element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 21:50:37 -1312.352578 1.3410 BFGS: 1 21:50:38 -1313.151040 0.6124 BFGS: 2 21:50:39 -1313.354142 0.3988 BFGS: 3 21:50:41 -1313.495595 0.4074 BFGS: 4 21:50:42 -1313.588172 0.2116 BFGS: 5 21:50:43 -1313.617452 0.2088 BFGS: 6 21:50:44 -1313.637406 0.1999 BFGS: 7 21:50:44 -1313.661981 0.1815 BFGS: 8 21:50:45 -1313.693580 0.2068 BFGS: 9 21:50:45 -1313.729188 0.1851 BFGS: 10 21:50:46 -1313.756051 0.1740 BFGS: 11 21:50:47 -1313.784621 0.1784 BFGS: 12 21:50:47 -1313.811027 0.1842 BFGS: 13 21:50:48 -1313.834520 0.1278 BFGS: 14 21:50:49 -1313.851523 0.1321 BFGS: 15 21:50:49 -1313.864576 0.1444 BFGS: 16 21:50:51 -1313.877729 0.1449 BFGS: 17 21:50:52 -1313.890999 0.1305 BFGS: 18 21:50:53 -1313.902092 0.1154 BFGS: 19 21:50:54 -1313.908971 0.0900 BFGS: 20 21:50:54 -1313.915749 0.0896 BFGS: 21 21:50:54 -1313.920700 0.0883 BFGS: 22 21:50:55 -1313.924132 0.0857 BFGS: 23 21:50:55 -1313.925906 0.0825 BFGS: 24 21:50:56 -1313.926916 0.0791 BFGS: 25 21:50:57 -1313.927927 0.0745 BFGS: 26 21:50:58 -1313.929202 0.0681 BFGS: 27 21:50:59 -1313.930915 0.0648 BFGS: 28 21:50:59 -1313.932650 0.0755 BFGS: 29 21:51:00 -1313.934368 0.0650 BFGS: 30 21:51:01 -1313.936178 0.0522 BFGS: 31 21:51:01 -1313.938288 0.0554 BFGS: 32 21:51:01 -1313.941959 0.0535 BFGS: 33 21:51:01 -1313.945610 0.0794 BFGS: 34 21:51:02 -1313.951959 0.0835 BFGS: 35 21:51:03 -1313.956068 0.0683 BFGS: 36 21:51:03 -1313.960434 0.0635 BFGS: 37 21:51:04 -1313.964427 0.0724 BFGS: 38 21:51:04 -1313.967492 0.0724 BFGS: 39 21:51:05 -1313.970429 0.0661 BFGS: 40 21:51:05 -1313.972357 0.0938 BFGS: 41 21:51:06 -1313.979497 0.0990 BFGS: 42 21:51:06 -1313.984277 0.0872 BFGS: 43 21:51:07 -1313.989055 0.0784 BFGS: 44 21:51:08 -1313.994645 0.0845 BFGS: 45 21:51:08 -1313.998930 0.0870 BFGS: 46 21:51:09 -1314.003373 0.0854 BFGS: 47 21:51:10 -1314.007316 0.0807 BFGS: 48 21:51:12 -1314.010988 0.0736 BFGS: 49 21:51:13 -1314.015124 0.0644 BFGS: 50 21:51:13 -1314.018637 0.0607 BFGS: 51 21:51:14 -1314.023025 0.0690 BFGS: 52 21:51:15 -1314.026253 0.0737 BFGS: 53 21:51:15 -1314.029344 0.0745 BFGS: 54 21:51:16 -1314.032177 0.0701 BFGS: 55 21:51:17 -1314.035788 0.0579 BFGS: 56 21:51:18 -1314.037830 0.0446 BFGS: 57 21:51:20 -1314.040955 0.0507 BFGS: 58 21:51:20 -1314.043812 0.0472 BFGS: 59 21:51:22 -1314.045879 0.0475 BFGS: 60 21:51:22 -1314.048980 0.0460 BFGS: 61 21:51:23 -1314.052520 0.0403 BFGS: 62 21:51:25 -1314.056980 0.0451 BFGS: 63 21:51:26 -1314.058862 0.0449 BFGS: 64 21:51:28 -1314.060403 0.0413 BFGS: 65 21:51:29 -1314.061416 0.0422 BFGS: 66 21:51:30 -1314.064647 0.0472 BFGS: 67 21:51:31 -1314.066860 0.0500 BFGS: 68 21:51:32 -1314.070816 0.0496 BFGS: 69 21:51:33 -1314.074617 0.0541 BFGS: 70 21:51:34 -1314.078593 0.0549 BFGS: 71 21:51:35 -1314.082684 0.0489 BFGS: 72 21:51:36 -1314.084887 0.0419 BFGS: 73 21:51:37 -1314.086612 0.0313 BFGS: 74 21:51:38 -1314.088162 0.0265 BFGS: 75 21:51:38 -1314.089472 0.0158 BFGS: 76 21:51:39 -1314.090643 0.0153 BFGS: 77 21:51:40 -1314.090849 0.0155 BFGS: 78 21:51:41 -1314.091701 0.0154 BFGS: 79 21:51:42 -1314.091827 0.0163 BFGS: 80 21:51:42 -1314.090514 0.0194 BFGS: 81 21:51:44 -1314.090008 0.0217 BFGS: 82 21:51:44 -1314.090428 0.0205 BFGS: 83 21:51:45 -1314.092109 0.0128 BFGS: 84 21:51:45 -1314.093261 0.0107 BFGS: 85 21:51:46 -1314.094173 0.0096 BFGS: 86 21:51:46 -1314.094281 0.0100 BFGS: 87 21:51:47 -1314.094374 0.0101 BFGS: 88 21:51:47 -1314.094490 0.0101 BFGS: 89 21:51:48 -1314.094618 0.0094 BFGS: 90 21:51:49 -1314.094658 0.0101 BFGS: 91 21:51:49 -1314.094672 0.0106 BFGS: 92 21:51:50 -1314.094696 0.0106 BFGS: 93 21:51:50 -1314.094747 0.0104 BFGS: 94 21:51:52 -1314.094778 0.0098 BFGS: 95 21:51:52 -1314.094800 0.0092 BFGS: 96 21:51:53 -1314.094847 0.0085 BFGS: 97 21:51:53 -1314.095011 0.0091 BFGS: 98 21:51:55 -1314.095873 0.0115 BFGS: 99 21:51:56 -1314.095268 0.0124 BFGS: 100 21:51:57 -1314.096212 0.0108 BFGS: 101 21:51:58 -1314.096252 0.0086 BFGS: 102 21:51:59 -1314.096306 0.0044 BFGS: 103 21:51:59 -1314.096345 0.0041 BFGS: 104 21:52:00 -1314.096338 0.0037 BFGS: 105 21:52:00 -1314.096349 0.0036 BFGS: 106 21:52:01 -1314.096345 0.0035 BFGS: 107 21:52:03 -1314.096337 0.0033 BFGS: 108 21:52:04 -1314.096348 0.0033 BFGS: 109 21:52:05 -1314.096375 0.0045 BFGS: 110 21:52:06 -1314.096400 0.0057 BFGS: 111 21:52:07 -1314.096424 0.0059 BFGS: 112 21:52:07 -1314.096513 0.0043 BFGS: 113 21:52:08 -1314.096633 0.0024 BFGS: 114 21:52:09 -1314.097376 0.0025 BFGS: 115 21:52:10 -1314.097370 0.0025 BFGS: 116 21:52:11 -1314.097377 0.0025 BFGS: 117 21:52:12 -1314.097378 0.0025 BFGS: 118 21:52:13 -1314.097365 0.0025 BFGS: 119 21:52:14 -1314.097375 0.0026 BFGS: 120 21:52:16 -1314.097362 0.0042 BFGS: 121 21:52:18 -1314.096641 0.0061 BFGS: 122 21:52:19 -1314.096610 0.0070 BFGS: 123 21:52:19 -1314.096547 0.0050 BFGS: 124 21:52:20 -1314.096603 0.0014 BFGS: 125 21:52:20 -1314.096602 0.0002 BFGS: 126 21:52:21 -1314.096599 0.0000 BFGS: 127 21:52:22 -1314.096607 0.0000 BFGS: 128 21:52:23 -1314.096686 0.0002 BFGS: 129 21:52:24 -1314.096586 0.0017 BFGS: 130 21:52:25 -1314.096604 0.0000 BFGS: 131 21:52:26 -1314.096610 0.0000 BFGS: 132 21:52:27 -1314.096603 0.0000 BFGS: 133 21:52:28 -1314.096612 0.0000 BFGS: 134 21:52:29 -1314.096602 0.0000 BFGS: 135 21:52:30 -1314.096610 0.0000 BFGS: 136 21:52:31 -1314.096605 0.0000 BFGS: 137 21:52:32 -1314.096607 0.0000 BFGS: 138 21:52:33 -1314.096606 0.0000 BFGS: 139 21:52:35 -1314.096614 0.0000 BFGS: 140 21:52:37 -1314.096599 0.0000 BFGS: 141 21:52:38 -1314.096609 0.0000 BFGS: 142 21:52:39 -1314.096597 0.0000 BFGS: 143 21:52:39 -1314.096599 0.0000 BFGS: 144 21:52:39 -1314.096588 0.0000 BFGS: 145 21:52:39 -1314.096690 0.0002 BFGS: 146 21:52:40 -1314.096580 0.0001 BFGS: 147 21:52:40 -1314.096591 0.0000 BFGS: 148 21:52:42 -1314.096591 0.0000 BFGS: 149 21:52:43 -1314.096601 0.0000 BFGS: 150 21:52:44 -1314.096592 0.0000 BFGS: 151 21:52:46 -1314.096587 0.0000 BFGS: 152 21:52:47 -1314.096615 0.0000 BFGS: 153 21:52:48 -1314.096605 0.0000 BFGS: 154 21:52:49 -1314.096607 0.0000 BFGS: 155 21:52:50 -1314.096678 0.0002 BFGS: 156 21:52:50 -1314.096583 0.0000 BFGS: 157 21:52:50 -1314.096602 0.0000 BFGS: 158 21:52:52 -1314.096613 0.0000 BFGS: 159 21:52:53 -1314.096617 0.0000 BFGS: 160 21:52:54 -1314.096610 0.0000 BFGS: 161 21:52:55 -1314.096602 0.0000 BFGS: 162 21:52:55 -1314.096604 0.0000 BFGS: 163 21:52:56 -1314.096594 0.0000 BFGS: 164 21:52:56 -1314.096599 0.0002 BFGS: 165 21:52:56 -1314.096609 0.0000 BFGS: 166 21:52:57 -1314.096599 0.0000 BFGS: 167 21:52:58 -1314.096606 0.0000 BFGS: 168 21:52:59 -1314.096611 0.0000 BFGS: 169 21:53:00 -1314.096609 0.0000 BFGS: 170 21:53:01 -1314.096605 0.0000 BFGS: 171 21:53:04 -1314.096598 0.0000 BFGS: 172 21:53:04 -1314.096614 0.0000 BFGS: 173 21:53:06 -1314.096612 0.0000 BFGS: 174 21:53:07 -1314.096595 0.0000 BFGS: 175 21:53:07 -1314.096603 0.0000 BFGS: 176 21:53:08 -1314.096609 0.0000 BFGS: 177 21:53:09 -1314.096612 0.0000 BFGS: 178 21:53:09 -1314.096600 0.0000 BFGS: 179 21:53:10 -1314.096608 0.0000 BFGS: 180 21:53:10 -1314.096603 0.0000 BFGS: 181 21:53:10 -1314.096607 0.0000 BFGS: 182 21:53:11 -1314.096602 0.0000 BFGS: 183 21:53:11 -1314.096609 0.0000 BFGS: 184 21:53:12 -1314.096590 0.0000 BFGS: 185 21:53:12 -1314.096607 0.0000 BFGS: 186 21:53:13 -1314.096606 0.0000 BFGS: 187 21:53:13 -1314.096607 0.0000 BFGS: 188 21:53:15 -1314.096603 0.0000 BFGS: 189 21:53:17 -1314.096611 0.0000 BFGS: 190 21:53:17 -1314.096600 0.0000 BFGS: 191 21:53:18 -1314.096605 0.0000 BFGS: 192 21:53:19 -1314.096609 0.0000 BFGS: 193 21:53:20 -1314.096609 0.0000 BFGS: 194 21:53:22 -1314.096606 0.0000 BFGS: 195 21:53:23 -1314.096595 0.0000 BFGS: 196 21:53:24 -1314.096597 0.0000 BFGS: 197 21:53:25 -1314.096602 0.0000 BFGS: 198 21:53:26 -1314.096590 0.0000 BFGS: 199 21:53:27 -1314.096594 0.0000 BFGS: 200 21:53:28 -1314.096603 0.0000 BFGS: 201 21:53:28 -1314.096598 0.0000 BFGS: 202 21:53:29 -1314.096605 0.0000 BFGS: 203 21:53:30 -1314.096608 0.0000 BFGS: 204 21:53:30 -1314.096600 0.0000 BFGS: 205 21:53:30 -1314.096594 0.0000 BFGS: 206 21:53:32 -1314.096601 0.0000 BFGS: 207 21:53:32 -1314.096598 0.0000 BFGS: 208 21:53:33 -1314.096609 0.0000 BFGS: 209 21:53:34 -1314.096608 0.0000 BFGS: 210 21:53:36 -1314.096596 0.0000 BFGS: 211 21:53:37 -1314.096603 0.0000 BFGS: 212 21:53:39 -1314.096595 0.0000 BFGS: 213 21:53:41 -1314.096602 0.0000 BFGS: 214 21:53:42 -1314.096597 0.0000 BFGS: 215 21:53:44 -1314.096608 0.0000 BFGS: 216 21:53:44 -1314.096601 0.0000 BFGS: 217 21:53:46 -1314.096605 0.0000 BFGS: 218 21:53:46 -1314.096606 0.0000 BFGS: 219 21:53:46 -1314.096593 0.0000 BFGS: 220 21:53:46 -1314.096600 0.0000 BFGS: 221 21:53:47 -1314.096602 0.0000 BFGS: 222 21:53:48 -1314.096602 0.0000 BFGS: 223 21:53:48 -1314.096606 0.0000 BFGS: 224 21:53:49 -1314.096606 0.0000 BFGS: 225 21:53:50 -1314.096603 0.0000 BFGS: 226 21:53:52 -1314.096608 0.0000 BFGS: 227 21:53:53 -1314.096607 0.0000 BFGS: 228 21:53:53 -1314.096603 0.0000 BFGS: 229 21:53:54 -1314.096604 0.0000 BFGS: 230 21:53:55 -1314.096606 0.0000 BFGS: 231 21:53:56 -1314.096600 0.0000 BFGS: 232 21:53:57 -1314.096609 0.0000 BFGS: 233 21:53:58 -1314.096607 0.0000 BFGS: 234 21:53:59 -1314.096599 0.0000 BFGS: 235 21:54:03 -1314.096610 0.0000 BFGS: 236 21:54:05 -1314.096606 0.0000 BFGS: 237 21:54:06 -1314.096603 0.0000 BFGS: 238 21:54:07 -1314.096603 0.0000 BFGS: 239 21:54:09 -1314.096606 0.0000 BFGS: 240 21:54:10 -1314.096609 0.0000 BFGS: 241 21:54:10 -1314.096600 0.0000 BFGS: 242 21:54:11 -1314.096606 0.0000 BFGS: 243 21:54:11 -1314.096589 0.0000 BFGS: 244 21:54:12 -1314.096613 0.0000 BFGS: 245 21:54:13 -1314.096605 0.0000 BFGS: 246 21:54:14 -1314.096608 0.0000 BFGS: 247 21:54:15 -1314.096599 0.0000 BFGS: 248 21:54:15 -1314.096688 0.0002 BFGS: 249 21:54:15 -1314.096605 0.0000 BFGS: 250 21:54:16 -1314.096597 0.0000 BFGS: 251 21:54:16 -1314.096597 0.0000 BFGS: 252 21:54:18 -1314.096600 0.0000 BFGS: 253 21:54:18 -1314.096601 0.0000 BFGS: 254 21:54:18 -1314.096601 0.0000 BFGS: 255 21:54:19 -1314.096606 0.0000 BFGS: 256 21:54:19 -1314.096596 0.0000 BFGS: 257 21:54:19 -1314.096607 0.0000 BFGS: 258 21:54:21 -1314.096601 0.0000 BFGS: 259 21:54:22 -1314.096605 0.0000 BFGS: 260 21:54:23 -1314.096602 0.0000 BFGS: 261 21:54:23 -1314.096601 0.0000 BFGS: 262 21:54:24 -1314.096604 0.0000 BFGS: 263 21:54:25 -1314.096601 0.0000 BFGS: 264 21:54:26 -1314.096603 0.0000 BFGS: 265 21:54:27 -1314.096603 0.0000 BFGS: 266 21:54:27 -1314.096599 0.0000 BFGS: 267 21:54:28 -1314.096592 0.0000 BFGS: 268 21:54:30 -1314.096605 0.0000 BFGS: 269 21:54:31 -1314.096600 0.0000 BFGS: 270 21:54:34 -1314.096604 0.0000 BFGS: 271 21:54:35 -1314.096604 0.0000 BFGS: 272 21:54:36 -1314.096599 0.0000 BFGS: 273 21:54:38 -1314.096605 0.0000 BFGS: 274 21:54:40 -1314.096592 0.0000 BFGS: 275 21:54:40 -1314.096600 0.0000 BFGS: 276 21:54:41 -1314.096593 0.0000 BFGS: 277 21:54:41 -1314.096601 0.0000 BFGS: 278 21:54:42 -1314.096605 0.0000 BFGS: 279 21:54:43 -1314.096599 0.0000 BFGS: 280 21:54:45 -1314.096605 0.0000 BFGS: 281 21:54:45 -1314.096604 0.0000 BFGS: 282 21:54:46 -1314.096600 0.0000 BFGS: 283 21:54:47 -1314.096605 0.0000 BFGS: 284 21:54:48 -1314.096605 0.0000 BFGS: 285 21:54:50 -1314.096599 0.0000 BFGS: 286 21:54:52 -1314.096593 0.0000 BFGS: 287 21:54:54 -1314.096600 0.0000 BFGS: 288 21:54:55 -1314.096605 0.0000 BFGS: 289 21:54:56 -1314.096604 0.0000 BFGS: 290 21:54:58 -1314.096604 0.0000 BFGS: 291 21:55:00 -1314.096603 0.0000 BFGS: 292 21:55:01 -1314.096601 0.0000 BFGS: 293 21:55:04 -1314.096604 0.0000 BFGS: 294 21:55:07 -1314.096602 0.0000 BFGS: 295 21:55:08 -1314.096607 0.0000 BFGS: 296 21:55:11 -1314.096601 0.0000 BFGS: 297 21:55:14 -1314.096603 0.0000 BFGS: 298 21:55:15 -1314.096602 0.0000 BFGS: 299 21:55:16 -1314.096603 0.0000 BFGS: 300 21:55:17 -1314.096602 0.0000 BFGS: 301 21:55:18 -1314.096608 0.0000 BFGS: 302 21:55:20 -1314.096602 0.0000 BFGS: 303 21:55:21 -1314.096592 0.0000 BFGS: 304 21:55:23 -1314.096588 0.0000 BFGS: 305 21:55:25 -1314.096606 0.0000 BFGS: 306 21:55:26 -1314.096597 0.0000 BFGS: 307 21:55:28 -1314.096609 0.0000 BFGS: 308 21:55:28 -1314.096604 0.0000 BFGS: 309 21:55:29 -1314.096601 0.0000 BFGS: 310 21:55:30 -1314.096594 0.0000 BFGS: 311 21:55:32 -1314.096605 0.0000 BFGS: 312 21:55:33 -1314.096594 0.0000 BFGS: 313 21:55:33 -1314.096597 0.0000 BFGS: 314 21:55:34 -1314.096606 0.0000 BFGS: 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0.0000 BFGS: 9858 23:03:50 -1314.096592 0.0000 BFGS: 9859 23:03:50 -1314.096603 0.0000 BFGS: 9860 23:03:51 -1314.096602 0.0000 BFGS: 9861 23:03:51 -1314.096590 0.0000 BFGS: 9862 23:03:51 -1314.096601 0.0000 BFGS: 9863 23:03:52 -1314.096605 0.0000 BFGS: 9864 23:03:52 -1314.096598 0.0000 BFGS: 9865 23:03:52 -1314.096606 0.0000 BFGS: 9866 23:03:53 -1314.096599 0.0000 BFGS: 9867 23:03:53 -1314.096604 0.0000 BFGS: 9868 23:03:53 -1314.096591 0.0000 BFGS: 9869 23:03:54 -1314.096602 0.0000 BFGS: 9870 23:03:54 -1314.096600 0.0000 BFGS: 9871 23:03:54 -1314.096608 0.0000 BFGS: 9872 23:03:55 -1314.096600 0.0000 BFGS: 9873 23:03:55 -1314.096602 0.0000 BFGS: 9874 23:03:55 -1314.096597 0.0000 BFGS: 9875 23:03:55 -1314.096609 0.0000 BFGS: 9876 23:03:55 -1314.096598 0.0000 BFGS: 9877 23:03:55 -1314.096603 0.0000 BFGS: 9878 23:03:56 -1314.096601 0.0000 BFGS: 9879 23:03:56 -1314.096604 0.0000 BFGS: 9880 23:03:56 -1314.096604 0.0000 BFGS: 9881 23:03:56 -1314.096598 0.0000 BFGS: 9882 23:03:57 -1314.096604 0.0000 BFGS: 9883 23:03:57 -1314.096603 0.0000 BFGS: 9884 23:03:57 -1314.096602 0.0000 BFGS: 9885 23:03:57 -1314.096603 0.0000 BFGS: 9886 23:03:58 -1314.096600 0.0000 BFGS: 9887 23:03:58 -1314.096607 0.0000 BFGS: 9888 23:03:58 -1314.096588 0.0000 BFGS: 9889 23:03:59 -1314.096606 0.0000 BFGS: 9890 23:03:59 -1314.096602 0.0000 BFGS: 9891 23:03:59 -1314.096600 0.0000 BFGS: 9892 23:04:00 -1314.096606 0.0000 BFGS: 9893 23:04:00 -1314.096599 0.0000 BFGS: 9894 23:04:00 -1314.096603 0.0000 BFGS: 9895 23:04:00 -1314.096606 0.0000 BFGS: 9896 23:04:00 -1314.096600 0.0000 BFGS: 9897 23:04:01 -1314.096602 0.0000 BFGS: 9898 23:04:01 -1314.096598 0.0000 BFGS: 9899 23:04:01 -1314.096607 0.0000 BFGS: 9900 23:04:01 -1314.096599 0.0000 BFGS: 9901 23:04:01 -1314.096604 0.0000 BFGS: 9902 23:04:01 -1314.096606 0.0000 BFGS: 9903 23:04:01 -1314.096598 0.0000 BFGS: 9904 23:04:01 -1314.096604 0.0000 BFGS: 9905 23:04:01 -1314.096587 0.0000 BFGS: 9906 23:04:02 -1314.096609 0.0000 BFGS: 9907 23:04:02 -1314.096603 0.0000 BFGS: 9908 23:04:02 -1314.096597 0.0000 BFGS: 9909 23:04:02 -1314.096606 0.0000 BFGS: 9910 23:04:02 -1314.096602 0.0000 BFGS: 9911 23:04:02 -1314.096593 0.0000 BFGS: 9912 23:04:03 -1314.096601 0.0000 BFGS: 9913 23:04:03 -1314.096600 0.0000 BFGS: 9914 23:04:03 -1314.096607 0.0000 BFGS: 9915 23:04:03 -1314.096599 0.0000 BFGS: 9916 23:04:04 -1314.096603 0.0000 BFGS: 9917 23:04:04 -1314.096603 0.0000 BFGS: 9918 23:04:04 -1314.096602 0.0000 BFGS: 9919 23:04:04 -1314.096605 0.0000 BFGS: 9920 23:04:04 -1314.096598 0.0000 BFGS: 9921 23:04:04 -1314.096605 0.0000 BFGS: 9922 23:04:05 -1314.096605 0.0000 BFGS: 9923 23:04:05 -1314.096598 0.0000 BFGS: 9924 23:04:05 -1314.096592 0.0000 BFGS: 9925 23:04:05 -1314.096595 0.0000 BFGS: 9926 23:04:05 -1314.096602 0.0000 BFGS: 9927 23:04:06 -1314.096603 0.0000 BFGS: 9928 23:04:06 -1314.096597 0.0000 BFGS: 9929 23:04:06 -1314.096689 0.0002 BFGS: 9930 23:04:06 -1314.096585 0.0000 BFGS: 9931 23:04:06 -1314.096685 0.0002 BFGS: 9932 23:04:06 -1314.096596 0.0000 BFGS: 9933 23:04:06 -1314.096596 0.0000 BFGS: 9934 23:04:06 -1314.096603 0.0000 BFGS: 9935 23:04:07 -1314.096596 0.0000 BFGS: 9936 23:04:07 -1314.096602 0.0000 BFGS: 9937 23:04:07 -1314.096599 0.0000 BFGS: 9938 23:04:07 -1314.096598 0.0000 BFGS: 9939 23:04:07 -1314.096602 0.0000 BFGS: 9940 23:04:07 -1314.096598 0.0000 BFGS: 9941 23:04:07 -1314.096601 0.0000 BFGS: 9942 23:04:08 -1314.096598 0.0000 BFGS: 9943 23:04:08 -1314.096603 0.0000 BFGS: 9944 23:04:08 -1314.096584 0.0000 BFGS: 9945 23:04:08 -1314.096607 0.0000 BFGS: 9946 23:04:08 -1314.096598 0.0000 BFGS: 9947 23:04:08 -1314.096589 0.0000 BFGS: 9948 23:04:09 -1314.096598 0.0000 BFGS: 9949 23:04:09 -1314.096605 0.0000 BFGS: 9950 23:04:09 -1314.096601 0.0000 BFGS: 9951 23:04:09 -1314.096588 0.0000 BFGS: 9952 23:04:09 -1314.096603 0.0000 BFGS: 9953 23:04:09 -1314.096676 0.0002 BFGS: 9954 23:04:09 -1314.096590 0.0000 BFGS: 9955 23:04:09 -1314.096587 0.0000 BFGS: 9956 23:04:09 -1314.096588 0.0000 BFGS: 9957 23:04:10 -1314.096599 0.0000 BFGS: 9958 23:04:10 -1314.096596 0.0000 BFGS: 9959 23:04:10 -1314.096603 0.0000 BFGS: 9960 23:04:10 -1314.096598 0.0000 BFGS: 9961 23:04:10 -1314.096588 0.0000 BFGS: 9962 23:04:10 -1314.096601 0.0000 BFGS: 9963 23:04:10 -1314.096603 0.0000 BFGS: 9964 23:04:10 -1314.096595 0.0000 BFGS: 9965 23:04:11 -1314.096591 0.0000 BFGS: 9966 23:04:11 -1314.096584 0.0000 BFGS: 9967 23:04:11 -1314.096607 0.0000 BFGS: 9968 23:04:11 -1314.096597 0.0000 BFGS: 9969 23:04:11 -1314.096601 0.0000 BFGS: 9970 23:04:11 -1314.096598 0.0000 BFGS: 9971 23:04:12 -1314.096607 0.0000 BFGS: 9972 23:04:12 -1314.096584 0.0000 BFGS: 9973 23:04:12 -1314.096605 0.0000 BFGS: 9974 23:04:12 -1314.096599 0.0000 BFGS: 9975 23:04:12 -1314.096601 0.0000 BFGS: 9976 23:04:13 -1314.096598 0.0000 BFGS: 9977 23:04:13 -1314.096603 0.0000 BFGS: 9978 23:04:13 -1314.096585 0.0000 BFGS: 9979 23:04:13 -1314.096609 0.0000 BFGS: 9980 23:04:13 -1314.096588 0.0000 BFGS: 9981 23:04:13 -1314.096601 0.0000 BFGS: 9982 23:04:14 -1314.096597 0.0000 BFGS: 9983 23:04:14 -1314.096605 0.0000 BFGS: 9984 23:04:14 -1314.096597 0.0000 BFGS: 9985 23:04:14 -1314.096603 0.0000 BFGS: 9986 23:04:14 -1314.096594 0.0000 BFGS: 9987 23:04:15 -1314.096598 0.0000 BFGS: 9988 23:04:15 -1314.096604 0.0000 BFGS: 9989 23:04:15 -1314.096599 0.0000 BFGS: 9990 23:04:15 -1314.096600 0.0000 BFGS: 9991 23:04:15 -1314.096604 0.0000 BFGS: 9992 23:04:15 -1314.096597 0.0000 BFGS: 9993 23:04:16 -1314.096606 0.0000 BFGS: 9994 23:04:16 -1314.096600 0.0000 BFGS: 9995 23:04:16 -1314.096602 0.0000 BFGS: 9996 23:04:16 -1314.096603 0.0000 BFGS: 9997 23:04:17 -1314.096598 0.0000 BFGS: 9998 23:04:17 -1314.096603 0.0000 BFGS: 9999 23:04:17 -1314.096602 0.0000 BFGS: 10000 23:04:17 -1314.096603 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.630435853342633e-07 eV/Angstrom Maximum stress component: 1.758459347195885e-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 = [[1.00478640e-01 0.00000000e+00 1.63088652e-35] [8.99521360e-01 0.00000000e+00 0.00000000e+00] [6.00478640e-01 5.00000000e-01 6.79993592e-35] [3.99521360e-01 5.00000000e-01 0.00000000e+00] [2.93437146e-01 0.00000000e+00 0.00000000e+00] [7.06562854e-01 0.00000000e+00 5.30404403e-35] [7.93437146e-01 5.00000000e-01 0.00000000e+00] [2.06562854e-01 5.00000000e-01 6.19920220e-35] [1.74337224e-16 2.08952287e-01 5.00000000e-01] [1.74337224e-16 7.91047713e-01 5.00000000e-01] [5.00000000e-01 7.08952287e-01 5.00000000e-01] [5.00000000e-01 2.91047713e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 4.60920588e-01] [7.50000000e-01 7.50000000e-01 4.60920588e-01] [7.50000000e-01 2.50000000e-01 5.39079412e-01] [2.50000000e-01 7.50000000e-01 5.39079412e-01] [6.90575257e-01 8.47010046e-01 1.33572141e-01] [3.09424743e-01 1.52989954e-01 1.33572141e-01] [3.09424743e-01 8.47010046e-01 8.66427859e-01] [6.90575257e-01 1.52989954e-01 8.66427859e-01] [1.90575257e-01 3.47010046e-01 1.33572141e-01] [8.09424743e-01 6.52989954e-01 1.33572141e-01] [8.09424743e-01 3.47010046e-01 8.66427859e-01] [1.90575257e-01 6.52989954e-01 8.66427859e-01] [7.00964457e-01 8.84145377e-01 6.34589918e-01] [2.99035543e-01 1.15854623e-01 6.34589918e-01] [2.99035543e-01 8.84145377e-01 3.65410082e-01] [7.00964457e-01 1.15854623e-01 3.65410082e-01] [2.00964457e-01 3.84145377e-01 6.34589918e-01] [7.99035543e-01 6.15854623e-01 6.34589918e-01] [7.99035543e-01 3.84145377e-01 3.65410082e-01] [2.00964457e-01 6.15854623e-01 3.65410082e-01] [6.22637299e-01 7.62883198e-01 4.80111615e-01] [3.77362701e-01 2.37116802e-01 4.80111615e-01] [3.77362701e-01 7.62883198e-01 5.19888385e-01] [6.22637299e-01 2.37116802e-01 5.19888385e-01] [1.22637299e-01 2.62883198e-01 4.80111615e-01] [8.77362701e-01 7.37116802e-01 4.80111615e-01] [8.77362701e-01 2.62883198e-01 5.19888385e-01] [1.22637299e-01 7.37116802e-01 5.19888385e-01] [5.84818321e-01 6.52357517e-01 1.43134586e-01] [4.15181679e-01 3.47642483e-01 1.43134586e-01] [4.15181679e-01 6.52357517e-01 8.56865414e-01] [5.84818321e-01 3.47642483e-01 8.56865414e-01] [8.48183209e-02 1.52357517e-01 1.43134586e-01] [9.15181679e-01 8.47642483e-01 1.43134586e-01] [9.15181679e-01 1.52357517e-01 8.56865414e-01] [8.48183209e-02 8.47642483e-01 8.56865414e-01] [5.96616789e-01 6.16076490e-01 6.39649535e-01] [4.03383211e-01 3.83923510e-01 6.39649535e-01] [4.03383211e-01 6.16076490e-01 3.60350465e-01] [5.96616789e-01 3.83923510e-01 3.60350465e-01] [9.66167885e-02 1.16076490e-01 6.39649535e-01] [9.03383211e-01 8.83923510e-01 6.39649535e-01] [9.03383211e-01 1.16076490e-01 3.60350465e-01] [9.66167885e-02 8.83923510e-01 3.60350465e-01] [1.97330153e-01 1.01783237e-01 9.51774965e-01] [8.02669847e-01 8.98216763e-01 9.51774965e-01] [8.02669847e-01 1.01783237e-01 4.82250347e-02] [1.97330153e-01 8.98216763e-01 4.82250347e-02] [6.97330153e-01 6.01783237e-01 9.51774965e-01] [3.02669847e-01 3.98216763e-01 9.51774965e-01] [3.02669847e-01 6.01783237e-01 4.82250347e-02] [6.97330153e-01 3.98216763e-01 4.82250347e-02] [6.89379036e-01 8.11802380e-01 4.27751502e-01] [3.10620964e-01 1.88197620e-01 4.27751502e-01] [3.10620964e-01 8.11802380e-01 5.72248498e-01] [6.89379036e-01 1.88197620e-01 5.72248498e-01] [1.89379036e-01 3.11802380e-01 4.27751502e-01] [8.10620964e-01 6.88197620e-01 4.27751502e-01] [8.10620964e-01 3.11802380e-01 5.72248498e-01] [1.89379036e-01 6.88197620e-01 5.72248498e-01] [5.74867785e-01 6.86453257e-01 4.37235192e-01] [4.25132215e-01 3.13546743e-01 4.37235192e-01] [4.25132215e-01 6.86453257e-01 5.62764808e-01] [5.74867785e-01 3.13546743e-01 5.62764808e-01] [7.48677853e-02 1.86453257e-01 4.37235192e-01] [9.25132215e-01 8.13546743e-01 4.37235192e-01] [9.25132215e-01 1.86453257e-01 5.62764808e-01] [7.48677853e-02 8.13546743e-01 5.62764808e-01] [1.18446306e-01 9.25396499e-02 9.32941375e-01] [8.81553694e-01 9.07460350e-01 9.32941375e-01] [8.81553694e-01 9.25396499e-02 6.70586245e-02] [1.18446306e-01 9.07460350e-01 6.70586245e-02] [6.18446306e-01 5.92539650e-01 9.32941375e-01] [3.81553694e-01 4.07460350e-01 9.32941375e-01] [3.81553694e-01 5.92539650e-01 6.70586245e-02] [6.18446306e-01 4.07460350e-01 6.70586245e-02] [2.76110884e-01 9.20854064e-02 9.26631138e-01] [7.23889116e-01 9.07914594e-01 9.26631138e-01] [7.23889116e-01 9.20854064e-02 7.33688616e-02] [2.76110884e-01 9.07914594e-01 7.33688616e-02] [7.76110884e-01 5.92085406e-01 9.26631138e-01] [2.23889116e-01 4.07914594e-01 9.26631138e-01] [2.23889116e-01 5.92085406e-01 7.33688616e-02] [7.76110884e-01 4.07914594e-01 7.33688616e-02]] cellpar = Cell([20.501502954037605, 16.642522862149402, 5.123503208271795]) forces = [[ 9.99831054e-08 0.00000000e+00 8.08346276e-30] [-9.99831054e-08 0.00000000e+00 6.06259707e-30] [ 9.99831054e-08 0.00000000e+00 0.00000000e+00] [-9.99831054e-08 0.00000000e+00 0.00000000e+00] [-7.13037934e-08 0.00000000e+00 0.00000000e+00] [ 7.13037934e-08 0.00000000e+00 0.00000000e+00] [-7.13037934e-08 0.00000000e+00 0.00000000e+00] [ 7.13037934e-08 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 3.22604661e-07 0.00000000e+00] [ 0.00000000e+00 -3.22604661e-07 0.00000000e+00] [ 0.00000000e+00 3.22604661e-07 -8.08346276e-30] [ 0.00000000e+00 -3.22604661e-07 0.00000000e+00] [-2.58765347e-28 -1.05029085e-28 1.31931254e-07] [-1.29382673e-28 8.20539728e-29 1.31931254e-07] [ 1.29382673e-28 5.25145426e-29 -1.31931254e-07] [ 2.58765347e-28 0.00000000e+00 -1.31931254e-07] [-5.79158719e-08 -1.45740514e-07 1.04982966e-07] [ 5.79158719e-08 1.45740514e-07 1.04982966e-07] [ 5.79158719e-08 -1.45740514e-07 -1.04982966e-07] [-5.79158719e-08 1.45740514e-07 -1.04982966e-07] [-5.79158719e-08 -1.45740514e-07 1.04982966e-07] [ 5.79158719e-08 1.45740514e-07 1.04982966e-07] [ 5.79158719e-08 -1.45740514e-07 -1.04982966e-07] [-5.79158719e-08 1.45740514e-07 -1.04982966e-07] [-1.92522986e-08 -7.12018156e-08 -1.09774214e-07] [ 1.92522986e-08 7.12018156e-08 -1.09774214e-07] [ 1.92522986e-08 -7.12018156e-08 1.09774214e-07] [-1.92522986e-08 7.12018156e-08 1.09774214e-07] [-1.92522986e-08 -7.12018156e-08 -1.09774214e-07] [ 1.92522986e-08 7.12018156e-08 -1.09774214e-07] [ 1.92522986e-08 -7.12018156e-08 1.09774214e-07] [-1.92522986e-08 7.12018156e-08 1.09774214e-07] [-1.55071161e-07 7.09232583e-08 1.83736305e-07] [ 1.55071161e-07 -7.09232583e-08 1.83736305e-07] [ 1.55071161e-07 7.09232583e-08 -1.83736305e-07] [-1.55071161e-07 -7.09232583e-08 -1.83736305e-07] [-1.55071161e-07 7.09232583e-08 1.83736305e-07] [ 1.55071161e-07 -7.09232583e-08 1.83736305e-07] [ 1.55071161e-07 7.09232583e-08 -1.83736305e-07] [-1.55071161e-07 -7.09232583e-08 -1.83736305e-07] [-7.22015722e-08 2.12410451e-07 1.66317717e-07] [ 7.22015722e-08 -2.12410451e-07 1.66317717e-07] [ 7.22015722e-08 2.12410451e-07 -1.66317717e-07] [-7.22015722e-08 -2.12410451e-07 -1.66317717e-07] [-7.22015722e-08 2.12410451e-07 1.66317717e-07] [ 7.22015722e-08 -2.12410451e-07 1.66317717e-07] [ 7.22015722e-08 2.12410451e-07 -1.66317717e-07] [-7.22015722e-08 -2.12410451e-07 -1.66317717e-07] [-2.91849843e-08 -2.84677296e-09 -1.89024426e-07] [ 2.91849843e-08 2.84677296e-09 -1.89024426e-07] [ 2.91849843e-08 -2.84677296e-09 1.89024426e-07] [-2.91849843e-08 2.84677296e-09 1.89024426e-07] [-2.91849843e-08 -2.84677296e-09 -1.89024426e-07] [ 2.91849843e-08 2.84677296e-09 -1.89024426e-07] [ 2.91849843e-08 -2.84677296e-09 1.89024426e-07] [-2.91849843e-08 2.84677296e-09 1.89024426e-07] [ 8.21020936e-08 -8.13474192e-08 -1.14294281e-07] [-8.21020936e-08 8.13474192e-08 -1.14294281e-07] [-8.21020936e-08 -8.13474192e-08 1.14294281e-07] [ 8.21020936e-08 8.13474192e-08 1.14294281e-07] [ 8.21020936e-08 -8.13474192e-08 -1.14294281e-07] [-8.21020936e-08 8.13474192e-08 -1.14294281e-07] [-8.21020936e-08 -8.13474192e-08 1.14294281e-07] [ 8.21020936e-08 8.13474192e-08 1.14294281e-07] [ 2.11629761e-07 2.05686935e-07 -5.63043585e-07] [-2.11629761e-07 -2.05686935e-07 -5.63043585e-07] [-2.11629761e-07 2.05686935e-07 5.63043585e-07] [ 2.11629761e-07 -2.05686935e-07 5.63043585e-07] [ 2.11629761e-07 2.05686935e-07 -5.63043585e-07] [-2.11629761e-07 -2.05686935e-07 -5.63043585e-07] [-2.11629761e-07 2.05686935e-07 5.63043585e-07] [ 2.11629761e-07 -2.05686935e-07 5.63043585e-07] [ 9.51989880e-08 -4.46991892e-07 -3.47735893e-07] [-9.51989880e-08 4.46991892e-07 -3.47735893e-07] [-9.51989880e-08 -4.46991892e-07 3.47735893e-07] [ 9.51989880e-08 4.46991892e-07 3.47735893e-07] [ 9.51989880e-08 -4.46991892e-07 -3.47735893e-07] [-9.51989880e-08 4.46991892e-07 -3.47735893e-07] [-9.51989880e-08 -4.46991892e-07 3.47735893e-07] [ 9.51989880e-08 4.46991892e-07 3.47735893e-07] [-9.94820905e-08 2.13926377e-07 2.81117218e-07] [ 9.94820905e-08 -2.13926377e-07 2.81117218e-07] [ 9.94820905e-08 2.13926377e-07 -2.81117218e-07] [-9.94820905e-08 -2.13926377e-07 -2.81117218e-07] [-9.94820905e-08 2.13926377e-07 2.81117218e-07] [ 9.94820905e-08 -2.13926377e-07 2.81117218e-07] [ 9.94820905e-08 2.13926377e-07 -2.81117218e-07] [-9.94820905e-08 -2.13926377e-07 -2.81117218e-07] [ 4.13713199e-09 2.15974798e-07 4.56025267e-07] [-4.13713199e-09 -2.15974798e-07 4.56025267e-07] [-4.13713199e-09 2.15974798e-07 -4.56025267e-07] [ 4.13713199e-09 -2.15974798e-07 -4.56025267e-07] [ 4.13713199e-09 2.15974798e-07 4.56025267e-07] [-4.13713199e-09 -2.15974798e-07 4.56025267e-07] [-4.13713199e-09 2.15974798e-07 -4.56025267e-07] [ 4.13713199e-09 -2.15974798e-07 -4.56025267e-07]] stress = [-9.97823997e-10 1.75845935e-09 1.49430608e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.688506281845171 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0