element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7932882', '17.19962', '0.96427934', '0.25004222', '0.53570366', '0.15476507', '0.44044662', '0.059544446', '0.67852791', '6.6658505e-06', '0.28573793', '0.57142047', '0.19044905', '0.47621662', '0.09523025', '0.71422976'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.96427934] [0. 0. 0.25004222] [0. 0. 0.53570366] [0. 0. 0.15476507] [0. 0. 0.44044662] [0. 0. 0.05954445] [0. 0. 0.67852791] [0. 0. 0. ] [0. 0. 0.28573793] [0. 0. 0.57142047] [0. 0. 0.19044905] [0. 0. 0.47621662] [0. 0. 0.09523025] [0. 0. 0.71422976]] spacegroup = 160 cell = [[3.7933, 0, 0], [-1.89665, 3.2850941641755, 0], [0, 0, 65.2431]] ========================================= Step Time Energy fmax BFGS: 0 16:00:31 -129.268571 0.2429 BFGS: 1 16:00:32 -129.272595 0.2312 BFGS: 2 16:00:32 -129.280225 0.2149 BFGS: 3 16:00:32 -129.285296 0.2185 BFGS: 4 16:00:32 -129.303261 0.2372 BFGS: 5 16:00:32 -129.319817 0.2678 BFGS: 6 16:00:32 -129.335459 0.2423 BFGS: 7 16:00:32 -129.348429 0.1735 BFGS: 8 16:00:32 -129.356258 0.0718 BFGS: 9 16:00:32 -129.357658 0.0533 BFGS: 10 16:00:32 -129.358437 0.0352 BFGS: 11 16:00:32 -129.358991 0.0339 BFGS: 12 16:00:32 -129.359316 0.0253 BFGS: 13 16:00:32 -129.359539 0.0183 BFGS: 14 16:00:32 -129.359649 0.0177 BFGS: 15 16:00:32 -129.359699 0.0119 BFGS: 16 16:00:32 -129.359730 0.0096 BFGS: 17 16:00:32 -129.359757 0.0105 BFGS: 18 16:00:32 -129.359779 0.0101 BFGS: 19 16:00:32 -129.359794 0.0090 BFGS: 20 16:00:32 -129.359801 0.0081 BFGS: 21 16:00:32 -129.359806 0.0078 BFGS: 22 16:00:32 -129.359811 0.0078 BFGS: 23 16:00:32 -129.359821 0.0081 BFGS: 24 16:00:33 -129.359843 0.0098 BFGS: 25 16:00:33 -129.359887 0.0161 BFGS: 26 16:00:33 -129.359965 0.0214 BFGS: 27 16:00:33 -129.360057 0.0202 BFGS: 28 16:00:33 -129.360114 0.0111 BFGS: 29 16:00:33 -129.360129 0.0041 BFGS: 30 16:00:33 -129.360132 0.0022 BFGS: 31 16:00:33 -129.360135 0.0029 BFGS: 32 16:00:33 -129.360140 0.0045 BFGS: 33 16:00:33 -129.360148 0.0059 BFGS: 34 16:00:33 -129.360159 0.0059 BFGS: 35 16:00:33 -129.360167 0.0041 BFGS: 36 16:00:33 -129.360170 0.0020 BFGS: 37 16:00:33 -129.360171 0.0019 BFGS: 38 16:00:33 -129.360172 0.0015 BFGS: 39 16:00:33 -129.360173 0.0010 BFGS: 40 16:00:33 -129.360173 0.0007 BFGS: 41 16:00:33 -129.360173 0.0004 BFGS: 42 16:00:33 -129.360173 0.0003 BFGS: 43 16:00:33 -129.360173 0.0003 BFGS: 44 16:00:33 -129.360173 0.0002 BFGS: 45 16:00:33 -129.360173 0.0001 BFGS: 46 16:00:33 -129.360173 0.0001 BFGS: 47 16:00:33 -129.360173 0.0000 BFGS: 48 16:00:33 -129.360173 0.0000 BFGS: 49 16:00:33 -129.360173 0.0000 BFGS: 50 16:00:33 -129.360173 0.0000 BFGS: 51 16:00:34 -129.360173 0.0000 BFGS: 52 16:00:34 -129.360173 0.0000 BFGS: 53 16:00:34 -129.360173 0.0000 BFGS: 54 16:00:34 -129.360173 0.0000 BFGS: 55 16:00:34 -129.360173 0.0000 BFGS: 56 16:00:34 -129.360173 0.0000 BFGS: 57 16:00:34 -129.360173 0.0000 BFGS: 58 16:00:34 -129.360173 0.0000 BFGS: 59 16:00:34 -129.360173 0.0000 BFGS: 60 16:00:34 -129.360173 0.0000 BFGS: 61 16:00:34 -129.360173 0.0000 BFGS: 62 16:00:34 -129.360173 0.0000 BFGS: 63 16:00:34 -129.360173 0.0000 BFGS: 64 16:00:34 -129.360173 0.0000 BFGS: 65 16:00:34 -129.360173 0.0000 BFGS: 66 16:00:34 -129.360173 0.0000 BFGS: 67 16:00:34 -129.360173 0.0000 BFGS: 68 16:00:34 -129.360173 0.0000 BFGS: 69 16:00:34 -129.360173 0.0000 BFGS: 70 16:00:34 -129.360173 0.0000 BFGS: 71 16:00:34 -129.360173 0.0000 BFGS: 72 16:00:34 -129.360173 0.0000 BFGS: 73 16:00:35 -129.360173 0.0000 BFGS: 74 16:00:35 -129.360173 0.0000 BFGS: 75 16:00:35 -129.360173 0.0000 BFGS: 76 16:00:35 -129.360173 0.0000 BFGS: 77 16:00:35 -129.360173 0.0000 BFGS: 78 16:00:35 -129.360173 0.0000 BFGS: 79 16:00:35 -129.360173 0.0000 BFGS: 80 16:00:35 -129.360173 0.0000 BFGS: 81 16:00:35 -129.360173 0.0000 BFGS: 82 16:00:35 -129.360173 0.0000 BFGS: 83 16:00:35 -129.360173 0.0000 BFGS: 84 16:00:35 -129.360173 0.0000 BFGS: 85 16:00:35 -129.360173 0.0000 BFGS: 86 16:00:35 -129.360173 0.0000 BFGS: 87 16:00:35 -129.360173 0.0000 BFGS: 88 16:00:35 -129.360173 0.0000 BFGS: 89 16:00:35 -129.360173 0.0000 BFGS: 90 16:00:35 -129.360173 0.0000 BFGS: 91 16:00:35 -129.360173 0.0000 BFGS: 92 16:00:35 -129.360173 0.0000 BFGS: 93 16:00:35 -129.360173 0.0000 BFGS: 94 16:00:36 -129.360173 0.0000 BFGS: 95 16:00:36 -129.360173 0.0000 BFGS: 96 16:00:36 -129.360173 0.0000 BFGS: 97 16:00:36 -129.360173 0.0000 BFGS: 98 16:00:36 -129.360173 0.0000 BFGS: 99 16:00:36 -129.360173 0.0000 BFGS: 100 16:00:36 -129.360173 0.0000 BFGS: 101 16:00:36 -129.360173 0.0000 BFGS: 102 16:00:36 -129.360173 0.0000 BFGS: 103 16:00:36 -129.360173 0.0000 BFGS: 104 16:00:36 -129.360173 0.0000 BFGS: 105 16:00:36 -129.360173 0.0000 BFGS: 106 16:00:36 -129.360173 0.0000 BFGS: 107 16:00:36 -129.360173 0.0000 BFGS: 108 16:00:36 -129.360173 0.0000 BFGS: 109 16:00:36 -129.360173 0.0000 BFGS: 110 16:00:36 -129.360173 0.0000 BFGS: 111 16:00:36 -129.360173 0.0000 BFGS: 112 16:00:36 -129.360173 0.0000 BFGS: 113 16:00:36 -129.360173 0.0000 BFGS: 114 16:00:36 -129.360173 0.0000 BFGS: 115 16:00:36 -129.360173 0.0000 BFGS: 116 16:00:37 -129.360173 0.0000 BFGS: 117 16:00:37 -129.360173 0.0000 BFGS: 118 16:00:37 -129.360173 0.0000 BFGS: 119 16:00:37 -129.360173 0.0000 BFGS: 120 16:00:37 -129.360173 0.0000 BFGS: 121 16:00:37 -129.360173 0.0000 BFGS: 122 16:00:37 -129.360173 0.0000 BFGS: 123 16:00:37 -129.360173 0.0000 BFGS: 124 16:00:37 -129.360173 0.0000 BFGS: 125 16:00:37 -129.360173 0.0000 BFGS: 126 16:00:37 -129.360173 0.0000 BFGS: 127 16:00:37 -129.360173 0.0000 BFGS: 128 16:00:37 -129.360173 0.0000 BFGS: 129 16:00:37 -129.360173 0.0000 BFGS: 130 16:00:37 -129.360173 0.0000 BFGS: 131 16:00:37 -129.360173 0.0000 BFGS: 132 16:00:37 -129.360173 0.0000 BFGS: 133 16:00:37 -129.360173 0.0000 BFGS: 134 16:00:37 -129.360173 0.0000 BFGS: 135 16:00:37 -129.360173 0.0000 BFGS: 136 16:00:37 -129.360173 0.0000 BFGS: 137 16:00:37 -129.360173 0.0000 BFGS: 138 16:00:37 -129.360173 0.0000 BFGS: 139 16:00:37 -129.360173 0.0000 BFGS: 140 16:00:37 -129.360173 0.0000 BFGS: 141 16:00:37 -129.360173 0.0000 BFGS: 142 16:00:37 -129.360173 0.0000 BFGS: 143 16:00:37 -129.360173 0.0000 BFGS: 144 16:00:37 -129.360173 0.0000 BFGS: 145 16:00:37 -129.360173 0.0000 BFGS: 146 16:00:37 -129.360173 0.0000 BFGS: 147 16:00:37 -129.360173 0.0000 BFGS: 148 16:00:37 -129.360173 0.0000 BFGS: 149 16:00:38 -129.360173 0.0000 BFGS: 150 16:00:38 -129.360173 0.0000 BFGS: 151 16:00:38 -129.360173 0.0000 BFGS: 152 16:00:38 -129.360173 0.0000 BFGS: 153 16:00:38 -129.360173 0.0000 BFGS: 154 16:00:38 -129.360173 0.0000 BFGS: 155 16:00:38 -129.360173 0.0000 BFGS: 156 16:00:38 -129.360173 0.0000 BFGS: 157 16:00:38 -129.360173 0.0000 BFGS: 158 16:00:38 -129.360173 0.0000 BFGS: 159 16:00:38 -129.360173 0.0000 BFGS: 160 16:00:38 -129.360173 0.0000 BFGS: 161 16:00:38 -129.360173 0.0000 BFGS: 162 16:00:38 -129.360173 0.0000 BFGS: 163 16:00:38 -129.360173 0.0000 BFGS: 164 16:00:38 -129.360173 0.0000 BFGS: 165 16:00:38 -129.360173 0.0000 BFGS: 166 16:00:38 -129.360173 0.0000 BFGS: 167 16:00:38 -129.360173 0.0000 BFGS: 168 16:00:38 -129.360173 0.0000 BFGS: 169 16:00:38 -129.360173 0.0000 BFGS: 170 16:00:38 -129.360173 0.0000 BFGS: 171 16:00:38 -129.360173 0.0000 BFGS: 172 16:00:38 -129.360173 0.0000 BFGS: 173 16:00:39 -129.360173 0.0000 BFGS: 174 16:00:39 -129.360173 0.0000 BFGS: 175 16:00:39 -129.360173 0.0000 BFGS: 176 16:00:39 -129.360173 0.0000 BFGS: 177 16:00:39 -129.360173 0.0000 BFGS: 178 16:00:39 -129.360173 0.0000 BFGS: 179 16:00:39 -129.360173 0.0000 BFGS: 180 16:00:39 -129.360173 0.0000 BFGS: 181 16:00:39 -129.360173 0.0000 BFGS: 182 16:00:39 -129.360173 0.0000 BFGS: 183 16:00:39 -129.360173 0.0000 BFGS: 184 16:00:39 -129.360173 0.0000 BFGS: 185 16:00:39 -129.360173 0.0000 BFGS: 186 16:00:39 -129.360173 0.0000 BFGS: 187 16:00:39 -129.360173 0.0000 BFGS: 188 16:00:39 -129.360173 0.0000 BFGS: 189 16:00:39 -129.360173 0.0000 BFGS: 190 16:00:39 -129.360173 0.0000 BFGS: 191 16:00:39 -129.360173 0.0000 BFGS: 192 16:00:39 -129.360173 0.0000 BFGS: 193 16:00:39 -129.360173 0.0000 BFGS: 194 16:00:39 -129.360173 0.0000 BFGS: 195 16:00:39 -129.360173 0.0000 BFGS: 196 16:00:39 -129.360173 0.0000 BFGS: 197 16:00:39 -129.360173 0.0000 BFGS: 198 16:00:39 -129.360173 0.0000 BFGS: 199 16:00:40 -129.360173 0.0000 BFGS: 200 16:00:40 -129.360173 0.0000 BFGS: 201 16:00:40 -129.360173 0.0000 BFGS: 202 16:00:40 -129.360173 0.0000 Minimization converged after 202 steps. Maximum force component: 9.840615163121813e-09 eV/Angstrom Maximum stress component: 1.732988217064025e-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', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0. 0. 0.96428048] [0.66666667 0.33333333 0.29761381] [0.33333333 0.66666667 0.63094714] [1. 1. 0.24999476] [0.66666667 0.33333333 0.5833281 ] [0.33333333 0.66666667 0.91666143] [1. 1. 0.53570905] [0.66666667 0.33333333 0.86904238] [0.33333333 0.66666667 0.20237572] [1. 1. 0.15475667] [0.66666667 0.33333333 0.48809 ] [0.33333333 0.66666667 0.82142333] [1. 1. 0.44047095] [0.66666667 0.33333333 0.77380429] [0.33333333 0.66666667 0.10713762] [1. 1. 0.05951857] [0.66666667 0.33333333 0.39285191] [0.33333333 0.66666667 0.72618524] [1. 1. 0.67856619] [0.66666667 0.33333333 0.01189952] [0.33333333 0.66666667 0.34523286] [1. 1. 0.99999476] [0.66666667 0.33333333 0.3333281 ] [0.33333333 0.66666667 0.66666143] [1. 1. 0.28570905] [0.66666667 0.33333333 0.61904238] [0.33333333 0.66666667 0.95237572] [1. 1. 0.57142333] [0.66666667 0.33333333 0.90475667] [0.33333333 0.66666667 0.23809 ] [1. 1. 0.19047095] [0.66666667 0.33333333 0.52380429] [0.33333333 0.66666667 0.85713762] [1. 1. 0.47618524] [0.66666667 0.33333333 0.80951857] [0.33333333 0.66666667 0.14285191] [1. 1. 0.09523286] [0.66666667 0.33333333 0.42856619] [0.33333333 0.66666667 0.76189952] [0. 1. 0.71428048] [0.66666667 0.33333333 0.04761381] [0.33333333 0.66666667 0.38094714]] cellpar = Cell([[3.8226184425729444, 1.5102855856285038e-20, -1.5576734695940955e-17], [-1.9113092212864722, 3.310484680243051, 1.5971149170508777e-17], [-4.927444507666869e-16, -7.318970359983127e-16, 65.5442526553884]]) forces = [[-6.42063124e-26 -9.53687245e-26 8.54064365e-09] [-6.42063124e-26 -9.53687245e-26 8.54064365e-09] [-6.42063124e-26 -9.53687245e-26 8.54064365e-09] [-5.41847155e-26 -8.04810084e-26 7.20749417e-09] [-5.41853856e-26 -8.04810084e-26 7.20749417e-09] [-5.41847155e-26 -8.04810084e-26 7.20749417e-09] [ 1.04969178e-26 1.55884256e-26 -1.39610865e-09] [ 1.04975879e-26 1.55884256e-26 -1.39610865e-09] [ 1.04975879e-26 1.55884256e-26 -1.39610865e-09] [ 7.39778161e-26 1.09884800e-25 -9.84061516e-09] [ 7.39788213e-26 1.09884800e-25 -9.84061516e-09] [ 7.39778161e-26 1.09884800e-25 -9.84061516e-09] [ 3.84199327e-26 5.70643205e-26 -5.11043785e-09] [ 3.84209379e-26 5.70643205e-26 -5.11043785e-09] [ 3.84209379e-26 5.70643205e-26 -5.11043785e-09] [-1.96876438e-26 -2.92461557e-26 2.61900411e-09] [-1.96869736e-26 -2.92461557e-26 2.61900411e-09] [-1.96869736e-26 -2.92461557e-26 2.61900411e-09] [-3.74603014e-26 -5.56368607e-26 4.98265519e-09] [-3.74592963e-26 -5.56374410e-26 4.98265519e-09] [-3.74609716e-26 -5.56362803e-26 4.98265519e-09] [-5.81382954e-26 -8.63561046e-26 7.73352816e-09] [-5.81372902e-26 -8.63561046e-26 7.73352816e-09] [-5.81372902e-26 -8.63561046e-26 7.73352816e-09] [-8.70915720e-27 -1.29387838e-26 1.15861494e-09] [-8.70949226e-27 -1.29387838e-26 1.15861494e-09] [-8.70949226e-27 -1.29387838e-26 1.15861494e-09] [ 2.79261087e-26 4.14826463e-26 -3.71482987e-09] [ 2.79264437e-26 4.14826463e-26 -3.71482987e-09] [ 2.79264437e-26 4.14826463e-26 -3.71482987e-09] [ 2.97708875e-26 4.42201313e-26 -3.96008635e-09] [ 2.97708875e-26 4.42201313e-26 -3.96008635e-09] [ 2.97708875e-26 4.42201313e-26 -3.96008635e-09] [ 5.14315679e-26 7.63964356e-26 -6.84149676e-09] [ 5.14319030e-26 7.63964356e-26 -6.84149676e-09] [ 5.14319030e-26 7.63964356e-26 -6.84149676e-09] [ 3.39507904e-26 5.04287421e-26 -4.51609182e-09] [ 3.39507904e-26 5.04287421e-26 -4.51609182e-09] [ 3.39507904e-26 5.04287421e-26 -4.51609182e-09] [-2.35886000e-26 -3.50372822e-26 3.13772616e-09] [-2.35882649e-26 -3.50372822e-26 3.13772616e-09] [-2.35886000e-26 -3.50372822e-26 3.13772616e-09]] stress = [-5.35057358e-12 -5.35057358e-12 1.73298822e-11 1.46364073e-26 -2.54982862e-26 -1.88841955e-29] energy per atom = -3.0800041305458943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0