element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 17:10:51 -1310.078650 1.133179 BFGS: 1 17:10:52 -1310.941671 0.613063 BFGS: 2 17:10:52 -1311.216401 0.348806 BFGS: 3 17:10:53 -1311.332507 0.360887 BFGS: 4 17:10:53 -1311.356656 0.337889 BFGS: 5 17:10:53 -1311.365704 0.321816 BFGS: 6 17:10:53 -1311.381074 0.300082 BFGS: 7 17:10:53 -1311.403751 0.279658 BFGS: 8 17:10:53 -1311.425147 0.271201 BFGS: 9 17:10:54 -1311.440899 0.273495 BFGS: 10 17:10:54 -1311.452980 0.275345 BFGS: 11 17:10:54 -1311.463747 0.266310 BFGS: 12 17:10:54 -1311.479061 0.242633 BFGS: 13 17:10:54 -1311.492669 0.207812 BFGS: 14 17:10:55 -1311.503148 0.165380 BFGS: 15 17:10:55 -1311.510740 0.127743 BFGS: 16 17:10:55 -1311.517857 0.097853 BFGS: 17 17:10:55 -1311.526108 0.086293 BFGS: 18 17:10:55 -1311.529173 0.065565 BFGS: 19 17:10:56 -1311.533560 0.084135 BFGS: 20 17:10:56 -1311.538200 0.094828 BFGS: 21 17:10:56 -1311.543216 0.101470 BFGS: 22 17:10:57 -1311.548335 0.103582 BFGS: 23 17:10:57 -1311.556867 0.103539 BFGS: 24 17:10:57 -1311.562652 0.102023 BFGS: 25 17:10:57 -1311.571157 0.098908 BFGS: 26 17:10:57 -1311.579706 0.093713 BFGS: 27 17:10:57 -1311.587745 0.086285 BFGS: 28 17:10:58 -1311.594932 0.076517 BFGS: 29 17:10:58 -1311.601222 0.064346 BFGS: 30 17:10:58 -1311.607223 0.050712 BFGS: 31 17:10:58 -1311.611688 0.038986 BFGS: 32 17:10:58 -1311.614628 0.028068 BFGS: 33 17:10:59 -1311.615690 0.038805 BFGS: 34 17:10:59 -1311.617137 0.047749 BFGS: 35 17:10:59 -1311.620144 0.057582 BFGS: 36 17:10:59 -1311.624332 0.059860 BFGS: 37 17:11:00 -1311.629228 0.069696 BFGS: 38 17:11:00 -1311.632311 0.047915 BFGS: 39 17:11:00 -1311.633837 0.017885 BFGS: 40 17:11:00 -1311.633650 0.016057 BFGS: 41 17:11:00 -1311.633715 0.015024 BFGS: 42 17:11:00 -1311.633746 0.014303 BFGS: 43 17:11:01 -1311.633730 0.013904 BFGS: 44 17:11:02 -1311.633822 0.013474 BFGS: 45 17:11:02 -1311.633951 0.015178 BFGS: 46 17:11:02 -1311.634621 0.017886 BFGS: 47 17:11:03 -1311.637983 0.021672 BFGS: 48 17:11:03 -1311.638804 0.024753 BFGS: 49 17:11:03 -1311.639921 0.025784 BFGS: 50 17:11:03 -1311.641029 0.025375 BFGS: 51 17:11:04 -1311.642406 0.023836 BFGS: 52 17:11:04 -1311.643804 0.021327 BFGS: 53 17:11:05 -1311.648376 0.017888 BFGS: 54 17:11:05 -1311.649565 0.014345 BFGS: 55 17:11:05 -1311.650359 0.010001 BFGS: 56 17:11:06 -1311.651042 0.004579 BFGS: 57 17:11:06 -1311.656565 0.000786 BFGS: 58 17:11:07 -1311.656561 0.000272 BFGS: 59 17:11:07 -1311.656544 0.000053 BFGS: 60 17:11:07 -1311.656532 0.000018 BFGS: 61 17:11:08 -1311.656523 0.000005 BFGS: 62 17:11:08 -1311.656558 0.000000 BFGS: 63 17:11:09 -1311.656549 0.000000 BFGS: 64 17:11:09 -1311.656555 0.000000 BFGS: 65 17:11:09 -1311.656543 0.000000 BFGS: 66 17:11:09 -1311.656559 0.000000 BFGS: 67 17:11:10 -1311.656554 0.000000 BFGS: 68 17:11:10 -1311.656555 0.000000 BFGS: 69 17:11:10 -1311.656563 0.000000 BFGS: 70 17:11:11 -1311.656546 0.000000 BFGS: 71 17:11:11 -1311.656564 0.000000 BFGS: 72 17:11:11 -1311.656546 0.000000 BFGS: 73 17:11:12 -1311.656556 0.000000 BFGS: 74 17:11:12 -1311.656554 0.000000 BFGS: 75 17:11:13 -1311.656546 0.000000 BFGS: 76 17:11:14 -1311.656547 0.000000 BFGS: 77 17:11:14 -1311.656555 0.000000 BFGS: 78 17:11:14 -1311.656556 0.000000 BFGS: 79 17:11:14 -1311.656548 0.000000 BFGS: 80 17:11:15 -1311.656555 0.000000 BFGS: 81 17:11:15 -1311.656546 0.000000 BFGS: 82 17:11:15 -1311.656556 0.000000 BFGS: 83 17:11:15 -1311.656555 0.000000 BFGS: 84 17:11:16 -1311.656547 0.000000 BFGS: 85 17:11:17 -1311.656547 0.000000 BFGS: 86 17:11:17 -1311.656554 0.000000 BFGS: 87 17:11:18 -1311.656548 0.000000 BFGS: 88 17:11:18 -1311.656556 0.000000 BFGS: 89 17:11:18 -1311.656554 0.000000 BFGS: 90 17:11:19 -1311.656548 0.000000 BFGS: 91 17:11:20 -1311.656547 0.000000 BFGS: 92 17:11:20 -1311.656546 0.000000 BFGS: 93 17:11:20 -1311.656555 0.000000 BFGS: 94 17:11:21 -1311.656556 0.000000 BFGS: 95 17:11:22 -1311.656546 0.000000 BFGS: 96 17:11:22 -1311.656547 0.000000 BFGS: 97 17:11:23 -1311.656555 0.000000 BFGS: 98 17:11:23 -1311.656548 0.000000 BFGS: 99 17:11:24 -1311.656554 0.000000 BFGS: 100 17:11:24 -1311.656554 0.000000 BFGS: 101 17:11:24 -1311.656548 0.000000 BFGS: 102 17:11:25 -1311.656546 0.000000 BFGS: 103 17:11:25 -1311.656555 0.000000 BFGS: 104 17:11:25 -1311.656556 0.000000 BFGS: 105 17:11:26 -1311.656546 0.000000 BFGS: 106 17:11:26 -1311.656547 0.000000 BFGS: 107 17:11:26 -1311.656555 0.000000 BFGS: 108 17:11:27 -1311.656548 0.000000 BFGS: 109 17:11:27 -1311.656554 0.000000 BFGS: 110 17:11:28 -1311.656554 0.000000 BFGS: 111 17:11:28 -1311.656548 0.000000 BFGS: 112 17:11:28 -1311.656546 0.000000 BFGS: 113 17:11:29 -1311.656555 0.000000 BFGS: 114 17:11:29 -1311.656556 0.000000 BFGS: 115 17:11:29 -1311.656546 0.000000 BFGS: 116 17:11:30 -1311.656547 0.000000 BFGS: 117 17:11:30 -1311.656555 0.000000 BFGS: 118 17:11:30 -1311.656547 0.000000 BFGS: 119 17:11:31 -1311.656556 0.000000 BFGS: 120 17:11:31 -1311.656554 0.000000 BFGS: 121 17:11:32 -1311.656548 0.000000 BFGS: 122 17:11:32 -1311.656547 0.000000 BFGS: 123 17:11:32 -1311.656555 0.000000 BFGS: 124 17:11:33 -1311.656547 0.000000 BFGS: 125 17:11:33 -1311.656556 0.000000 BFGS: 126 17:11:33 -1311.656547 0.000000 BFGS: 127 17:11:34 -1311.656554 0.000000 BFGS: 128 17:11:34 -1311.656548 0.000000 BFGS: 129 17:11:34 -1311.656548 0.000000 BFGS: 130 17:11:35 -1311.656562 0.000000 BFGS: 131 17:11:35 -1311.656552 0.000000 BFGS: 132 17:11:36 -1311.656554 0.000000 BFGS: 133 17:11:36 -1311.656548 0.000000 BFGS: 134 17:11:36 -1311.656547 0.000000 BFGS: 135 17:11:37 -1311.656547 0.000000 BFGS: 136 17:11:37 -1311.656555 0.000000 BFGS: 137 17:11:37 -1311.656547 0.000000 BFGS: 138 17:11:38 -1311.656555 0.000000 BFGS: 139 17:11:38 -1311.656548 0.000000 BFGS: 140 17:11:38 -1311.656547 0.000000 BFGS: 141 17:11:38 -1311.656563 0.000000 BFGS: 142 17:11:39 -1311.656546 0.000000 BFGS: 143 17:11:39 -1311.656548 0.000000 BFGS: 144 17:11:40 -1311.656554 0.000000 BFGS: 145 17:11:40 -1311.656548 0.000000 BFGS: 146 17:11:41 -1311.656547 0.000000 BFGS: 147 17:11:41 -1311.656556 0.000000 BFGS: 148 17:11:42 -1311.656554 0.000000 BFGS: 149 17:11:42 -1311.656548 0.000000 BFGS: 150 17:11:42 -1311.656547 0.000000 BFGS: 151 17:11:42 -1311.656555 0.000000 BFGS: 152 17:11:43 -1311.656548 0.000000 BFGS: 153 17:11:43 -1311.656555 0.000000 BFGS: 154 17:11:44 -1311.656547 0.000000 BFGS: 155 17:11:44 -1311.656554 0.000000 BFGS: 156 17:11:44 -1311.656548 0.000000 BFGS: 157 17:11:45 -1311.656548 0.000000 BFGS: 158 17:11:45 -1311.656562 0.000000 BFGS: 159 17:11:45 -1311.656547 0.000000 BFGS: 160 17:11:45 -1311.656547 0.000000 BFGS: 161 17:11:45 -1311.656547 0.000000 BFGS: 162 17:11:46 -1311.656554 0.000000 BFGS: 163 17:11:46 -1311.656547 0.000000 BFGS: 164 17:11:47 -1311.656555 0.000000 BFGS: 165 17:11:47 -1311.656554 0.000000 BFGS: 166 17:11:47 -1311.656547 0.000000 BFGS: 167 17:11:48 -1311.656548 0.000000 BFGS: 168 17:11:48 -1311.656554 0.000000 BFGS: 169 17:11:48 -1311.656556 0.000000 BFGS: 170 17:11:49 -1311.656547 0.000000 BFGS: 171 17:11:49 -1311.656547 0.000000 BFGS: 172 17:11:50 -1311.656555 0.000000 BFGS: 173 17:11:50 -1311.656548 0.000000 BFGS: 174 17:11:50 -1311.656547 0.000000 BFGS: 175 17:11:51 -1311.656563 0.000000 BFGS: 176 17:11:51 -1311.656547 0.000000 BFGS: 177 17:11:51 -1311.656547 0.000000 BFGS: 178 17:11:52 -1311.656554 0.000000 BFGS: 179 17:11:52 -1311.656547 0.000000 BFGS: 180 17:11:52 -1311.656555 0.000000 BFGS: 181 17:11:53 -1311.656547 0.000000 BFGS: 182 17:11:53 -1311.656555 0.000000 BFGS: 183 17:11:53 -1311.656547 0.000000 BFGS: 184 17:11:54 -1311.656548 0.000000 BFGS: 185 17:11:54 -1311.656554 0.000000 BFGS: 186 17:11:55 -1311.656555 0.000000 BFGS: 187 17:11:55 -1311.656547 0.000000 BFGS: 188 17:11:56 -1311.656548 0.000000 BFGS: 189 17:11:56 -1311.656554 0.000000 BFGS: 190 17:11:57 -1311.656548 0.000000 BFGS: 191 17:11:57 -1311.656555 0.000000 BFGS: 192 17:11:57 -1311.656546 0.000000 BFGS: 193 17:11:58 -1311.656555 0.000000 BFGS: 194 17:11:58 -1311.656548 0.000000 BFGS: 195 17:11:59 -1311.656546 0.000000 BFGS: 196 17:11:59 -1311.656563 0.000000 BFGS: 197 17:12:00 -1311.656547 0.000000 BFGS: 198 17:12:00 -1311.656547 0.000000 BFGS: 199 17:12:00 -1311.656554 0.000000 BFGS: 200 17:12:00 -1311.656547 0.000000 BFGS: 201 17:12:01 -1311.656547 0.000000 BFGS: 202 17:12:01 -1311.656563 0.000000 BFGS: 203 17:12:01 -1311.656546 0.000000 BFGS: 204 17:12:02 -1311.656547 0.000000 BFGS: 205 17:12:02 -1311.656547 0.000000 BFGS: 206 17:12:02 -1311.656555 0.000000 BFGS: 207 17:12:02 -1311.656555 0.000000 BFGS: 208 17:12:02 -1311.656547 0.000000 BFGS: 209 17:12:03 -1311.656554 0.000000 BFGS: 210 17:12:03 -1311.656547 0.000000 BFGS: 211 17:12:03 -1311.656547 0.000000 BFGS: 212 17:12:04 -1311.656556 0.000000 BFGS: 213 17:12:04 -1311.656553 0.000000 BFGS: 214 17:12:04 -1311.656548 0.000000 BFGS: 215 17:12:04 -1311.656546 0.000000 BFGS: 216 17:12:05 -1311.656554 0.000000 BFGS: 217 17:12:05 -1311.656548 0.000000 BFGS: 218 17:12:05 -1311.656556 0.000000 BFGS: 219 17:12:05 -1311.656553 0.000000 BFGS: 220 17:12:06 -1311.656548 0.000000 BFGS: 221 17:12:06 -1311.656546 0.000000 BFGS: 222 17:12:06 -1311.656548 0.000000 BFGS: 223 17:12:06 -1311.656563 0.000000 BFGS: 224 17:12:06 -1311.656547 0.000000 BFGS: 225 17:12:07 -1311.656547 0.000000 BFGS: 226 17:12:07 -1311.656554 0.000000 BFGS: 227 17:12:07 -1311.656547 0.000000 BFGS: 228 17:12:07 -1311.656548 0.000000 BFGS: 229 17:12:07 -1311.656562 0.000000 BFGS: 230 17:12:07 -1311.656547 0.000000 BFGS: 231 17:12:07 -1311.656547 0.000000 BFGS: 232 17:12:08 -1311.656547 0.000000 BFGS: 233 17:12:08 -1311.656555 0.000000 BFGS: 234 17:12:08 -1311.656556 0.000000 BFGS: 235 17:12:09 -1311.656546 0.000000 BFGS: 236 17:12:10 -1311.656554 0.000000 BFGS: 237 17:12:10 -1311.656548 0.000000 BFGS: 238 17:12:11 -1311.656546 0.000000 BFGS: 239 17:12:11 -1311.656556 0.000000 BFGS: 240 17:12:12 -1311.656554 0.000000 BFGS: 241 17:12:12 -1311.656547 0.000000 BFGS: 242 17:12:12 -1311.656547 0.000000 BFGS: 243 17:12:12 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0.000000 BFGS: 268 17:12:21 -1311.656547 0.000000 BFGS: 269 17:12:21 -1311.656547 0.000000 BFGS: 270 17:12:22 -1311.656554 0.000000 BFGS: 271 17:12:22 -1311.656547 0.000000 BFGS: 272 17:12:22 -1311.656547 0.000000 BFGS: 273 17:12:22 -1311.656556 0.000000 BFGS: 274 17:12:23 -1311.656554 0.000000 BFGS: 275 17:12:23 -1311.656548 0.000000 BFGS: 276 17:12:23 -1311.656547 0.000000 BFGS: 277 17:12:24 -1311.656554 0.000000 BFGS: 278 17:12:24 -1311.656555 0.000000 BFGS: 279 17:12:24 -1311.656547 0.000000 BFGS: 280 17:12:25 -1311.656547 0.000000 BFGS: 281 17:12:25 -1311.656555 0.000000 BFGS: 282 17:12:26 -1311.656547 0.000000 BFGS: 283 17:12:26 -1311.656555 0.000000 BFGS: 284 17:12:26 -1311.656554 0.000000 BFGS: 285 17:12:27 -1311.656547 0.000000 BFGS: 286 17:12:27 -1311.656547 0.000000 BFGS: 287 17:12:28 -1311.656548 0.000000 BFGS: 288 17:12:28 -1311.656562 0.000000 BFGS: 289 17:12:28 -1311.656547 0.000000 BFGS: 290 17:12:28 -1311.656547 0.000000 BFGS: 291 17:12:28 -1311.656555 0.000000 BFGS: 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17:32:54 -1311.656547 0.000000 BFGS: 9976 17:32:54 -1311.656547 0.000000 BFGS: 9977 17:32:54 -1311.656548 0.000000 BFGS: 9978 17:32:54 -1311.656562 0.000000 BFGS: 9979 17:32:54 -1311.656547 0.000000 BFGS: 9980 17:32:54 -1311.656547 0.000000 BFGS: 9981 17:32:55 -1311.656555 0.000000 BFGS: 9982 17:32:55 -1311.656548 0.000000 BFGS: 9983 17:32:55 -1311.656546 0.000000 BFGS: 9984 17:32:55 -1311.656563 0.000000 BFGS: 9985 17:32:55 -1311.656547 0.000000 BFGS: 9986 17:32:55 -1311.656547 0.000000 BFGS: 9987 17:32:55 -1311.656554 0.000000 BFGS: 9988 17:32:55 -1311.656547 0.000000 BFGS: 9989 17:32:56 -1311.656547 0.000000 BFGS: 9990 17:32:56 -1311.656556 0.000000 BFGS: 9991 17:32:56 -1311.656553 0.000000 BFGS: 9992 17:32:56 -1311.656548 0.000000 BFGS: 9993 17:32:56 -1311.656547 0.000000 BFGS: 9994 17:32:56 -1311.656554 0.000000 BFGS: 9995 17:32:56 -1311.656555 0.000000 BFGS: 9996 17:32:56 -1311.656547 0.000000 BFGS: 9997 17:32:57 -1311.656547 0.000000 BFGS: 9998 17:32:57 -1311.656555 0.000000 BFGS: 9999 17:32:57 -1311.656547 0.000000 BFGS: 10000 17:32:57 -1311.656555 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.6174728379487707e-07 eV/Angstrom Maximum stress component: 7.613525313169361e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.82306568e-01 2.50000000e-01 1.25000000e-01] [2.17693432e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 7.82306568e-01 3.75000000e-01] [7.50000000e-01 7.17693432e-01 8.75000000e-01] [7.17693432e-01 2.50000000e-01 1.25000000e-01] [7.82306568e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 7.17693432e-01 8.75000000e-01] [2.50000000e-01 7.82306568e-01 3.75000000e-01] [7.82306568e-01 7.50000000e-01 6.25000000e-01] [7.17693432e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.82306568e-01 8.75000000e-01] [2.50000000e-01 2.17693432e-01 3.75000000e-01] [2.17693432e-01 7.50000000e-01 6.25000000e-01] [2.82306568e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 2.17693432e-01 3.75000000e-01] [7.50000000e-01 2.82306568e-01 8.75000000e-01] [2.36280250e-01 2.36280250e-01 1.90840023e-31] [2.63719750e-01 2.63719750e-01 5.00000000e-01] [7.63719750e-01 7.36280250e-01 2.50000000e-01] [7.36280250e-01 7.63719750e-01 7.50000000e-01] [2.63719750e-01 2.36280250e-01 7.50000000e-01] [2.36280250e-01 2.63719750e-01 2.50000000e-01] [7.36280250e-01 7.36280250e-01 5.00000000e-01] [7.63719750e-01 7.63719750e-01 9.98952454e-33] [7.63719750e-01 2.63719750e-01 2.50000000e-01] [7.36280250e-01 2.36280250e-01 7.50000000e-01] [2.36280250e-01 7.63719750e-01 5.68163323e-31] [2.63719750e-01 7.36280250e-01 5.00000000e-01] [7.36280250e-01 2.63719750e-01 5.00000000e-01] [7.63719750e-01 2.36280250e-01 0.00000000e+00] [2.63719750e-01 7.63719750e-01 7.50000000e-01] [2.36280250e-01 7.36280250e-01 2.50000000e-01] [0.00000000e+00 8.09170671e-01 3.14559943e-01] [5.00000000e-01 6.90829329e-01 8.14559943e-01] [1.90829329e-01 5.00000000e-01 5.64559943e-01] [3.09170671e-01 0.00000000e+00 6.45599428e-02] [5.00000000e-01 8.09170671e-01 4.35440057e-01] [0.00000000e+00 6.90829329e-01 9.35440057e-01] [3.09170671e-01 5.00000000e-01 1.85440057e-01] [1.90829329e-01 1.56908723e-32 6.85440057e-01] [8.09170671e-01 9.01390538e-32 6.85440057e-01] [6.90829329e-01 5.00000000e-01 1.85440057e-01] [6.90829329e-01 0.00000000e+00 6.45599428e-02] [8.09170671e-01 5.00000000e-01 5.64559943e-01] [5.00000000e-01 3.09170671e-01 8.14559943e-01] [0.00000000e+00 1.90829329e-01 3.14559943e-01] [0.00000000e+00 3.09170671e-01 9.35440057e-01] [5.00000000e-01 1.90829329e-01 4.35440057e-01] [1.17001422e-31 2.07016430e-01 7.02457839e-01] [5.00000000e-01 2.92983570e-01 2.02457839e-01] [7.92983570e-01 5.00000000e-01 9.52457839e-01] [7.07016430e-01 0.00000000e+00 4.52457839e-01] [5.00000000e-01 2.07016430e-01 4.75421609e-02] [0.00000000e+00 2.92983570e-01 5.47542161e-01] [7.07016430e-01 5.00000000e-01 7.97542161e-01] [7.92983570e-01 0.00000000e+00 2.97542161e-01] [2.07016430e-01 0.00000000e+00 2.97542161e-01] [2.92983570e-01 5.00000000e-01 7.97542161e-01] [2.92983570e-01 0.00000000e+00 4.52457839e-01] [2.07016430e-01 5.00000000e-01 9.52457839e-01] [5.00000000e-01 7.07016430e-01 2.02457839e-01] [1.15253038e-31 7.92983570e-01 7.02457839e-01] [0.00000000e+00 7.07016430e-01 5.47542161e-01] [5.00000000e-01 7.92983570e-01 4.75421609e-02] [3.26216612e-01 1.71641540e-01 4.41187493e-01] [1.73783388e-01 3.28358460e-01 9.41187493e-01] [8.28358460e-01 8.26216612e-01 6.91187493e-01] [6.71641540e-01 6.73783388e-01 1.91187493e-01] [1.73783388e-01 1.71641540e-01 3.08812507e-01] [3.26216612e-01 3.28358460e-01 8.08812507e-01] [6.71641540e-01 8.26216612e-01 5.88125065e-02] [8.28358460e-01 6.73783388e-01 5.58812507e-01] [6.73783388e-01 3.28358460e-01 8.08812507e-01] [8.26216612e-01 1.71641540e-01 3.08812507e-01] [1.71641540e-01 6.73783388e-01 5.58812507e-01] [3.28358460e-01 8.26216612e-01 5.88125065e-02] [8.26216612e-01 3.28358460e-01 9.41187493e-01] [6.73783388e-01 1.71641540e-01 4.41187493e-01] [3.28358460e-01 6.73783388e-01 1.91187493e-01] [1.71641540e-01 8.26216612e-01 6.91187493e-01] [8.26216612e-01 6.71641540e-01 9.41187493e-01] [6.73783388e-01 8.28358460e-01 4.41187493e-01] [3.28358460e-01 3.26216612e-01 1.91187493e-01] [1.71641540e-01 1.73783388e-01 6.91187493e-01] [6.73783388e-01 6.71641540e-01 8.08812507e-01] [8.26216612e-01 8.28358460e-01 3.08812507e-01] [1.71641540e-01 3.26216612e-01 5.58812507e-01] [3.28358460e-01 1.73783388e-01 5.88125065e-02] [1.73783388e-01 8.28358460e-01 3.08812507e-01] [3.26216612e-01 6.71641540e-01 8.08812507e-01] [6.71641540e-01 1.73783388e-01 5.88125065e-02] [8.28358460e-01 3.26216612e-01 5.58812507e-01] [3.26216612e-01 8.28358460e-01 4.41187493e-01] [1.73783388e-01 6.71641540e-01 9.41187493e-01] [8.28358460e-01 1.73783388e-01 6.91187493e-01] [6.71641540e-01 3.26216612e-01 1.91187493e-01]] cellpar = Cell([[9.230202676576736, 1.2555374641500563e-36, -7.330874401404988e-39], [-2.987252913344838e-37, 9.230202676576736, 1.1485598184051695e-17], [-1.7961685969443686e-37, 2.5640544270126646e-17, 21.13032717033134]]) forces = [[ 7.35092824e-10 5.85434684e-46 4.00053336e-28] [-7.35092824e-10 1.16501537e-28 4.00053336e-28] [ 5.46100953e-29 7.35092824e-10 7.14685728e-28] [ 2.91253842e-29 -7.35092824e-10 -1.04806351e-27] [-7.35092824e-10 -9.99909333e-47 5.83830427e-49] [ 7.35092824e-10 -5.82507683e-29 -6.66755561e-28] [-5.82507683e-29 -7.35092824e-10 -1.18141462e-27] [-2.37904655e-47 7.35092824e-10 5.81334616e-28] [ 7.35092824e-10 5.82507683e-29 4.00053336e-28] [-7.35092824e-10 1.74752305e-28 2.66702224e-28] [-2.37904655e-47 7.35092824e-10 9.81387952e-28] [ 2.37904655e-47 -7.35092824e-10 -1.08140129e-27] [-7.35092824e-10 -2.61805517e-46 -1.33351112e-28] [ 7.35092824e-10 -3.85452818e-46 -4.00053336e-28] [-1.12860864e-28 -7.35092824e-10 -5.56331282e-28] [-2.37904655e-47 7.35092824e-10 9.81387952e-28] [ 1.12373585e-08 1.12373585e-08 1.37164993e-26] [-1.12373585e-08 -1.12373585e-08 -1.39165260e-26] [-1.12373585e-08 1.12373585e-08 1.39832015e-26] [ 1.12373585e-08 -1.12373585e-08 -1.39832015e-26] [-1.12373585e-08 1.12373585e-08 1.39832015e-26] [ 1.12373585e-08 -1.12373585e-08 -1.39832015e-26] [ 1.12373585e-08 1.12373585e-08 1.39832015e-26] [-1.12373585e-08 -1.12373585e-08 -1.39832015e-26] [-1.12373585e-08 -1.12373585e-08 -1.38498504e-26] [ 1.12373585e-08 1.12373585e-08 1.39832015e-26] [ 1.12373585e-08 -1.12373585e-08 -1.39832015e-26] [-1.12373585e-08 1.12373585e-08 1.39331949e-26] [ 1.12373585e-08 -1.12373585e-08 -1.39415293e-26] [-1.12373585e-08 1.12373585e-08 1.39832015e-26] [-1.12373585e-08 -1.12373585e-08 -1.39165260e-26] [ 1.12373585e-08 1.12373585e-08 1.39832015e-26] [ 4.78850301e-46 -1.68053346e-08 7.65087767e-09] [-6.08921796e-46 1.68053346e-08 7.65087767e-09] [ 1.68053346e-08 9.28393896e-27 7.65087767e-09] [-1.68053346e-08 9.28393896e-27 7.65087767e-09] [ 6.08921796e-46 -1.68053346e-08 -7.65087767e-09] [-4.78850301e-46 1.68053346e-08 -7.65087767e-09] [-1.68053346e-08 -9.34218973e-27 -7.65087767e-09] [ 1.68053346e-08 -9.28393896e-27 -7.65087767e-09] [-1.68053346e-08 -9.28393896e-27 -7.65087767e-09] [ 1.68053346e-08 -9.22568819e-27 -7.65087767e-09] [ 1.68053346e-08 9.31306435e-27 7.65087767e-09] [-1.68053346e-08 9.22568819e-27 7.65087767e-09] [ 1.45626921e-29 -1.68053346e-08 7.65087767e-09] [-6.08921796e-46 1.68053346e-08 7.65087767e-09] [ 6.08921796e-46 -1.68053346e-08 -7.65087767e-09] [-4.78850301e-46 1.68053346e-08 -7.65087767e-09] [ 8.68926140e-47 -1.92674159e-09 -2.88641355e-09] [-3.78211034e-47 1.92674159e-09 -2.88641355e-09] [ 1.92674159e-09 -3.56076229e-27 -2.88641355e-09] [-1.92674159e-09 -3.61901306e-27 -2.88641355e-09] [ 3.78211034e-47 -1.92674159e-09 2.88641355e-09] [-5.82507683e-29 1.92674159e-09 2.88641355e-09] [-1.92674159e-09 3.50251152e-27 2.88641355e-09] [ 1.92674159e-09 3.56076229e-27 2.88641355e-09] [-1.92674159e-09 3.50251152e-27 2.88641355e-09] [ 1.92674159e-09 3.56076229e-27 2.88641355e-09] [ 1.92674159e-09 -3.38600998e-27 -2.88641355e-09] [-1.92674159e-09 -3.44426075e-27 -2.88641355e-09] [-2.91253842e-29 -1.92674159e-09 -2.88641355e-09] [-3.78211034e-47 1.92674159e-09 -2.88641355e-09] [ 3.78211034e-47 -1.92674159e-09 2.88641355e-09] [-5.82507683e-29 1.92674159e-09 2.88641355e-09] [-2.33601420e-07 -2.93322514e-10 -2.61747284e-07] [ 2.33601420e-07 2.93322514e-10 -2.61747284e-07] [ 2.93322514e-10 -2.33601420e-07 -2.61747284e-07] [-2.93322514e-10 2.33601420e-07 -2.61747284e-07] [ 2.33601420e-07 -2.93322514e-10 2.61747284e-07] [-2.33601420e-07 2.93322514e-10 2.61747284e-07] [-2.93322514e-10 -2.33601420e-07 2.61747284e-07] [ 2.93322514e-10 2.33601420e-07 2.61747284e-07] [ 2.33601420e-07 2.93322514e-10 2.61747284e-07] [-2.33601420e-07 -2.93322514e-10 2.61747284e-07] [-2.93322514e-10 2.33601420e-07 2.61747284e-07] [ 2.93322514e-10 -2.33601420e-07 2.61747284e-07] [-2.33601420e-07 2.93322514e-10 -2.61747284e-07] [ 2.33601420e-07 -2.93322514e-10 -2.61747284e-07] [ 2.93322514e-10 2.33601420e-07 -2.61747284e-07] [-2.93322514e-10 -2.33601420e-07 -2.61747284e-07] [-2.33601420e-07 -2.93322514e-10 -2.61747284e-07] [ 2.33601420e-07 2.93322514e-10 -2.61747284e-07] [ 2.93322514e-10 -2.33601420e-07 -2.61747284e-07] [-2.93322514e-10 2.33601420e-07 -2.61747284e-07] [ 2.33601420e-07 -2.93322514e-10 2.61747284e-07] [-2.33601420e-07 2.93322514e-10 2.61747284e-07] [-2.93322514e-10 -2.33601420e-07 2.61747284e-07] [ 2.93322514e-10 2.33601420e-07 2.61747284e-07] [ 2.33601420e-07 2.93322514e-10 2.61747284e-07] [-2.33601420e-07 -2.93322514e-10 2.61747284e-07] [-2.93322514e-10 2.33601420e-07 2.61747284e-07] [ 2.93322514e-10 -2.33601420e-07 2.61747284e-07] [-2.33601420e-07 2.93322514e-10 -2.61747284e-07] [ 2.33601420e-07 -2.93322514e-10 -2.61747284e-07] [ 2.93322514e-10 2.33601420e-07 -2.61747284e-07] [-2.93322514e-10 -2.33601420e-07 -2.61747284e-07]] stress = [-3.92594174e-10 -3.92594174e-10 7.61352531e-09 4.44428907e-25 2.02233445e-33 1.12262113e-49] energy per atom = -13.663089118366058 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 17:33:04 -1300.071991 2.059419 BFGS: 1 17:33:04 -1302.213383 0.713053 BFGS: 2 17:33:04 -1302.487657 0.479476 BFGS: 3 17:33:04 -1302.669049 0.574875 BFGS: 4 17:33:05 -1302.723770 0.600506 BFGS: 5 17:33:05 -1302.762901 0.606957 BFGS: 6 17:33:05 -1302.797056 0.606116 BFGS: 7 17:33:05 -1302.839725 0.600577 BFGS: 8 17:33:05 -1302.876304 0.591820 BFGS: 9 17:33:05 -1302.910993 0.580599 BFGS: 10 17:33:05 -1302.942197 0.568006 BFGS: 11 17:33:05 -1302.975603 0.554627 BFGS: 12 17:33:05 -1303.008675 0.541002 BFGS: 13 17:33:05 -1303.041104 0.527377 BFGS: 14 17:33:06 -1303.066447 0.514058 BFGS: 15 17:33:06 -1303.096226 0.500753 BFGS: 16 17:33:06 -1303.124958 0.487718 BFGS: 17 17:33:06 -1303.152068 0.474950 BFGS: 18 17:33:06 -1303.177605 0.462456 BFGS: 19 17:33:06 -1303.203062 0.450172 BFGS: 20 17:33:06 -1303.226792 0.438166 BFGS: 21 17:33:06 -1303.249625 0.426373 BFGS: 22 17:33:06 -1303.271386 0.414792 BFGS: 23 17:33:06 -1303.292442 0.403396 BFGS: 24 17:33:06 -1303.312510 0.392175 BFGS: 25 17:33:07 -1303.331507 0.381131 BFGS: 26 17:33:07 -1303.350271 0.370160 BFGS: 27 17:33:07 -1303.368494 0.359328 BFGS: 28 17:33:07 -1303.385779 0.348597 BFGS: 29 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17:44:06 -1303.831634 0.000000 BFGS: 9935 17:44:06 -1303.831632 0.000000 BFGS: 9936 17:44:06 -1303.831633 0.000000 BFGS: 9937 17:44:06 -1303.831631 0.000000 BFGS: 9938 17:44:06 -1303.831633 0.000000 BFGS: 9939 17:44:06 -1303.831633 0.000000 BFGS: 9940 17:44:06 -1303.831631 0.000000 BFGS: 9941 17:44:06 -1303.831634 0.000000 BFGS: 9942 17:44:06 -1303.831632 0.000000 BFGS: 9943 17:44:06 -1303.831633 0.000000 BFGS: 9944 17:44:07 -1303.831633 0.000000 BFGS: 9945 17:44:07 -1303.831633 0.000000 BFGS: 9946 17:44:07 -1303.831632 0.000000 BFGS: 9947 17:44:07 -1303.831634 0.000000 BFGS: 9948 17:44:07 -1303.831632 0.000000 BFGS: 9949 17:44:07 -1303.831633 0.000000 BFGS: 9950 17:44:07 -1303.831631 0.000000 BFGS: 9951 17:44:07 -1303.831634 0.000000 BFGS: 9952 17:44:07 -1303.831632 0.000000 BFGS: 9953 17:44:07 -1303.831633 0.000000 BFGS: 9954 17:44:07 -1303.831633 0.000000 BFGS: 9955 17:44:08 -1303.831633 0.000000 BFGS: 9956 17:44:08 -1303.831632 0.000000 BFGS: 9957 17:44:08 -1303.831634 0.000000 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0.000000 BFGS: 9982 17:44:10 -1303.831632 0.000000 BFGS: 9983 17:44:10 -1303.831633 0.000000 BFGS: 9984 17:44:10 -1303.831633 0.000000 BFGS: 9985 17:44:11 -1303.831633 0.000000 BFGS: 9986 17:44:11 -1303.831632 0.000000 BFGS: 9987 17:44:11 -1303.831634 0.000000 BFGS: 9988 17:44:11 -1303.831632 0.000000 BFGS: 9989 17:44:11 -1303.831633 0.000000 BFGS: 9990 17:44:11 -1303.831631 0.000000 BFGS: 9991 17:44:11 -1303.831633 0.000000 BFGS: 9992 17:44:11 -1303.831633 0.000000 BFGS: 9993 17:44:11 -1303.831631 0.000000 BFGS: 9994 17:44:12 -1303.831634 0.000000 BFGS: 9995 17:44:12 -1303.831632 0.000000 BFGS: 9996 17:44:12 -1303.831633 0.000000 BFGS: 9997 17:44:12 -1303.831633 0.000000 BFGS: 9998 17:44:12 -1303.831633 0.000000 BFGS: 9999 17:44:12 -1303.831632 0.000000 BFGS: 10000 17:44:12 -1303.831634 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.0755191855026223e-08 eV/Angstrom Maximum stress component: 9.32537653206187e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.14418330e-01 2.50000000e-01 1.25000000e-01] [7.85581670e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 2.14418330e-01 3.75000000e-01] [7.50000000e-01 2.85581670e-01 8.75000000e-01] [2.85581670e-01 2.50000000e-01 1.25000000e-01] [2.14418330e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 2.85581670e-01 8.75000000e-01] [2.50000000e-01 2.14418330e-01 3.75000000e-01] [2.14418330e-01 7.50000000e-01 6.25000000e-01] [2.85581670e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 7.14418330e-01 8.75000000e-01] [2.50000000e-01 7.85581670e-01 3.75000000e-01] [7.85581670e-01 7.50000000e-01 6.25000000e-01] [7.14418330e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 7.85581670e-01 3.75000000e-01] [7.50000000e-01 7.14418330e-01 8.75000000e-01] [2.92915573e-01 2.92915573e-01 0.00000000e+00] [2.07084427e-01 2.07084427e-01 5.00000000e-01] [7.07084427e-01 7.92915573e-01 2.50000000e-01] [7.92915573e-01 7.07084427e-01 7.50000000e-01] [2.07084427e-01 2.92915573e-01 7.50000000e-01] [2.92915573e-01 2.07084427e-01 2.50000000e-01] [7.92915573e-01 7.92915573e-01 5.00000000e-01] [7.07084427e-01 7.07084427e-01 9.25959577e-32] [7.07084427e-01 2.07084427e-01 2.50000000e-01] [7.92915573e-01 2.92915573e-01 7.50000000e-01] [2.92915573e-01 7.07084427e-01 3.05126404e-31] [2.07084427e-01 7.92915573e-01 5.00000000e-01] [7.92915573e-01 2.07084427e-01 5.00000000e-01] [7.07084427e-01 2.92915573e-01 0.00000000e+00] [2.07084427e-01 7.07084427e-01 7.50000000e-01] [2.92915573e-01 7.92915573e-01 2.50000000e-01] [1.00000000e+00 3.44000285e-01 6.81216169e-01] [5.00000000e-01 1.55999715e-01 1.81216169e-01] [6.55999715e-01 5.00000000e-01 9.31216169e-01] [8.44000285e-01 0.00000000e+00 4.31216169e-01] [5.00000000e-01 3.44000285e-01 6.87838310e-02] [1.00000000e+00 1.55999715e-01 5.68783831e-01] [8.44000285e-01 5.00000000e-01 8.18783831e-01] [6.55999715e-01 1.08166413e-31 3.18783831e-01] [3.44000285e-01 0.00000000e+00 3.18783831e-01] [1.55999715e-01 5.00000000e-01 8.18783831e-01] [1.55999715e-01 7.70841105e-32 4.31216169e-01] [3.44000285e-01 5.00000000e-01 9.31216169e-01] [5.00000000e-01 8.44000285e-01 1.81216169e-01] [1.00000000e+00 6.55999715e-01 6.81216169e-01] [1.00000000e+00 8.44000285e-01 5.68783831e-01] [5.00000000e-01 6.55999715e-01 6.87838310e-02] [1.00000000e+00 7.11512157e-01 8.27747062e-01] [5.00000000e-01 7.88487843e-01 3.27747062e-01] [2.88487843e-01 5.00000000e-01 7.77470620e-02] [2.11512157e-01 0.00000000e+00 5.77747062e-01] [5.00000000e-01 7.11512157e-01 9.22252938e-01] [1.00000000e+00 7.88487843e-01 4.22252938e-01] [2.11512157e-01 5.00000000e-01 6.72252938e-01] [2.88487843e-01 0.00000000e+00 1.72252938e-01] [7.11512157e-01 2.92173645e-32 1.72252938e-01] [7.88487843e-01 5.00000000e-01 6.72252938e-01] [7.88487843e-01 0.00000000e+00 5.77747062e-01] [7.11512157e-01 5.00000000e-01 7.77470620e-02] [5.00000000e-01 2.11512157e-01 3.27747062e-01] [1.00000000e+00 2.88487843e-01 8.27747062e-01] [1.00000000e+00 2.11512157e-01 4.22252938e-01] [5.00000000e-01 2.88487843e-01 9.22252938e-01] [1.55753525e-01 8.35149894e-01 4.31317917e-01] [3.44246475e-01 6.64850106e-01 9.31317917e-01] [1.64850106e-01 6.55753525e-01 6.81317917e-01] [3.35149894e-01 8.44246475e-01 1.81317917e-01] [3.44246475e-01 8.35149894e-01 3.18682083e-01] [1.55753525e-01 6.64850106e-01 8.18682083e-01] [3.35149894e-01 6.55753525e-01 6.86820831e-02] [1.64850106e-01 8.44246475e-01 5.68682083e-01] [8.44246475e-01 6.64850106e-01 8.18682083e-01] [6.55753525e-01 8.35149894e-01 3.18682083e-01] [8.35149894e-01 8.44246475e-01 5.68682083e-01] [6.64850106e-01 6.55753525e-01 6.86820831e-02] [6.55753525e-01 6.64850106e-01 9.31317917e-01] [8.44246475e-01 8.35149894e-01 4.31317917e-01] [6.64850106e-01 8.44246475e-01 1.81317917e-01] [8.35149894e-01 6.55753525e-01 6.81317917e-01] [6.55753525e-01 3.35149894e-01 9.31317917e-01] [8.44246475e-01 1.64850106e-01 4.31317917e-01] [6.64850106e-01 1.55753525e-01 1.81317917e-01] [8.35149894e-01 3.44246475e-01 6.81317917e-01] [8.44246475e-01 3.35149894e-01 8.18682083e-01] [6.55753525e-01 1.64850106e-01 3.18682083e-01] [8.35149894e-01 1.55753525e-01 5.68682083e-01] [6.64850106e-01 3.44246475e-01 6.86820831e-02] [3.44246475e-01 1.64850106e-01 3.18682083e-01] [1.55753525e-01 3.35149894e-01 8.18682083e-01] [3.35149894e-01 3.44246475e-01 6.86820831e-02] [1.64850106e-01 1.55753525e-01 5.68682083e-01] [1.55753525e-01 1.64850106e-01 4.31317917e-01] [3.44246475e-01 3.35149894e-01 9.31317917e-01] [1.64850106e-01 3.44246475e-01 6.81317917e-01] [3.35149894e-01 1.55753525e-01 1.81317917e-01]] cellpar = Cell([[9.913962771750109, -4.708127252245978e-37, 5.561981973918246e-38], [1.4985653456930215e-37, 9.913962771750107, -1.3057999744966745e-17], [6.228264072993188e-37, -2.175454712599109e-17, 21.697816701617324]]) forces = [[-7.82602824e-10 1.03624774e-28 1.71165593e-29] [ 7.82602824e-10 -1.40773278e-28 3.42331186e-29] [-3.12829506e-29 -7.82602824e-10 8.93858917e-28] [-3.12829506e-29 7.82602824e-10 -9.62325154e-28] [ 7.82602824e-10 -1.52504384e-28 -5.13496780e-29] [-7.82602824e-10 3.12829506e-29 6.84662373e-29] [ 1.18295933e-47 7.82602824e-10 -8.93858917e-28] [-1.18295933e-47 -7.82602824e-10 8.93858917e-28] [-7.82602824e-10 -1.43182350e-47 5.13496780e-29] [ 7.82602824e-10 -6.25659012e-29 3.42331186e-29] [-1.18295933e-47 -7.82602824e-10 8.93858917e-28] [ 1.18295933e-47 7.82602824e-10 -1.03079139e-27] [ 7.82602824e-10 -6.25659012e-29 -8.55827966e-29] [-7.82602824e-10 -6.25659012e-29 7.80169657e-47] [ 3.12829506e-29 7.82602824e-10 -8.59625798e-28] [ 3.12829506e-29 -7.82602824e-10 8.93858917e-28] [-1.47822053e-09 -1.47822053e-09 2.08394435e-27] [ 1.47822053e-09 1.47822053e-09 -1.98980327e-27] [ 1.47822053e-09 -1.47822053e-09 1.91277876e-27] [-1.47822053e-09 1.47822053e-09 -1.87854564e-27] [ 1.47822053e-09 -1.47822053e-09 1.94701188e-27] [-1.47822053e-09 1.47822053e-09 -2.08394435e-27] [-1.47822053e-09 -1.47822053e-09 2.01547811e-27] [ 1.47822053e-09 1.47822053e-09 -1.94701188e-27] [ 1.47822053e-09 1.47822053e-09 -1.91277876e-27] [-1.47822053e-09 -1.47822053e-09 1.94701188e-27] [-1.47822053e-09 1.47822053e-09 -1.94701188e-27] [ 1.47822053e-09 -1.47822053e-09 1.67314693e-27] [-1.47822053e-09 1.47822053e-09 -1.92989532e-27] [ 1.47822053e-09 -1.47822053e-09 1.94701188e-27] [ 1.47822053e-09 1.47822053e-09 -1.94701188e-27] [-1.47822053e-09 -1.47822053e-09 2.01547811e-27] [ 1.56414753e-29 -4.75326370e-08 -5.04567882e-08] [ 4.69244259e-29 4.75326370e-08 -5.04567882e-08] [ 4.75326370e-08 5.07138427e-26 -5.04567882e-08] [-4.75326370e-08 5.05261450e-26 -5.04567882e-08] [-8.60281141e-29 -4.75326370e-08 5.04567882e-08] [-4.69244259e-29 4.75326370e-08 5.04567882e-08] [-4.75326370e-08 -5.05574279e-26 5.04567882e-08] [ 4.75326370e-08 -5.06982012e-26 5.04567882e-08] [-4.75326370e-08 -5.06669183e-26 5.04567882e-08] [ 4.75326370e-08 -5.06512768e-26 5.04567882e-08] [ 4.75326370e-08 5.07920501e-26 -5.04567882e-08] [-4.75326370e-08 5.05574279e-26 -5.04567882e-08] [-1.56414753e-29 -4.75326370e-08 -5.04567882e-08] [ 7.82073765e-29 4.75326370e-08 -5.04567882e-08] [ 1.56414753e-29 -4.75326370e-08 5.04567882e-08] [-3.12829506e-29 4.75326370e-08 5.04567882e-08] [-6.25659012e-29 1.65119789e-08 5.07551919e-08] [ 3.12829506e-29 -1.65119789e-08 5.07551919e-08] [-1.65119789e-08 -5.08878948e-26 5.07551919e-08] [ 1.65119789e-08 -5.07940459e-26 5.07551919e-08] [-6.25659012e-29 1.65119789e-08 -5.07551919e-08] [-6.25659012e-29 -1.65119789e-08 -5.07551919e-08] [ 1.65119789e-08 5.10130266e-26 -5.07551919e-08] [-1.65119789e-08 5.08878948e-26 -5.07551919e-08] [ 1.65119789e-08 5.07940459e-26 -5.07551919e-08] [-1.65119789e-08 5.08253289e-26 -5.07551919e-08] [-1.65119789e-08 -5.09504607e-26 5.07551919e-08] [ 1.65119789e-08 -5.09504607e-26 5.07551919e-08] [-1.25131802e-28 1.65119789e-08 5.07551919e-08] [ 1.20731555e-45 -1.65119789e-08 5.07551919e-08] [-1.25131802e-28 1.65119789e-08 -5.07551919e-08] [-3.12829506e-29 -1.65119789e-08 -5.07551919e-08] [ 2.69764980e-09 -5.11775157e-09 -3.66772157e-08] [-2.69764980e-09 5.11775157e-09 -3.66772157e-08] [ 5.11775157e-09 2.69764980e-09 -3.66772157e-08] [-5.11775157e-09 -2.69764980e-09 -3.66772157e-08] [-2.69764980e-09 -5.11775157e-09 3.66772157e-08] [ 2.69764980e-09 5.11775157e-09 3.66772157e-08] [-5.11775157e-09 2.69764980e-09 3.66772157e-08] [ 5.11775157e-09 -2.69764980e-09 3.66772157e-08] [-2.69764980e-09 5.11775157e-09 3.66772157e-08] [ 2.69764980e-09 -5.11775157e-09 3.66772157e-08] [-5.11775157e-09 -2.69764980e-09 3.66772157e-08] [ 5.11775157e-09 2.69764980e-09 3.66772157e-08] [ 2.69764980e-09 5.11775157e-09 -3.66772157e-08] [-2.69764980e-09 -5.11775157e-09 -3.66772157e-08] [ 5.11775157e-09 -2.69764980e-09 -3.66772157e-08] [-5.11775157e-09 2.69764980e-09 -3.66772157e-08] [ 2.69764980e-09 -5.11775157e-09 -3.66772157e-08] [-2.69764980e-09 5.11775157e-09 -3.66772157e-08] [ 5.11775157e-09 2.69764980e-09 -3.66772157e-08] [-5.11775157e-09 -2.69764980e-09 -3.66772157e-08] [-2.69764980e-09 -5.11775157e-09 3.66772157e-08] [ 2.69764980e-09 5.11775157e-09 3.66772157e-08] [-5.11775157e-09 2.69764980e-09 3.66772157e-08] [ 5.11775157e-09 -2.69764980e-09 3.66772157e-08] [-2.69764980e-09 5.11775157e-09 3.66772157e-08] [ 2.69764980e-09 -5.11775157e-09 3.66772157e-08] [-5.11775157e-09 -2.69764980e-09 3.66772157e-08] [ 5.11775157e-09 2.69764980e-09 3.66772157e-08] [ 2.69764980e-09 5.11775157e-09 -3.66772157e-08] [-2.69764980e-09 -5.11775157e-09 -3.66772157e-08] [ 5.11775157e-09 -2.69764980e-09 -3.66772157e-08] [-5.11775157e-09 2.69764980e-09 -3.66772157e-08]] stress = [ 9.32537653e-10 9.32537653e-10 6.72819596e-10 -2.52271795e-25 -1.83361063e-33 6.87507094e-49] energy per atom = -13.581579519575078 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1