BFGS: 14 09:51:44 -169.584628 0.364005 BFGS: 15 09:51:44 -169.644128 0.452380 BFGS: 16 09:51:44 -169.689638 0.452817 BFGS: 17 09:51:44 -169.725285 0.351052 BFGS: 18 09:51:44 -169.760035 0.286910 BFGS: 19 09:51:44 -169.789686 0.303256 BFGS: 20 09:51:44 -169.811042 0.307207 BFGS: 21 09:51:44 -169.833463 0.355353 BFGS: 22 09:51:44 -169.861905 0.336803 BFGS: 23 09:51:44 -169.891031 0.253679 BFGS: 24 09:51:44 -169.913229 0.229157 BFGS: 25 09:51:44 -169.924235 0.177775 BFGS: 26 09:51:44 -169.932147 0.206102 BFGS: 27 09:51:45 -169.942420 0.215255 BFGS: 28 09:51:45 -169.953631 0.212307 BFGS: 29 09:51:45 -169.967081 0.214935 BFGS: 30 09:51:45 -169.982209 0.229242 BFGS: 31 09:51:45 -169.996120 0.206075 BFGS: 32 09:51:46 -170.007663 0.172584 BFGS: 33 09:51:46 -170.020049 0.181689 BFGS: 34 09:51:46 -170.032686 0.196094 BFGS: 35 09:51:46 -170.045628 0.190724 BFGS: 36 09:51:46 -170.056156 0.149983 BFGS: 37 09:51:46 -170.061590 0.123893 BFGS: 38 09:51:46 -170.064998 0.110230 BFGS: 39 09:51:46 -170.068411 0.090414 BFGS: 40 09:51:46 -170.071512 0.069746 BFGS: 41 09:51:46 -170.073360 0.050654 BFGS: 42 09:51:46 -170.074157 0.044457 BFGS: 43 09:51:46 -170.074629 0.032286 BFGS: 44 09:51:46 -170.075006 0.025082 BFGS: 45 09:51:47 -170.075169 0.018986 BFGS: 46 09:51:47 -170.075232 0.015191 BFGS: 47 09:51:47 -170.075284 0.011802 BFGS: 48 09:51:47 -170.075351 0.012700 BFGS: 49 09:51:47 -170.075410 0.010967 BFGS: 50 09:51:47 -170.075451 0.011302 BFGS: 51 09:51:47 -170.075491 0.012275 BFGS: 52 09:51:47 -170.075548 0.012160 BFGS: 53 09:51:47 -170.075621 0.011717 BFGS: 54 09:51:47 -170.075686 0.009858 BFGS: 55 09:51:47 -170.075730 0.010520 BFGS: 56 09:51:47 -170.075761 0.009435 BFGS: 57 09:51:47 -170.075785 0.008678 BFGS: 58 09:51:47 -170.075802 0.008796 BFGS: 59 09:51:47 -170.075813 0.008030 BFGS: 60 09:51:47 -170.075822 0.005823 BFGS: 61 09:51:47 -170.075830 0.002862 BFGS: 62 09:51:48 -170.075834 0.002066 BFGS: 63 09:51:48 -170.075835 0.001237 BFGS: 64 09:51:48 -170.075835 0.001349 BFGS: 65 09:51:48 -170.075836 0.001341 BFGS: 66 09:51:48 -170.075836 0.001001 BFGS: 67 09:51:48 -170.075837 0.000642 BFGS: 68 09:51:48 -170.075837 0.000567 BFGS: 69 09:51:48 -170.075837 0.000524 BFGS: 70 09:51:48 -170.075837 0.000406 BFGS: 71 09:51:48 -170.075837 0.000248 BFGS: 72 09:51:48 -170.075837 0.000169 BFGS: 73 09:51:48 -170.075837 0.000098 BFGS: 74 09:51:48 -170.075837 0.000055 BFGS: 75 09:51:48 -170.075837 0.000027 BFGS: 76 09:51:48 -170.075837 0.000016 BFGS: 77 09:51:48 -170.075837 0.000013 BFGS: 78 09:51:48 -170.075837 0.000011 BFGS: 79 09:51:48 -170.075837 0.000008 BFGS: 80 09:51:48 -170.075837 0.000003 BFGS: 81 09:51:48 -170.075837 0.000001 BFGS: 82 09:51:48 -170.075837 0.000000 BFGS: 83 09:51:48 -170.075837 0.000000 BFGS: 84 09:51:48 -170.075837 0.000000 BFGS: 85 09:51:48 -170.075837 0.000000 BFGS: 86 09:51:48 -170.075837 0.000000 BFGS: 87 09:51:48 -170.075837 0.000000 BFGS: 88 09:51:48 -170.075837 0.000000 BFGS: 89 09:51:48 -170.075837 0.000000 BFGS: 90 09:51:48 -170.075837 0.000000 BFGS: 91 09:51:48 -170.075837 0.000000 BFGS: 92 09:51:48 -170.075837 0.000000 BFGS: 93 09:51:48 -170.075837 0.000000 BFGS: 94 09:51:49 -170.075837 0.000000 BFGS: 95 09:51:49 -170.075837 0.000000 BFGS: 96 09:51:49 -170.075837 0.000000 BFGS: 97 09:51:49 -170.075837 0.000000 BFGS: 98 09:51:49 -170.075837 0.000000 BFGS: 99 09:51:49 -170.075837 0.000000 BFGS: 100 09:51:49 -170.075837 0.000000 BFGS: 101 09:51:49 -170.075837 0.000000 BFGS: 102 09:51:49 -170.075837 0.000000 BFGS: 103 09:51:49 -170.075837 0.000000 BFGS: 104 09:51:49 -170.075837 0.000000 BFGS: 105 09:51:49 -170.075837 0.000000 BFGS: 106 09:51:49 -170.075837 0.000000 BFGS: 107 09:51:49 -170.075837 0.000000 BFGS: 108 09:51:49 -170.075837 0.000000 BFGS: 109 09:51:49 -170.075837 0.000000 BFGS: 110 09:51:49 -170.075837 0.000000 BFGS: 111 09:51:49 -170.075837 0.000000 BFGS: 112 09:51:49 -170.075837 0.000000 BFGS: 113 09:51:49 -170.075837 0.000000 Minimization converged after 113 steps. Maximum force component: 8.88555180355508e-09 eV/Angstrom Maximum stress component: 5.2256434871539375e-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 ] [0.7353781 0.85766141 0.25 ] [0.2646219 0.14233859 0.25 ] [0.85766141 0.2646219 0.75 ] [0.14233859 0.7353781 0.75 ] [0.29956841 0.79317117 0.25 ] [0.70043159 0.20682883 0.25 ] [0.79317117 0.70043159 0.75 ] [0.20682883 0.29956841 0.75 ] [0.99028167 0.18384801 0.25 ] [0.00971833 0.81615199 0.25 ] [0.18384801 0.00971833 0.75 ] [0.81615199 0.99028167 0.75 ] [0.45393955 0.36247627 0.25 ] [0.54606045 0.63752373 0.25 ] [0.36247627 0.54606045 0.75 ] [0.63752373 0.45393955 0.75 ] [0.17664569 0.49894571 0.25 ] [0.82335431 0.50105429 0.25 ] [0.49894571 0.82335431 0.75 ] [0.50105429 0.17664569 0.75 ]] cellpar = Cell([[9.361699552813077, -1.3215382474511117e-18, -3.84763137655895e-35], [1.3215382474511098e-18, 9.361699552813075, 1.0912827023098314e-17], [2.198399419201828e-35, 5.747258873592719e-18, 4.620418546958169]]) forces = [[-4.19009467e-44 -1.09545771e-26 -8.80638925e-09] [-1.84626970e-30 1.09537694e-26 8.80638925e-09] [-4.69251423e-09 8.55502211e-10 5.62522781e-10] [ 4.69251423e-09 -8.55502211e-10 5.62522781e-10] [ 8.55502211e-10 4.69251423e-09 -5.62522781e-10] [-8.55502211e-10 -4.69251423e-09 -5.62522781e-10] [-1.13211836e-09 -1.32145051e-09 -8.40682359e-09] [ 1.13211836e-09 1.32145051e-09 -8.40682359e-09] [-1.32145051e-09 1.13211836e-09 8.40682359e-09] [ 1.32145051e-09 -1.13211836e-09 8.40682359e-09] [ 1.15386665e-09 1.04309284e-09 4.50433419e-09] [-1.15386665e-09 -1.04309284e-09 4.50433419e-09] [ 1.04309284e-09 -1.15386665e-09 -4.50433419e-09] [-1.04309284e-09 1.15386665e-09 -4.50433419e-09] [-3.86668243e-09 6.66515911e-10 -8.88555180e-09] [ 3.86668243e-09 -6.66515911e-10 -8.88555180e-09] [ 6.66515911e-10 3.86668243e-09 8.88555180e-09] [-6.66515911e-10 -3.86668243e-09 8.88555180e-09] [ 5.19332885e-09 -5.72677442e-09 6.26151177e-09] [-5.19332885e-09 5.72677442e-09 6.26151177e-09] [-5.72677442e-09 -5.19332885e-09 -6.26151177e-09] [ 5.72677442e-09 5.19332885e-09 -6.26151177e-09]] stress = [ 5.22564349e-12 5.22564349e-12 4.17123533e-13 -3.26810197e-29 -2.43924917e-47 2.25025142e-33] energy per atom = -7.730720861653478 =============================================== 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.