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 11:30:18 -129.268571 0.242932 BFGS: 1 11:30:18 -129.272595 0.231193 BFGS: 2 11:30:18 -129.280225 0.214922 BFGS: 3 11:30:18 -129.285296 0.218480 BFGS: 4 11:30:19 -129.303261 0.237249 BFGS: 5 11:30:19 -129.319817 0.267750 BFGS: 6 11:30:19 -129.335459 0.242347 BFGS: 7 11:30:19 -129.348429 0.173451 BFGS: 8 11:30:19 -129.356258 0.071805 BFGS: 9 11:30:19 -129.357658 0.053269 BFGS: 10 11:30:19 -129.358437 0.035178 BFGS: 11 11:30:19 -129.358991 0.033863 BFGS: 12 11:30:19 -129.359316 0.025307 BFGS: 13 11:30:19 -129.359539 0.018335 BFGS: 14 11:30:19 -129.359649 0.017742 BFGS: 15 11:30:19 -129.359699 0.011884 BFGS: 16 11:30:19 -129.359730 0.009645 BFGS: 17 11:30:19 -129.359757 0.010535 BFGS: 18 11:30:19 -129.359779 0.010134 BFGS: 19 11:30:19 -129.359794 0.008983 BFGS: 20 11:30:19 -129.359801 0.008100 BFGS: 21 11:30:19 -129.359806 0.007794 BFGS: 22 11:30:19 -129.359811 0.007812 BFGS: 23 11:30:19 -129.359821 0.008056 BFGS: 24 11:30:19 -129.359843 0.009778 BFGS: 25 11:30:19 -129.359887 0.016091 BFGS: 26 11:30:20 -129.359965 0.021444 BFGS: 27 11:30:20 -129.360057 0.020172 BFGS: 28 11:30:20 -129.360114 0.011094 BFGS: 29 11:30:20 -129.360129 0.004062 BFGS: 30 11:30:20 -129.360132 0.002173 BFGS: 31 11:30:20 -129.360135 0.002853 BFGS: 32 11:30:20 -129.360140 0.004515 BFGS: 33 11:30:20 -129.360148 0.005899 BFGS: 34 11:30:20 -129.360159 0.005948 BFGS: 35 11:30:20 -129.360167 0.004092 BFGS: 36 11:30:20 -129.360170 0.002033 BFGS: 37 11:30:20 -129.360171 0.001871 BFGS: 38 11:30:20 -129.360172 0.001517 BFGS: 39 11:30:20 -129.360173 0.000957 BFGS: 40 11:30:21 -129.360173 0.000651 BFGS: 41 11:30:21 -129.360173 0.000427 BFGS: 42 11:30:21 -129.360173 0.000269 BFGS: 43 11:30:21 -129.360173 0.000273 BFGS: 44 11:30:21 -129.360173 0.000244 BFGS: 45 11:30:21 -129.360173 0.000149 BFGS: 46 11:30:22 -129.360173 0.000097 BFGS: 47 11:30:22 -129.360173 0.000047 BFGS: 48 11:30:22 -129.360173 0.000017 BFGS: 49 11:30:22 -129.360173 0.000003 BFGS: 50 11:30:22 -129.360173 0.000001 BFGS: 51 11:30:22 -129.360173 0.000000 BFGS: 52 11:30:22 -129.360173 0.000000 BFGS: 53 11:30:22 -129.360173 0.000000 BFGS: 54 11:30:22 -129.360173 0.000000 BFGS: 55 11:30:23 -129.360173 0.000000 BFGS: 56 11:30:23 -129.360173 0.000000 BFGS: 57 11:30:23 -129.360173 0.000000 BFGS: 58 11:30:23 -129.360173 0.000000 BFGS: 59 11:30:23 -129.360173 0.000000 BFGS: 60 11:30:23 -129.360173 0.000000 BFGS: 61 11:30:23 -129.360173 0.000000 BFGS: 62 11:30:23 -129.360173 0.000000 BFGS: 63 11:30:24 -129.360173 0.000000 BFGS: 64 11:30:24 -129.360173 0.000000 BFGS: 65 11:30:24 -129.360173 0.000000 BFGS: 66 11:30:24 -129.360173 0.000000 BFGS: 67 11:30:25 -129.360173 0.000000 BFGS: 68 11:30:25 -129.360173 0.000000 BFGS: 69 11:30:25 -129.360173 0.000000 BFGS: 70 11:30:25 -129.360173 0.000000 BFGS: 71 11:30:26 -129.360173 0.000000 BFGS: 72 11:30:26 -129.360173 0.000000 BFGS: 73 11:30:26 -129.360173 0.000000 BFGS: 74 11:30:26 -129.360173 0.000000 BFGS: 75 11:30:26 -129.360173 0.000000 BFGS: 76 11:30:26 -129.360173 0.000000 BFGS: 77 11:30:26 -129.360173 0.000000 BFGS: 78 11:30:27 -129.360173 0.000000 BFGS: 79 11:30:27 -129.360173 0.000000 BFGS: 80 11:30:27 -129.360173 0.000000 BFGS: 81 11:30:27 -129.360173 0.000000 BFGS: 82 11:30:27 -129.360173 0.000000 BFGS: 83 11:30:27 -129.360173 0.000000 BFGS: 84 11:30:28 -129.360173 0.000000 BFGS: 85 11:30:28 -129.360173 0.000000 BFGS: 86 11:30:28 -129.360173 0.000000 BFGS: 87 11:30:28 -129.360173 0.000000 BFGS: 88 11:30:28 -129.360173 0.000000 BFGS: 89 11:30:28 -129.360173 0.000000 BFGS: 90 11:30:28 -129.360173 0.000000 BFGS: 91 11:30:29 -129.360173 0.000000 BFGS: 92 11:30:29 -129.360173 0.000000 BFGS: 93 11:30:29 -129.360173 0.000000 BFGS: 94 11:30:29 -129.360173 0.000000 BFGS: 95 11:30:29 -129.360173 0.000000 BFGS: 96 11:30:29 -129.360173 0.000000 BFGS: 97 11:30:29 -129.360173 0.000000 BFGS: 98 11:30:30 -129.360173 0.000000 BFGS: 99 11:30:30 -129.360173 0.000000 BFGS: 100 11:30:30 -129.360173 0.000000 BFGS: 101 11:30:30 -129.360173 0.000000 BFGS: 102 11:30:30 -129.360173 0.000000 BFGS: 103 11:30:30 -129.360173 0.000000 BFGS: 104 11:30:30 -129.360173 0.000000 BFGS: 105 11:30:30 -129.360173 0.000000 BFGS: 106 11:30:31 -129.360173 0.000000 BFGS: 107 11:30:31 -129.360173 0.000000 BFGS: 108 11:30:31 -129.360173 0.000000 BFGS: 109 11:30:31 -129.360173 0.000000 BFGS: 110 11:30:31 -129.360173 0.000000 BFGS: 111 11:30:31 -129.360173 0.000000 BFGS: 112 11:30:31 -129.360173 0.000000 BFGS: 113 11:30:32 -129.360173 0.000000 BFGS: 114 11:30:32 -129.360173 0.000000 BFGS: 115 11:30:32 -129.360173 0.000000 BFGS: 116 11:30:33 -129.360173 0.000000 BFGS: 117 11:30:33 -129.360173 0.000000 BFGS: 118 11:30:33 -129.360173 0.000000 BFGS: 119 11:30:33 -129.360173 0.000000 BFGS: 120 11:30:33 -129.360173 0.000000 BFGS: 121 11:30:33 -129.360173 0.000000 BFGS: 122 11:30:33 -129.360173 0.000000 BFGS: 123 11:30:34 -129.360173 0.000000 BFGS: 124 11:30:34 -129.360173 0.000000 BFGS: 125 11:30:34 -129.360173 0.000000 BFGS: 126 11:30:34 -129.360173 0.000000 BFGS: 127 11:30:35 -129.360173 0.000000 BFGS: 128 11:30:35 -129.360173 0.000000 BFGS: 129 11:30:35 -129.360173 0.000000 BFGS: 130 11:30:35 -129.360173 0.000000 BFGS: 131 11:30:35 -129.360173 0.000000 BFGS: 132 11:30:35 -129.360173 0.000000 BFGS: 133 11:30:35 -129.360173 0.000000 BFGS: 134 11:30:35 -129.360173 0.000000 BFGS: 135 11:30:35 -129.360173 0.000000 BFGS: 136 11:30:36 -129.360173 0.000000 BFGS: 137 11:30:36 -129.360173 0.000000 BFGS: 138 11:30:36 -129.360173 0.000000 BFGS: 139 11:30:36 -129.360173 0.000000 BFGS: 140 11:30:36 -129.360173 0.000000 BFGS: 141 11:30:36 -129.360173 0.000000 BFGS: 142 11:30:36 -129.360173 0.000000 BFGS: 143 11:30:37 -129.360173 0.000000 BFGS: 144 11:30:37 -129.360173 0.000000 BFGS: 145 11:30:37 -129.360173 0.000000 BFGS: 146 11:30:37 -129.360173 0.000000 BFGS: 147 11:30:37 -129.360173 0.000000 BFGS: 148 11:30:38 -129.360173 0.000000 BFGS: 149 11:30:38 -129.360173 0.000000 BFGS: 150 11:30:38 -129.360173 0.000000 BFGS: 151 11:30:38 -129.360173 0.000000 BFGS: 152 11:30:38 -129.360173 0.000000 BFGS: 153 11:30:39 -129.360173 0.000000 BFGS: 154 11:30:39 -129.360173 0.000000 BFGS: 155 11:30:39 -129.360173 0.000000 BFGS: 156 11:30:39 -129.360173 0.000000 BFGS: 157 11:30:39 -129.360173 0.000000 BFGS: 158 11:30:39 -129.360173 0.000000 BFGS: 159 11:30:39 -129.360173 0.000000 BFGS: 160 11:30:40 -129.360173 0.000000 BFGS: 161 11:30:40 -129.360173 0.000000 BFGS: 162 11:30:40 -129.360173 0.000000 BFGS: 163 11:30:41 -129.360173 0.000000 BFGS: 164 11:30:41 -129.360173 0.000000 BFGS: 165 11:30:42 -129.360173 0.000000 BFGS: 166 11:30:42 -129.360173 0.000000 BFGS: 167 11:30:42 -129.360173 0.000000 BFGS: 168 11:30:43 -129.360173 0.000000 BFGS: 169 11:30:43 -129.360173 0.000000 BFGS: 170 11:30:43 -129.360173 0.000000 BFGS: 171 11:30:43 -129.360173 0.000000 BFGS: 172 11:30:44 -129.360173 0.000000 BFGS: 173 11:30:44 -129.360173 0.000000 BFGS: 174 11:30:44 -129.360173 0.000000 BFGS: 175 11:30:44 -129.360173 0.000000 BFGS: 176 11:30:44 -129.360173 0.000000 BFGS: 177 11:30:45 -129.360173 0.000000 BFGS: 178 11:30:45 -129.360173 0.000000 BFGS: 179 11:30:45 -129.360173 0.000000 BFGS: 180 11:30:45 -129.360173 0.000000 BFGS: 181 11:30:45 -129.360173 0.000000 BFGS: 182 11:30:45 -129.360173 0.000000 BFGS: 183 11:30:46 -129.360173 0.000000 BFGS: 184 11:30:46 -129.360173 0.000000 BFGS: 185 11:30:46 -129.360173 0.000000 BFGS: 186 11:30:46 -129.360173 0.000000 BFGS: 187 11:30:47 -129.360173 0.000000 BFGS: 188 11:30:47 -129.360173 0.000000 BFGS: 189 11:30:47 -129.360173 0.000000 BFGS: 190 11:30:47 -129.360173 0.000000 BFGS: 191 11:30:48 -129.360173 0.000000 BFGS: 192 11:30:48 -129.360173 0.000000 BFGS: 193 11:30:48 -129.360173 0.000000 BFGS: 194 11:30:48 -129.360173 0.000000 BFGS: 195 11:30:49 -129.360173 0.000000 BFGS: 196 11:30:49 -129.360173 0.000000 BFGS: 197 11:30:49 -129.360173 0.000000 BFGS: 198 11:30:49 -129.360173 0.000000 BFGS: 199 11:30:50 -129.360173 0.000000 BFGS: 200 11:30:50 -129.360173 0.000000 BFGS: 201 11:30:50 -129.360173 0.000000 BFGS: 202 11:30:50 -129.360173 0.000000 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