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 17:49:34 -167.007312 1.697597 BFGS: 1 17:49:34 -167.262973 1.651986 BFGS: 2 17:49:36 -167.720812 1.539041 BFGS: 3 17:49:37 -168.097515 1.407254 BFGS: 4 17:49:38 -168.401146 1.263205 BFGS: 5 17:49:39 -168.642834 1.110728 BFGS: 6 17:49:40 -168.835172 0.953809 BFGS: 7 17:49:41 -168.990385 0.795557 BFGS: 8 17:49:41 -169.118586 0.637788 BFGS: 9 17:49:41 -169.226942 0.625069 BFGS: 10 17:49:41 -169.319864 0.592610 BFGS: 11 17:49:42 -169.399912 0.519489 BFGS: 12 17:49:42 -169.469243 0.416769 BFGS: 13 17:49:42 -169.532124 0.366927 BFGS: 14 17:49:43 -169.584628 0.364005 BFGS: 15 17:49:43 -169.644128 0.452380 BFGS: 16 17:49:44 -169.689638 0.452817 BFGS: 17 17:49:44 -169.725285 0.351052 BFGS: 18 17:49:44 -169.760035 0.286910 BFGS: 19 17:49:44 -169.789686 0.303256 BFGS: 20 17:49:44 -169.811042 0.307207 BFGS: 21 17:49:45 -169.833463 0.355353 BFGS: 22 17:49:45 -169.861905 0.336803 BFGS: 23 17:49:45 -169.891031 0.253679 BFGS: 24 17:49:45 -169.913229 0.229157 BFGS: 25 17:49:46 -169.924235 0.177775 BFGS: 26 17:49:46 -169.932147 0.206102 BFGS: 27 17:49:47 -169.942420 0.215255 BFGS: 28 17:49:47 -169.953631 0.212307 BFGS: 29 17:49:47 -169.967081 0.214935 BFGS: 30 17:49:47 -169.982209 0.229242 BFGS: 31 17:49:47 -169.996120 0.206075 BFGS: 32 17:49:47 -170.007663 0.172584 BFGS: 33 17:49:47 -170.020049 0.181689 BFGS: 34 17:49:48 -170.032686 0.196094 BFGS: 35 17:49:48 -170.045628 0.190724 BFGS: 36 17:49:48 -170.056156 0.149983 BFGS: 37 17:49:48 -170.061590 0.123893 BFGS: 38 17:49:49 -170.064998 0.110230 BFGS: 39 17:49:49 -170.068411 0.090414 BFGS: 40 17:49:49 -170.071512 0.069746 BFGS: 41 17:49:49 -170.073360 0.050654 BFGS: 42 17:49:49 -170.074157 0.044457 BFGS: 43 17:49:50 -170.074629 0.032286 BFGS: 44 17:49:50 -170.075006 0.025082 BFGS: 45 17:49:50 -170.075169 0.018986 BFGS: 46 17:49:51 -170.075232 0.015191 BFGS: 47 17:49:51 -170.075284 0.011802 BFGS: 48 17:49:51 -170.075351 0.012700 BFGS: 49 17:49:51 -170.075410 0.010967 BFGS: 50 17:49:52 -170.075451 0.011302 BFGS: 51 17:49:52 -170.075491 0.012275 BFGS: 52 17:49:52 -170.075548 0.012160 BFGS: 53 17:49:52 -170.075621 0.011717 BFGS: 54 17:49:52 -170.075686 0.009858 BFGS: 55 17:49:53 -170.075730 0.010520 BFGS: 56 17:49:53 -170.075761 0.009435 BFGS: 57 17:49:53 -170.075785 0.008678 BFGS: 58 17:49:53 -170.075802 0.008796 BFGS: 59 17:49:53 -170.075813 0.008030 BFGS: 60 17:49:53 -170.075822 0.005823 BFGS: 61 17:49:54 -170.075830 0.002862 BFGS: 62 17:49:54 -170.075834 0.002066 BFGS: 63 17:49:55 -170.075835 0.001237 BFGS: 64 17:49:55 -170.075835 0.001349 BFGS: 65 17:49:55 -170.075836 0.001341 BFGS: 66 17:49:56 -170.075836 0.001001 BFGS: 67 17:49:56 -170.075837 0.000642 BFGS: 68 17:49:56 -170.075837 0.000567 BFGS: 69 17:49:57 -170.075837 0.000524 BFGS: 70 17:49:57 -170.075837 0.000406 BFGS: 71 17:49:57 -170.075837 0.000248 BFGS: 72 17:49:57 -170.075837 0.000169 BFGS: 73 17:49:57 -170.075837 0.000098 BFGS: 74 17:49:57 -170.075837 0.000055 BFGS: 75 17:49:57 -170.075837 0.000027 BFGS: 76 17:49:58 -170.075837 0.000016 BFGS: 77 17:49:58 -170.075837 0.000013 BFGS: 78 17:49:58 -170.075837 0.000011 BFGS: 79 17:49:58 -170.075837 0.000008 BFGS: 80 17:49:58 -170.075837 0.000003 BFGS: 81 17:49:58 -170.075837 0.000001 BFGS: 82 17:49:58 -170.075837 0.000000 BFGS: 83 17:49:59 -170.075837 0.000000 BFGS: 84 17:49:59 -170.075837 0.000000 BFGS: 85 17:49:59 -170.075837 0.000000 BFGS: 86 17:49:59 -170.075837 0.000000 BFGS: 87 17:50:00 -170.075837 0.000000 BFGS: 88 17:50:00 -170.075837 0.000000 BFGS: 89 17:50:00 -170.075837 0.000000 BFGS: 90 17:50:00 -170.075837 0.000000 BFGS: 91 17:50:00 -170.075837 0.000000 BFGS: 92 17:50:01 -170.075837 0.000000 BFGS: 93 17:50:01 -170.075837 0.000000 BFGS: 94 17:50:01 -170.075837 0.000000 BFGS: 95 17:50:01 -170.075837 0.000000 BFGS: 96 17:50:01 -170.075837 0.000000 BFGS: 97 17:50:01 -170.075837 0.000000 BFGS: 98 17:50:01 -170.075837 0.000000 BFGS: 99 17:50:02 -170.075837 0.000000 BFGS: 100 17:50:02 -170.075837 0.000000 BFGS: 101 17:50:02 -170.075837 0.000000 BFGS: 102 17:50:02 -170.075837 0.000000 BFGS: 103 17:50:02 -170.075837 0.000000 BFGS: 104 17:50:02 -170.075837 0.000000 BFGS: 105 17:50:03 -170.075837 0.000000 BFGS: 106 17:50:03 -170.075837 0.000000 BFGS: 107 17:50:03 -170.075837 0.000000 BFGS: 108 17:50:03 -170.075837 0.000000 BFGS: 109 17:50:03 -170.075837 0.000000 BFGS: 110 17:50:03 -170.075837 0.000000 BFGS: 111 17:50:04 -170.075837 0.000000 BFGS: 112 17:50:04 -170.075837 0.000000 BFGS: 113 17:50:04 -170.075837 0.000000 Minimization converged after 113 steps. Maximum force component: 8.885557258453645e-09 eV/Angstrom Maximum stress component: 5.224980423309304e-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 = [[0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 7.71466468e-34 2.50000000e-01] [7.35378095e-01 8.57661410e-01 2.50000000e-01] [2.64621905e-01 1.42338590e-01 2.50000000e-01] [8.57661410e-01 2.64621905e-01 7.50000000e-01] [1.42338590e-01 7.35378095e-01 7.50000000e-01] [2.99568406e-01 7.93171167e-01 2.50000000e-01] [7.00431594e-01 2.06828833e-01 2.50000000e-01] [7.93171167e-01 7.00431594e-01 7.50000000e-01] [2.06828833e-01 2.99568406e-01 7.50000000e-01] [9.90281665e-01 1.83848014e-01 2.50000000e-01] [9.71833477e-03 8.16151986e-01 2.50000000e-01] [1.83848014e-01 9.71833477e-03 7.50000000e-01] [8.16151986e-01 9.90281665e-01 7.50000000e-01] [4.53939549e-01 3.62476272e-01 2.50000000e-01] [5.46060451e-01 6.37523728e-01 2.50000000e-01] [3.62476272e-01 5.46060451e-01 7.50000000e-01] [6.37523728e-01 4.53939549e-01 7.50000000e-01] [1.76645690e-01 4.98945708e-01 2.50000000e-01] [8.23354310e-01 5.01054292e-01 2.50000000e-01] [4.98945708e-01 8.23354310e-01 7.50000000e-01] [5.01054292e-01 1.76645690e-01 7.50000000e-01]] cellpar = Cell([[9.361699552813073, 3.5514876839606065e-18, -2.717613927476944e-35], [-3.551487683960603e-18, 9.361699552813073, 3.530202130407897e-18], [1.3476576747929997e-35, 1.8577235230965086e-18, 4.62041854695817]]) forces = [[-2.56861264e-44 -3.54030378e-27 -8.80637925e-09] [ 2.56863015e-44 3.53984221e-27 8.80637925e-09] [-4.69250233e-09 8.55498831e-10 5.62517129e-10] [ 4.69250233e-09 -8.55498831e-10 5.62517129e-10] [ 8.55498831e-10 4.69250233e-09 -5.62517129e-10] [-8.55498831e-10 -4.69250233e-09 -5.62517129e-10] [-1.13213036e-09 -1.32145997e-09 -8.40683175e-09] [ 1.13213036e-09 1.32145997e-09 -8.40683175e-09] [-1.32145997e-09 1.13213036e-09 8.40683175e-09] [ 1.32145997e-09 -1.13213036e-09 8.40683175e-09] [ 1.15384625e-09 1.04310095e-09 4.50433452e-09] [-1.15384625e-09 -1.04310095e-09 4.50433452e-09] [ 1.04310095e-09 -1.15384625e-09 -4.50433452e-09] [-1.04310095e-09 1.15384625e-09 -4.50433452e-09] [-3.86667792e-09 6.66521844e-10 -8.88555726e-09] [ 3.86667792e-09 -6.66521844e-10 -8.88555726e-09] [ 6.66521844e-10 3.86667792e-09 8.88555726e-09] [-6.66521844e-10 -3.86667792e-09 8.88555726e-09] [ 5.19332509e-09 -5.72677800e-09 6.26149976e-09] [-5.19332509e-09 5.72677800e-09 6.26149976e-09] [-5.72677800e-09 -5.19332509e-09 -6.26149976e-09] [ 5.72677800e-09 5.19332509e-09 -6.26149976e-09]] stress = [ 5.22498042e-12 5.22498042e-12 4.17190603e-13 -3.90835907e-31 -1.49436265e-47 -3.84758593e-46] 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.