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 15:38:00 -10.264025 0.688279 BFGS: 1 15:38:01 -10.318400 0.630258 BFGS: 2 15:38:01 -10.492810 0.354516 BFGS: 3 15:38:01 -10.508586 0.460306 BFGS: 4 15:38:01 -10.514718 0.428142 BFGS: 5 15:38:01 -10.552591 0.322883 BFGS: 6 15:38:01 -10.585920 0.303094 BFGS: 7 15:38:01 -10.618860 0.312099 BFGS: 8 15:38:01 -10.652072 0.337822 BFGS: 9 15:38:01 -10.685753 0.375071 BFGS: 10 15:38:01 -10.719983 0.419813 BFGS: 11 15:38:01 -10.754754 0.468662 BFGS: 12 15:38:01 -10.789439 0.518337 BFGS: 13 15:38:01 -10.823457 0.568926 BFGS: 14 15:38:01 -10.856836 0.617299 BFGS: 15 15:38:01 -10.889585 0.657329 BFGS: 16 15:38:01 -10.921687 0.696472 BFGS: 17 15:38:01 -10.953096 0.734524 BFGS: 18 15:38:01 -10.983749 0.769819 BFGS: 19 15:38:01 -11.013569 0.802262 BFGS: 20 15:38:01 -11.042476 0.831745 BFGS: 21 15:38:01 -11.070393 0.858143 BFGS: 22 15:38:01 -11.097249 0.881320 BFGS: 23 15:38:01 -11.122988 0.901130 BFGS: 24 15:38:01 -11.147573 0.917416 BFGS: 25 15:38:01 -11.170991 0.930014 BFGS: 26 15:38:01 -11.193260 0.938754 BFGS: 27 15:38:01 -11.214429 0.943467 BFGS: 28 15:38:01 -11.234583 0.943986 BFGS: 29 15:38:01 -11.253847 0.940155 BFGS: 30 15:38:01 -11.272375 0.931835 BFGS: 31 15:38:01 -11.290356 0.918913 BFGS: 32 15:38:01 -11.307996 0.901311 BFGS: 33 15:38:01 -11.325514 0.878995 BFGS: 34 15:38:01 -11.343125 0.851976 BFGS: 35 15:38:01 -11.361029 0.820314 BFGS: 36 15:38:01 -11.379396 0.784113 BFGS: 37 15:38:01 -11.398362 0.743509 BFGS: 38 15:38:01 -11.418015 0.698665 BFGS: 39 15:38:01 -11.438393 0.653497 BFGS: 40 15:38:01 -11.459477 0.626354 BFGS: 41 15:38:01 -11.481184 0.595004 BFGS: 42 15:38:01 -11.503359 0.558954 BFGS: 43 15:38:01 -11.525767 0.517639 BFGS: 44 15:38:01 -11.548078 0.470368 BFGS: 45 15:38:01 -11.569851 0.416213 BFGS: 46 15:38:02 -11.590494 0.353761 BFGS: 47 15:38:02 -11.609184 0.280461 BFGS: 48 15:38:02 -11.624621 0.190306 BFGS: 49 15:38:02 -11.633259 0.076612 BFGS: 50 15:38:02 -11.634874 0.060311 BFGS: 51 15:38:02 -11.637789 0.044952 BFGS: 52 15:38:02 -11.638508 0.024174 BFGS: 53 15:38:02 -11.638556 0.017796 BFGS: 54 15:38:02 -11.638587 0.013255 BFGS: 55 15:38:02 -11.638597 0.008565 BFGS: 56 15:38:02 -11.638602 0.005661 BFGS: 57 15:38:02 -11.638605 0.003985 BFGS: 58 15:38:02 -11.638609 0.002360 BFGS: 59 15:38:02 -11.638610 0.001117 BFGS: 60 15:38:02 -11.638610 0.001371 BFGS: 61 15:38:02 -11.638610 0.001457 BFGS: 62 15:38:02 -11.638611 0.001490 BFGS: 63 15:38:02 -11.638612 0.001442 BFGS: 64 15:38:02 -11.638613 0.001970 BFGS: 65 15:38:02 -11.638615 0.002119 BFGS: 66 15:38:02 -11.638616 0.001230 BFGS: 67 15:38:02 -11.638617 0.000296 BFGS: 68 15:38:02 -11.638617 0.000017 BFGS: 69 15:38:02 -11.638617 0.000002 BFGS: 70 15:38:02 -11.638617 0.000000 BFGS: 71 15:38:02 -11.638617 0.000000 Minimization converged after 71 steps. Maximum force component: 2.3296586679081095e-09 eV/Angstrom Maximum stress component: 8.951094306859378e-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] [3.32146978e-35 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] [0.00000000e+00 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, 3.560004393120341e-36, 0.0], [5.635940492275644e-36, 8.726537847993736, 0.0], [0.0, 0.0, 6.031810289880205]]) forces = [[ 1.50458496e-45 2.32965867e-09 -7.43478020e-32] [ 1.52492751e-32 -2.32965867e-09 7.43478020e-32] [ 1.50458496e-45 2.32965867e-09 0.00000000e+00] [-1.50458496e-45 -2.32965867e-09 0.00000000e+00] [-6.09971002e-32 -7.50473635e-10 0.00000000e+00] [ 4.84685315e-46 7.50473635e-10 0.00000000e+00] [-6.09971002e-32 -7.50473635e-10 0.00000000e+00] [ 3.04985501e-32 7.50473635e-10 0.00000000e+00]] stress = [ 5.93971257e-11 7.52645910e-11 -8.95109431e-11 0.00000000e+00 0.00000000e+00 5.70847034e-34] energy per atom = -1.4548270740912543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0