element(s): ['Se'] 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: ['11.054653', '0.50017639', '0.88736738', '0.26814297', '0.13955324'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se'] representative atom coordinates = [[0.12234618 0.62546796 0.7650212 ]] spacegroup = 148 cell = [[11.0547, 0, 0], [-5.52735, 9.5736510312158, 0], [0, 0, 5.5293]] ========================================= Step Time Energy fmax BFGS: 0 16:05:52 25.395118 16.1645 BFGS: 1 16:05:52 11.537023 13.0226 BFGS: 2 16:05:52 0.476141 10.5448 BFGS: 3 16:05:52 -8.357193 8.5291 BFGS: 4 16:05:52 -15.413711 6.8232 BFGS: 5 16:05:52 -20.998735 5.3288 BFGS: 6 16:05:52 -25.310233 3.9845 BFGS: 7 16:05:52 -28.481749 2.7572 BFGS: 8 16:05:52 -30.601827 1.8294 BFGS: 9 16:05:52 -31.638012 1.4837 BFGS: 10 16:05:52 -32.087068 1.2375 BFGS: 11 16:05:52 -32.293826 1.0449 BFGS: 12 16:05:52 -32.438645 0.8759 BFGS: 13 16:05:52 -32.569024 0.7170 BFGS: 14 16:05:52 -32.685220 0.5673 BFGS: 15 16:05:52 -32.780248 0.4322 BFGS: 16 16:05:52 -32.852536 0.3156 BFGS: 17 16:05:52 -32.903615 0.2745 BFGS: 18 16:05:52 -32.941813 0.3124 BFGS: 19 16:05:52 -33.003081 0.3791 BFGS: 20 16:05:52 -33.069637 0.4304 BFGS: 21 16:05:52 -33.141994 0.4600 BFGS: 22 16:05:52 -33.218748 0.4710 BFGS: 23 16:05:52 -33.297938 0.4665 BFGS: 24 16:05:52 -33.377449 0.4495 BFGS: 25 16:05:52 -33.455313 0.4223 BFGS: 26 16:05:52 -33.530016 0.4471 BFGS: 27 16:05:52 -33.600906 0.4552 BFGS: 28 16:05:52 -33.669193 0.4214 BFGS: 29 16:05:52 -33.716103 0.3283 BFGS: 30 16:05:52 -33.763141 0.1805 BFGS: 31 16:05:52 -33.787013 0.0965 BFGS: 32 16:05:52 -33.802636 0.1147 BFGS: 33 16:05:52 -33.848334 0.2924 BFGS: 34 16:05:52 -33.881183 0.5144 BFGS: 35 16:05:52 -33.936277 0.2922 BFGS: 36 16:05:52 -34.044164 0.3836 BFGS: 37 16:05:52 -34.260485 0.4183 BFGS: 38 16:05:52 -34.479327 0.3746 BFGS: 39 16:05:52 -34.680108 0.3284 BFGS: 40 16:05:52 -34.796821 0.2502 BFGS: 41 16:05:52 -34.817952 0.2689 BFGS: 42 16:05:52 -34.820168 0.2544 BFGS: 43 16:05:53 -34.827164 0.2730 BFGS: 44 16:05:53 -34.839886 0.2664 BFGS: 45 16:05:53 -34.858416 0.2674 BFGS: 46 16:05:53 -34.876767 0.2636 BFGS: 47 16:05:53 -34.895433 0.2589 BFGS: 48 16:05:53 -34.914237 0.2529 BFGS: 49 16:05:53 -34.933036 0.2460 BFGS: 50 16:05:53 -34.951678 0.2385 BFGS: 51 16:05:53 -34.970032 0.2305 BFGS: 52 16:05:53 -34.987979 0.2221 BFGS: 53 16:05:53 -35.005420 0.2133 BFGS: 54 16:05:53 -35.022270 0.2041 BFGS: 55 16:05:53 -35.038461 0.1948 BFGS: 56 16:05:53 -35.053938 0.1851 BFGS: 57 16:05:53 -35.068654 0.1753 BFGS: 58 16:05:53 -35.082572 0.1652 BFGS: 59 16:05:53 -35.095662 0.1549 BFGS: 60 16:05:53 -35.107897 0.1444 BFGS: 61 16:05:53 -35.119257 0.1337 BFGS: 62 16:05:53 -35.129722 0.1228 BFGS: 63 16:05:53 -35.139275 0.1117 BFGS: 64 16:05:53 -35.147899 0.1005 BFGS: 65 16:05:53 -35.155582 0.0890 BFGS: 66 16:05:53 -35.162309 0.0774 BFGS: 67 16:05:53 -35.168066 0.0655 BFGS: 68 16:05:53 -35.172843 0.0535 BFGS: 69 16:05:53 -35.176625 0.0412 BFGS: 70 16:05:53 -35.179401 0.0287 BFGS: 71 16:05:53 -35.181157 0.0160 BFGS: 72 16:05:53 -35.181879 0.0028 BFGS: 73 16:05:53 -35.181899 0.0007 BFGS: 74 16:05:53 -35.181899 0.0005 BFGS: 75 16:05:53 -35.181899 0.0002 BFGS: 76 16:05:53 -35.181899 0.0001 BFGS: 77 16:05:53 -35.181899 0.0000 BFGS: 78 16:05:53 -35.181899 0.0000 BFGS: 79 16:05:53 -35.181899 0.0000 Minimization converged after 79 steps. Maximum force component: 2.493886312496792e-09 eV/Angstrom Maximum stress component: 1.4302615081528538e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.06037614 0.58220104 0.76211582] [0.41779896 0.4781751 0.76211582] [0.5218249 0.93962386 0.76211582] [0.7270428 0.91553437 0.09544915] [0.08446563 0.81150843 0.09544915] [0.18849157 0.2729572 0.09544915] [0.39370947 0.2488677 0.42878248] [0.7511323 0.14484177 0.42878248] [0.85515823 0.60629053 0.42878248] [0.93962386 0.41779896 0.23788418] [0.58220104 0.5218249 0.23788418] [0.4781751 0.06037614 0.23788418] [0.60629053 0.7511323 0.57121752] [0.2488677 0.85515823 0.57121752] [0.14484177 0.39370947 0.57121752] [0.2729572 0.08446563 0.90455085] [0.91553437 0.18849157 0.90455085] [0.81150843 0.7270428 0.90455085]] cellpar = Cell([[12.445868596403939, -4.007137238875997e-13, -3.206603684170677e-17], [-6.222934298201619, 10.778438376648987, -7.155688283925485e-16], [-1.2317082176154577e-17, 2.98220378866147e-15, 5.257206051003309]]) forces = [[-1.66833470e-10 -1.87411289e-09 2.49388631e-09] [ 1.70644611e-09 7.92574424e-10 2.49388631e-09] [-1.53961264e-09 1.08153847e-09 2.49388631e-09] [-1.66833470e-10 -1.87411289e-09 2.49388631e-09] [ 1.70644611e-09 7.92574424e-10 2.49388631e-09] [-1.53961264e-09 1.08153847e-09 2.49388631e-09] [-1.66833470e-10 -1.87411289e-09 2.49388631e-09] [ 1.70644611e-09 7.92574424e-10 2.49388631e-09] [-1.53961264e-09 1.08153847e-09 2.49388631e-09] [ 1.66833470e-10 1.87411289e-09 -2.49388631e-09] [-1.70644611e-09 -7.92574424e-10 -2.49388631e-09] [ 1.53961264e-09 -1.08153847e-09 -2.49388631e-09] [ 1.66833470e-10 1.87411289e-09 -2.49388631e-09] [-1.70644611e-09 -7.92574424e-10 -2.49388631e-09] [ 1.53961264e-09 -1.08153847e-09 -2.49388631e-09] [ 1.66833470e-10 1.87411289e-09 -2.49388631e-09] [-1.70644611e-09 -7.92574424e-10 -2.49388631e-09] [ 1.53961264e-09 -1.08153847e-09 -2.49388631e-09]] stress = [-1.43026151e-10 -1.43026151e-10 -9.52012468e-11 6.11182603e-26 -5.27522839e-27 -5.85722139e-26] energy per atom = -1.954549961505375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0