element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI144_206_2de_e Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0878', '0.99990998', '0.72753021', '0.37750788', '0.86225898', '0.36158481', '0.37345964', '0.7551385', '0.44472022'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.99990998 0. 0.25 ] [0.72753021 0. 0.25 ] [0.87750788 0.36225898 0.86158481] [0.37345964 0.7551385 0.44472022]] spacegroup = 206 cell = [[12.0878, 0, 0], [0, 12.0878, 0], [0, 0, 12.0878]] ========================================= Step Time Energy fmax BFGS: 0 14:35:01 -2751.004355 3.390860 BFGS: 1 14:35:01 -2760.829802 1.376686 BFGS: 2 14:35:01 -2762.857180 0.476266 BFGS: 3 14:35:01 -2763.086764 0.297932 BFGS: 4 14:35:02 -2763.229028 0.193703 BFGS: 5 14:35:02 -2763.268926 0.144976 BFGS: 6 14:35:02 -2763.299954 0.091035 BFGS: 7 14:35:02 -2763.316337 0.097595 BFGS: 8 14:35:02 -2763.328023 0.104674 BFGS: 9 14:35:02 -2763.340906 0.110042 BFGS: 10 14:35:02 -2763.342232 0.111207 BFGS: 11 14:35:02 -2763.346868 0.108393 BFGS: 12 14:35:02 -2763.348620 0.105674 BFGS: 13 14:35:02 -2763.348958 0.103302 BFGS: 14 14:35:02 -2763.352190 0.099555 BFGS: 15 14:35:02 -2763.371454 0.093554 BFGS: 16 14:35:02 -2763.391178 0.096705 BFGS: 17 14:35:02 -2763.398616 0.102922 BFGS: 18 14:35:03 -2763.408605 0.096359 BFGS: 19 14:35:03 -2763.418170 0.081216 BFGS: 20 14:35:03 -2763.426295 0.061410 BFGS: 21 14:35:03 -2763.441583 0.044020 BFGS: 22 14:35:03 -2763.446684 0.029009 BFGS: 23 14:35:03 -2763.446957 0.032097 BFGS: 24 14:35:03 -2763.448354 0.031009 BFGS: 25 14:35:03 -2763.451252 0.030909 BFGS: 26 14:35:03 -2763.454420 0.020717 BFGS: 27 14:35:03 -2763.454971 0.012452 BFGS: 28 14:35:04 -2763.455057 0.004351 BFGS: 29 14:35:04 -2763.455149 0.000773 BFGS: 30 14:35:04 -2763.454017 0.000239 BFGS: 31 14:35:04 -2763.455218 0.000107 BFGS: 32 14:35:04 -2763.455245 0.000179 BFGS: 33 14:35:04 -2763.453978 0.000072 BFGS: 34 14:35:04 -2763.452707 0.000183 BFGS: 35 14:35:04 -2763.455159 0.000120 BFGS: 36 14:35:04 -2763.455155 0.000395 BFGS: 37 14:35:04 -2763.455202 0.000377 BFGS: 38 14:35:04 -2763.453966 0.000762 BFGS: 39 14:35:04 -2763.453953 0.000155 BFGS: 40 14:35:05 -2763.452782 0.000079 BFGS: 41 14:35:05 -2763.455245 0.000215 BFGS: 42 14:35:05 -2763.455126 0.000121 BFGS: 43 14:35:05 -2763.455202 0.000038 BFGS: 44 14:35:05 -2763.455147 0.000037 BFGS: 45 14:35:05 -2763.455176 0.000031 BFGS: 46 14:35:05 -2763.455163 0.000037 BFGS: 47 14:35:05 -2763.455123 0.000040 BFGS: 48 14:35:05 -2763.452705 0.000148 BFGS: 49 14:35:05 -2763.455219 0.000028 BFGS: 50 14:35:05 -2763.455145 0.000013 BFGS: 51 14:35:05 -2763.455190 0.000013 BFGS: 52 14:35:05 -2763.452777 0.000149 BFGS: 53 14:35:05 -2763.455140 0.000012 BFGS: 54 14:35:05 -2763.453939 0.000073 BFGS: 55 14:35:06 -2763.455103 0.000013 BFGS: 56 14:35:06 -2763.453932 0.000071 BFGS: 57 14:35:06 -2763.455143 0.000013 BFGS: 58 14:35:06 -2763.453931 0.000071 BFGS: 59 14:35:06 -2763.452665 0.000145 BFGS: 60 14:35:06 -2763.455187 0.000010 BFGS: 61 14:35:06 -2763.455189 0.000008 BFGS: 62 14:35:06 -2763.452759 0.000145 BFGS: 63 14:35:06 -2763.455164 0.000010 BFGS: 64 14:35:06 -2763.455214 0.000010 BFGS: 65 14:35:06 -2763.452767 0.000129 BFGS: 66 14:35:07 -2763.455161 0.000013 BFGS: 67 14:35:08 -2763.455108 0.000012 BFGS: 68 14:35:08 -2763.452711 0.000144 BFGS: 69 14:35:08 -2763.455137 0.000012 BFGS: 70 14:35:09 -2763.455157 0.000013 BFGS: 71 14:35:10 -2763.452699 0.000145 BFGS: 72 14:35:21 -2763.455132 0.000012 BFGS: 73 14:35:56 -2763.455187 0.000011 BFGS: 74 14:36:29 -2763.453958 0.000073 BFGS: 75 14:37:07 -2763.455241 0.000251 BFGS: 76 14:37:36 -2763.453961 0.000070 BFGS: 77 14:37:52 -2763.455144 0.000013 BFGS: 78 14:38:21 -2763.453919 0.000071 BFGS: 79 14:38:38 -2763.452739 0.000145 BFGS: 80 14:38:49 -2763.452767 0.000145 BFGS: 81 14:38:55 -2763.455179 0.000010 BFGS: 82 14:39:03 -2763.455179 0.000010 BFGS: 83 14:39:07 -2763.455168 0.000012 BFGS: 84 14:39:14 -2763.455114 0.000012 BFGS: 85 14:39:19 -2763.455154 0.000013 BFGS: 86 14:39:23 -2763.455157 0.000013 BFGS: 87 14:39:28 -2763.455138 0.000013 BFGS: 88 14:39:38 -2763.455168 0.000013 BFGS: 89 14:39:46 -2763.455140 0.000013 BFGS: 90 14:39:52 -2763.455164 0.000013 BFGS: 91 14:39:57 -2763.452727 0.000144 BFGS: 92 14:40:05 -2763.455188 0.000014 BFGS: 93 14:40:12 -2763.455138 0.000013 BFGS: 94 14:40:19 -2763.453971 0.000071 BFGS: 95 14:40:20 -2763.455193 0.000013 BFGS: 96 14:40:24 -2763.455162 0.000014 BFGS: 97 14:40:29 -2763.455140 0.000013 BFGS: 98 14:40:35 -2763.453975 0.000071 BFGS: 99 14:40:37 -2763.455168 0.000013 BFGS: 100 14:40:43 -2763.455160 0.000013 BFGS: 101 14:40:47 -2763.452716 0.000144 BFGS: 102 14:40:53 -2763.455148 0.000013 BFGS: 103 14:40:55 -2763.455203 0.000014 BFGS: 104 14:41:02 -2763.455142 0.000013 BFGS: 105 14:41:07 -2763.455143 0.000013 BFGS: 106 14:41:12 -2763.455169 0.000013 BFGS: 107 14:41:19 -2763.455159 0.000013 BFGS: 108 14:41:27 -2763.455163 0.000013 BFGS: 109 14:41:32 -2763.455160 0.000013 BFGS: 110 14:41:35 -2763.453968 0.000071 BFGS: 111 14:41:39 -2763.452736 0.000144 BFGS: 112 14:41:46 -2763.455153 0.000013 BFGS: 113 14:41:53 -2763.452704 0.000145 BFGS: 114 14:41:59 -2763.455144 0.000013 BFGS: 115 14:42:00 -2763.455154 0.000013 BFGS: 116 14:42:05 -2763.455143 0.000013 BFGS: 117 14:42:07 -2763.455176 0.000013 BFGS: 118 14:42:13 -2763.455134 0.000013 BFGS: 119 14:42:19 -2763.452742 0.000144 BFGS: 120 14:42:27 -2763.455141 0.000013 BFGS: 121 14:42:32 -2763.455137 0.000013 BFGS: 122 14:42:34 -2763.452703 0.000144 BFGS: 123 14:42:35 -2763.453951 0.000071 BFGS: 124 14:42:37 -2763.452759 0.000144 BFGS: 125 14:42:40 -2763.455162 0.000013 BFGS: 126 14:42:46 -2763.453965 0.000071 BFGS: 127 14:42:55 -2763.455157 0.000013 BFGS: 128 14:43:01 -2763.455167 0.000013 BFGS: 129 14:43:09 -2763.455164 0.000013 BFGS: 130 14:43:17 -2763.455158 0.000013 BFGS: 131 14:43:22 -2763.455160 0.000013 BFGS: 132 14:43:28 -2763.453949 0.000072 BFGS: 133 14:43:29 -2763.455187 0.000013 BFGS: 134 14:43:34 -2763.455138 0.000013 BFGS: 135 14:43:42 -2763.452745 0.000144 BFGS: 136 14:43:48 -2763.455135 0.000013 BFGS: 137 14:43:50 -2763.455164 0.000013 BFGS: 138 14:43:53 -2763.453956 0.000071 BFGS: 139 14:43:58 -2763.453985 0.000071 BFGS: 140 14:44:04 -2763.455181 0.000013 BFGS: 141 14:44:12 -2763.453953 0.000071 BFGS: 142 14:44:22 -2763.455182 0.000013 BFGS: 143 14:44:31 -2763.453974 0.000071 BFGS: 144 14:44:33 -2763.455192 0.000013 BFGS: 145 14:44:35 -2763.455183 0.000013 BFGS: 146 14:44:39 -2763.452740 0.000145 BFGS: 147 14:44:43 -2763.455142 0.000013 BFGS: 148 14:44:46 -2763.455142 0.000013 BFGS: 149 14:44:54 -2763.453955 0.000071 BFGS: 150 14:44:58 -2763.455168 0.000013 BFGS: 151 14:45:02 -2763.453984 0.000071 BFGS: 152 14:45:10 -2763.452738 0.000145 BFGS: 153 14:45:17 -2763.452698 0.000145 BFGS: 154 14:45:20 -2763.455148 0.000013 BFGS: 155 14:45:25 -2763.455145 0.000013 BFGS: 156 14:45:31 -2763.452720 0.000144 BFGS: 157 14:45:36 -2763.453949 0.000071 BFGS: 158 14:45:38 -2763.452719 0.000144 BFGS: 159 14:45:46 -2763.455143 0.000013 BFGS: 160 14:45:51 -2763.455148 0.000013 BFGS: 161 14:45:59 -2763.455151 0.000013 BFGS: 162 14:46:00 -2763.452699 0.000144 BFGS: 163 14:46:05 -2763.455142 0.000013 BFGS: 164 14:46:08 -2763.455160 0.000013 BFGS: 165 14:46:11 -2763.455149 0.000013 BFGS: 166 14:46:18 -2763.455152 0.000013 BFGS: 167 14:46:24 -2763.455140 0.000013 BFGS: 168 14:46:28 -2763.455152 0.000013 BFGS: 169 14:46:29 -2763.452704 0.000144 BFGS: 170 14:46:31 -2763.455142 0.000013 BFGS: 171 14:46:32 -2763.455159 0.000013 BFGS: 172 14:46:34 -2763.455139 0.000013 BFGS: 173 14:46:38 -2763.453958 0.000071 BFGS: 174 14:46:41 -2763.455158 0.000013 BFGS: 175 14:46:44 -2763.453948 0.000071 BFGS: 176 14:46:48 -2763.455180 0.000013 BFGS: 177 14:46:53 -2763.453943 0.000071 BFGS: 178 14:46:53 -2763.455182 0.000013 BFGS: 179 14:46:54 -2763.455181 0.000013 BFGS: 180 14:46:55 -2763.455150 0.000013 BFGS: 181 14:46:57 -2763.455180 0.000013 BFGS: 182 14:46:58 -2763.455166 0.000013 BFGS: 183 14:47:00 -2763.455177 0.000013 BFGS: 184 14:47:02 -2763.452714 0.000144 BFGS: 185 14:47:07 -2763.453942 0.000071 BFGS: 186 14:47:08 -2763.455177 0.000013 BFGS: 187 14:47:11 -2763.455143 0.000013 BFGS: 188 14:47:13 -2763.455166 0.000013 BFGS: 189 14:47:16 -2763.455142 0.000013 BFGS: 190 14:47:18 -2763.453972 0.000071 BFGS: 191 14:47:20 -2763.455136 0.000013 BFGS: 192 14:47:21 -2763.455180 0.000013 BFGS: 193 14:47:22 -2763.452730 0.000144 BFGS: 194 14:47:23 -2763.455145 0.000013 BFGS: 195 14:47:25 -2763.455155 0.000013 BFGS: 196 14:47:27 -2763.452701 0.000144 BFGS: 197 14:47:29 -2763.453948 0.000071 BFGS: 198 14:47:31 -2763.452729 0.000144 BFGS: 199 14:47:36 -2763.452707 0.000145 BFGS: 200 14:47:38 -2763.455142 0.000013 BFGS: 201 14:47:39 -2763.455143 0.000013 BFGS: 202 14:47:39 -2763.455150 0.000013 BFGS: 203 14:47:39 -2763.452709 0.000144 BFGS: 204 14:47:40 -2763.455147 0.000013 BFGS: 205 14:47:42 -2763.453967 0.000071 BFGS: 206 14:47:44 -2763.455157 0.000013 BFGS: 207 14:47:49 -2763.455138 0.000013 BFGS: 208 14:47:51 -2763.452721 0.000144 BFGS: 209 14:47:54 -2763.455143 0.000013 BFGS: 210 14:48:00 -2763.453951 0.000071 BFGS: 211 14:48:04 -2763.455166 0.000013 BFGS: 212 14:48:07 -2763.452733 0.000144 BFGS: 213 14:48:13 -2763.455145 0.000013 BFGS: 214 14:48:17 -2763.455136 0.000013 BFGS: 215 14:48:17 -2763.455152 0.000013 BFGS: 216 14:48:18 -2763.455137 0.000013 BFGS: 217 14:48:20 -2763.455152 0.000013 BFGS: 218 14:48:22 -2763.455137 0.000013 BFGS: 219 14:48:23 -2763.452720 0.000144 BFGS: 220 14:48:27 -2763.453951 0.000071 BFGS: 221 14:48:32 -2763.452720 0.000144 BFGS: 222 14:48:38 -2763.455144 0.000013 BFGS: 223 14:48:39 -2763.455144 0.000013 BFGS: 224 14:48:42 -2763.452715 0.000144 BFGS: 225 14:48:47 -2763.452705 0.000145 BFGS: 226 14:48:50 -2763.455141 0.000013 BFGS: 227 14:48:50 -2763.455143 0.000013 BFGS: 228 14:48:55 -2763.452724 0.000144 BFGS: 229 14:48:57 -2763.455143 0.000013 BFGS: 230 14:48:59 -2763.453966 0.000071 BFGS: 231 14:49:01 -2763.455157 0.000013 BFGS: 232 14:49:03 -2763.455138 0.000013 BFGS: 233 14:49:05 -2763.455152 0.000013 BFGS: 234 14:49:06 -2763.453943 0.000071 BFGS: 235 14:49:07 -2763.455168 0.000013 BFGS: 236 14:49:08 -2763.455167 0.000013 BFGS: 237 14:49:10 -2763.455143 0.000013 BFGS: 238 14:49:11 -2763.455155 0.000013 BFGS: 239 14:49:12 -2763.455139 0.000013 BFGS: 240 14:49:13 -2763.455154 0.000013 BFGS: 241 14:49:16 -2763.455138 0.000013 BFGS: 242 14:49:17 -2763.455157 0.000013 BFGS: 243 14:49:17 -2763.455139 0.000013 BFGS: 244 14:49:18 -2763.455153 0.000013 BFGS: 245 14:49:21 -2763.453944 0.000071 BFGS: 246 14:49:24 -2763.455180 0.000013 BFGS: 247 14:49:26 -2763.455160 0.000013 BFGS: 248 14:49:26 -2763.455152 0.000013 BFGS: 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-2763.455166 0.000013 BFGS: 274 14:49:50 -2763.452737 0.000144 BFGS: 275 14:49:50 -2763.455133 0.000013 BFGS: 276 14:49:51 -2763.452700 0.000144 BFGS: 277 14:49:53 -2763.455144 0.000013 BFGS: 278 14:49:54 -2763.455160 0.000013 BFGS: 279 14:49:54 -2763.452709 0.000144 BFGS: 280 14:49:55 -2763.455144 0.000013 BFGS: 281 14:49:55 -2763.455160 0.000013 BFGS: 282 14:49:56 -2763.455151 0.000013 BFGS: 283 14:49:59 -2763.455145 0.000013 BFGS: 284 14:50:00 -2763.453962 0.000071 BFGS: 285 14:50:01 -2763.455159 0.000013 BFGS: 286 14:50:03 -2763.452703 0.000144 BFGS: 287 14:50:06 -2763.455146 0.000013 BFGS: 288 14:50:08 -2763.455152 0.000013 BFGS: 289 14:50:10 -2763.455136 0.000013 BFGS: 290 14:50:12 -2763.455152 0.000013 BFGS: 291 14:50:13 -2763.452700 0.000144 BFGS: 292 14:50:14 -2763.455145 0.000013 BFGS: 293 14:50:17 -2763.455161 0.000013 BFGS: 294 14:50:21 -2763.455151 0.000013 BFGS: 295 14:50:22 -2763.455145 0.000013 BFGS: 296 14:50:22 -2763.452716 0.000144 BFGS: 297 14:50:23 -2763.455145 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15:23:59 -2763.455192 0.000031 BFGS: 9768 15:23:59 -2763.455191 0.000031 BFGS: 9769 15:23:59 -2763.455201 0.000031 BFGS: 9770 15:23:59 -2763.452785 0.000127 BFGS: 9771 15:24:00 -2763.455207 0.000031 BFGS: 9772 15:24:00 -2763.452777 0.000126 BFGS: 9773 15:24:00 -2763.453998 0.000053 BFGS: 9774 15:24:00 -2763.455206 0.000031 BFGS: 9775 15:24:00 -2763.455196 0.000031 BFGS: 9776 15:24:00 -2763.455193 0.000031 BFGS: 9777 15:24:01 -2763.452766 0.000126 BFGS: 9778 15:24:01 -2763.455190 0.000031 BFGS: 9779 15:24:01 -2763.455201 0.000031 BFGS: 9780 15:24:01 -2763.455191 0.000031 BFGS: 9781 15:24:01 -2763.455207 0.000031 BFGS: 9782 15:24:01 -2763.455199 0.000031 BFGS: 9783 15:24:02 -2763.455206 0.000031 BFGS: 9784 15:24:02 -2763.452763 0.000127 BFGS: 9785 15:24:02 -2763.455195 0.000031 BFGS: 9786 15:24:02 -2763.455199 0.000031 BFGS: 9787 15:24:02 -2763.455207 0.000031 BFGS: 9788 15:24:03 -2763.455198 0.000031 BFGS: 9789 15:24:03 -2763.455207 0.000031 BFGS: 9790 15:24:03 -2763.455197 0.000031 BFGS: 9791 15:24:03 -2763.452780 0.000127 BFGS: 9792 15:24:03 -2763.455190 0.000031 BFGS: 9793 15:24:04 -2763.452774 0.000127 BFGS: 9794 15:24:04 -2763.452765 0.000126 BFGS: 9795 15:24:04 -2763.454006 0.000053 BFGS: 9796 15:24:05 -2763.455207 0.000031 BFGS: 9797 15:24:06 -2763.455196 0.000031 BFGS: 9798 15:24:06 -2763.455194 0.000031 BFGS: 9799 15:24:07 -2763.454000 0.000053 BFGS: 9800 15:24:07 -2763.455205 0.000031 BFGS: 9801 15:24:07 -2763.455194 0.000031 BFGS: 9802 15:24:08 -2763.455193 0.000031 BFGS: 9803 15:24:08 -2763.455201 0.000031 BFGS: 9804 15:24:08 -2763.455200 0.000031 BFGS: 9805 15:24:08 -2763.455208 0.000031 BFGS: 9806 15:24:09 -2763.455199 0.000031 BFGS: 9807 15:24:09 -2763.452773 0.000127 BFGS: 9808 15:24:09 -2763.455199 0.000031 BFGS: 9809 15:24:09 -2763.455199 0.000031 BFGS: 9810 15:24:10 -2763.455208 0.000031 BFGS: 9811 15:24:10 -2763.455199 0.000031 BFGS: 9812 15:24:10 -2763.455208 0.000031 BFGS: 9813 15:24:11 -2763.455198 0.000031 BFGS: 9814 15:24:11 -2763.455214 0.000031 BFGS: 9815 15:24:11 -2763.454005 0.000053 BFGS: 9816 15:24:12 -2763.455201 0.000031 BFGS: 9817 15:24:12 -2763.454008 0.000053 BFGS: 9818 15:24:12 -2763.455203 0.000031 BFGS: 9819 15:24:13 -2763.455194 0.000031 BFGS: 9820 15:24:13 -2763.455201 0.000031 BFGS: 9821 15:24:13 -2763.455200 0.000031 BFGS: 9822 15:24:14 -2763.452775 0.000127 BFGS: 9823 15:24:14 -2763.455200 0.000031 BFGS: 9824 15:24:14 -2763.455200 0.000031 BFGS: 9825 15:24:14 -2763.455200 0.000031 BFGS: 9826 15:24:15 -2763.455209 0.000031 BFGS: 9827 15:24:15 -2763.452773 0.000127 BFGS: 9828 15:24:15 -2763.455200 0.000031 BFGS: 9829 15:24:15 -2763.452775 0.000127 BFGS: 9830 15:24:15 -2763.455201 0.000031 BFGS: 9831 15:24:16 -2763.454007 0.000053 BFGS: 9832 15:24:16 -2763.455204 0.000031 BFGS: 9833 15:24:16 -2763.454001 0.000053 BFGS: 9834 15:24:16 -2763.452771 0.000126 BFGS: 9835 15:24:16 -2763.454056 0.000053 BFGS: 9836 15:24:17 -2763.455252 0.000032 BFGS: 9837 15:24:17 -2763.455196 0.000031 BFGS: 9838 15:24:17 -2763.455198 0.000031 BFGS: 9839 15:24:17 -2763.455204 0.000031 BFGS: 9840 15:24:17 -2763.452759 0.000126 BFGS: 9841 15:24:17 -2763.455200 0.000031 BFGS: 9842 15:24:18 -2763.455202 0.000031 BFGS: 9843 15:24:18 -2763.452768 0.000127 BFGS: 9844 15:24:18 -2763.454006 0.000053 BFGS: 9845 15:24:18 -2763.455207 0.000031 BFGS: 9846 15:24:18 -2763.455196 0.000031 BFGS: 9847 15:24:18 -2763.455203 0.000031 BFGS: 9848 15:24:19 -2763.455193 0.000031 BFGS: 9849 15:24:19 -2763.455210 0.000031 BFGS: 9850 15:24:19 -2763.455200 0.000031 BFGS: 9851 15:24:19 -2763.454016 0.000053 BFGS: 9852 15:24:19 -2763.455203 0.000031 BFGS: 9853 15:24:19 -2763.455193 0.000031 BFGS: 9854 15:24:20 -2763.455201 0.000031 BFGS: 9855 15:24:20 -2763.452767 0.000127 BFGS: 9856 15:24:20 -2763.455202 0.000031 BFGS: 9857 15:24:20 -2763.455210 0.000031 BFGS: 9858 15:24:20 -2763.452767 0.000127 BFGS: 9859 15:24:20 -2763.452767 0.000126 BFGS: 9860 15:24:21 -2763.455201 0.000031 BFGS: 9861 15:24:21 -2763.455202 0.000031 BFGS: 9862 15:24:21 -2763.455192 0.000031 BFGS: 9863 15:24:21 -2763.455211 0.000031 BFGS: 9864 15:24:21 -2763.454007 0.000053 BFGS: 9865 15:24:21 -2763.455204 0.000031 BFGS: 9866 15:24:22 -2763.455194 0.000031 BFGS: 9867 15:24:22 -2763.455201 0.000031 BFGS: 9868 15:24:22 -2763.455201 0.000031 BFGS: 9869 15:24:22 -2763.455210 0.000031 BFGS: 9870 15:24:22 -2763.452765 0.000127 BFGS: 9871 15:24:23 -2763.452768 0.000126 BFGS: 9872 15:24:23 -2763.452768 0.000126 BFGS: 9873 15:24:23 -2763.452767 0.000127 BFGS: 9874 15:24:23 -2763.452768 0.000126 BFGS: 9875 15:24:23 -2763.455204 0.000031 BFGS: 9876 15:24:23 -2763.455197 0.000031 BFGS: 9877 15:24:24 -2763.455195 0.000031 BFGS: 9878 15:24:24 -2763.455193 0.000031 BFGS: 9879 15:24:24 -2763.452768 0.000126 BFGS: 9880 15:24:24 -2763.454010 0.000053 BFGS: 9881 15:24:24 -2763.455198 0.000031 BFGS: 9882 15:24:24 -2763.455196 0.000031 BFGS: 9883 15:24:24 -2763.455195 0.000031 BFGS: 9884 15:24:25 -2763.455193 0.000031 BFGS: 9885 15:24:25 -2763.455202 0.000031 BFGS: 9886 15:24:25 -2763.455210 0.000031 BFGS: 9887 15:24:25 -2763.455200 0.000031 BFGS: 9888 15:24:25 -2763.455211 0.000031 BFGS: 9889 15:24:25 -2763.452767 0.000126 BFGS: 9890 15:24:26 -2763.455208 0.000031 BFGS: 9891 15:24:26 -2763.455201 0.000031 BFGS: 9892 15:24:26 -2763.452777 0.000126 BFGS: 9893 15:24:26 -2763.455202 0.000031 BFGS: 9894 15:24:26 -2763.455192 0.000031 BFGS: 9895 15:24:27 -2763.455203 0.000031 BFGS: 9896 15:24:27 -2763.455212 0.000031 BFGS: 9897 15:24:27 -2763.455201 0.000031 BFGS: 9898 15:24:27 -2763.455211 0.000031 BFGS: 9899 15:24:27 -2763.455197 0.000031 BFGS: 9900 15:24:27 -2763.454018 0.000053 BFGS: 9901 15:24:28 -2763.454010 0.000053 BFGS: 9902 15:24:28 -2763.455237 0.000032 BFGS: 9903 15:24:28 -2763.454003 0.000053 BFGS: 9904 15:24:28 -2763.452805 0.000126 BFGS: 9905 15:24:28 -2763.455196 0.000031 BFGS: 9906 15:24:28 -2763.455207 0.000031 BFGS: 9907 15:24:29 -2763.455196 0.000031 BFGS: 9908 15:24:29 -2763.455196 0.000031 BFGS: 9909 15:24:29 -2763.455204 0.000031 BFGS: 9910 15:24:29 -2763.455203 0.000031 BFGS: 9911 15:24:29 -2763.455211 0.000031 BFGS: 9912 15:24:29 -2763.455202 0.000031 BFGS: 9913 15:24:30 -2763.452786 0.000127 BFGS: 9914 15:24:30 -2763.455202 0.000031 BFGS: 9915 15:24:30 -2763.455212 0.000031 BFGS: 9916 15:24:30 -2763.454020 0.000053 BFGS: 9917 15:24:30 -2763.455196 0.000031 BFGS: 9918 15:24:31 -2763.455203 0.000031 BFGS: 9919 15:24:31 -2763.455193 0.000031 BFGS: 9920 15:24:31 -2763.455212 0.000031 BFGS: 9921 15:24:31 -2763.452768 0.000127 BFGS: 9922 15:24:31 -2763.455204 0.000031 BFGS: 9923 15:24:31 -2763.452770 0.000127 BFGS: 9924 15:24:32 -2763.454010 0.000053 BFGS: 9925 15:24:32 -2763.455246 0.000032 BFGS: 9926 15:24:32 -2763.455191 0.000031 BFGS: 9927 15:24:32 -2763.455196 0.000031 BFGS: 9928 15:24:32 -2763.454012 0.000053 BFGS: 9929 15:24:32 -2763.455206 0.000031 BFGS: 9930 15:24:33 -2763.455196 0.000031 BFGS: 9931 15:24:33 -2763.454001 0.000053 BFGS: 9932 15:24:33 -2763.455206 0.000031 BFGS: 9933 15:24:33 -2763.454003 0.000053 BFGS: 9934 15:24:33 -2763.455248 0.000032 BFGS: 9935 15:24:34 -2763.455197 0.000031 BFGS: 9936 15:24:34 -2763.452761 0.000126 BFGS: 9937 15:24:34 -2763.455205 0.000031 BFGS: 9938 15:24:34 -2763.455196 0.000031 BFGS: 9939 15:24:34 -2763.455205 0.000031 BFGS: 9940 15:24:34 -2763.455213 0.000031 BFGS: 9941 15:24:35 -2763.455203 0.000031 BFGS: 9942 15:24:35 -2763.454010 0.000053 BFGS: 9943 15:24:35 -2763.454012 0.000053 BFGS: 9944 15:24:35 -2763.454056 0.000052 BFGS: 9945 15:24:35 -2763.455247 0.000032 BFGS: 9946 15:24:36 -2763.455200 0.000031 BFGS: 9947 15:24:36 -2763.455198 0.000031 BFGS: 9948 15:24:36 -2763.454014 0.000053 BFGS: 9949 15:24:36 -2763.452764 0.000126 BFGS: 9950 15:24:36 -2763.455249 0.000032 BFGS: 9951 15:24:36 -2763.455194 0.000031 BFGS: 9952 15:24:37 -2763.455207 0.000031 BFGS: 9953 15:24:37 -2763.455206 0.000031 BFGS: 9954 15:24:37 -2763.455213 0.000031 BFGS: 9955 15:24:37 -2763.455204 0.000031 BFGS: 9956 15:24:37 -2763.455213 0.000031 BFGS: 9957 15:24:37 -2763.454013 0.000053 BFGS: 9958 15:24:38 -2763.455204 0.000031 BFGS: 9959 15:24:38 -2763.455195 0.000031 BFGS: 9960 15:24:39 -2763.455213 0.000031 BFGS: 9961 15:24:39 -2763.452780 0.000127 BFGS: 9962 15:24:40 -2763.454012 0.000053 BFGS: 9963 15:24:41 -2763.455246 0.000032 BFGS: 9964 15:24:41 -2763.455196 0.000031 BFGS: 9965 15:24:42 -2763.454013 0.000053 BFGS: 9966 15:24:43 -2763.452773 0.000126 BFGS: 9967 15:24:44 -2763.455240 0.000032 BFGS: 9968 15:24:44 -2763.455195 0.000031 BFGS: 9969 15:24:45 -2763.455215 0.000031 BFGS: 9970 15:24:45 -2763.455205 0.000031 BFGS: 9971 15:24:46 -2763.452771 0.000127 BFGS: 9972 15:24:46 -2763.454013 0.000053 BFGS: 9973 15:24:46 -2763.455239 0.000032 BFGS: 9974 15:24:47 -2763.455198 0.000031 BFGS: 9975 15:24:47 -2763.455206 0.000031 BFGS: 9976 15:24:48 -2763.452772 0.000126 BFGS: 9977 15:24:48 -2763.455206 0.000031 BFGS: 9978 15:24:48 -2763.455206 0.000031 BFGS: 9979 15:24:49 -2763.455205 0.000031 BFGS: 9980 15:24:49 -2763.454031 0.000053 BFGS: 9981 15:24:49 -2763.455197 0.000031 BFGS: 9982 15:24:49 -2763.454003 0.000053 BFGS: 9983 15:24:50 -2763.455248 0.000032 BFGS: 9984 15:24:50 -2763.452762 0.000126 BFGS: 9985 15:24:50 -2763.455199 0.000031 BFGS: 9986 15:24:50 -2763.454014 0.000053 BFGS: 9987 15:24:51 -2763.455240 0.000032 BFGS: 9988 15:24:51 -2763.455199 0.000031 BFGS: 9989 15:24:51 -2763.454015 0.000053 BFGS: 9990 15:24:51 -2763.452806 0.000126 BFGS: 9991 15:24:52 -2763.455194 0.000031 BFGS: 9992 15:24:52 -2763.455204 0.000031 BFGS: 9993 15:24:52 -2763.455203 0.000031 BFGS: 9994 15:24:52 -2763.455202 0.000031 BFGS: 9995 15:24:52 -2763.455201 0.000031 BFGS: 9996 15:24:52 -2763.455208 0.000031 BFGS: 9997 15:24:52 -2763.454006 0.000053 BFGS: 9998 15:24:53 -2763.455205 0.000031 BFGS: 9999 15:24:53 -2763.455206 0.000031 BFGS: 10000 15:24:53 -2763.454022 0.000053 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.635473616893609e-05 eV/Angstrom Maximum stress component: 2.4801645650873936e-06 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.95322786e-01 0.00000000e+00 2.50000000e-01] [5.04677214e-01 1.04412469e-31 7.50000000e-01] [4.67721412e-03 5.00000000e-01 2.50000000e-01] [4.95322786e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 9.95322786e-01 9.51574974e-33] [7.50000000e-01 5.04677214e-01 4.41014530e-33] [2.50000000e-01 4.67721412e-03 5.00000000e-01] [7.50000000e-01 4.95322786e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 9.95322786e-01] [0.00000000e+00 7.50000000e-01 5.04677214e-01] [5.00000000e-01 2.50000000e-01 4.67721412e-03] [5.00000000e-01 7.50000000e-01 4.95322786e-01] [4.67721412e-03 4.50719445e-32 7.50000000e-01] [4.95322786e-01 0.00000000e+00 2.50000000e-01] [9.95322786e-01 5.00000000e-01 7.50000000e-01] [5.04677214e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 4.67721412e-03 0.00000000e+00] [2.50000000e-01 4.95322786e-01 0.00000000e+00] [7.50000000e-01 9.95322786e-01 5.00000000e-01] [2.50000000e-01 5.04677214e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 4.67721412e-03] [7.34772597e-17 2.50000000e-01 4.95322786e-01] [5.00000000e-01 7.50000000e-01 9.95322786e-01] [5.00000000e-01 2.50000000e-01 5.04677214e-01] [7.30654338e-01 0.00000000e+00 2.50000000e-01] [7.69345662e-01 0.00000000e+00 7.50000000e-01] [2.69345662e-01 5.00000000e-01 2.50000000e-01] [2.30654338e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.30654338e-01 9.57449473e-32] [7.50000000e-01 7.69345662e-01 4.23009317e-32] [2.50000000e-01 2.69345662e-01 5.00000000e-01] [7.50000000e-01 2.30654338e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 7.30654338e-01] [7.34772597e-17 7.50000000e-01 7.69345662e-01] [5.00000000e-01 2.50000000e-01 2.69345662e-01] [5.00000000e-01 7.50000000e-01 2.30654338e-01] [2.69345662e-01 1.82100450e-32 7.50000000e-01] [2.30654338e-01 3.00540119e-32 2.50000000e-01] [7.30654338e-01 5.00000000e-01 7.50000000e-01] [7.69345662e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.69345662e-01 0.00000000e+00] [2.50000000e-01 2.30654338e-01 0.00000000e+00] [7.50000000e-01 7.30654338e-01 5.00000000e-01] [2.50000000e-01 7.69345662e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.69345662e-01] [0.00000000e+00 2.50000000e-01 2.30654338e-01] [5.00000000e-01 7.50000000e-01 7.30654338e-01] [5.00000000e-01 2.50000000e-01 7.69345662e-01] [8.82714152e-01 3.56361362e-01 8.59453732e-01] [6.17285848e-01 6.43638638e-01 3.59453732e-01] [1.17285848e-01 8.56361362e-01 6.40546268e-01] [3.82714152e-01 1.43638638e-01 1.40546268e-01] [8.59453732e-01 8.82714152e-01 3.56361362e-01] [3.59453732e-01 6.17285848e-01 6.43638638e-01] [6.40546268e-01 1.17285848e-01 8.56361362e-01] [1.40546268e-01 3.82714152e-01 1.43638638e-01] [3.56361362e-01 8.59453732e-01 8.82714152e-01] [6.43638638e-01 3.59453732e-01 6.17285848e-01] [8.56361362e-01 6.40546268e-01 1.17285848e-01] [1.43638638e-01 1.40546268e-01 3.82714152e-01] [3.82714152e-01 8.56361362e-01 3.59453732e-01] [1.17285848e-01 1.43638638e-01 8.59453732e-01] [6.17285848e-01 3.56361362e-01 1.40546268e-01] [8.82714152e-01 6.43638638e-01 6.40546268e-01] [3.59453732e-01 3.82714152e-01 8.56361362e-01] [8.59453732e-01 1.17285848e-01 1.43638638e-01] [1.40546268e-01 6.17285848e-01 3.56361362e-01] [6.40546268e-01 8.82714152e-01 6.43638638e-01] [8.56361362e-01 3.59453732e-01 3.82714152e-01] [1.43638638e-01 8.59453732e-01 1.17285848e-01] [3.56361362e-01 1.40546268e-01 6.17285848e-01] [6.43638638e-01 6.40546268e-01 8.82714152e-01] [1.17285848e-01 6.43638638e-01 1.40546268e-01] [3.82714152e-01 3.56361362e-01 6.40546268e-01] [8.82714152e-01 1.43638638e-01 3.59453732e-01] [6.17285848e-01 8.56361362e-01 8.59453732e-01] [1.40546268e-01 1.17285848e-01 6.43638638e-01] [6.40546268e-01 3.82714152e-01 3.56361362e-01] [3.59453732e-01 8.82714152e-01 1.43638638e-01] [8.59453732e-01 6.17285848e-01 8.56361362e-01] [6.43638638e-01 1.40546268e-01 1.17285848e-01] [3.56361362e-01 6.40546268e-01 3.82714152e-01] [1.43638638e-01 3.59453732e-01 8.82714152e-01] [8.56361362e-01 8.59453732e-01 6.17285848e-01] [6.17285848e-01 1.43638638e-01 6.40546268e-01] [8.82714152e-01 8.56361362e-01 1.40546268e-01] [3.82714152e-01 6.43638638e-01 8.59453732e-01] [1.17285848e-01 3.56361362e-01 3.59453732e-01] [6.40546268e-01 6.17285848e-01 1.43638638e-01] [1.40546268e-01 8.82714152e-01 8.56361362e-01] [8.59453732e-01 3.82714152e-01 6.43638638e-01] [3.59453732e-01 1.17285848e-01 3.56361362e-01] [1.43638638e-01 6.40546268e-01 6.17285848e-01] [8.56361362e-01 1.40546268e-01 8.82714152e-01] [6.43638638e-01 8.59453732e-01 3.82714152e-01] [3.56361362e-01 3.59453732e-01 1.17285848e-01] [3.73346745e-01 7.56455838e-01 4.48145572e-01] [1.26653255e-01 2.43544162e-01 9.48145572e-01] [6.26653255e-01 2.56455838e-01 5.18544281e-02] [8.73346745e-01 7.43544162e-01 5.51854428e-01] [4.48145572e-01 3.73346745e-01 7.56455838e-01] [9.48145572e-01 1.26653255e-01 2.43544162e-01] [5.18544281e-02 6.26653255e-01 2.56455838e-01] [5.51854428e-01 8.73346745e-01 7.43544162e-01] [7.56455838e-01 4.48145572e-01 3.73346745e-01] [2.43544162e-01 9.48145572e-01 1.26653255e-01] [2.56455838e-01 5.18544281e-02 6.26653255e-01] [7.43544162e-01 5.51854428e-01 8.73346745e-01] [8.73346745e-01 2.56455838e-01 9.48145572e-01] [6.26653255e-01 7.43544162e-01 4.48145572e-01] [1.26653255e-01 7.56455838e-01 5.51854428e-01] [3.73346745e-01 2.43544162e-01 5.18544281e-02] [9.48145572e-01 8.73346745e-01 2.56455838e-01] [4.48145572e-01 6.26653255e-01 7.43544162e-01] [5.51854428e-01 1.26653255e-01 7.56455838e-01] [5.18544281e-02 3.73346745e-01 2.43544162e-01] [2.56455838e-01 9.48145572e-01 8.73346745e-01] [7.43544162e-01 4.48145572e-01 6.26653255e-01] [7.56455838e-01 5.51854428e-01 1.26653255e-01] [2.43544162e-01 5.18544281e-02 3.73346745e-01] [6.26653255e-01 2.43544162e-01 5.51854428e-01] [8.73346745e-01 7.56455838e-01 5.18544281e-02] [3.73346745e-01 7.43544162e-01 9.48145572e-01] [1.26653255e-01 2.56455838e-01 4.48145572e-01] [5.51854428e-01 6.26653255e-01 2.43544162e-01] [5.18544281e-02 8.73346745e-01 7.56455838e-01] [9.48145572e-01 3.73346745e-01 7.43544162e-01] [4.48145572e-01 1.26653255e-01 2.56455838e-01] [2.43544162e-01 5.51854428e-01 6.26653255e-01] [7.56455838e-01 5.18544281e-02 8.73346745e-01] [7.43544162e-01 9.48145572e-01 3.73346745e-01] [2.56455838e-01 4.48145572e-01 1.26653255e-01] [1.26653255e-01 7.43544162e-01 5.18544281e-02] [3.73346745e-01 2.56455838e-01 5.51854428e-01] [8.73346745e-01 2.43544162e-01 4.48145572e-01] [6.26653255e-01 7.56455838e-01 9.48145572e-01] [5.18544281e-02 1.26653255e-01 7.43544162e-01] [5.51854428e-01 3.73346745e-01 2.56455838e-01] [4.48145572e-01 8.73346745e-01 2.43544162e-01] [9.48145572e-01 6.26653255e-01 7.56455838e-01] [7.43544162e-01 5.18544281e-02 1.26653255e-01] [2.56455838e-01 5.51854428e-01 3.73346745e-01] [2.43544162e-01 4.48145572e-01 8.73346745e-01] [7.56455838e-01 9.48145572e-01 6.26653255e-01]] cellpar = Cell([[12.042334093805811, -8.281092719753022e-38, 0.0], [-1.201495751720502e-36, 12.042334093805808, 0.0], [0.0, 0.0, 12.042334093805811]]) forces = [[-7.50634005e-06 -3.16657552e-30 -4.74986329e-30] [ 7.50634005e-06 -3.16657552e-30 1.58328776e-30] [ 7.50634005e-06 -5.16184798e-44 -1.42495899e-29] [-7.50634005e-06 5.16184798e-44 1.78119873e-29] [-1.58328776e-29 -7.50634005e-06 0.00000000e+00] [ 1.58328776e-29 7.50634005e-06 -1.26663021e-29] [-3.16657552e-30 7.50634005e-06 -5.93732911e-30] [ 1.58328776e-30 -7.50634005e-06 3.16657552e-30] [ 3.94922094e-67 -3.95821941e-30 -7.50634005e-06] [-1.26663021e-29 1.58328776e-30 7.50634005e-06] [-6.33315105e-30 -1.66245215e-29 7.50634005e-06] [ 3.16657552e-30 1.70203434e-29 -7.50634005e-06] [ 7.50634005e-06 -9.49972657e-30 1.34579460e-29] [-7.50634005e-06 -1.26663021e-29 -4.74986329e-30] [-7.50634005e-06 1.26663021e-29 7.91643881e-30] [ 7.50634005e-06 1.26663021e-29 1.58328776e-30] [-7.91643881e-31 7.50634005e-06 0.00000000e+00] [-3.16657552e-30 -7.50634005e-06 0.00000000e+00] [ 2.21660287e-29 -7.50634005e-06 -6.33315105e-30] [-9.49972657e-30 7.50634005e-06 -3.16657552e-30] [-1.26375070e-66 1.26663021e-29 7.50634005e-06] [ 4.34414304e-67 -4.35404135e-30 -7.50634005e-06] [-6.33315105e-30 7.91643881e-30 -7.50634005e-06] [-3.16657552e-30 1.58328776e-30 7.50634005e-06] [ 1.83516844e-05 -1.26198126e-43 -3.16657552e-30] [-1.83516844e-05 6.33315105e-30 3.16657552e-30] [-1.83516844e-05 -1.26663021e-29 -3.16657552e-30] [ 1.83516844e-05 1.89994531e-29 1.58328776e-29] [-1.83099644e-42 1.83516844e-05 -1.26663021e-29] [ 1.26663021e-29 -1.83516844e-05 -1.26663021e-29] [ 1.83099644e-42 -1.83516844e-05 -1.26663021e-29] [-1.83099644e-42 1.83516844e-05 3.79989063e-29] [-2.00879635e-29 -3.16657552e-30 1.83516844e-05] [-1.89994531e-29 9.49972657e-30 -1.83516844e-05] [-1.10830143e-29 -3.16657552e-30 -1.83516844e-05] [ 1.47443673e-29 3.16657552e-30 1.83516844e-05] [-1.83516844e-05 -2.53326042e-29 0.00000000e+00] [ 1.83516844e-05 6.33315105e-30 0.00000000e+00] [ 1.83516844e-05 1.89994531e-29 0.00000000e+00] [-1.83516844e-05 -6.33315105e-30 0.00000000e+00] [-3.16657552e-30 -1.83516844e-05 -1.58328776e-30] [-1.26663021e-29 1.83516844e-05 -1.18746582e-30] [-1.58328776e-30 1.83516844e-05 4.74986329e-29] [ 3.16657552e-30 -1.83516844e-05 -7.91643881e-31] [ 0.00000000e+00 0.00000000e+00 -1.83516844e-05] [ 3.16657552e-30 -2.17754343e-68 1.83516844e-05] [ 5.06652084e-29 -3.48406949e-67 1.83516844e-05] [-1.89994531e-29 6.33315105e-30 -1.83516844e-05] [-2.75354749e-05 -2.42442245e-05 -3.47943462e-05] [ 2.75354749e-05 2.42442245e-05 -3.47943462e-05] [ 2.75354749e-05 -2.42442245e-05 3.47943462e-05] [-2.75354749e-05 2.42442245e-05 3.47943462e-05] [-3.47943462e-05 -2.75354749e-05 -2.42442245e-05] [-3.47943462e-05 2.75354749e-05 2.42442245e-05] [ 3.47943462e-05 2.75354749e-05 -2.42442245e-05] [ 3.47943462e-05 -2.75354749e-05 2.42442245e-05] [-2.42442245e-05 -3.47943462e-05 -2.75354749e-05] [ 2.42442245e-05 -3.47943462e-05 2.75354749e-05] [-2.42442245e-05 3.47943462e-05 2.75354749e-05] [ 2.42442245e-05 3.47943462e-05 -2.75354749e-05] [-2.75354749e-05 -2.42442245e-05 -3.47943462e-05] [ 2.75354749e-05 2.42442245e-05 -3.47943462e-05] [ 2.75354749e-05 -2.42442245e-05 3.47943462e-05] [-2.75354749e-05 2.42442245e-05 3.47943462e-05] [-3.47943462e-05 -2.75354749e-05 -2.42442245e-05] [-3.47943462e-05 2.75354749e-05 2.42442245e-05] [ 3.47943462e-05 2.75354749e-05 -2.42442245e-05] [ 3.47943462e-05 -2.75354749e-05 2.42442245e-05] [-2.42442245e-05 -3.47943462e-05 -2.75354749e-05] [ 2.42442245e-05 -3.47943462e-05 2.75354749e-05] [-2.42442245e-05 3.47943462e-05 2.75354749e-05] [ 2.42442245e-05 3.47943462e-05 -2.75354749e-05] [ 2.75354749e-05 2.42442245e-05 3.47943462e-05] [-2.75354749e-05 -2.42442245e-05 3.47943462e-05] [-2.75354749e-05 2.42442245e-05 -3.47943462e-05] [ 2.75354749e-05 -2.42442245e-05 -3.47943462e-05] [ 3.47943462e-05 2.75354749e-05 2.42442245e-05] [ 3.47943462e-05 -2.75354749e-05 -2.42442245e-05] [-3.47943462e-05 -2.75354749e-05 2.42442245e-05] [-3.47943462e-05 2.75354749e-05 -2.42442245e-05] [ 2.42442245e-05 3.47943462e-05 2.75354749e-05] [-2.42442245e-05 3.47943462e-05 -2.75354749e-05] [ 2.42442245e-05 -3.47943462e-05 -2.75354749e-05] [-2.42442245e-05 -3.47943462e-05 2.75354749e-05] [ 2.75354749e-05 2.42442245e-05 3.47943462e-05] [-2.75354749e-05 -2.42442245e-05 3.47943462e-05] [-2.75354749e-05 2.42442245e-05 -3.47943462e-05] [ 2.75354749e-05 -2.42442245e-05 -3.47943462e-05] [ 3.47943462e-05 2.75354749e-05 2.42442245e-05] [ 3.47943462e-05 -2.75354749e-05 -2.42442245e-05] [-3.47943462e-05 -2.75354749e-05 2.42442245e-05] [-3.47943462e-05 2.75354749e-05 -2.42442245e-05] [ 2.42442245e-05 3.47943462e-05 2.75354749e-05] [-2.42442245e-05 3.47943462e-05 -2.75354749e-05] [ 2.42442245e-05 -3.47943462e-05 -2.75354749e-05] [-2.42442245e-05 -3.47943462e-05 2.75354749e-05] [ 4.63547362e-05 1.18784258e-06 2.64170996e-05] [-4.63547362e-05 -1.18784258e-06 2.64170996e-05] [-4.63547362e-05 1.18784258e-06 -2.64170996e-05] [ 4.63547362e-05 -1.18784258e-06 -2.64170996e-05] [ 2.64170996e-05 4.63547362e-05 1.18784258e-06] [ 2.64170996e-05 -4.63547362e-05 -1.18784258e-06] [-2.64170996e-05 -4.63547362e-05 1.18784258e-06] [-2.64170996e-05 4.63547362e-05 -1.18784258e-06] [ 1.18784258e-06 2.64170996e-05 4.63547362e-05] [-1.18784258e-06 2.64170996e-05 -4.63547362e-05] [ 1.18784258e-06 -2.64170996e-05 -4.63547362e-05] [-1.18784258e-06 -2.64170996e-05 4.63547362e-05] [ 4.63547362e-05 1.18784258e-06 2.64170996e-05] [-4.63547362e-05 -1.18784258e-06 2.64170996e-05] [-4.63547362e-05 1.18784258e-06 -2.64170996e-05] [ 4.63547362e-05 -1.18784258e-06 -2.64170996e-05] [ 2.64170996e-05 4.63547362e-05 1.18784258e-06] [ 2.64170996e-05 -4.63547362e-05 -1.18784258e-06] [-2.64170996e-05 -4.63547362e-05 1.18784258e-06] [-2.64170996e-05 4.63547362e-05 -1.18784258e-06] [ 1.18784258e-06 2.64170996e-05 4.63547362e-05] [-1.18784258e-06 2.64170996e-05 -4.63547362e-05] [ 1.18784258e-06 -2.64170996e-05 -4.63547362e-05] [-1.18784258e-06 -2.64170996e-05 4.63547362e-05] [-4.63547362e-05 -1.18784258e-06 -2.64170996e-05] [ 4.63547362e-05 1.18784258e-06 -2.64170996e-05] [ 4.63547362e-05 -1.18784258e-06 2.64170996e-05] [-4.63547362e-05 1.18784258e-06 2.64170996e-05] [-2.64170996e-05 -4.63547362e-05 -1.18784258e-06] [-2.64170996e-05 4.63547362e-05 1.18784258e-06] [ 2.64170996e-05 4.63547362e-05 -1.18784258e-06] [ 2.64170996e-05 -4.63547362e-05 1.18784258e-06] [-1.18784258e-06 -2.64170996e-05 -4.63547362e-05] [ 1.18784258e-06 -2.64170996e-05 4.63547362e-05] [-1.18784258e-06 2.64170996e-05 4.63547362e-05] [ 1.18784258e-06 2.64170996e-05 -4.63547362e-05] [-4.63547362e-05 -1.18784258e-06 -2.64170996e-05] [ 4.63547362e-05 1.18784258e-06 -2.64170996e-05] [ 4.63547362e-05 -1.18784258e-06 2.64170996e-05] [-4.63547362e-05 1.18784258e-06 2.64170996e-05] [-2.64170996e-05 -4.63547362e-05 -1.18784258e-06] [-2.64170996e-05 4.63547362e-05 1.18784258e-06] [ 2.64170996e-05 4.63547362e-05 -1.18784258e-06] [ 2.64170996e-05 -4.63547362e-05 1.18784258e-06] [-1.18784258e-06 -2.64170996e-05 -4.63547362e-05] [ 1.18784258e-06 -2.64170996e-05 4.63547362e-05] [-1.18784258e-06 2.64170996e-05 4.63547362e-05] [ 1.18784258e-06 2.64170996e-05 -4.63547362e-05]] stress = [-2.48016457e-06 -2.48016457e-06 -2.48016457e-06 0.00000000e+00 0.00000000e+00 3.62650125e-33] energy per atom = -19.190652927608536 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0