element(s): ['S'] AFLOW prototype label: A_hR6_148_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.042824', '0.49229402', '0.77292025', '0.10472167', '0.87686834'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S'] representative atom coordinates = [[0.85321825 0.47858317 0.25150342]] spacegroup = 148 cell = [[11.0428, 0, 0], [-5.5214, 9.5633453289108, 0], [0, 0, 5.4363]] ========================================= Step Time Energy fmax BFGS: 0 15:13:49 126.526191 42.563861 BFGS: 1 15:13:49 89.641976 34.479301 BFGS: 2 15:13:49 60.337801 27.735688 BFGS: 3 15:13:49 37.838292 22.387608 BFGS: 4 15:13:49 20.746898 18.281992 BFGS: 5 15:13:49 7.544506 15.088045 BFGS: 6 15:13:49 -2.925000 12.511291 BFGS: 7 15:13:49 -11.405255 10.358993 BFGS: 8 15:13:49 -18.356813 8.515947 BFGS: 9 15:13:49 -23.792733 6.993109 BFGS: 10 15:13:49 -27.616143 5.853866 BFGS: 11 15:13:49 -30.462674 4.948549 BFGS: 12 15:13:49 -32.660081 4.198075 BFGS: 13 15:13:49 -34.395813 3.556492 BFGS: 14 15:13:49 -35.785447 2.995429 BFGS: 15 15:13:49 -36.904652 2.496724 BFGS: 16 15:13:49 -37.805599 2.048575 BFGS: 17 15:13:49 -38.526010 1.643434 BFGS: 18 15:13:49 -39.094450 1.276929 BFGS: 19 15:13:49 -39.533657 0.947721 BFGS: 20 15:13:49 -39.862930 0.860293 BFGS: 21 15:13:49 -40.100053 0.779945 BFGS: 22 15:13:49 -40.262675 0.690370 BFGS: 23 15:13:49 -40.369319 0.601040 BFGS: 24 15:13:49 -40.440202 0.521390 BFGS: 25 15:13:49 -40.496611 0.510464 BFGS: 26 15:13:50 -40.555254 0.592945 BFGS: 27 15:13:50 -40.627924 0.658825 BFGS: 28 15:13:50 -40.730895 0.689613 BFGS: 29 15:13:50 -40.890230 0.753445 BFGS: 30 15:13:50 -41.039134 1.088383 BFGS: 31 15:13:50 -41.201949 1.380130 BFGS: 32 15:13:50 -41.380439 1.636799 BFGS: 33 15:13:50 -41.565757 1.854509 BFGS: 34 15:13:50 -41.754526 2.034091 BFGS: 35 15:13:50 -41.944331 2.177231 BFGS: 36 15:13:50 -42.133769 2.286744 BFGS: 37 15:13:50 -42.322426 2.365668 BFGS: 38 15:13:50 -42.510790 2.416520 BFGS: 39 15:13:50 -42.700151 2.440607 BFGS: 40 15:13:50 -42.892576 2.437362 BFGS: 41 15:13:50 -43.091099 2.403550 BFGS: 42 15:13:50 -43.300326 2.332003 BFGS: 43 15:13:50 -43.528260 2.317121 BFGS: 44 15:13:50 -43.792898 2.741892 BFGS: 45 15:13:50 -44.119585 3.148470 BFGS: 46 15:13:50 -44.603954 3.311316 BFGS: 47 15:13:50 -45.155340 3.281510 BFGS: 48 15:13:50 -45.635676 3.224254 BFGS: 49 15:13:50 -46.096225 3.154524 BFGS: 50 15:13:50 -46.539830 3.071286 BFGS: 51 15:13:50 -46.965740 2.969518 BFGS: 52 15:13:50 -47.369887 2.847985 BFGS: 53 15:13:50 -47.748786 2.705172 BFGS: 54 15:13:50 -48.098320 2.541735 BFGS: 55 15:13:50 -48.415106 2.358351 BFGS: 56 15:13:50 -48.696259 2.156697 BFGS: 57 15:13:50 -48.939930 1.938494 BFGS: 58 15:13:50 -49.145283 1.705773 BFGS: 59 15:13:50 -49.312634 1.460422 BFGS: 60 15:13:50 -49.443397 1.204154 BFGS: 61 15:13:50 -49.540072 0.955791 BFGS: 62 15:13:50 -49.606268 0.716343 BFGS: 63 15:13:50 -49.646959 0.459141 BFGS: 64 15:13:50 -49.668799 0.282495 BFGS: 65 15:13:50 -49.680597 0.210955 BFGS: 66 15:13:50 -49.692586 0.101882 BFGS: 67 15:13:50 -49.694285 0.065472 BFGS: 68 15:13:50 -49.694477 0.038321 BFGS: 69 15:13:50 -49.694528 0.031988 BFGS: 70 15:13:50 -49.694809 0.050002 BFGS: 71 15:13:50 -49.695280 0.064288 BFGS: 72 15:13:50 -49.696142 0.069000 BFGS: 73 15:13:50 -49.696928 0.046471 BFGS: 74 15:13:50 -49.697262 0.018350 BFGS: 75 15:13:50 -49.697308 0.002572 BFGS: 76 15:13:50 -49.697310 0.000116 BFGS: 77 15:13:50 -49.697310 0.000052 BFGS: 78 15:13:50 -49.697310 0.000017 BFGS: 79 15:13:50 -49.697310 0.000004 BFGS: 80 15:13:50 -49.697310 0.000000 BFGS: 81 15:13:50 -49.697310 0.000000 Minimization converged after 81 steps. Maximum force component: 4.884557063355874e-09 eV/Angstrom Maximum stress component: 7.657063979713098e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[8.53965266e-01 5.20631933e-01 8.33333333e-02] [4.79368067e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 1.46034734e-01 8.33333333e-02] [5.20631933e-01 8.53965266e-01 4.16666667e-01] [1.46034734e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.79368067e-01 4.16666667e-01] [1.87298599e-01 1.87298599e-01 7.50000000e-01] [8.12701401e-01 1.00000000e+00 7.50000000e-01] [7.38034078e-11 8.12701401e-01 7.50000000e-01] [1.46034734e-01 4.79368067e-01 9.16666667e-01] [5.20631933e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.53965266e-01 9.16666667e-01] [8.12701401e-01 8.12701401e-01 2.50000000e-01] [1.87298599e-01 7.38040740e-11 2.50000000e-01] [1.00000000e+00 1.87298599e-01 2.50000000e-01] [4.79368067e-01 1.46034734e-01 5.83333333e-01] [8.53965266e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.20631933e-01 5.83333333e-01]] cellpar = Cell([[10.014820261931895, 2.0204509123852376e-13, 1.5994131849105266e-17], [-5.007410130966123, 8.67308876116802, 5.998703516836676e-16], [5.9048083364448415e-18, 3.573212950125782e-15, 5.521761442755765]]) forces = [[ 1.69924437e-09 -4.65914148e-09 -1.97550296e-10] [ 3.18531270e-09 3.80115953e-09 -1.97550296e-10] [-4.88455706e-09 8.57981950e-10 -1.97550296e-10] [ 1.69924437e-09 -4.65914148e-09 -1.97550296e-10] [ 3.18531270e-09 3.80115953e-09 -1.97550296e-10] [-4.88455706e-09 8.57981950e-10 -1.97550296e-10] [ 1.69924437e-09 -4.65914148e-09 -1.97550296e-10] [ 3.18531270e-09 3.80115953e-09 -1.97550296e-10] [-4.88455706e-09 8.57981950e-10 -1.97550296e-10] [-1.69924437e-09 4.65914148e-09 1.97550296e-10] [-3.18531270e-09 -3.80115953e-09 1.97550296e-10] [ 4.88455706e-09 -8.57981950e-10 1.97550296e-10] [-1.69924437e-09 4.65914148e-09 1.97550296e-10] [-3.18531270e-09 -3.80115953e-09 1.97550296e-10] [ 4.88455706e-09 -8.57981950e-10 1.97550296e-10] [-1.69924437e-09 4.65914148e-09 1.97550296e-10] [-3.18531270e-09 -3.80115953e-09 1.97550296e-10] [ 4.88455706e-09 -8.57981950e-10 1.97550296e-10]] stress = [-4.75592763e-11 -4.75592763e-11 7.65706398e-11 5.34506802e-26 9.64223978e-27 8.49569146e-27] energy per atom = -2.760961675241143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR6_148_f, while relaxed is A_hR6_167_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.