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 16:12:50 25.395118 16.164512 BFGS: 1 16:12:50 11.537023 13.022619 BFGS: 2 16:12:51 0.476141 10.544836 BFGS: 3 16:12:51 -8.357193 8.529106 BFGS: 4 16:12:51 -15.413711 6.823234 BFGS: 5 16:12:51 -20.998735 5.328800 BFGS: 6 16:12:52 -25.310233 3.984529 BFGS: 7 16:12:52 -28.481749 2.757161 BFGS: 8 16:12:53 -30.601827 1.829436 BFGS: 9 16:12:53 -31.638012 1.483700 BFGS: 10 16:12:53 -32.087068 1.237494 BFGS: 11 16:12:53 -32.293826 1.044877 BFGS: 12 16:12:54 -32.438645 0.875892 BFGS: 13 16:12:54 -32.569024 0.716976 BFGS: 14 16:12:54 -32.685220 0.567318 BFGS: 15 16:12:54 -32.780248 0.432161 BFGS: 16 16:12:54 -32.852536 0.315629 BFGS: 17 16:12:54 -32.903615 0.274481 BFGS: 18 16:12:54 -32.941813 0.312388 BFGS: 19 16:12:54 -33.003081 0.379138 BFGS: 20 16:12:54 -33.069637 0.430393 BFGS: 21 16:12:54 -33.141994 0.460046 BFGS: 22 16:12:54 -33.218748 0.470963 BFGS: 23 16:12:54 -33.297938 0.466504 BFGS: 24 16:12:54 -33.377449 0.449518 BFGS: 25 16:12:54 -33.455313 0.422333 BFGS: 26 16:12:54 -33.530016 0.447115 BFGS: 27 16:12:54 -33.600906 0.455224 BFGS: 28 16:12:54 -33.669193 0.421420 BFGS: 29 16:12:54 -33.716103 0.328281 BFGS: 30 16:12:54 -33.763141 0.180499 BFGS: 31 16:12:54 -33.787013 0.096543 BFGS: 32 16:12:54 -33.802636 0.114653 BFGS: 33 16:12:54 -33.848334 0.292415 BFGS: 34 16:12:54 -33.881183 0.514417 BFGS: 35 16:12:54 -33.936277 0.292160 BFGS: 36 16:12:55 -34.044164 0.383551 BFGS: 37 16:12:55 -34.260485 0.418291 BFGS: 38 16:12:55 -34.479327 0.374582 BFGS: 39 16:12:55 -34.680108 0.328417 BFGS: 40 16:12:55 -34.796821 0.250160 BFGS: 41 16:12:55 -34.817952 0.268854 BFGS: 42 16:12:55 -34.820168 0.254374 BFGS: 43 16:12:55 -34.827164 0.273011 BFGS: 44 16:12:55 -34.839886 0.266410 BFGS: 45 16:12:55 -34.858416 0.267363 BFGS: 46 16:12:55 -34.876767 0.263595 BFGS: 47 16:12:55 -34.895433 0.258856 BFGS: 48 16:12:55 -34.914237 0.252851 BFGS: 49 16:12:55 -34.933036 0.246033 BFGS: 50 16:12:55 -34.951678 0.238534 BFGS: 51 16:12:55 -34.970032 0.230515 BFGS: 52 16:12:55 -34.987979 0.222066 BFGS: 53 16:12:55 -35.005420 0.213260 BFGS: 54 16:12:55 -35.022270 0.204145 BFGS: 55 16:12:55 -35.038461 0.194756 BFGS: 56 16:12:55 -35.053938 0.185119 BFGS: 57 16:12:55 -35.068654 0.175251 BFGS: 58 16:12:55 -35.082572 0.165165 BFGS: 59 16:12:55 -35.095662 0.154873 BFGS: 60 16:12:55 -35.107897 0.144380 BFGS: 61 16:12:55 -35.119257 0.133691 BFGS: 62 16:12:55 -35.129722 0.122811 BFGS: 63 16:12:55 -35.139275 0.111741 BFGS: 64 16:12:56 -35.147899 0.100481 BFGS: 65 16:12:56 -35.155582 0.089031 BFGS: 66 16:12:56 -35.162309 0.077388 BFGS: 67 16:12:56 -35.168066 0.065548 BFGS: 68 16:12:56 -35.172843 0.053504 BFGS: 69 16:12:56 -35.176625 0.041243 BFGS: 70 16:12:56 -35.179401 0.028742 BFGS: 71 16:12:57 -35.181157 0.015955 BFGS: 72 16:12:57 -35.181879 0.002763 BFGS: 73 16:12:57 -35.181899 0.000691 BFGS: 74 16:12:57 -35.181899 0.000480 BFGS: 75 16:12:57 -35.181899 0.000216 BFGS: 76 16:12:57 -35.181899 0.000124 BFGS: 77 16:12:57 -35.181899 0.000001 BFGS: 78 16:12:57 -35.181899 0.000000 BFGS: 79 16:12:57 -35.181899 0.000000 Minimization converged after 79 steps. Maximum force component: 2.493889192137762e-09 eV/Angstrom Maximum stress component: 1.4302616797462921e-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([[12.44586859640394, 1.6585984421952196e-13, -3.206603684200506e-17], [-6.222934298202116, 10.778438376648703, -7.1556882839225535e-16], [-1.231708217613473e-17, 2.982203788661482e-15, 5.257206051003309]]) forces = [[-1.66831620e-10 -1.87411421e-09 2.49388919e-09] [ 1.70644633e-09 7.92576685e-10 2.49388919e-09] [-1.53961471e-09 1.08153753e-09 2.49388919e-09] [-1.66831620e-10 -1.87411421e-09 2.49388919e-09] [ 1.70644633e-09 7.92576685e-10 2.49388919e-09] [-1.53961471e-09 1.08153753e-09 2.49388919e-09] [-1.66831620e-10 -1.87411421e-09 2.49388919e-09] [ 1.70644633e-09 7.92576685e-10 2.49388919e-09] [-1.53961471e-09 1.08153753e-09 2.49388919e-09] [ 1.66831620e-10 1.87411421e-09 -2.49388919e-09] [-1.70644633e-09 -7.92576685e-10 -2.49388919e-09] [ 1.53961471e-09 -1.08153753e-09 -2.49388919e-09] [ 1.66831620e-10 1.87411421e-09 -2.49388919e-09] [-1.70644633e-09 -7.92576685e-10 -2.49388919e-09] [ 1.53961471e-09 -1.08153753e-09 -2.49388919e-09] [ 1.66831620e-10 1.87411421e-09 -2.49388919e-09] [-1.70644633e-09 -7.92576685e-10 -2.49388919e-09] [ 1.53961471e-09 -1.08153753e-09 -2.49388919e-09]] stress = [-1.43026168e-10 -1.43026168e-10 -9.52012594e-11 6.11182697e-26 -5.27522506e-27 -6.59773132e-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