element(s): ['Cd', 'Hg'] AFLOW prototype label: AB2_tI6_139_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0719', '2.191876', '0.66702971'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Hg'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.66702971]] spacegroup = 139 cell = [[4.0719, 0, 0], [0, 4.0719, 0], [0, 0, 8.9251]] ========================================= Step Time Energy fmax BFGS: 0 12:12:46 -3.008210 1.585778 BFGS: 1 12:12:46 -3.070176 1.346283 BFGS: 2 12:12:46 -3.152091 0.894736 BFGS: 3 12:12:46 -3.186416 0.529336 BFGS: 4 12:12:46 -3.197266 0.338720 BFGS: 5 12:12:46 -3.208661 0.287589 BFGS: 6 12:12:46 -3.224322 0.321791 BFGS: 7 12:12:46 -3.241243 0.427029 BFGS: 8 12:12:46 -3.258833 0.513552 BFGS: 9 12:12:46 -3.276416 0.566183 BFGS: 10 12:12:46 -3.295001 0.573509 BFGS: 11 12:12:46 -3.316462 0.540314 BFGS: 12 12:12:46 -3.340973 0.486762 BFGS: 13 12:12:46 -3.367309 0.509749 BFGS: 14 12:12:46 -3.393543 0.491555 BFGS: 15 12:12:46 -3.417553 0.443884 BFGS: 16 12:12:46 -3.437816 0.384665 BFGS: 17 12:12:46 -3.454218 0.332998 BFGS: 18 12:12:46 -3.467964 0.299644 BFGS: 19 12:12:46 -3.480728 0.283941 BFGS: 20 12:12:46 -3.494351 0.272433 BFGS: 21 12:12:46 -3.509902 0.256227 BFGS: 22 12:12:46 -3.527401 0.236768 BFGS: 23 12:12:46 -3.546311 0.218223 BFGS: 24 12:12:46 -3.565804 0.235261 BFGS: 25 12:12:46 -3.584998 0.262937 BFGS: 26 12:12:46 -3.600209 0.231305 BFGS: 27 12:12:46 -3.617185 0.233849 BFGS: 28 12:12:46 -3.633759 0.242801 BFGS: 29 12:12:46 -3.649437 0.251829 BFGS: 30 12:12:46 -3.664087 0.258834 BFGS: 31 12:12:46 -3.677675 0.262560 BFGS: 32 12:12:46 -3.690228 0.261936 BFGS: 33 12:12:46 -3.701828 0.256794 BFGS: 34 12:12:46 -3.712607 0.248472 BFGS: 35 12:12:46 -3.722737 0.239722 BFGS: 36 12:12:46 -3.732431 0.233708 BFGS: 37 12:12:46 -3.741938 0.232633 BFGS: 38 12:12:46 -3.751505 0.236859 BFGS: 39 12:12:46 -3.761472 0.242509 BFGS: 40 12:12:46 -3.772207 0.242319 BFGS: 41 12:12:46 -3.783531 0.235442 BFGS: 42 12:12:46 -3.794987 0.224490 BFGS: 43 12:12:46 -3.806051 0.215699 BFGS: 44 12:12:46 -3.816695 0.207664 BFGS: 45 12:12:46 -3.826944 0.199406 BFGS: 46 12:12:46 -3.836793 0.191169 BFGS: 47 12:12:46 -3.846246 0.182958 BFGS: 48 12:12:46 -3.855302 0.174673 BFGS: 49 12:12:46 -3.863957 0.166240 BFGS: 50 12:12:46 -3.872200 0.157615 BFGS: 51 12:12:46 -3.880022 0.148757 BFGS: 52 12:12:46 -3.887408 0.139630 BFGS: 53 12:12:46 -3.894344 0.130194 BFGS: 54 12:12:46 -3.900811 0.120414 BFGS: 55 12:12:46 -3.906789 0.110253 BFGS: 56 12:12:46 -3.912255 0.099677 BFGS: 57 12:12:46 -3.917185 0.088653 BFGS: 58 12:12:46 -3.921551 0.077154 BFGS: 59 12:12:46 -3.925324 0.065157 BFGS: 60 12:12:46 -3.928472 0.052647 BFGS: 61 12:12:46 -3.930962 0.039644 BFGS: 62 12:12:46 -3.932759 0.027001 BFGS: 63 12:12:46 -3.933826 0.013376 BFGS: 64 12:12:46 -3.934129 0.000786 BFGS: 65 12:12:46 -3.934130 0.000328 BFGS: 66 12:12:46 -3.934130 0.000132 BFGS: 67 12:12:46 -3.934130 0.000001 BFGS: 68 12:12:46 -3.934130 0.000000 BFGS: 69 12:12:46 -3.934130 0.000000 Minimization converged after 69 steps. Maximum force component: 5.16839284044057e-10 eV/Angstrom Maximum stress component: 2.4231538905115902e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Hg', 'Hg', 'Hg', 'Hg'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.39195291e-34 3.03131283e-32 6.64122477e-01] [0.00000000e+00 0.00000000e+00 3.35877523e-01] [5.00000000e-01 5.00000000e-01 1.64122477e-01] [5.00000000e-01 5.00000000e-01 8.35877523e-01]] cellpar = Cell([[3.2529672316037557, 7.52787145365304e-37, 1.5528623250270591e-31], [1.8648412671099778e-36, 3.2529672316037463, 2.2188992082681375e-16], [3.701461459967213e-32, 1.0112527517102328e-15, 13.59418631479634]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.40726385e-42 3.84469658e-26 5.16839284e-10] [ 6.26498699e-34 -3.84469708e-26 -5.16839284e-10] [ 6.26498701e-34 3.84469658e-26 5.16839284e-10] [-2.50599480e-33 -3.84469708e-26 -5.16839284e-10]] stress = [-2.42315389e-11 -2.42315389e-11 -9.57447620e-12 1.46841260e-26 -3.89305411e-43 4.04467826e-58] energy per atom = -0.6556883761463091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0