element(s): ['S'] AFLOW prototype label: A_hP9_154_ac Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7424', '0.50395772', '0.90352165', '0.68512983', '0.43745927', '0.77166469'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S'] representative atom coordinates = [[0.09647835 0. 0.66666667] [0.24767056 0.68512983 0.10499802]] spacegroup = 154 cell = [[8.7424, 0, 0], [-4.3712, 7.5711404900451, 0], [0, 0, 4.4058]] ========================================= Step Time Energy fmax BFGS: 0 15:50:57 61.153711 40.504080 BFGS: 1 15:50:57 44.780434 32.492333 BFGS: 2 15:50:57 30.447261 25.211461 BFGS: 3 15:50:57 19.120762 19.887035 BFGS: 4 15:50:57 10.238876 15.654210 BFGS: 5 15:50:57 3.831746 12.360364 BFGS: 6 15:50:57 -1.040787 9.676255 BFGS: 7 15:50:57 -4.895873 7.438200 BFGS: 8 15:50:57 -7.809908 5.651950 BFGS: 9 15:50:57 -9.783003 4.418981 BFGS: 10 15:50:57 -11.134948 3.611362 BFGS: 11 15:50:57 -12.161430 3.070264 BFGS: 12 15:50:57 -13.011291 2.700640 BFGS: 13 15:50:57 -13.763555 2.434455 BFGS: 14 15:50:57 -14.459479 2.219988 BFGS: 15 15:50:57 -15.119164 2.373315 BFGS: 16 15:50:57 -15.750829 2.764136 BFGS: 17 15:50:57 -16.356443 3.108685 BFGS: 18 15:50:57 -16.935663 3.380898 BFGS: 19 15:50:57 -17.487837 3.574920 BFGS: 20 15:50:57 -18.012504 3.685623 BFGS: 21 15:50:57 -18.509064 3.707591 BFGS: 22 15:50:57 -18.976126 3.667589 BFGS: 23 15:50:57 -19.410895 3.621407 BFGS: 24 15:50:57 -19.808929 3.490988 BFGS: 25 15:50:57 -20.164883 3.255226 BFGS: 26 15:50:57 -20.476230 2.883586 BFGS: 27 15:50:57 -20.759259 2.318008 BFGS: 28 15:50:57 -21.025099 2.278472 BFGS: 29 15:50:57 -21.347190 2.281611 BFGS: 30 15:50:57 -21.711255 2.138950 BFGS: 31 15:50:57 -22.081161 1.883793 BFGS: 32 15:50:57 -22.420667 1.562969 BFGS: 33 15:50:57 -22.702342 1.228986 BFGS: 34 15:50:57 -22.914668 1.018092 BFGS: 35 15:50:57 -23.061402 0.892297 BFGS: 36 15:50:57 -23.152519 0.711392 BFGS: 37 15:50:57 -23.199926 0.461953 BFGS: 38 15:50:57 -23.219174 0.387937 BFGS: 39 15:50:57 -23.242744 0.258909 BFGS: 40 15:50:57 -23.253119 0.238947 BFGS: 41 15:50:57 -23.255882 0.250922 BFGS: 42 15:50:57 -23.257712 0.257989 BFGS: 43 15:50:57 -23.260989 0.282057 BFGS: 44 15:50:57 -23.265240 0.327285 BFGS: 45 15:50:57 -23.269700 0.380077 BFGS: 46 15:50:57 -23.274464 0.415326 BFGS: 47 15:50:57 -23.282521 0.434410 BFGS: 48 15:50:58 -23.291861 0.432282 BFGS: 49 15:50:58 -23.302494 0.420928 BFGS: 50 15:50:58 -23.314074 0.405915 BFGS: 51 15:50:58 -23.326325 0.421049 BFGS: 52 15:50:58 -23.339034 0.429889 BFGS: 53 15:50:58 -23.352035 0.433117 BFGS: 54 15:50:58 -23.365189 0.432114 BFGS: 55 15:50:58 -23.378385 0.427841 BFGS: 56 15:50:58 -23.391528 0.420959 BFGS: 57 15:50:58 -23.404538 0.411911 BFGS: 58 15:50:58 -23.417346 0.400992 BFGS: 59 15:50:58 -23.429890 0.388399 BFGS: 60 15:50:58 -23.442112 0.374271 BFGS: 61 15:50:58 -23.453960 0.358722 BFGS: 62 15:50:58 -23.465384 0.341862 BFGS: 63 15:50:58 -23.476339 0.323808 BFGS: 64 15:50:58 -23.486783 0.304690 BFGS: 65 15:50:58 -23.496677 0.284644 BFGS: 66 15:50:58 -23.505985 0.263807 BFGS: 67 15:50:58 -23.514673 0.242297 BFGS: 68 15:50:58 -23.522709 0.220199 BFGS: 69 15:50:58 -23.530059 0.197551 BFGS: 70 15:50:58 -23.536688 0.174336 BFGS: 71 15:50:58 -23.542552 0.150476 BFGS: 72 15:50:58 -23.547601 0.125838 BFGS: 73 15:50:58 -23.551773 0.100270 BFGS: 74 15:50:58 -23.554982 0.073804 BFGS: 75 15:50:58 -23.557098 0.048307 BFGS: 76 15:50:58 -23.557877 0.040434 BFGS: 77 15:50:58 -23.558632 0.040764 BFGS: 78 15:50:58 -23.560158 0.047249 BFGS: 79 15:50:58 -23.561033 0.040127 BFGS: 80 15:50:58 -23.561453 0.016887 BFGS: 81 15:50:58 -23.561494 0.006409 BFGS: 82 15:50:58 -23.561498 0.003260 BFGS: 83 15:50:58 -23.561500 0.001187 BFGS: 84 15:50:58 -23.561500 0.001105 BFGS: 85 15:50:58 -23.561501 0.000492 BFGS: 86 15:50:58 -23.561501 0.000168 BFGS: 87 15:50:58 -23.561501 0.000016 BFGS: 88 15:50:58 -23.561501 0.000001 BFGS: 89 15:50:58 -23.561501 0.000000 BFGS: 90 15:50:58 -23.561501 0.000000 Minimization converged after 90 steps. Maximum force component: 1.610414942681768e-09 eV/Angstrom Maximum stress component: 3.529678488579086e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[2.19063842e-01 5.47093303e-32 6.66666670e-01] [0.00000000e+00 2.19063842e-01 3.33333337e-01] [7.80936158e-01 7.80936158e-01 3.33333343e-09] [1.63989339e-01 7.00277023e-01 1.22848113e-01] [2.99722977e-01 4.63712316e-01 7.89514780e-01] [5.36287684e-01 8.36010661e-01 4.56181447e-01] [7.00277023e-01 1.63989339e-01 8.77151893e-01] [4.63712316e-01 2.99722977e-01 2.10485227e-01] [8.36010661e-01 5.36287684e-01 5.43818560e-01]] cellpar = Cell([[7.739390826883818, 1.5409488494699324e-17, 5.588938364889536e-37], [-3.869695413441909, 6.702509065897664, 1.0011295084907505e-35], [3.2744058537782594e-37, 1.0918883743854484e-35, 4.7436949158506545]]) forces = [[ 1.61041494e-09 3.20641134e-27 9.35528866e-31] [-8.05207471e-10 1.39466025e-09 9.35528866e-31] [-8.05207471e-10 -1.39466025e-09 -2.19944832e-45] [ 1.57006779e-10 -7.72946014e-11 -7.33609229e-10] [-1.15643011e-11 1.74619160e-10 -7.33609229e-10] [-1.45442478e-10 -9.73245584e-11 -7.33609229e-10] [-1.45442478e-10 9.73245584e-11 7.33609229e-10] [ 1.57006779e-10 7.72946014e-11 7.33609229e-10] [-1.15643011e-11 -1.74619160e-10 7.33609229e-10]] stress = [-3.52967849e-11 -3.52967849e-11 -2.54184123e-11 5.62713070e-47 -1.78982747e-47 -1.61320527e-26] energy per atom = -2.6179445425843944 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0