element(s): ['Al', 'Ca', 'O', 'Si'] AFLOW prototype label: A2B3C12D3_cI160_230_a_c_h_d Parameter names: ['a', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9655', '0.46199801', '0.955258', '0.15124291'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.125 0. 0.25 ] [0.96199801 0.455258 0.65124291] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[11.9655, 0, 0], [0, 11.9655, 0], [0, 0, 11.9655]] ========================================= Step Time Energy fmax BFGS: 0 22:04:25 -2277.543463 2.8035 BFGS: 1 22:04:26 -2284.349613 0.7323 BFGS: 2 22:04:27 -2284.879197 0.2114 BFGS: 3 22:04:28 -2284.926886 0.1138 BFGS: 4 22:04:30 -2284.945302 0.0205 BFGS: 5 22:04:31 -2284.947595 0.0172 BFGS: 6 22:04:33 -2284.947083 0.0066 BFGS: 7 22:04:36 -2284.949025 0.0066 BFGS: 8 22:04:38 -2284.947026 0.0068 BFGS: 9 22:04:42 -2284.947043 0.0068 BFGS: 10 22:04:45 -2284.948848 0.0064 BFGS: 11 22:04:48 -2284.940802 0.0062 BFGS: 12 22:04:51 -2284.940805 0.0070 BFGS: 13 22:04:53 -2284.940799 0.0045 BFGS: 14 22:04:55 -2284.940758 0.0006 BFGS: 15 22:04:57 -2284.940741 0.0001 BFGS: 16 22:05:02 -2284.940733 0.0000 BFGS: 17 22:05:04 -2284.942471 0.0001 BFGS: 18 22:05:07 -2284.940785 0.0001 BFGS: 19 22:05:09 -2284.940690 0.0000 BFGS: 20 22:05:10 -2284.940685 0.0000 BFGS: 21 22:05:11 -2284.940704 0.0000 BFGS: 22 22:05:13 -2284.942431 0.0001 BFGS: 23 22:05:14 -2284.942481 0.0001 BFGS: 24 22:05:17 -2284.940761 0.0000 BFGS: 25 22:05:18 -2284.940719 0.0000 BFGS: 26 22:05:19 -2284.940722 0.0000 BFGS: 27 22:05:21 -2284.940731 0.0000 BFGS: 28 22:05:22 -2284.942436 0.0001 BFGS: 29 22:05:24 -2284.940729 0.0000 BFGS: 30 22:05:25 -2284.940730 0.0000 BFGS: 31 22:05:27 -2284.940729 0.0000 BFGS: 32 22:05:29 -2284.940729 0.0000 BFGS: 33 22:05:30 -2284.940729 0.0000 BFGS: 34 22:05:32 -2284.940729 0.0000 BFGS: 35 22:05:33 -2284.942445 0.0001 BFGS: 36 22:05:35 -2284.940725 0.0000 BFGS: 37 22:05:35 -2284.942335 0.0001 BFGS: 38 22:05:37 -2284.940619 0.0000 BFGS: 39 22:05:38 -2284.940658 0.0000 BFGS: 40 22:05:39 -2284.940660 0.0000 BFGS: 41 22:05:40 -2284.940660 0.0000 BFGS: 42 22:05:41 -2284.940660 0.0000 BFGS: 43 22:05:42 -2284.940660 0.0000 BFGS: 44 22:05:44 -2284.940660 0.0000 BFGS: 45 22:05:45 -2284.940660 0.0000 BFGS: 46 22:05:46 -2284.940660 0.0000 BFGS: 47 22:05:48 -2284.940660 0.0000 BFGS: 48 22:05:49 -2284.940660 0.0000 BFGS: 49 22:05:50 -2284.940660 0.0000 BFGS: 50 22:05:51 -2284.940661 0.0000 BFGS: 51 22:05:53 -2284.940661 0.0000 BFGS: 52 22:05:54 -2284.940661 0.0000 BFGS: 53 22:05:55 -2284.940661 0.0000 BFGS: 54 22:05:55 -2284.940661 0.0000 BFGS: 55 22:05:57 -2284.940661 0.0000 BFGS: 56 22:05:59 -2284.942377 0.0001 BFGS: 57 22:05:59 -2284.940651 0.0000 BFGS: 58 22:06:00 -2284.940639 0.0000 BFGS: 59 22:06:01 -2284.940618 0.0000 BFGS: 60 22:06:02 -2284.940658 0.0000 BFGS: 61 22:06:03 -2284.940644 0.0000 BFGS: 62 22:06:04 -2284.940659 0.0000 BFGS: 63 22:06:06 -2284.940645 0.0000 BFGS: 64 22:06:07 -2284.940659 0.0000 BFGS: 65 22:06:08 -2284.940644 0.0000 BFGS: 66 22:06:09 -2284.940660 0.0000 BFGS: 67 22:06:11 -2284.940644 0.0000 BFGS: 68 22:06:12 -2284.940660 0.0000 BFGS: 69 22:06:13 -2284.940644 0.0000 BFGS: 70 22:06:14 -2284.940660 0.0000 BFGS: 71 22:06:15 -2284.940630 0.0000 BFGS: 72 22:06:16 -2284.940660 0.0000 BFGS: 73 22:06:17 -2284.940660 0.0000 BFGS: 74 22:06:18 -2284.940660 0.0000 BFGS: 75 22:06:19 -2284.940660 0.0000 BFGS: 76 22:06:20 -2284.940660 0.0000 BFGS: 77 22:06:22 -2284.940660 0.0000 BFGS: 78 22:06:23 -2284.940661 0.0000 BFGS: 79 22:06:24 -2284.940661 0.0000 BFGS: 80 22:06:25 -2284.940661 0.0000 BFGS: 81 22:06:26 -2284.942377 0.0001 BFGS: 82 22:06:27 -2284.940628 0.0000 BFGS: 83 22:06:28 -2284.940620 0.0000 BFGS: 84 22:06:29 -2284.940637 0.0000 BFGS: 85 22:06:30 -2284.940660 0.0000 BFGS: 86 22:06:31 -2284.940660 0.0000 BFGS: 87 22:06:32 -2284.940659 0.0000 BFGS: 88 22:06:33 -2284.942376 0.0001 BFGS: 89 22:06:34 -2284.942352 0.0001 BFGS: 90 22:06:35 -2284.940743 0.0001 BFGS: 91 22:06:36 -2284.940718 0.0000 BFGS: 92 22:06:38 -2284.940747 0.0000 BFGS: 93 22:06:39 -2284.940724 0.0000 BFGS: 94 22:06:41 -2284.940778 0.0000 BFGS: 95 22:06:42 -2284.940651 0.0000 BFGS: 96 22:06:43 -2284.940793 0.0000 BFGS: 97 22:06:44 -2284.940781 0.0000 BFGS: 98 22:06:46 -2284.940670 0.0000 BFGS: 99 22:06:47 -2284.940768 0.0000 BFGS: 100 22:06:48 -2284.940727 0.0000 BFGS: 101 22:06:49 -2284.940725 0.0000 BFGS: 102 22:06:50 -2284.940756 0.0000 BFGS: 103 22:06:51 -2284.940727 0.0000 BFGS: 104 22:06:52 -2284.940745 0.0000 BFGS: 105 22:06:54 -2284.940737 0.0000 BFGS: 106 22:06:55 -2284.940766 0.0000 BFGS: 107 22:06:56 -2284.942413 0.0001 BFGS: 108 22:06:56 -2284.940804 0.0000 BFGS: 109 22:06:57 -2284.940697 0.0000 BFGS: 110 22:06:58 -2284.940716 0.0000 BFGS: 111 22:06:59 -2284.940724 0.0000 BFGS: 112 22:07:00 -2284.940677 0.0000 BFGS: 113 22:07:01 -2284.940668 0.0000 BFGS: 114 22:07:02 -2284.940677 0.0000 BFGS: 115 22:07:03 -2284.940672 0.0000 BFGS: 116 22:07:03 -2284.940677 0.0000 BFGS: 117 22:07:04 -2284.940672 0.0000 BFGS: 118 22:07:05 -2284.940677 0.0000 BFGS: 119 22:07:06 -2284.940668 0.0000 BFGS: 120 22:07:07 -2284.940677 0.0000 BFGS: 121 22:07:09 -2284.940672 0.0000 BFGS: 122 22:07:10 -2284.940677 0.0000 BFGS: 123 22:07:10 -2284.940672 0.0000 BFGS: 124 22:07:12 -2284.940677 0.0000 BFGS: 125 22:07:13 -2284.940672 0.0000 BFGS: 126 22:07:14 -2284.942394 0.0001 BFGS: 127 22:07:15 -2284.940719 0.0000 BFGS: 128 22:07:17 -2284.940716 0.0000 BFGS: 129 22:07:18 -2284.942449 0.0001 BFGS: 130 22:07:19 -2284.940735 0.0000 BFGS: 131 22:07:20 -2284.940723 0.0000 BFGS: 132 22:07:21 -2284.940729 0.0000 BFGS: 133 22:07:23 -2284.940729 0.0000 BFGS: 134 22:07:24 -2284.940729 0.0000 BFGS: 135 22:07:25 -2284.940729 0.0000 BFGS: 136 22:07:25 -2284.940729 0.0000 BFGS: 137 22:07:26 -2284.940729 0.0000 BFGS: 138 22:07:28 -2284.940729 0.0000 BFGS: 139 22:07:29 -2284.940729 0.0000 BFGS: 140 22:07:29 -2284.940729 0.0000 BFGS: 141 22:07:31 -2284.942447 0.0001 BFGS: 142 22:07:32 -2284.940715 0.0000 BFGS: 143 22:07:33 -2284.940721 0.0000 BFGS: 144 22:07:34 -2284.940721 0.0000 BFGS: 145 22:07:35 -2284.940718 0.0000 BFGS: 146 22:07:36 -2284.940721 0.0000 BFGS: 147 22:07:38 -2284.942436 0.0001 BFGS: 148 22:07:38 -2284.940711 0.0000 BFGS: 149 22:07:39 -2284.942432 0.0001 BFGS: 150 22:07:40 -2284.942433 0.0001 BFGS: 151 22:07:41 -2284.940786 0.0003 BFGS: 152 22:07:41 -2284.940716 0.0001 BFGS: 153 22:07:42 -2284.940764 0.0000 BFGS: 154 22:07:43 -2284.940717 0.0000 BFGS: 155 22:07:43 -2284.940698 0.0000 BFGS: 156 22:07:45 -2284.940734 0.0000 BFGS: 157 22:07:45 -2284.940702 0.0000 BFGS: 158 22:07:46 -2284.940770 0.0000 BFGS: 159 22:07:46 -2284.940721 0.0000 BFGS: 160 22:07:47 -2284.940725 0.0000 BFGS: 161 22:07:48 -2284.940728 0.0000 BFGS: 162 22:07:49 -2284.940764 0.0000 BFGS: 163 22:07:50 -2284.940724 0.0000 BFGS: 164 22:07:52 -2284.940740 0.0000 BFGS: 165 22:07:53 -2284.942442 0.0001 BFGS: 166 22:07:54 -2284.940744 0.0000 BFGS: 167 22:07:56 -2284.940682 0.0000 BFGS: 168 22:07:58 -2284.940740 0.0000 BFGS: 169 22:07:59 -2284.940760 0.0000 BFGS: 170 22:08:01 -2284.940744 0.0000 BFGS: 171 22:08:03 -2284.940792 0.0000 BFGS: 172 22:08:04 -2284.940721 0.0000 BFGS: 173 22:08:05 -2284.940788 0.0000 BFGS: 174 22:08:07 -2284.940690 0.0000 BFGS: 175 22:08:07 -2284.940771 0.0000 BFGS: 176 22:08:08 -2284.940739 0.0000 BFGS: 177 22:08:09 -2284.942445 0.0001 BFGS: 178 22:08:10 -2284.940738 0.0000 BFGS: 179 22:08:11 -2284.940712 0.0000 BFGS: 180 22:08:11 -2284.940747 0.0000 BFGS: 181 22:08:12 -2284.940731 0.0000 BFGS: 182 22:08:12 -2284.940694 0.0000 BFGS: 183 22:08:13 -2284.940747 0.0000 BFGS: 184 22:08:14 -2284.940734 0.0000 BFGS: 185 22:08:15 -2284.940734 0.0000 BFGS: 186 22:08:16 -2284.940734 0.0000 BFGS: 187 22:08:17 -2284.940734 0.0000 BFGS: 188 22:08:18 -2284.940734 0.0000 BFGS: 189 22:08:19 -2284.940734 0.0000 BFGS: 190 22:08:19 -2284.940734 0.0000 BFGS: 191 22:08:20 -2284.940734 0.0000 BFGS: 192 22:08:21 -2284.942453 0.0001 BFGS: 193 22:08:22 -2284.940792 0.0000 BFGS: 194 22:08:23 -2284.940769 0.0000 BFGS: 195 22:08:23 -2284.940694 0.0000 BFGS: 196 22:08:24 -2284.940688 0.0000 BFGS: 197 22:08:25 -2284.942398 0.0001 BFGS: 198 22:08:27 -2284.940806 0.0000 BFGS: 199 22:08:28 -2284.940727 0.0000 BFGS: 200 22:08:30 -2284.940730 0.0000 BFGS: 201 22:08:30 -2284.940714 0.0000 BFGS: 202 22:08:31 -2284.942407 0.0001 BFGS: 203 22:08:32 -2284.940730 0.0000 BFGS: 204 22:08:32 -2284.940742 0.0000 BFGS: 205 22:08:33 -2284.940725 0.0000 BFGS: 206 22:08:34 -2284.940724 0.0000 BFGS: 207 22:08:35 -2284.940725 0.0000 BFGS: 208 22:08:36 -2284.940715 0.0000 BFGS: 209 22:08:37 -2284.940679 0.0000 BFGS: 210 22:08:38 -2284.940693 0.0000 BFGS: 211 22:08:39 -2284.940678 0.0000 BFGS: 212 22:08:40 -2284.940674 0.0000 BFGS: 213 22:08:41 -2284.940678 0.0000 BFGS: 214 22:08:42 -2284.942390 0.0001 BFGS: 215 22:08:43 -2284.942445 0.0001 BFGS: 216 22:08:44 -2284.940728 0.0000 BFGS: 217 22:08:45 -2284.940729 0.0000 BFGS: 218 22:08:46 -2284.940736 0.0000 BFGS: 219 22:08:47 -2284.940729 0.0000 BFGS: 220 22:08:49 -2284.940727 0.0000 BFGS: 221 22:08:49 -2284.940740 0.0000 BFGS: 222 22:08:50 -2284.940725 0.0000 BFGS: 223 22:08:52 -2284.940715 0.0000 BFGS: 224 22:08:53 -2284.940716 0.0000 BFGS: 225 22:08:54 -2284.940726 0.0000 BFGS: 226 22:08:55 -2284.942425 0.0001 BFGS: 227 22:08:56 -2284.942445 0.0001 BFGS: 228 22:08:57 -2284.940736 0.0000 BFGS: 229 22:08:58 -2284.940739 0.0000 BFGS: 230 22:08:59 -2284.940729 0.0000 BFGS: 231 22:09:01 -2284.942447 0.0001 BFGS: 232 22:09:02 -2284.940729 0.0000 BFGS: 233 22:09:03 -2284.940732 0.0000 BFGS: 234 22:09:03 -2284.940732 0.0000 BFGS: 235 22:09:04 -2284.940732 0.0000 BFGS: 236 22:09:05 -2284.940732 0.0000 BFGS: 237 22:09:05 -2284.940732 0.0000 BFGS: 238 22:09:06 -2284.940743 0.0000 BFGS: 239 22:09:06 -2284.942438 0.0001 BFGS: 240 22:09:07 -2284.940729 0.0000 BFGS: 241 22:09:08 -2284.940729 0.0000 BFGS: 242 22:09:08 -2284.942447 0.0001 BFGS: 243 22:09:09 -2284.940729 0.0000 BFGS: 244 22:09:10 -2284.940730 0.0000 BFGS: 245 22:09:12 -2284.942448 0.0001 BFGS: 246 22:09:13 -2284.940728 0.0000 BFGS: 247 22:09:14 -2284.940728 0.0000 BFGS: 248 22:09:15 -2284.940728 0.0000 BFGS: 249 22:09:16 -2284.940728 0.0000 BFGS: 250 22:09:17 -2284.940728 0.0000 BFGS: 251 22:09:17 -2284.940728 0.0000 BFGS: 252 22:09:18 -2284.940728 0.0000 BFGS: 253 22:09:19 -2284.940728 0.0000 BFGS: 254 22:09:20 -2284.942446 0.0001 BFGS: 255 22:09:21 -2284.940729 0.0000 BFGS: 256 22:09:23 -2284.942442 0.0001 BFGS: 257 22:09:24 -2284.940710 0.0000 BFGS: 258 22:09:24 -2284.940737 0.0000 BFGS: 259 22:09:25 -2284.940706 0.0000 BFGS: 260 22:09:26 -2284.942456 0.0001 BFGS: 261 22:09:26 -2284.940725 0.0000 BFGS: 262 22:09:27 -2284.940720 0.0000 BFGS: 263 22:09:27 -2284.940718 0.0000 BFGS: 264 22:09:27 -2284.940721 0.0000 BFGS: 265 22:09:28 -2284.940718 0.0000 BFGS: 266 22:09:29 -2284.940721 0.0000 BFGS: 267 22:09:30 -2284.940718 0.0000 BFGS: 268 22:09:31 -2284.940718 0.0000 BFGS: 269 22:09:32 -2284.942439 0.0001 BFGS: 270 22:09:32 -2284.940763 0.0000 BFGS: 271 22:09:33 -2284.940707 0.0000 BFGS: 272 22:09:34 -2284.940725 0.0000 BFGS: 273 22:09:35 -2284.940716 0.0000 BFGS: 274 22:09:36 -2284.940715 0.0000 BFGS: 275 22:09:37 -2284.940716 0.0000 BFGS: 276 22:09:38 -2284.940715 0.0000 BFGS: 277 22:09:40 -2284.940716 0.0000 BFGS: 278 22:09:40 -2284.942433 0.0001 BFGS: 279 22:09:41 -2284.942487 0.0001 BFGS: 280 22:09:43 -2284.940712 0.0000 BFGS: 281 22:09:43 -2284.940730 0.0000 BFGS: 282 22:09:44 -2284.942390 0.0001 BFGS: 283 22:09:45 -2284.940734 0.0000 BFGS: 284 22:09:47 -2284.940699 0.0000 BFGS: 285 22:09:48 -2284.940723 0.0000 BFGS: 286 22:09:49 -2284.940702 0.0000 BFGS: 287 22:09:50 -2284.940723 0.0000 BFGS: 288 22:09:51 -2284.940702 0.0000 BFGS: 289 22:09:52 -2284.940723 0.0000 BFGS: 290 22:09:54 -2284.940702 0.0000 BFGS: 291 22:09:55 -2284.940723 0.0000 BFGS: 292 22:09:58 -2284.940702 0.0000 BFGS: 293 22:10:02 -2284.942440 0.0001 BFGS: 294 22:10:03 -2284.942448 0.0001 BFGS: 295 22:10:05 -2284.942448 0.0001 BFGS: 296 22:10:09 -2284.940729 0.0000 BFGS: 297 22:10:11 -2284.940716 0.0000 BFGS: 298 22:10:13 -2284.940727 0.0000 BFGS: 299 22:10:15 -2284.940727 0.0000 BFGS: 300 22:10:18 -2284.942456 0.0001 BFGS: 301 22:10:19 -2284.940724 0.0000 BFGS: 302 22:10:22 -2284.940724 0.0000 BFGS: 303 22:10:24 -2284.940732 0.0000 BFGS: 304 22:10:25 -2284.940724 0.0000 BFGS: 305 22:10:28 -2284.940733 0.0000 BFGS: 306 22:10:29 -2284.940725 0.0000 BFGS: 307 22:10:30 -2284.940733 0.0000 BFGS: 308 22:10:32 -2284.940725 0.0000 BFGS: 309 22:10:33 -2284.940733 0.0000 BFGS: 310 22:10:35 -2284.940725 0.0000 BFGS: 311 22:10:36 -2284.940733 0.0000 BFGS: 312 22:10:37 -2284.942442 0.0001 BFGS: 313 22:10:39 -2284.940716 0.0000 BFGS: 314 22:10:40 -2284.940744 0.0000 BFGS: 315 22:10:41 -2284.940744 0.0000 BFGS: 316 22:10:42 -2284.942462 0.0001 BFGS: 317 22:10:42 -2284.940751 0.0000 BFGS: 318 22:10:43 -2284.940751 0.0000 BFGS: 319 22:10:44 -2284.940750 0.0000 BFGS: 320 22:10:45 -2284.940744 0.0000 BFGS: 321 22:10:47 -2284.940743 0.0000 BFGS: 322 22:10:48 -2284.942461 0.0001 BFGS: 323 22:10:49 -2284.940750 0.0000 BFGS: 324 22:10:50 -2284.940750 0.0000 BFGS: 325 22:10:51 -2284.940750 0.0000 BFGS: 326 22:10:53 -2284.940750 0.0000 BFGS: 327 22:10:53 -2284.942469 0.0001 BFGS: 328 22:10:55 -2284.942461 0.0001 BFGS: 329 22:10:56 -2284.940743 0.0000 BFGS: 330 22:10:57 -2284.940727 0.0000 BFGS: 331 22:10:59 -2284.942412 0.0001 BFGS: 332 22:10:59 -2284.940663 0.0000 BFGS: 333 22:10:59 -2284.942377 0.0001 BFGS: 334 22:11:00 -2284.940686 0.0000 BFGS: 335 22:11:01 -2284.940675 0.0000 BFGS: 336 22:11:03 -2284.940707 0.0000 BFGS: 337 22:11:04 -2284.940746 0.0000 BFGS: 338 22:11:05 -2284.940660 0.0000 BFGS: 339 22:11:07 -2284.940708 0.0000 BFGS: 340 22:11:08 -2284.940729 0.0000 BFGS: 341 22:11:09 -2284.940794 0.0000 BFGS: 342 22:11:10 -2284.940704 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0.0000 BFGS: 9860 00:25:37 -2284.940781 0.0000 BFGS: 9861 00:25:37 -2284.942502 0.0001 BFGS: 9862 00:25:38 -2284.940778 0.0000 BFGS: 9863 00:25:38 -2284.940768 0.0000 BFGS: 9864 00:25:38 -2284.940767 0.0000 BFGS: 9865 00:25:38 -2284.940769 0.0000 BFGS: 9866 00:25:38 -2284.940768 0.0000 BFGS: 9867 00:25:38 -2284.942485 0.0001 BFGS: 9868 00:25:38 -2284.940773 0.0000 BFGS: 9869 00:25:39 -2284.940768 0.0000 BFGS: 9870 00:25:39 -2284.940770 0.0000 BFGS: 9871 00:25:39 -2284.940769 0.0000 BFGS: 9872 00:25:39 -2284.942486 0.0001 BFGS: 9873 00:25:39 -2284.940775 0.0000 BFGS: 9874 00:25:39 -2284.940778 0.0000 BFGS: 9875 00:25:39 -2284.940766 0.0000 BFGS: 9876 00:25:39 -2284.942487 0.0001 BFGS: 9877 00:25:40 -2284.940747 0.0000 BFGS: 9878 00:25:40 -2284.940776 0.0000 BFGS: 9879 00:25:40 -2284.940779 0.0000 BFGS: 9880 00:25:40 -2284.940767 0.0000 BFGS: 9881 00:25:40 -2284.940770 0.0000 BFGS: 9882 00:25:40 -2284.940769 0.0000 BFGS: 9883 00:25:40 -2284.940768 0.0000 BFGS: 9884 00:25:41 -2284.940767 0.0000 BFGS: 9885 00:25:41 -2284.940766 0.0000 BFGS: 9886 00:25:41 -2284.940779 0.0000 BFGS: 9887 00:25:41 -2284.940779 0.0000 BFGS: 9888 00:25:42 -2284.940769 0.0000 BFGS: 9889 00:25:42 -2284.940769 0.0000 BFGS: 9890 00:25:43 -2284.940768 0.0000 BFGS: 9891 00:25:43 -2284.940768 0.0000 BFGS: 9892 00:25:43 -2284.940767 0.0000 BFGS: 9893 00:25:43 -2284.942494 0.0001 BFGS: 9894 00:25:43 -2284.940772 0.0000 BFGS: 9895 00:25:43 -2284.940771 0.0000 BFGS: 9896 00:25:44 -2284.942488 0.0001 BFGS: 9897 00:25:44 -2284.940778 0.0000 BFGS: 9898 00:25:44 -2284.940783 0.0000 BFGS: 9899 00:25:45 -2284.940782 0.0000 BFGS: 9900 00:25:45 -2284.940781 0.0000 BFGS: 9901 00:25:46 -2284.940771 0.0000 BFGS: 9902 00:25:46 -2284.940770 0.0000 BFGS: 9903 00:25:46 -2284.940770 0.0000 BFGS: 9904 00:25:47 -2284.940769 0.0000 BFGS: 9905 00:25:47 -2284.940768 0.0000 BFGS: 9906 00:25:47 -2284.940767 0.0000 BFGS: 9907 00:25:47 -2284.940776 0.0000 BFGS: 9908 00:25:47 -2284.940775 0.0000 BFGS: 9909 00:25:47 -2284.942493 0.0001 BFGS: 9910 00:25:48 -2284.940771 0.0000 BFGS: 9911 00:25:48 -2284.940770 0.0000 BFGS: 9912 00:25:48 -2284.940769 0.0000 BFGS: 9913 00:25:48 -2284.940768 0.0000 BFGS: 9914 00:25:48 -2284.940767 0.0000 BFGS: 9915 00:25:48 -2284.940776 0.0000 BFGS: 9916 00:25:48 -2284.940775 0.0000 BFGS: 9917 00:25:48 -2284.940774 0.0000 BFGS: 9918 00:25:49 -2284.940758 0.0000 BFGS: 9919 00:25:49 -2284.940757 0.0000 BFGS: 9920 00:25:49 -2284.940757 0.0000 BFGS: 9921 00:25:49 -2284.940756 0.0000 BFGS: 9922 00:25:49 -2284.940756 0.0000 BFGS: 9923 00:25:49 -2284.940755 0.0000 BFGS: 9924 00:25:50 -2284.940754 0.0000 BFGS: 9925 00:25:50 -2284.940757 0.0000 BFGS: 9926 00:25:50 -2284.940720 0.0000 BFGS: 9927 00:25:50 -2284.940719 0.0000 BFGS: 9928 00:25:50 -2284.940720 0.0000 BFGS: 9929 00:25:50 -2284.940711 0.0000 BFGS: 9930 00:25:51 -2284.942437 0.0001 BFGS: 9931 00:25:51 -2284.942489 0.0001 BFGS: 9932 00:25:51 -2284.940773 0.0000 BFGS: 9933 00:25:51 -2284.940778 0.0000 BFGS: 9934 00:25:51 -2284.940777 0.0000 BFGS: 9935 00:25:51 -2284.940776 0.0000 BFGS: 9936 00:25:51 -2284.940775 0.0000 BFGS: 9937 00:25:52 -2284.942493 0.0001 BFGS: 9938 00:25:52 -2284.942489 0.0001 BFGS: 9939 00:25:52 -2284.940779 0.0000 BFGS: 9940 00:25:52 -2284.942498 0.0001 BFGS: 9941 00:25:52 -2284.942496 0.0001 BFGS: 9942 00:25:52 -2284.940648 0.0000 BFGS: 9943 00:25:52 -2284.940764 0.0000 BFGS: 9944 00:25:53 -2284.940762 0.0000 BFGS: 9945 00:25:53 -2284.940786 0.0000 BFGS: 9946 00:25:53 -2284.940774 0.0000 BFGS: 9947 00:26:03 -2284.940768 0.0000 BFGS: 9948 00:26:03 -2284.942488 0.0001 BFGS: 9949 00:26:04 -2284.940750 0.0000 BFGS: 9950 00:26:04 -2284.940786 0.0000 BFGS: 9951 00:26:04 -2284.940774 0.0000 BFGS: 9952 00:26:05 -2284.940768 0.0000 BFGS: 9953 00:26:05 -2284.942488 0.0001 BFGS: 9954 00:26:05 -2284.940750 0.0000 BFGS: 9955 00:26:05 -2284.942504 0.0001 BFGS: 9956 00:26:05 -2284.940647 0.0000 BFGS: 9957 00:26:05 -2284.940667 0.0000 BFGS: 9958 00:26:05 -2284.940766 0.0000 BFGS: 9959 00:26:06 -2284.940788 0.0000 BFGS: 9960 00:26:06 -2284.942503 0.0001 BFGS: 9961 00:26:06 -2284.940647 0.0000 BFGS: 9962 00:26:06 -2284.940666 0.0000 BFGS: 9963 00:26:06 -2284.940763 0.0000 BFGS: 9964 00:26:06 -2284.940788 0.0000 BFGS: 9965 00:26:06 -2284.940785 0.0000 BFGS: 9966 00:26:06 -2284.942486 0.0001 BFGS: 9967 00:26:06 -2284.940750 0.0000 BFGS: 9968 00:26:06 -2284.940762 0.0000 BFGS: 9969 00:26:07 -2284.940787 0.0000 BFGS: 9970 00:26:07 -2284.940774 0.0000 BFGS: 9971 00:26:07 -2284.940768 0.0000 BFGS: 9972 00:26:07 -2284.940770 0.0000 BFGS: 9973 00:26:07 -2284.942487 0.0001 BFGS: 9974 00:26:08 -2284.940770 0.0000 BFGS: 9975 00:26:08 -2284.940775 0.0000 BFGS: 9976 00:26:08 -2284.940769 0.0000 BFGS: 9977 00:26:08 -2284.940767 0.0000 BFGS: 9978 00:26:08 -2284.940769 0.0000 BFGS: 9979 00:26:08 -2284.940768 0.0000 BFGS: 9980 00:26:09 -2284.940767 0.0000 BFGS: 9981 00:26:09 -2284.940766 0.0000 BFGS: 9982 00:26:09 -2284.940779 0.0000 BFGS: 9983 00:26:09 -2284.940779 0.0000 BFGS: 9984 00:26:10 -2284.940770 0.0000 BFGS: 9985 00:26:10 -2284.940769 0.0000 BFGS: 9986 00:26:10 -2284.940769 0.0000 BFGS: 9987 00:26:10 -2284.940768 0.0000 BFGS: 9988 00:26:10 -2284.940767 0.0000 BFGS: 9989 00:26:10 -2284.940776 0.0000 BFGS: 9990 00:26:10 -2284.940775 0.0000 BFGS: 9991 00:26:11 -2284.940774 0.0000 BFGS: 9992 00:26:11 -2284.940758 0.0000 BFGS: 9993 00:26:11 -2284.940757 0.0000 BFGS: 9994 00:26:11 -2284.940757 0.0000 BFGS: 9995 00:26:11 -2284.940757 0.0000 BFGS: 9996 00:26:11 -2284.940756 0.0000 BFGS: 9997 00:26:11 -2284.940755 0.0000 BFGS: 9998 00:26:12 -2284.940755 0.0000 BFGS: 9999 00:26:12 -2284.942474 0.0001 BFGS: 10000 00:26:12 -2284.940776 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.8490113628269904e-06 eV/Angstrom Maximum stress component: 1.6754907918185957e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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', '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'] basis = [[0.00000000e+00 0.00000000e+00 8.65898103e-31] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.99556252e-30] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 1.97296515e-30] [5.00000000e-01 0.00000000e+00 9.21108095e-31] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [1.25000000e-01 0.00000000e+00 2.50000000e-01] [3.75000000e-01 0.00000000e+00 7.50000000e-01] [8.75000000e-01 5.00000000e-01 2.50000000e-01] [6.25000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.25000000e-01 0.00000000e+00] [7.50000000e-01 3.75000000e-01 2.70062491e-30] [2.50000000e-01 8.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 1.25000000e-01] [4.30124362e-32 7.50000000e-01 3.75000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [8.75000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 5.00000000e-01 7.50000000e-01] [3.75000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.75000000e-01 1.42826844e-30] [2.50000000e-01 6.25000000e-01 1.77332652e-30] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 8.75000000e-01] [4.87722499e-30 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [9.58013384e-01 4.57011128e-01 6.52770485e-01] [5.41986616e-01 5.42988872e-01 1.52770485e-01] [4.19866159e-02 9.57011128e-01 8.47229515e-01] [4.58013384e-01 4.29888719e-02 3.47229515e-01] [6.52770485e-01 9.58013384e-01 4.57011128e-01] [1.52770485e-01 5.41986616e-01 5.42988872e-01] [8.47229515e-01 4.19866159e-02 9.57011128e-01] [3.47229515e-01 4.58013384e-01 4.29888719e-02] [4.57011128e-01 6.52770485e-01 9.58013384e-01] [5.42988872e-01 1.52770485e-01 5.41986616e-01] [9.57011128e-01 8.47229515e-01 4.19866159e-02] [4.29888719e-02 3.47229515e-01 4.58013384e-01] [2.07011128e-01 2.08013384e-01 5.97229515e-01] [2.92988872e-01 7.91986616e-01 9.72295153e-02] [7.07011128e-01 2.91986616e-01 4.02770485e-01] [7.92988872e-01 7.08013384e-01 9.02770485e-01] [7.08013384e-01 9.02770485e-01 7.92988872e-01] [2.91986616e-01 4.02770485e-01 7.07011128e-01] [7.91986616e-01 9.72295153e-02 2.92988872e-01] [2.08013384e-01 5.97229515e-01 2.07011128e-01] [4.02770485e-01 7.07011128e-01 2.91986616e-01] [9.02770485e-01 7.92988872e-01 7.08013384e-01] [5.97229515e-01 2.07011128e-01 2.08013384e-01] [9.72295153e-02 2.92988872e-01 7.91986616e-01] [4.58013384e-01 9.57011128e-01 1.52770485e-01] [4.19866159e-02 4.29888719e-02 6.52770485e-01] [5.41986616e-01 4.57011128e-01 3.47229515e-01] [9.58013384e-01 5.42988872e-01 8.47229515e-01] [1.52770485e-01 4.58013384e-01 9.57011128e-01] [6.52770485e-01 4.19866159e-02 4.29888719e-02] [3.47229515e-01 5.41986616e-01 4.57011128e-01] [8.47229515e-01 9.58013384e-01 5.42988872e-01] [9.57011128e-01 1.52770485e-01 4.58013384e-01] [4.29888719e-02 6.52770485e-01 4.19866159e-02] [4.57011128e-01 3.47229515e-01 5.41986616e-01] [5.42988872e-01 8.47229515e-01 9.58013384e-01] [7.07011128e-01 7.08013384e-01 9.72295153e-02] [7.92988872e-01 2.91986616e-01 5.97229515e-01] [2.07011128e-01 7.91986616e-01 9.02770485e-01] [2.92988872e-01 2.08013384e-01 4.02770485e-01] [2.08013384e-01 4.02770485e-01 2.92988872e-01] [7.91986616e-01 9.02770485e-01 2.07011128e-01] [2.91986616e-01 5.97229515e-01 7.92988872e-01] [7.08013384e-01 9.72295153e-02 7.07011128e-01] [9.02770485e-01 2.07011128e-01 7.91986616e-01] [4.02770485e-01 2.92988872e-01 2.08013384e-01] [9.72295153e-02 7.07011128e-01 7.08013384e-01] [5.97229515e-01 7.92988872e-01 2.91986616e-01] [4.19866159e-02 5.42988872e-01 3.47229515e-01] [4.58013384e-01 4.57011128e-01 8.47229515e-01] [9.58013384e-01 4.29888719e-02 1.52770485e-01] [5.41986616e-01 9.57011128e-01 6.52770485e-01] [3.47229515e-01 4.19866159e-02 5.42988872e-01] [8.47229515e-01 4.58013384e-01 4.57011128e-01] [1.52770485e-01 9.58013384e-01 4.29888719e-02] [6.52770485e-01 5.41986616e-01 9.57011128e-01] [5.42988872e-01 3.47229515e-01 4.19866159e-02] [4.57011128e-01 8.47229515e-01 4.58013384e-01] [4.29888719e-02 1.52770485e-01 9.58013384e-01] [9.57011128e-01 6.52770485e-01 5.41986616e-01] [2.92988872e-01 2.91986616e-01 9.02770485e-01] [2.07011128e-01 7.08013384e-01 4.02770485e-01] [7.92988872e-01 2.08013384e-01 9.72295153e-02] [7.07011128e-01 7.91986616e-01 5.97229515e-01] [7.91986616e-01 5.97229515e-01 7.07011128e-01] [2.08013384e-01 9.72295153e-02 7.92988872e-01] [7.08013384e-01 4.02770485e-01 2.07011128e-01] [2.91986616e-01 9.02770485e-01 2.92988872e-01] [9.72295153e-02 7.92988872e-01 2.08013384e-01] [5.97229515e-01 7.07011128e-01 7.91986616e-01] [9.02770485e-01 2.92988872e-01 2.91986616e-01] [4.02770485e-01 2.07011128e-01 7.08013384e-01] [5.41986616e-01 4.29888719e-02 8.47229515e-01] [9.58013384e-01 9.57011128e-01 3.47229515e-01] [4.58013384e-01 5.42988872e-01 6.52770485e-01] [4.19866159e-02 4.57011128e-01 1.52770485e-01] [8.47229515e-01 5.41986616e-01 4.29888719e-02] [3.47229515e-01 9.58013384e-01 9.57011128e-01] [6.52770485e-01 4.58013384e-01 5.42988872e-01] [1.52770485e-01 4.19866159e-02 4.57011128e-01] [4.29888719e-02 8.47229515e-01 5.41986616e-01] [9.57011128e-01 3.47229515e-01 9.58013384e-01] [5.42988872e-01 6.52770485e-01 4.58013384e-01] [4.57011128e-01 1.52770485e-01 4.19866159e-02] [7.92988872e-01 7.91986616e-01 4.02770485e-01] [7.07011128e-01 2.08013384e-01 9.02770485e-01] [2.92988872e-01 7.08013384e-01 5.97229515e-01] [2.07011128e-01 2.91986616e-01 9.72295153e-02] [2.91986616e-01 9.72295153e-02 2.07011128e-01] [7.08013384e-01 5.97229515e-01 2.92988872e-01] [2.08013384e-01 9.02770485e-01 7.07011128e-01] [7.91986616e-01 4.02770485e-01 7.92988872e-01] [5.97229515e-01 2.92988872e-01 7.08013384e-01] [9.72295153e-02 2.07011128e-01 2.91986616e-01] [4.02770485e-01 7.92988872e-01 7.91986616e-01] [9.02770485e-01 7.07011128e-01 2.08013384e-01] [3.75000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 7.67453240e-30] [7.50000000e-01 1.25000000e-01 1.38608304e-31] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.75000000e-01] [2.81429723e-30 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.48602760e-29] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 0.00000000e+00] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 0.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 0.00000000e+00 7.50000000e-01] [2.65367467e-30 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [2.55570904e-30 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[11.967251840497253, -3.5445565225508585e-32, -1.340286629692435e-31], [-2.2173693575335485e-31, 11.967251840497253, 3.795281673555585e-21], [1.3402931564698203e-31, 3.795281673337782e-21, 11.967251840497253]]) forces = [[-9.53883563e-30 -1.25873295e-29 -2.20278266e-29] [ 9.44049712e-30 3.93354047e-30 1.21939754e-29] [ 5.90031070e-31 8.65378903e-30 1.09155748e-29] [-1.10139133e-29 1.03255437e-29 1.41607457e-29] [ 2.20278266e-29 6.98588178e-51 2.20278266e-29] [ 1.57341619e-30 1.02272052e-29 3.24344511e-51] [-6.29366475e-30 1.99596622e-51 6.29366475e-30] [-1.28469055e-61 5.50695665e-30 -2.36012428e-30] [-1.57341619e-30 9.24382010e-30 8.06375796e-30] [-1.96677023e-31 9.83385117e-30 1.57341619e-30] [ 1.40325044e-61 -4.72024856e-30 4.72024856e-30] [-1.57341619e-30 1.49474538e-29 -1.96677023e-30] [ 3.93668891e-61 -9.83385117e-30 1.88809942e-29] [-1.58595731e-61 -4.49092400e-51 -1.41607457e-29] [-1.10139133e-29 9.44049712e-30 3.14683237e-30] [-7.86708093e-30 6.29366475e-30 -1.25873295e-29] [-4.22360692e-22 5.50695665e-30 3.54018642e-30] [-2.11180346e-22 2.45846279e-32 -3.14683237e-30] [ 6.33541037e-22 -5.99864921e-30 6.29366475e-30] [-4.22360692e-22 -2.36012428e-30 -6.29366475e-30] [ 3.14683237e-30 -6.33541037e-22 3.44184791e-30] [-3.14683237e-30 8.44721383e-22 -3.93354047e-31] [-3.91288531e-54 2.11180346e-22 -8.65378903e-30] [-4.32689451e-30 -4.22360692e-22 -8.55545051e-30] [-7.86708093e-31 3.14683237e-30 -4.22360692e-22] [-3.34350940e-30 -5.50695665e-30 -8.44721383e-22] [-1.47016075e-29 6.29366475e-30 -2.11180346e-22] [-1.14072674e-29 -2.36012428e-30 -4.22360692e-22] [ 4.22360692e-22 3.14683237e-30 6.29366475e-30] [-6.33541037e-22 4.13021749e-30 1.31694825e-51] [ 2.11180346e-22 7.86708093e-31 3.14683237e-30] [ 4.22360692e-22 1.18006214e-30 -5.50695665e-30] [ 1.10139133e-29 8.44721383e-22 2.16344726e-30] [ 3.91288525e-54 -2.11180346e-22 3.14683237e-30] [ 2.75347833e-30 4.22360692e-22 -7.86708093e-31] [-6.29366475e-30 6.33541037e-22 6.68701879e-30] [ 4.73030208e-54 -8.26043498e-30 4.22360692e-22] [ 3.73686344e-30 -2.00920539e-43 -6.33541037e-22] [ 1.96677023e-31 3.14683237e-30 9.97983112e-52] [ 7.86708093e-31 6.29366475e-30 4.22360692e-22] [-1.45250208e-06 4.86656179e-07 1.84901136e-06] [ 1.45250208e-06 -4.86656179e-07 1.84901136e-06] [ 1.45250208e-06 4.86656179e-07 -1.84901136e-06] [-1.45250208e-06 -4.86656179e-07 -1.84901136e-06] [ 1.84901136e-06 -1.45250208e-06 4.86656179e-07] [ 1.84901136e-06 1.45250208e-06 -4.86656179e-07] [-1.84901136e-06 1.45250208e-06 4.86656179e-07] [-1.84901136e-06 -1.45250208e-06 -4.86656179e-07] [ 4.86656179e-07 1.84901136e-06 -1.45250208e-06] [-4.86656179e-07 1.84901136e-06 1.45250208e-06] [ 4.86656179e-07 -1.84901136e-06 1.45250208e-06] [-4.86656179e-07 -1.84901136e-06 -1.45250208e-06] [ 4.86656179e-07 -1.45250208e-06 -1.84901136e-06] [-4.86656179e-07 1.45250208e-06 -1.84901136e-06] [ 4.86656179e-07 1.45250208e-06 1.84901136e-06] [-4.86656179e-07 -1.45250208e-06 1.84901136e-06] [-1.45250208e-06 1.84901136e-06 -4.86656179e-07] [ 1.45250208e-06 1.84901136e-06 4.86656179e-07] [ 1.45250208e-06 -1.84901136e-06 -4.86656179e-07] [-1.45250208e-06 -1.84901136e-06 4.86656179e-07] [ 1.84901136e-06 4.86656179e-07 1.45250208e-06] [ 1.84901136e-06 -4.86656179e-07 -1.45250208e-06] [-1.84901136e-06 4.86656179e-07 -1.45250208e-06] [-1.84901136e-06 -4.86656179e-07 1.45250208e-06] [-1.45250208e-06 4.86656179e-07 1.84901136e-06] [ 1.45250208e-06 -4.86656179e-07 1.84901136e-06] [ 1.45250208e-06 4.86656179e-07 -1.84901136e-06] [-1.45250208e-06 -4.86656179e-07 -1.84901136e-06] [ 1.84901136e-06 -1.45250208e-06 4.86656179e-07] [ 1.84901136e-06 1.45250208e-06 -4.86656179e-07] [-1.84901136e-06 1.45250208e-06 4.86656179e-07] [-1.84901136e-06 -1.45250208e-06 -4.86656179e-07] [ 4.86656179e-07 1.84901136e-06 -1.45250208e-06] [-4.86656179e-07 1.84901136e-06 1.45250208e-06] [ 4.86656179e-07 -1.84901136e-06 1.45250208e-06] [-4.86656179e-07 -1.84901136e-06 -1.45250208e-06] [ 4.86656179e-07 -1.45250208e-06 -1.84901136e-06] [-4.86656179e-07 1.45250208e-06 -1.84901136e-06] [ 4.86656179e-07 1.45250208e-06 1.84901136e-06] [-4.86656179e-07 -1.45250208e-06 1.84901136e-06] [-1.45250208e-06 1.84901136e-06 -4.86656179e-07] [ 1.45250208e-06 1.84901136e-06 4.86656179e-07] [ 1.45250208e-06 -1.84901136e-06 -4.86656179e-07] [-1.45250208e-06 -1.84901136e-06 4.86656179e-07] [ 1.84901136e-06 4.86656179e-07 1.45250208e-06] [ 1.84901136e-06 -4.86656179e-07 -1.45250208e-06] [-1.84901136e-06 4.86656179e-07 -1.45250208e-06] [-1.84901136e-06 -4.86656179e-07 1.45250208e-06] [ 1.45250208e-06 -4.86656179e-07 -1.84901136e-06] [-1.45250208e-06 4.86656179e-07 -1.84901136e-06] [-1.45250208e-06 -4.86656179e-07 1.84901136e-06] [ 1.45250208e-06 4.86656179e-07 1.84901136e-06] [-1.84901136e-06 1.45250208e-06 -4.86656179e-07] [-1.84901136e-06 -1.45250208e-06 4.86656179e-07] [ 1.84901136e-06 -1.45250208e-06 -4.86656179e-07] [ 1.84901136e-06 1.45250208e-06 4.86656179e-07] [-4.86656179e-07 -1.84901136e-06 1.45250208e-06] [ 4.86656179e-07 -1.84901136e-06 -1.45250208e-06] [-4.86656179e-07 1.84901136e-06 -1.45250208e-06] [ 4.86656179e-07 1.84901136e-06 1.45250208e-06] [-4.86656179e-07 1.45250208e-06 1.84901136e-06] [ 4.86656179e-07 -1.45250208e-06 1.84901136e-06] [-4.86656179e-07 -1.45250208e-06 -1.84901136e-06] [ 4.86656179e-07 1.45250208e-06 -1.84901136e-06] [ 1.45250208e-06 -1.84901136e-06 4.86656179e-07] [-1.45250208e-06 -1.84901136e-06 -4.86656179e-07] [-1.45250208e-06 1.84901136e-06 4.86656179e-07] [ 1.45250208e-06 1.84901136e-06 -4.86656179e-07] [-1.84901136e-06 -4.86656179e-07 -1.45250208e-06] [-1.84901136e-06 4.86656179e-07 1.45250208e-06] [ 1.84901136e-06 -4.86656179e-07 1.45250208e-06] [ 1.84901136e-06 4.86656179e-07 -1.45250208e-06] [ 1.45250208e-06 -4.86656179e-07 -1.84901136e-06] [-1.45250208e-06 4.86656179e-07 -1.84901136e-06] [-1.45250208e-06 -4.86656179e-07 1.84901136e-06] [ 1.45250208e-06 4.86656179e-07 1.84901136e-06] [-1.84901136e-06 1.45250208e-06 -4.86656179e-07] [-1.84901136e-06 -1.45250208e-06 4.86656179e-07] [ 1.84901136e-06 -1.45250208e-06 -4.86656179e-07] [ 1.84901136e-06 1.45250208e-06 4.86656179e-07] [-4.86656179e-07 -1.84901136e-06 1.45250208e-06] [ 4.86656179e-07 -1.84901136e-06 -1.45250208e-06] [-4.86656179e-07 1.84901136e-06 -1.45250208e-06] [ 4.86656179e-07 1.84901136e-06 1.45250208e-06] [-4.86656179e-07 1.45250208e-06 1.84901136e-06] [ 4.86656179e-07 -1.45250208e-06 1.84901136e-06] [-4.86656179e-07 -1.45250208e-06 -1.84901136e-06] [ 4.86656179e-07 1.45250208e-06 -1.84901136e-06] [ 1.45250208e-06 -1.84901136e-06 4.86656179e-07] [-1.45250208e-06 -1.84901136e-06 -4.86656179e-07] [-1.45250208e-06 1.84901136e-06 4.86656179e-07] [ 1.45250208e-06 1.84901136e-06 -4.86656179e-07] [-1.84901136e-06 -4.86656179e-07 -1.45250208e-06] [-1.84901136e-06 4.86656179e-07 1.45250208e-06] [ 1.84901136e-06 -4.86656179e-07 1.45250208e-06] [ 1.84901136e-06 4.86656179e-07 -1.45250208e-06] [ 8.44721383e-22 -2.83214914e-29 -1.29806835e-29] [-2.53416415e-21 -3.14683237e-30 -9.69601439e-52] [-1.26708207e-21 -4.09088209e-29 -2.61580441e-29] [ 4.22360692e-22 6.29366475e-30 2.51746590e-29] [-1.25873295e-29 -4.22360692e-22 -6.29366475e-30] [ 1.57341619e-30 -2.95652484e-21 9.44049712e-30] [ 7.04319334e-53 -3.80124622e-21 -3.85486966e-29] [ 2.47813049e-29 -1.68944277e-21 -2.83214914e-29] [-4.72024856e-30 -1.25873295e-29 8.44721383e-22] [ 2.20278266e-29 9.78468191e-30 -2.95652484e-21] [-2.20278266e-29 -1.25873295e-29 -2.95652484e-21] [ 2.83214914e-29 -1.27840065e-29 -8.44721383e-22] [ 1.02272052e-29 -1.68944277e-21 -2.20278266e-29] [-1.41607457e-29 4.22360692e-22 3.14683237e-30] [-2.51746590e-29 -4.22360692e-22 1.57341619e-30] [ 3.91288521e-53 -2.11180346e-21 -6.29366475e-30] [-8.44721383e-22 -6.29366475e-30 -1.98650567e-51] [-4.22360692e-22 -3.77619885e-29 -2.43879509e-29] [-2.43609165e-62 -6.29366475e-30 -1.25873295e-29] [-4.22360692e-22 -1.88809942e-29 1.25873295e-29] [-1.25873295e-29 -2.51746590e-29 -4.22360692e-22] [-3.77619885e-29 1.25873295e-29 -8.44721383e-22] [-1.88809942e-29 1.57341619e-29 -2.53416415e-21] [ 3.14683237e-30 -9.83385117e-30 4.22360692e-22]] stress = [ 1.67549079e-07 1.67549079e-07 1.67549079e-07 -9.92859704e-29 2.29509322e-33 -8.55858345e-55] energy per atom = -14.280879850183453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0