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 16:36:14 61.153711 40.504080 BFGS: 1 16:36:14 44.780434 32.492333 BFGS: 2 16:36:14 30.447261 25.211461 BFGS: 3 16:36:14 19.120762 19.887035 BFGS: 4 16:36:14 10.238876 15.654210 BFGS: 5 16:36:14 3.831746 12.360364 BFGS: 6 16:36:14 -1.040787 9.676255 BFGS: 7 16:36:14 -4.895873 7.438200 BFGS: 8 16:36:14 -7.809908 5.651950 BFGS: 9 16:36:14 -9.783003 4.418981 BFGS: 10 16:36:14 -11.134948 3.611362 BFGS: 11 16:36:14 -12.161430 3.070264 BFGS: 12 16:36:14 -13.011291 2.700640 BFGS: 13 16:36:14 -13.763555 2.434455 BFGS: 14 16:36:14 -14.459479 2.219988 BFGS: 15 16:36:14 -15.119164 2.373315 BFGS: 16 16:36:14 -15.750829 2.764136 BFGS: 17 16:36:14 -16.356443 3.108685 BFGS: 18 16:36:14 -16.935663 3.380898 BFGS: 19 16:36:14 -17.487837 3.574920 BFGS: 20 16:36:14 -18.012504 3.685623 BFGS: 21 16:36:14 -18.509064 3.707591 BFGS: 22 16:36:14 -18.976126 3.667589 BFGS: 23 16:36:14 -19.410895 3.621407 BFGS: 24 16:36:14 -19.808929 3.490988 BFGS: 25 16:36:14 -20.164883 3.255226 BFGS: 26 16:36:14 -20.476230 2.883586 BFGS: 27 16:36:14 -20.759259 2.318008 BFGS: 28 16:36:14 -21.025099 2.278472 BFGS: 29 16:36:14 -21.347190 2.281611 BFGS: 30 16:36:14 -21.711255 2.138950 BFGS: 31 16:36:14 -22.081161 1.883793 BFGS: 32 16:36:14 -22.420667 1.562969 BFGS: 33 16:36:14 -22.702342 1.228986 BFGS: 34 16:36:14 -22.914668 1.018092 BFGS: 35 16:36:14 -23.061402 0.892297 BFGS: 36 16:36:14 -23.152519 0.711392 BFGS: 37 16:36:14 -23.199926 0.461953 BFGS: 38 16:36:14 -23.219174 0.387937 BFGS: 39 16:36:14 -23.242744 0.258909 BFGS: 40 16:36:14 -23.253119 0.238947 BFGS: 41 16:36:14 -23.255882 0.250922 BFGS: 42 16:36:14 -23.257712 0.257989 BFGS: 43 16:36:14 -23.260989 0.282057 BFGS: 44 16:36:14 -23.265240 0.327285 BFGS: 45 16:36:14 -23.269700 0.380077 BFGS: 46 16:36:14 -23.274464 0.415326 BFGS: 47 16:36:14 -23.282521 0.434410 BFGS: 48 16:36:14 -23.291861 0.432282 BFGS: 49 16:36:14 -23.302494 0.420928 BFGS: 50 16:36:14 -23.314074 0.405915 BFGS: 51 16:36:14 -23.326325 0.421049 BFGS: 52 16:36:14 -23.339034 0.429889 BFGS: 53 16:36:14 -23.352035 0.433117 BFGS: 54 16:36:14 -23.365189 0.432114 BFGS: 55 16:36:14 -23.378385 0.427841 BFGS: 56 16:36:14 -23.391528 0.420959 BFGS: 57 16:36:14 -23.404538 0.411911 BFGS: 58 16:36:14 -23.417346 0.400992 BFGS: 59 16:36:14 -23.429890 0.388399 BFGS: 60 16:36:14 -23.442112 0.374271 BFGS: 61 16:36:14 -23.453960 0.358722 BFGS: 62 16:36:14 -23.465384 0.341862 BFGS: 63 16:36:14 -23.476339 0.323808 BFGS: 64 16:36:14 -23.486783 0.304690 BFGS: 65 16:36:14 -23.496677 0.284644 BFGS: 66 16:36:14 -23.505985 0.263807 BFGS: 67 16:36:14 -23.514673 0.242297 BFGS: 68 16:36:14 -23.522709 0.220199 BFGS: 69 16:36:14 -23.530059 0.197551 BFGS: 70 16:36:14 -23.536688 0.174336 BFGS: 71 16:36:14 -23.542552 0.150476 BFGS: 72 16:36:14 -23.547601 0.125838 BFGS: 73 16:36:14 -23.551773 0.100270 BFGS: 74 16:36:14 -23.554982 0.073804 BFGS: 75 16:36:14 -23.557098 0.048307 BFGS: 76 16:36:14 -23.557877 0.040434 BFGS: 77 16:36:14 -23.558632 0.040764 BFGS: 78 16:36:14 -23.560158 0.047249 BFGS: 79 16:36:14 -23.561033 0.040127 BFGS: 80 16:36:14 -23.561453 0.016887 BFGS: 81 16:36:14 -23.561494 0.006409 BFGS: 82 16:36:14 -23.561498 0.003260 BFGS: 83 16:36:14 -23.561500 0.001187 BFGS: 84 16:36:14 -23.561500 0.001105 BFGS: 85 16:36:14 -23.561501 0.000492 BFGS: 86 16:36:14 -23.561501 0.000168 BFGS: 87 16:36:14 -23.561501 0.000016 BFGS: 88 16:36:14 -23.561501 0.000001 BFGS: 89 16:36:14 -23.561501 0.000000 BFGS: 90 16:36:14 -23.561501 0.000000 Minimization converged after 90 steps. Maximum force component: 1.6104124652196317e-09 eV/Angstrom Maximum stress component: 3.529583357396296e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[2.19063842e-01 0.00000000e+00 6.66666670e-01] [1.00000000e+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([[7.739390826883822, 4.925054510039724e-17, -3.4711001198379472e-37], [-3.869695413441911, 6.7025090658976625, -3.2165602136892724e-36], [-2.186278831399461e-37, -1.0934522634342072e-35, 4.743694915850655]]) forces = [[ 1.61041247e-09 1.02480536e-26 -7.22266523e-47] [-8.05206233e-10 1.39465811e-09 -6.69301858e-46] [-8.05206233e-10 -1.39465811e-09 7.41528511e-46] [ 1.56988722e-10 -7.73026656e-11 -7.33596122e-10] [-1.15482890e-11 1.74607554e-10 -7.33596122e-10] [-1.45440433e-10 -9.73048888e-11 -7.33596122e-10] [-1.45440433e-10 9.73048888e-11 7.33596122e-10] [ 1.56988722e-10 7.73026656e-11 7.33596122e-10] [-1.15482890e-11 -1.74607554e-10 7.33596122e-10]] stress = [-3.52958336e-11 -3.52958336e-11 -2.54174991e-11 -4.76165688e-47 1.33755835e-47 4.85401890e-28] energy per atom = -2.617944542584393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0