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 16:05:52 126.526191 42.5639 BFGS: 1 16:05:52 89.641976 34.4793 BFGS: 2 16:05:52 60.337801 27.7357 BFGS: 3 16:05:52 37.838292 22.3876 BFGS: 4 16:05:52 20.746898 18.2820 BFGS: 5 16:05:52 7.544506 15.0880 BFGS: 6 16:05:52 -2.925000 12.5113 BFGS: 7 16:05:52 -11.405255 10.3590 BFGS: 8 16:05:52 -18.356813 8.5159 BFGS: 9 16:05:52 -23.792733 6.9931 BFGS: 10 16:05:52 -27.616143 5.8539 BFGS: 11 16:05:52 -30.462674 4.9485 BFGS: 12 16:05:52 -32.660081 4.1981 BFGS: 13 16:05:52 -34.395813 3.5565 BFGS: 14 16:05:52 -35.785447 2.9954 BFGS: 15 16:05:52 -36.904652 2.4967 BFGS: 16 16:05:52 -37.805599 2.0486 BFGS: 17 16:05:52 -38.526010 1.6434 BFGS: 18 16:05:52 -39.094450 1.2769 BFGS: 19 16:05:52 -39.533657 0.9477 BFGS: 20 16:05:52 -39.862930 0.8603 BFGS: 21 16:05:52 -40.100053 0.7799 BFGS: 22 16:05:52 -40.262675 0.6904 BFGS: 23 16:05:52 -40.369319 0.6010 BFGS: 24 16:05:52 -40.440202 0.5214 BFGS: 25 16:05:52 -40.496611 0.5105 BFGS: 26 16:05:52 -40.555254 0.5929 BFGS: 27 16:05:52 -40.627924 0.6588 BFGS: 28 16:05:52 -40.730895 0.6896 BFGS: 29 16:05:52 -40.890230 0.7534 BFGS: 30 16:05:52 -41.039134 1.0884 BFGS: 31 16:05:52 -41.201949 1.3801 BFGS: 32 16:05:52 -41.380439 1.6368 BFGS: 33 16:05:52 -41.565757 1.8545 BFGS: 34 16:05:52 -41.754526 2.0341 BFGS: 35 16:05:52 -41.944331 2.1772 BFGS: 36 16:05:52 -42.133769 2.2867 BFGS: 37 16:05:52 -42.322426 2.3657 BFGS: 38 16:05:52 -42.510790 2.4165 BFGS: 39 16:05:52 -42.700151 2.4406 BFGS: 40 16:05:52 -42.892576 2.4374 BFGS: 41 16:05:52 -43.091099 2.4036 BFGS: 42 16:05:52 -43.300326 2.3320 BFGS: 43 16:05:52 -43.528260 2.3171 BFGS: 44 16:05:52 -43.792898 2.7419 BFGS: 45 16:05:52 -44.119585 3.1485 BFGS: 46 16:05:52 -44.603954 3.3113 BFGS: 47 16:05:52 -45.155340 3.2815 BFGS: 48 16:05:52 -45.635676 3.2243 BFGS: 49 16:05:52 -46.096225 3.1545 BFGS: 50 16:05:52 -46.539830 3.0713 BFGS: 51 16:05:52 -46.965740 2.9695 BFGS: 52 16:05:52 -47.369887 2.8480 BFGS: 53 16:05:52 -47.748786 2.7052 BFGS: 54 16:05:52 -48.098320 2.5417 BFGS: 55 16:05:52 -48.415106 2.3584 BFGS: 56 16:05:52 -48.696259 2.1567 BFGS: 57 16:05:52 -48.939930 1.9385 BFGS: 58 16:05:52 -49.145283 1.7058 BFGS: 59 16:05:52 -49.312634 1.4604 BFGS: 60 16:05:52 -49.443397 1.2042 BFGS: 61 16:05:52 -49.540072 0.9558 BFGS: 62 16:05:52 -49.606268 0.7163 BFGS: 63 16:05:52 -49.646959 0.4591 BFGS: 64 16:05:52 -49.668799 0.2825 BFGS: 65 16:05:52 -49.680597 0.2110 BFGS: 66 16:05:52 -49.692586 0.1019 BFGS: 67 16:05:52 -49.694285 0.0655 BFGS: 68 16:05:52 -49.694477 0.0383 BFGS: 69 16:05:52 -49.694528 0.0320 BFGS: 70 16:05:52 -49.694809 0.0500 BFGS: 71 16:05:52 -49.695280 0.0643 BFGS: 72 16:05:52 -49.696142 0.0690 BFGS: 73 16:05:52 -49.696928 0.0465 BFGS: 74 16:05:52 -49.697262 0.0184 BFGS: 75 16:05:52 -49.697308 0.0026 BFGS: 76 16:05:52 -49.697310 0.0001 BFGS: 77 16:05:52 -49.697310 0.0001 BFGS: 78 16:05:52 -49.697310 0.0000 BFGS: 79 16:05:52 -49.697310 0.0000 BFGS: 80 16:05:52 -49.697310 0.0000 BFGS: 81 16:05:52 -49.697310 0.0000 Minimization converged after 81 steps. Maximum force component: 4.884556741260003e-09 eV/Angstrom Maximum stress component: 7.656969425448534e-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] [7.38042960e-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 7.38031858e-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([[10.014820261931893, -2.6491990082336354e-14, 1.5994131849253026e-17], [-5.007410130965926, 8.673088761168131, 5.998703516835749e-16], [5.9048083364410875e-18, 3.5732129501257805e-15, 5.521761442755766]]) forces = [[ 1.69924940e-09 -4.65913820e-09 -1.97561636e-10] [ 3.18530734e-09 3.80116225e-09 -1.97561636e-10] [-4.88455674e-09 8.57975949e-10 -1.97561636e-10] [ 1.69924940e-09 -4.65913820e-09 -1.97561636e-10] [ 3.18530734e-09 3.80116225e-09 -1.97561636e-10] [-4.88455674e-09 8.57975949e-10 -1.97561636e-10] [ 1.69924940e-09 -4.65913820e-09 -1.97561636e-10] [ 3.18530734e-09 3.80116225e-09 -1.97561636e-10] [-4.88455674e-09 8.57975949e-10 -1.97561636e-10] [-1.69924940e-09 4.65913820e-09 1.97561636e-10] [-3.18530734e-09 -3.80116225e-09 1.97561636e-10] [ 4.88455674e-09 -8.57975949e-10 1.97561636e-10] [-1.69924940e-09 4.65913820e-09 1.97561636e-10] [-3.18530734e-09 -3.80116225e-09 1.97561636e-10] [ 4.88455674e-09 -8.57975949e-10 1.97561636e-10] [-1.69924940e-09 4.65913820e-09 1.97561636e-10] [-3.18530734e-09 -3.80116225e-09 1.97561636e-10] [ 4.88455674e-09 -8.57975949e-10 1.97561636e-10]] stress = [-4.75603791e-11 -4.75603791e-11 7.65696943e-11 5.34511005e-26 9.64213520e-27 -1.54591855e-26] energy per atom = -2.760961675241144 =============================================== 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.