element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7984', '14.708035', '0.20833241', '0.37497923', '0.48608846', '0.59719836', '0.70830978', '0.81941875', '0.93053298', '0.041666937', '1.3961313e-06', '0.88889084', '0.77776967', '0.66666141', '0.55555074', '0.44443969', '0.33332478', '0.16666759', '0.98613643', '0.54169785', '0.31944433', '0.15277869', '0.76391846', '0.94444484', '0.72221796', '0.49999694', '0.27777827', '0.1111155', '0.097226309', '0.26388994', '0.43060087', '0.65280869', '0.87502859', '0.055560244', '0.22221991', '0.38889532', '0.61110943', '0.8333284'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.20833241] [0. 0. 0.37497923] [0. 0. 0.48608846] [0. 0. 0.59719836] [0. 0. 0.70830978] [0. 0. 0.81941875] [0. 0. 0.93053298] [0. 0. 0.04166694] [0.33333333 0.66666667 0.98613643] [0.33333333 0.66666667 0.54169785] [0.33333333 0.66666667 0.31944433] [0.33333333 0.66666667 0.15277869] [0.33333333 0.66666667 0.76391846] [0.66666667 0.33333333 0.09722631] [0.66666667 0.33333333 0.26388994] [0.66666667 0.33333333 0.43060087] [0.66666667 0.33333333 0.65280869] [0.66666667 0.33333333 0.87502859] [0. 0. 0. ] [0. 0. 0.88889084] [0. 0. 0.77776967] [0. 0. 0.66666141] [0. 0. 0.55555074] [0. 0. 0.44443969] [0. 0. 0.33332478] [0. 0. 0.16666759] [0.33333333 0.66666667 0.94444484] [0.33333333 0.66666667 0.72221796] [0.33333333 0.66666667 0.49999694] [0.33333333 0.66666667 0.27777827] [0.33333333 0.66666667 0.1111155 ] [0.66666667 0.33333333 0.05556024] [0.66666667 0.33333333 0.22221991] [0.66666667 0.33333333 0.38889532] [0.66666667 0.33333333 0.61110943] [0.66666667 0.33333333 0.8333284 ]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.867]] ========================================= Step Time Energy fmax BFGS: 0 12:06:17 -110.817133 0.204726 BFGS: 1 12:06:17 -110.819027 0.198833 BFGS: 2 12:06:17 -110.836825 0.200418 BFGS: 3 12:06:17 -110.846310 0.228732 BFGS: 4 12:06:17 -110.860979 0.232839 BFGS: 5 12:06:17 -110.872408 0.173760 BFGS: 6 12:06:17 -110.877219 0.081986 BFGS: 7 12:06:17 -110.878337 0.076256 BFGS: 8 12:06:17 -110.879519 0.052309 BFGS: 9 12:06:17 -110.879902 0.040836 BFGS: 10 12:06:17 -110.880061 0.019521 BFGS: 11 12:06:17 -110.880104 0.010856 BFGS: 12 12:06:17 -110.880120 0.005978 BFGS: 13 12:06:17 -110.880125 0.004375 BFGS: 14 12:06:17 -110.880126 0.002478 BFGS: 15 12:06:17 -110.880127 0.002288 BFGS: 16 12:06:17 -110.880128 0.002209 BFGS: 17 12:06:17 -110.880129 0.002052 BFGS: 18 12:06:17 -110.880129 0.001934 BFGS: 19 12:06:17 -110.880130 0.001894 BFGS: 20 12:06:17 -110.880130 0.001887 BFGS: 21 12:06:17 -110.880131 0.001890 BFGS: 22 12:06:17 -110.880132 0.002477 BFGS: 23 12:06:17 -110.880133 0.002236 BFGS: 24 12:06:17 -110.880135 0.002593 BFGS: 25 12:06:17 -110.880136 0.003160 BFGS: 26 12:06:17 -110.880137 0.003075 BFGS: 27 12:06:17 -110.880139 0.002969 BFGS: 28 12:06:17 -110.880141 0.003131 BFGS: 29 12:06:17 -110.880143 0.003068 BFGS: 30 12:06:17 -110.880145 0.002486 BFGS: 31 12:06:17 -110.880146 0.002122 BFGS: 32 12:06:17 -110.880147 0.001648 BFGS: 33 12:06:17 -110.880147 0.001875 BFGS: 34 12:06:17 -110.880148 0.001710 BFGS: 35 12:06:17 -110.880148 0.001523 BFGS: 36 12:06:17 -110.880148 0.001045 BFGS: 37 12:06:17 -110.880148 0.000722 BFGS: 38 12:06:17 -110.880148 0.000716 BFGS: 39 12:06:17 -110.880148 0.000562 BFGS: 40 12:06:17 -110.880149 0.000666 BFGS: 41 12:06:17 -110.880149 0.000447 BFGS: 42 12:06:17 -110.880149 0.000426 BFGS: 43 12:06:18 -110.880149 0.000309 BFGS: 44 12:06:18 -110.880149 0.000222 BFGS: 45 12:06:18 -110.880149 0.000243 BFGS: 46 12:06:18 -110.880149 0.000210 BFGS: 47 12:06:18 -110.880149 0.000184 BFGS: 48 12:06:18 -110.880149 0.000141 BFGS: 49 12:06:18 -110.880149 0.000132 BFGS: 50 12:06:18 -110.880149 0.000133 BFGS: 51 12:06:18 -110.880149 0.000118 BFGS: 52 12:06:18 -110.880149 0.000100 BFGS: 53 12:06:18 -110.880149 0.000070 BFGS: 54 12:06:18 -110.880149 0.000036 BFGS: 55 12:06:18 -110.880149 0.000028 BFGS: 56 12:06:18 -110.880149 0.000030 BFGS: 57 12:06:18 -110.880149 0.000032 BFGS: 58 12:06:18 -110.880149 0.000035 BFGS: 59 12:06:18 -110.880149 0.000051 BFGS: 60 12:06:18 -110.880149 0.000051 BFGS: 61 12:06:18 -110.880149 0.000028 BFGS: 62 12:06:18 -110.880149 0.000010 BFGS: 63 12:06:18 -110.880149 0.000003 BFGS: 64 12:06:18 -110.880149 0.000001 BFGS: 65 12:06:18 -110.880149 0.000001 BFGS: 66 12:06:18 -110.880149 0.000001 BFGS: 67 12:06:18 -110.880149 0.000001 BFGS: 68 12:06:18 -110.880149 0.000001 BFGS: 69 12:06:18 -110.880149 0.000001 BFGS: 70 12:06:18 -110.880149 0.000001 BFGS: 71 12:06:18 -110.880149 0.000001 BFGS: 72 12:06:18 -110.880149 0.000001 BFGS: 73 12:06:18 -110.880149 0.000001 BFGS: 74 12:06:18 -110.880149 0.000001 BFGS: 75 12:06:18 -110.880149 0.000001 BFGS: 76 12:06:18 -110.880149 0.000001 BFGS: 77 12:06:18 -110.880149 0.000001 BFGS: 78 12:06:18 -110.880149 0.000001 BFGS: 79 12:06:18 -110.880149 0.000001 BFGS: 80 12:06:18 -110.880149 0.000001 BFGS: 81 12:06:18 -110.880149 0.000001 BFGS: 82 12:06:18 -110.880149 0.000001 BFGS: 83 12:06:18 -110.880149 0.000001 BFGS: 84 12:06:18 -110.880149 0.000001 BFGS: 85 12:06:18 -110.880149 0.000001 BFGS: 86 12:06:18 -110.880149 0.000001 BFGS: 87 12:06:18 -110.880149 0.000001 BFGS: 88 12:06:18 -110.880149 0.000001 BFGS: 89 12:06:18 -110.880149 0.000001 BFGS: 90 12:06:18 -110.880149 0.000001 BFGS: 91 12:06:18 -110.880149 0.000001 BFGS: 92 12:06:18 -110.880149 0.000001 BFGS: 93 12:06:18 -110.880149 0.000001 BFGS: 94 12:06:19 -110.880149 0.000001 BFGS: 95 12:06:19 -110.880149 0.000001 BFGS: 96 12:06:19 -110.880149 0.000001 BFGS: 97 12:06:19 -110.880149 0.000001 BFGS: 98 12:06:19 -110.880149 0.000001 BFGS: 99 12:06:19 -110.880149 0.000001 BFGS: 100 12:06:19 -110.880149 0.000001 BFGS: 101 12:06:19 -110.880149 0.000001 BFGS: 102 12:06:19 -110.880149 0.000001 BFGS: 103 12:06:19 -110.880149 0.000001 BFGS: 104 12:06:19 -110.880149 0.000001 BFGS: 105 12:06:19 -110.880149 0.000001 BFGS: 106 12:06:19 -110.880149 0.000001 BFGS: 107 12:06:19 -110.880149 0.000001 BFGS: 108 12:06:19 -110.880149 0.000001 BFGS: 109 12:06:19 -110.880149 0.000001 BFGS: 110 12:06:19 -110.880149 0.000001 BFGS: 111 12:06:19 -110.880149 0.000001 BFGS: 112 12:06:19 -110.880149 0.000001 BFGS: 113 12:06:19 -110.880149 0.000001 BFGS: 114 12:06:19 -110.880149 0.000001 BFGS: 115 12:06:19 -110.880149 0.000001 BFGS: 116 12:06:19 -110.880149 0.000001 BFGS: 117 12:06:19 -110.880149 0.000001 BFGS: 118 12:06:19 -110.880149 0.000001 BFGS: 119 12:06:19 -110.880149 0.000001 BFGS: 120 12:06:20 -110.880149 0.000001 BFGS: 121 12:06:20 -110.880149 0.000001 BFGS: 122 12:06:20 -110.880149 0.000001 BFGS: 123 12:06:20 -110.880149 0.000001 BFGS: 124 12:06:20 -110.880149 0.000001 BFGS: 125 12:06:20 -110.880149 0.000001 BFGS: 126 12:06:20 -110.880149 0.000001 BFGS: 127 12:06:20 -110.880149 0.000001 BFGS: 128 12:06:20 -110.880149 0.000001 BFGS: 129 12:06:20 -110.880149 0.000001 BFGS: 130 12:06:20 -110.880149 0.000001 BFGS: 131 12:06:20 -110.880149 0.000001 BFGS: 132 12:06:20 -110.880149 0.000001 BFGS: 133 12:06:20 -110.880149 0.000001 BFGS: 134 12:06:21 -110.880149 0.000001 BFGS: 135 12:06:21 -110.880149 0.000001 BFGS: 136 12:06:21 -110.880149 0.000001 BFGS: 137 12:06:21 -110.880149 0.000001 BFGS: 138 12:06:21 -110.880149 0.000001 BFGS: 139 12:06:21 -110.880149 0.000001 BFGS: 140 12:06:21 -110.880149 0.000001 BFGS: 141 12:06:21 -110.880149 0.000001 BFGS: 142 12:06:21 -110.880149 0.000001 BFGS: 143 12:06:21 -110.880149 0.000001 BFGS: 144 12:06:21 -110.880149 0.000001 BFGS: 145 12:06:21 -110.880149 0.000001 BFGS: 146 12:06:21 -110.880149 0.000001 BFGS: 147 12:06:21 -110.880149 0.000001 BFGS: 148 12:06:21 -110.880149 0.000001 BFGS: 149 12:06:21 -110.880149 0.000001 BFGS: 150 12:06:21 -110.880149 0.000001 BFGS: 151 12:06:22 -110.880149 0.000001 BFGS: 152 12:06:22 -110.880149 0.000001 BFGS: 153 12:06:22 -110.880149 0.000001 BFGS: 154 12:06:22 -110.880149 0.000001 BFGS: 155 12:06:22 -110.880149 0.000001 BFGS: 156 12:06:22 -110.880149 0.000001 BFGS: 157 12:06:22 -110.880149 0.000001 BFGS: 158 12:06:22 -110.880149 0.000001 BFGS: 159 12:06:22 -110.880149 0.000001 BFGS: 160 12:06:22 -110.880149 0.000001 BFGS: 161 12:06:22 -110.880149 0.000001 BFGS: 162 12:06:22 -110.880149 0.000001 BFGS: 163 12:06:22 -110.880149 0.000001 BFGS: 164 12:06:22 -110.880149 0.000001 BFGS: 165 12:06:22 -110.880149 0.000001 BFGS: 166 12:06:22 -110.880149 0.000001 BFGS: 167 12:06:22 -110.880149 0.000001 BFGS: 168 12:06:22 -110.880149 0.000001 BFGS: 169 12:06:23 -110.880149 0.000001 BFGS: 170 12:06:23 -110.880149 0.000001 BFGS: 171 12:06:23 -110.880149 0.000000 BFGS: 172 12:06:23 -110.880149 0.000000 BFGS: 173 12:06:23 -110.880149 0.000000 BFGS: 174 12:06:23 -110.880149 0.000000 BFGS: 175 12:06:23 -110.880149 0.000000 BFGS: 176 12:06:23 -110.880149 0.000000 BFGS: 177 12:06:23 -110.880149 0.000000 BFGS: 178 12:06:23 -110.880149 0.000000 BFGS: 179 12:06:23 -110.880149 0.000000 BFGS: 180 12:06:23 -110.880149 0.000000 BFGS: 181 12:06:23 -110.880149 0.000000 BFGS: 182 12:06:23 -110.880149 0.000000 BFGS: 183 12:06:23 -110.880149 0.000000 BFGS: 184 12:06:23 -110.880149 0.000000 BFGS: 185 12:06:23 -110.880149 0.000000 BFGS: 186 12:06:23 -110.880149 0.000000 BFGS: 187 12:06:23 -110.880149 0.000000 BFGS: 188 12:06:24 -110.880149 0.000000 BFGS: 189 12:06:24 -110.880149 0.000000 BFGS: 190 12:06:24 -110.880149 0.000000 BFGS: 191 12:06:24 -110.880149 0.000000 BFGS: 192 12:06:24 -110.880149 0.000000 BFGS: 193 12:06:24 -110.880149 0.000000 BFGS: 194 12:06:24 -110.880149 0.000000 BFGS: 195 12:06:24 -110.880149 0.000000 BFGS: 196 12:06:24 -110.880149 0.000000 BFGS: 197 12:06:24 -110.880149 0.000000 BFGS: 198 12:06:24 -110.880149 0.000000 BFGS: 199 12:06:24 -110.880149 0.000000 BFGS: 200 12:06:24 -110.880149 0.000000 BFGS: 201 12:06:24 -110.880149 0.000000 BFGS: 202 12:06:24 -110.880149 0.000000 BFGS: 203 12:06:24 -110.880149 0.000000 BFGS: 204 12:06:24 -110.880149 0.000000 BFGS: 205 12:06:24 -110.880149 0.000000 BFGS: 206 12:06:24 -110.880149 0.000000 BFGS: 207 12:06:24 -110.880149 0.000000 BFGS: 208 12:06:24 -110.880149 0.000000 BFGS: 209 12:06:25 -110.880149 0.000000 BFGS: 210 12:06:25 -110.880149 0.000000 BFGS: 211 12:06:25 -110.880149 0.000000 BFGS: 212 12:06:25 -110.880149 0.000000 BFGS: 213 12:06:25 -110.880149 0.000000 BFGS: 214 12:06:25 -110.880149 0.000000 BFGS: 215 12:06:25 -110.880149 0.000000 BFGS: 216 12:06:25 -110.880149 0.000000 BFGS: 217 12:06:25 -110.880149 0.000000 BFGS: 218 12:06:25 -110.880149 0.000000 BFGS: 219 12:06:25 -110.880149 0.000000 BFGS: 220 12:06:25 -110.880149 0.000000 BFGS: 221 12:06:25 -110.880149 0.000000 BFGS: 222 12:06:25 -110.880149 0.000000 BFGS: 223 12:06:25 -110.880149 0.000000 BFGS: 224 12:06:25 -110.880149 0.000000 BFGS: 225 12:06:25 -110.880149 0.000000 BFGS: 226 12:06:25 -110.880149 0.000000 BFGS: 227 12:06:25 -110.880149 0.000000 BFGS: 228 12:06:26 -110.880149 0.000000 BFGS: 229 12:06:26 -110.880149 0.000000 BFGS: 230 12:06:26 -110.880149 0.000000 BFGS: 231 12:06:26 -110.880149 0.000000 BFGS: 232 12:06:26 -110.880149 0.000000 BFGS: 233 12:06:26 -110.880149 0.000000 BFGS: 234 12:06:26 -110.880149 0.000000 BFGS: 235 12:06:26 -110.880149 0.000000 BFGS: 236 12:06:26 -110.880149 0.000000 BFGS: 237 12:06:26 -110.880149 0.000000 BFGS: 238 12:06:26 -110.880149 0.000000 BFGS: 239 12:06:26 -110.880149 0.000000 BFGS: 240 12:06:26 -110.880149 0.000000 BFGS: 241 12:06:26 -110.880149 0.000000 BFGS: 242 12:06:26 -110.880149 0.000000 BFGS: 243 12:06:26 -110.880149 0.000000 BFGS: 244 12:06:26 -110.880149 0.000000 BFGS: 245 12:06:26 -110.880149 0.000000 BFGS: 246 12:06:26 -110.880149 0.000000 BFGS: 247 12:06:26 -110.880149 0.000000 BFGS: 248 12:06:26 -110.880149 0.000000 BFGS: 249 12:06:26 -110.880149 0.000000 BFGS: 250 12:06:26 -110.880149 0.000000 BFGS: 251 12:06:27 -110.880149 0.000000 BFGS: 252 12:06:27 -110.880149 0.000000 BFGS: 253 12:06:27 -110.880149 0.000000 BFGS: 254 12:06:27 -110.880149 0.000000 BFGS: 255 12:06:27 -110.880149 0.000000 BFGS: 256 12:06:27 -110.880149 0.000000 BFGS: 257 12:06:27 -110.880149 0.000000 BFGS: 258 12:06:27 -110.880149 0.000000 BFGS: 259 12:06:27 -110.880149 0.000000 BFGS: 260 12:06:27 -110.880149 0.000000 BFGS: 261 12:06:27 -110.880149 0.000000 BFGS: 262 12:06:27 -110.880149 0.000000 BFGS: 263 12:06:27 -110.880149 0.000000 BFGS: 264 12:06:27 -110.880149 0.000000 BFGS: 265 12:06:27 -110.880149 0.000000 BFGS: 266 12:06:27 -110.880149 0.000000 BFGS: 267 12:06:27 -110.880149 0.000000 BFGS: 268 12:06:27 -110.880149 0.000000 BFGS: 269 12:06:27 -110.880149 0.000000 BFGS: 270 12:06:27 -110.880149 0.000000 BFGS: 271 12:06:27 -110.880149 0.000000 BFGS: 272 12:06:27 -110.880149 0.000000 BFGS: 273 12:06:28 -110.880149 0.000000 BFGS: 274 12:06:28 -110.880149 0.000000 BFGS: 275 12:06:28 -110.880149 0.000000 BFGS: 276 12:06:28 -110.880149 0.000000 BFGS: 277 12:06:28 -110.880149 0.000000 BFGS: 278 12:06:28 -110.880149 0.000000 BFGS: 279 12:06:28 -110.880149 0.000000 BFGS: 280 12:06:28 -110.880149 0.000000 BFGS: 281 12:06:28 -110.880149 0.000000 BFGS: 282 12:06:28 -110.880149 0.000000 BFGS: 283 12:06:28 -110.880149 0.000000 BFGS: 284 12:06:28 -110.880149 0.000000 BFGS: 285 12:06:28 -110.880149 0.000000 BFGS: 286 12:06:28 -110.880149 0.000000 BFGS: 287 12:06:28 -110.880149 0.000000 BFGS: 288 12:06:28 -110.880149 0.000000 BFGS: 289 12:06:28 -110.880149 0.000000 BFGS: 290 12:06:28 -110.880149 0.000000 BFGS: 291 12:06:28 -110.880149 0.000000 BFGS: 292 12:06:28 -110.880149 0.000000 BFGS: 293 12:06:28 -110.880149 0.000000 BFGS: 294 12:06:28 -110.880149 0.000000 BFGS: 295 12:06:29 -110.880149 0.000000 BFGS: 296 12:06:29 -110.880149 0.000000 BFGS: 297 12:06:29 -110.880149 0.000000 BFGS: 298 12:06:29 -110.880149 0.000000 BFGS: 299 12:06:29 -110.880149 0.000000 BFGS: 300 12:06:29 -110.880149 0.000000 BFGS: 301 12:06:29 -110.880149 0.000000 BFGS: 302 12:06:29 -110.880149 0.000000 BFGS: 303 12:06:29 -110.880149 0.000000 BFGS: 304 12:06:29 -110.880149 0.000000 BFGS: 305 12:06:29 -110.880149 0.000000 BFGS: 306 12:06:29 -110.880149 0.000000 BFGS: 307 12:06:29 -110.880149 0.000000 BFGS: 308 12:06:29 -110.880149 0.000000 BFGS: 309 12:06:29 -110.880149 0.000000 BFGS: 310 12:06:29 -110.880149 0.000000 BFGS: 311 12:06:29 -110.880149 0.000000 BFGS: 312 12:06:29 -110.880149 0.000000 BFGS: 313 12:06:29 -110.880149 0.000000 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0.000000 BFGS: 1403 12:07:08 -110.880149 0.000000 BFGS: 1404 12:07:09 -110.880149 0.000000 BFGS: 1405 12:07:09 -110.880149 0.000000 BFGS: 1406 12:07:09 -110.880149 0.000000 BFGS: 1407 12:07:09 -110.880149 0.000000 BFGS: 1408 12:07:09 -110.880149 0.000000 BFGS: 1409 12:07:09 -110.880149 0.000000 BFGS: 1410 12:07:09 -110.880149 0.000000 BFGS: 1411 12:07:09 -110.880149 0.000000 BFGS: 1412 12:07:09 -110.880149 0.000000 BFGS: 1413 12:07:09 -110.880149 0.000000 BFGS: 1414 12:07:09 -110.880149 0.000000 BFGS: 1415 12:07:09 -110.880149 0.000000 BFGS: 1416 12:07:09 -110.880149 0.000000 BFGS: 1417 12:07:09 -110.880149 0.000000 BFGS: 1418 12:07:09 -110.880149 0.000000 BFGS: 1419 12:07:09 -110.880149 0.000000 BFGS: 1420 12:07:09 -110.880149 0.000000 BFGS: 1421 12:07:09 -110.880149 0.000000 BFGS: 1422 12:07:09 -110.880149 0.000000 BFGS: 1423 12:07:09 -110.880149 0.000000 BFGS: 1424 12:07:09 -110.880149 0.000000 BFGS: 1425 12:07:09 -110.880149 0.000000 BFGS: 1426 12:07:09 -110.880149 0.000000 BFGS: 1427 12:07:09 -110.880149 0.000000 BFGS: 1428 12:07:09 -110.880149 0.000000 BFGS: 1429 12:07:09 -110.880149 0.000000 BFGS: 1430 12:07:09 -110.880149 0.000000 BFGS: 1431 12:07:09 -110.880149 0.000000 BFGS: 1432 12:07:09 -110.880149 0.000000 BFGS: 1433 12:07:09 -110.880149 0.000000 BFGS: 1434 12:07:09 -110.880149 0.000000 BFGS: 1435 12:07:09 -110.880149 0.000000 BFGS: 1436 12:07:09 -110.880149 0.000000 BFGS: 1437 12:07:09 -110.880149 0.000000 BFGS: 1438 12:07:09 -110.880149 0.000000 BFGS: 1439 12:07:09 -110.880149 0.000000 BFGS: 1440 12:07:09 -110.880149 0.000000 BFGS: 1441 12:07:09 -110.880149 0.000000 BFGS: 1442 12:07:09 -110.880149 0.000000 BFGS: 1443 12:07:09 -110.880149 0.000000 BFGS: 1444 12:07:09 -110.880149 0.000000 BFGS: 1445 12:07:09 -110.880149 0.000000 BFGS: 1446 12:07:09 -110.880149 0.000000 BFGS: 1447 12:07:09 -110.880149 0.000000 BFGS: 1448 12:07:09 -110.880149 0.000000 BFGS: 1449 12:07:09 -110.880149 0.000000 Minimization converged after 1449 steps. Maximum force component: 9.928456687664116e-09 eV/Angstrom Maximum stress component: 6.068073761248443e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 2.58287647e-41 2.08334127e-01] [1.30209078e-36 0.00000000e+00 3.75000795e-01] [8.67626564e-36 0.00000000e+00 4.86111906e-01] [3.39570990e-36 0.00000000e+00 5.97223017e-01] [0.00000000e+00 1.92584751e-36 7.08334128e-01] [0.00000000e+00 5.46275174e-36 8.19445239e-01] [1.97551832e-36 0.00000000e+00 9.30556349e-01] [0.00000000e+00 4.05790446e-36 4.16674604e-02] [3.33333333e-01 6.66666667e-01 9.86111905e-01] [3.33333333e-01 6.66666667e-01 5.41667462e-01] [3.33333333e-01 6.66666667e-01 3.19445239e-01] [3.33333333e-01 6.66666667e-01 1.52778572e-01] [3.33333333e-01 6.66666667e-01 7.63889683e-01] [6.66666667e-01 3.33333333e-01 9.72230160e-02] [6.66666667e-01 3.33333333e-01 2.63889683e-01] [6.66666667e-01 3.33333333e-01 4.30556351e-01] [6.66666667e-01 3.33333333e-01 6.52778573e-01] [6.66666667e-01 3.33333333e-01 8.75000794e-01] [1.04158289e-36 0.00000000e+00 7.93696320e-07] [4.89253606e-38 0.00000000e+00 8.88889683e-01] [1.48549679e-36 0.00000000e+00 7.77778572e-01] [0.00000000e+00 3.00267873e-36 6.66667461e-01] [1.73657862e-36 0.00000000e+00 5.55556351e-01] [3.95599770e-37 0.00000000e+00 4.44445240e-01] [1.06043595e-36 0.00000000e+00 3.33334128e-01] [6.47499259e-37 0.00000000e+00 1.66667461e-01] [3.33333333e-01 6.66666667e-01 9.44445238e-01] [3.33333333e-01 6.66666667e-01 7.22223017e-01] [3.33333333e-01 6.66666667e-01 5.00000795e-01] [3.33333333e-01 6.66666667e-01 2.77778572e-01] [3.33333333e-01 6.66666667e-01 1.11111905e-01] [6.66666667e-01 3.33333333e-01 5.55563493e-02] [6.66666667e-01 3.33333333e-01 2.22223017e-01] [6.66666667e-01 3.33333333e-01 3.88889684e-01] [6.66666667e-01 3.33333333e-01 6.11111906e-01] [6.66666667e-01 3.33333333e-01 8.33334127e-01]] cellpar = Cell([[3.8226184422442007, -2.663688725569213e-18, -1.7616879901187164e-33], [-1.9113092211221003, 3.310484679958376, -3.523375809126985e-33], [-2.58929910768996e-32, -7.475148717756226e-32, 56.18078799629984]]) forces = [[ 2.01034283e-30 -1.74100796e-30 2.23111535e-09] [ 3.43722721e-42 9.92306547e-42 -7.45785346e-09] [ 2.43498135e-42 7.02964277e-42 -5.28325101e-09] [ 2.01034283e-30 -1.74100796e-30 -8.94058782e-09] [ 8.64295361e-43 2.49516803e-42 -1.87528719e-09] [ 4.08350887e-31 6.48962556e-43 -4.87739377e-10] [-2.79398723e-42 -8.06607084e-42 6.06219666e-09] [ 1.50775712e-30 -1.74100796e-30 5.36153864e-09] [-3.25523349e-42 -9.39766069e-42 7.06297631e-09] [ 4.57589595e-42 1.32103327e-41 -9.92845669e-09] [ 1.69394338e-42 4.89031131e-42 -3.67539903e-09] [-1.48200877e-42 -4.27846899e-42 3.21555822e-09] [-4.98502021e-43 -1.43914495e-42 1.08161457e-09] [-1.97199108e-42 -5.69301807e-42 4.27868733e-09] [-7.65567305e-43 -2.21014615e-42 1.66107401e-09] [-2.01034283e-30 1.74100796e-30 -8.30258851e-09] [-2.01034283e-30 1.74100796e-30 -9.43007047e-09] [-2.01034283e-30 1.74100796e-30 7.22917795e-10] [-3.89330648e-42 -1.12397385e-41 8.44742214e-09] [-3.27384913e-42 -9.45140290e-42 7.10336721e-09] [-6.78183557e-43 -1.95787460e-42 1.47147491e-09] [ 5.02585707e-31 2.62789514e-42 -1.97504083e-09] [ 2.23156334e-42 6.44238736e-42 -4.84188893e-09] [ 2.01034283e-30 -1.74100796e-30 -7.08381062e-09] [-5.39846204e-43 -1.55850309e-42 1.17132026e-09] [-2.39300336e-42 -6.90845485e-42 5.19217011e-09] [-2.45280934e-42 -7.08111107e-42 5.32193292e-09] [ 1.33866477e-42 3.86464361e-42 -2.90454052e-09] [ 3.26846836e-42 9.43586896e-42 -7.09169240e-09] [ 5.56919401e-43 1.60779237e-42 -1.20836448e-09] [-3.27293131e-42 -9.44875321e-42 7.10137579e-09] [-3.49421000e-42 -1.00875713e-41 7.58149071e-09] [-3.63342144e-43 -1.04894662e-42 7.88354187e-10] [ 1.70065285e-42 4.90968114e-42 -3.68995676e-09] [ 5.36168531e-43 1.54788587e-42 -1.16334071e-09] [-2.01034283e-30 1.74100796e-30 9.48328136e-09]] stress = [-6.06807376e-11 -6.06807376e-11 3.14865684e-11 2.58179418e-39 8.94359742e-40 7.59554546e-27] energy per atom = -3.080004130545898 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0