element(s): ['Hg', 'Te'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9178', '1.1728176', '0.98866133', '0.33907894', '0.77712234'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'Te'] representative atom coordinates = [[0. 0.33907894 0.25 ] [0. 0.77712234 0.25 ]] spacegroup = 63 cell = [[5.9178, 0, 0], [0, 6.9405, 0], [0, 0, 5.8507]] ========================================= Step Time Energy fmax BFGS: 0 16:17:01 -10.264025 0.6883 BFGS: 1 16:17:01 -10.318400 0.6303 BFGS: 2 16:17:01 -10.492810 0.3545 BFGS: 3 16:17:01 -10.508586 0.4603 BFGS: 4 16:17:01 -10.514718 0.4281 BFGS: 5 16:17:01 -10.552591 0.3229 BFGS: 6 16:17:01 -10.585920 0.3031 BFGS: 7 16:17:01 -10.618860 0.3121 BFGS: 8 16:17:01 -10.652072 0.3378 BFGS: 9 16:17:01 -10.685753 0.3751 BFGS: 10 16:17:01 -10.719983 0.4198 BFGS: 11 16:17:01 -10.754754 0.4687 BFGS: 12 16:17:01 -10.789439 0.5183 BFGS: 13 16:17:01 -10.823457 0.5689 BFGS: 14 16:17:01 -10.856836 0.6173 BFGS: 15 16:17:01 -10.889585 0.6573 BFGS: 16 16:17:01 -10.921687 0.6965 BFGS: 17 16:17:01 -10.953096 0.7345 BFGS: 18 16:17:01 -10.983749 0.7698 BFGS: 19 16:17:01 -11.013569 0.8023 BFGS: 20 16:17:01 -11.042476 0.8317 BFGS: 21 16:17:01 -11.070393 0.8581 BFGS: 22 16:17:01 -11.097249 0.8813 BFGS: 23 16:17:01 -11.122988 0.9011 BFGS: 24 16:17:01 -11.147573 0.9174 BFGS: 25 16:17:01 -11.170991 0.9300 BFGS: 26 16:17:01 -11.193260 0.9388 BFGS: 27 16:17:01 -11.214429 0.9435 BFGS: 28 16:17:01 -11.234583 0.9440 BFGS: 29 16:17:01 -11.253847 0.9402 BFGS: 30 16:17:01 -11.272375 0.9318 BFGS: 31 16:17:01 -11.290356 0.9189 BFGS: 32 16:17:01 -11.307996 0.9013 BFGS: 33 16:17:01 -11.325514 0.8790 BFGS: 34 16:17:01 -11.343125 0.8520 BFGS: 35 16:17:01 -11.361029 0.8203 BFGS: 36 16:17:01 -11.379396 0.7841 BFGS: 37 16:17:01 -11.398362 0.7435 BFGS: 38 16:17:01 -11.418015 0.6987 BFGS: 39 16:17:01 -11.438393 0.6535 BFGS: 40 16:17:01 -11.459477 0.6264 BFGS: 41 16:17:01 -11.481184 0.5950 BFGS: 42 16:17:01 -11.503359 0.5590 BFGS: 43 16:17:01 -11.525767 0.5176 BFGS: 44 16:17:01 -11.548078 0.4704 BFGS: 45 16:17:01 -11.569851 0.4162 BFGS: 46 16:17:01 -11.590494 0.3538 BFGS: 47 16:17:01 -11.609184 0.2805 BFGS: 48 16:17:01 -11.624621 0.1903 BFGS: 49 16:17:01 -11.633259 0.0766 BFGS: 50 16:17:01 -11.634874 0.0603 BFGS: 51 16:17:01 -11.637789 0.0450 BFGS: 52 16:17:01 -11.638508 0.0242 BFGS: 53 16:17:01 -11.638556 0.0178 BFGS: 54 16:17:01 -11.638587 0.0133 BFGS: 55 16:17:01 -11.638597 0.0086 BFGS: 56 16:17:01 -11.638602 0.0057 BFGS: 57 16:17:01 -11.638605 0.0040 BFGS: 58 16:17:01 -11.638609 0.0024 BFGS: 59 16:17:01 -11.638610 0.0011 BFGS: 60 16:17:01 -11.638610 0.0014 BFGS: 61 16:17:01 -11.638610 0.0015 BFGS: 62 16:17:01 -11.638611 0.0015 BFGS: 63 16:17:01 -11.638612 0.0014 BFGS: 64 16:17:01 -11.638613 0.0020 BFGS: 65 16:17:01 -11.638615 0.0021 BFGS: 66 16:17:01 -11.638616 0.0012 BFGS: 67 16:17:01 -11.638617 0.0003 BFGS: 68 16:17:01 -11.638617 0.0000 BFGS: 69 16:17:01 -11.638617 0.0000 BFGS: 70 16:17:01 -11.638617 0.0000 BFGS: 71 16:17:01 -11.638617 0.0000 Minimization converged after 71 steps. Maximum force component: 2.3296662503844234e-09 eV/Angstrom Maximum stress component: 8.951091866760975e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te', 'Te'] basis = [[0.00000000e+00 3.69804710e-01 2.50000000e-01] [1.98358311e-36 6.30195290e-01 7.50000000e-01] [5.00000000e-01 8.69804710e-01 2.50000000e-01] [5.00000000e-01 1.30195290e-01 7.50000000e-01] [0.00000000e+00 7.01876812e-01 2.50000000e-01] [1.30910424e-37 2.98123188e-01 7.50000000e-01] [5.00000000e-01 2.01876812e-01 2.50000000e-01] [5.00000000e-01 7.98123188e-01 7.50000000e-01]] cellpar = Cell([[4.948672684278098, 6.443596026176246e-36, 0.0], [1.8404190025746527e-35, 8.726537847993738, 0.0], [0.0, 0.0, 6.031810289880205]]) forces = [[ 4.91324522e-45 2.32966625e-09 0.00000000e+00] [-4.91324522e-45 -2.32966625e-09 0.00000000e+00] [ 4.91324522e-45 2.32966625e-09 0.00000000e+00] [-4.91324522e-45 -2.32966625e-09 0.00000000e+00] [-1.58275955e-45 -7.50481881e-10 0.00000000e+00] [ 1.58275955e-45 7.50481881e-10 0.00000000e+00] [-1.58275955e-45 -7.50481881e-10 0.00000000e+00] [ 1.58275955e-45 7.50481881e-10 0.00000000e+00]] stress = [ 5.93970339e-11 7.52647837e-11 -8.95109187e-11 0.00000000e+00 0.00000000e+00 3.68329794e-46] energy per atom = -1.4548270740912548 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0