element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 14:38:57 -257.992933 23.681888 BFGS: 1 14:38:58 -272.167711 15.909270 BFGS: 2 14:38:58 -283.130881 13.983597 BFGS: 3 14:38:58 -296.957535 13.505688 BFGS: 4 14:38:58 -309.807226 12.535931 BFGS: 5 14:38:58 -321.490708 11.132994 BFGS: 6 14:38:59 -331.762435 9.379776 BFGS: 7 14:38:59 -340.363551 7.341528 BFGS: 8 14:38:59 -347.074358 5.130986 BFGS: 9 14:38:59 -351.744089 3.061148 BFGS: 10 14:38:59 -354.312688 2.626463 BFGS: 11 14:38:59 -354.946216 3.008111 BFGS: 12 14:38:59 -355.106850 3.167826 BFGS: 13 14:38:59 -355.564640 3.452850 BFGS: 14 14:38:59 -355.977726 3.639231 BFGS: 15 14:38:59 -356.367975 3.777601 BFGS: 16 14:38:59 -356.743767 3.889670 BFGS: 17 14:38:59 -357.110773 3.996629 BFGS: 18 14:38:59 -357.471997 4.083649 BFGS: 19 14:38:59 -357.830353 4.163577 BFGS: 20 14:38:59 -358.187453 4.238406 BFGS: 21 14:38:59 -358.544405 4.309408 BFGS: 22 14:38:59 -358.901937 4.377465 BFGS: 23 14:38:59 -359.260480 4.443245 BFGS: 24 14:38:59 -359.620172 4.507334 BFGS: 25 14:38:59 -359.980112 4.570820 BFGS: 26 14:39:00 -360.340841 4.633405 BFGS: 27 14:39:00 -360.702731 4.694988 BFGS: 28 14:39:00 -361.066349 4.775811 BFGS: 29 14:39:00 -361.431840 4.834762 BFGS: 30 14:39:00 -361.798948 4.893109 BFGS: 31 14:39:00 -362.168051 4.950679 BFGS: 32 14:39:00 -362.539416 5.007422 BFGS: 33 14:39:00 -362.913257 5.063340 BFGS: 34 14:39:00 -363.289761 5.118452 BFGS: 35 14:39:00 -363.669100 5.172785 BFGS: 36 14:39:00 -364.051434 5.226367 BFGS: 37 14:39:00 -364.436915 5.279224 BFGS: 38 14:39:00 -364.825685 5.331382 BFGS: 39 14:39:00 -365.217877 5.382865 BFGS: 40 14:39:00 -365.613617 5.433694 BFGS: 41 14:39:00 -366.013023 5.483888 BFGS: 42 14:39:00 -366.416204 5.533467 BFGS: 43 14:39:00 -366.823260 5.582445 BFGS: 44 14:39:00 -367.234283 5.630837 BFGS: 45 14:39:00 -367.649357 5.678655 BFGS: 46 14:39:00 -368.068557 5.725910 BFGS: 47 14:39:01 -368.491948 5.772610 BFGS: 48 14:39:01 -368.919589 5.818763 BFGS: 49 14:39:01 -369.351526 5.864373 BFGS: 50 14:39:01 -369.787798 5.909444 BFGS: 51 14:39:01 -370.228915 5.954529 BFGS: 52 14:39:02 -370.676181 5.999779 BFGS: 53 14:39:02 -371.127960 6.043165 BFGS: 54 14:39:02 -371.584070 6.086134 BFGS: 55 14:39:02 -372.044564 6.128586 BFGS: 56 14:39:02 -372.509435 6.170489 BFGS: 57 14:39:02 -372.978942 6.217847 BFGS: 58 14:39:02 -373.452527 6.258522 BFGS: 59 14:39:03 -373.930306 6.298688 BFGS: 60 14:39:03 -374.412251 6.338267 BFGS: 61 14:39:03 -374.898291 6.377230 BFGS: 62 14:39:03 -375.388336 6.415554 BFGS: 63 14:39:03 -375.882281 6.453217 BFGS: 64 14:39:03 -376.380010 6.490196 BFGS: 65 14:39:04 -376.881391 6.526466 BFGS: 66 14:39:04 -377.386280 6.562001 BFGS: 67 14:39:04 -377.894518 6.596772 BFGS: 68 14:39:04 -378.405933 6.630746 BFGS: 69 14:39:04 -378.920338 6.663892 BFGS: 70 14:39:05 -379.437529 6.696172 BFGS: 71 14:39:05 -379.957291 6.727550 BFGS: 72 14:39:05 -380.479389 6.757983 BFGS: 73 14:39:05 -381.003575 6.787429 BFGS: 74 14:39:05 -381.529582 6.815841 BFGS: 75 14:39:05 -382.057127 6.843173 BFGS: 76 14:39:06 -382.585911 6.869372 BFGS: 77 14:39:06 -383.115616 6.894383 BFGS: 78 14:39:06 -383.645910 6.918149 BFGS: 79 14:39:06 -384.176456 6.940574 BFGS: 80 14:39:06 -384.706973 6.961476 BFGS: 81 14:39:06 -385.237110 6.980764 BFGS: 82 14:39:06 -385.766492 6.998360 BFGS: 83 14:39:06 -386.294724 7.014186 BFGS: 84 14:39:07 -386.822112 7.044341 BFGS: 85 14:39:07 -387.346671 7.056402 BFGS: 86 14:39:07 -387.868762 7.066505 BFGS: 87 14:39:07 -388.387996 7.074771 BFGS: 88 14:39:07 -388.904754 7.080204 BFGS: 89 14:39:07 -389.417437 7.083662 BFGS: 90 14:39:07 -389.925709 7.084746 BFGS: 91 14:39:07 -390.429056 7.083320 BFGS: 92 14:39:07 -390.926932 7.079272 BFGS: 93 14:39:07 -391.418775 7.072490 BFGS: 94 14:39:08 -391.904005 7.062858 BFGS: 95 14:39:08 -392.382033 7.050255 BFGS: 96 14:39:08 -392.852255 7.034558 BFGS: 97 14:39:08 -393.314059 7.015641 BFGS: 98 14:39:08 -393.766825 6.993373 BFGS: 99 14:39:08 -394.209927 6.967620 BFGS: 100 14:39:08 -394.642737 6.938246 BFGS: 101 14:39:08 -395.064633 6.905112 BFGS: 102 14:39:09 -395.475155 6.870169 BFGS: 103 14:39:09 -395.874748 6.829117 BFGS: 104 14:39:09 -396.261676 6.783736 BFGS: 105 14:39:09 -396.635320 6.733996 BFGS: 106 14:39:09 -396.995175 6.965048 BFGS: 107 14:39:09 -397.340797 7.227705 BFGS: 108 14:39:09 -397.671827 7.502871 BFGS: 109 14:39:10 -397.988014 7.790841 BFGS: 110 14:39:10 -398.289251 8.091884 BFGS: 111 14:39:10 -398.575625 8.406235 BFGS: 112 14:39:10 -398.847471 8.734076 BFGS: 113 14:39:10 -399.105451 9.075531 BFGS: 114 14:39:10 -399.350660 9.430636 BFGS: 115 14:39:10 -399.584743 9.799320 BFGS: 116 14:39:11 -399.810063 10.181369 BFGS: 117 14:39:11 -400.029870 10.576389 BFGS: 118 14:39:11 -400.246787 10.980257 BFGS: 119 14:39:11 -400.460059 11.378491 BFGS: 120 14:39:11 -400.675641 11.767232 BFGS: 121 14:39:11 -400.899183 12.143065 BFGS: 122 14:39:11 -401.135517 12.503306 BFGS: 123 14:39:12 -401.388330 12.846154 BFGS: 124 14:39:12 -401.660090 13.170670 BFGS: 125 14:39:12 -401.952160 13.476636 BFGS: 126 14:39:12 -402.265023 13.764364 BFGS: 127 14:39:12 -402.598520 14.034517 BFGS: 128 14:39:12 -402.952057 14.287961 BFGS: 129 14:39:12 -403.324778 14.525658 BFGS: 130 14:39:13 -403.715762 14.754467 BFGS: 131 14:39:13 -404.123284 14.963819 BFGS: 132 14:39:13 -404.546762 15.158474 BFGS: 133 14:39:13 -404.984767 15.344177 BFGS: 134 14:39:13 -405.436898 15.517992 BFGS: 135 14:39:13 -405.902090 15.681482 BFGS: 136 14:39:13 -406.379569 15.834889 BFGS: 137 14:39:14 -406.868524 15.978924 BFGS: 138 14:39:14 -407.368249 16.114010 BFGS: 139 14:39:14 -407.878076 16.240614 BFGS: 140 14:39:14 -408.397399 16.359113 BFGS: 141 14:39:14 -408.925657 16.469858 BFGS: 142 14:39:14 -409.462334 16.573150 BFGS: 143 14:39:14 -410.006955 16.669262 BFGS: 144 14:39:15 -410.559081 16.758430 BFGS: 145 14:39:15 -411.118302 16.840865 BFGS: 146 14:39:15 -411.684505 16.919291 BFGS: 147 14:39:15 -412.256157 16.989232 BFGS: 148 14:39:15 -412.833813 17.053009 BFGS: 149 14:39:15 -413.417178 17.110652 BFGS: 150 14:39:15 -414.005946 17.162312 BFGS: 151 14:39:16 -414.599841 17.208060 BFGS: 152 14:39:16 -415.198590 17.247986 BFGS: 153 14:39:16 -415.801933 17.282150 BFGS: 154 14:39:16 -416.409621 17.310614 BFGS: 155 14:39:16 -417.021409 17.333420 BFGS: 156 14:39:16 -417.637061 17.350608 BFGS: 157 14:39:16 -418.256763 17.367134 BFGS: 158 14:39:17 -418.878060 17.376698 BFGS: 159 14:39:17 -419.503326 17.376605 BFGS: 160 14:39:17 -420.131180 17.373041 BFGS: 161 14:39:17 -420.761989 17.362883 BFGS: 162 14:39:17 -421.395240 17.347703 BFGS: 163 14:39:17 -422.030864 17.326692 BFGS: 164 14:39:17 -422.668570 17.300235 BFGS: 165 14:39:18 -423.308176 17.268106 BFGS: 166 14:39:18 -423.949446 17.230378 BFGS: 167 14:39:18 -424.592170 17.186963 BFGS: 168 14:39:18 -425.236124 17.137849 BFGS: 169 14:39:18 -425.881089 17.082973 BFGS: 170 14:39:19 -426.526838 17.022292 BFGS: 171 14:39:19 -427.173147 16.955743 BFGS: 172 14:39:19 -427.819788 16.883263 BFGS: 173 14:39:19 -428.466527 16.804781 BFGS: 174 14:39:20 -429.113132 16.720220 BFGS: 175 14:39:20 -429.759364 16.629497 BFGS: 176 14:39:20 -430.404980 16.532523 BFGS: 177 14:39:20 -431.049735 16.429199 BFGS: 178 14:39:20 -431.693377 16.319421 BFGS: 179 14:39:20 -432.335652 16.203078 BFGS: 180 14:39:21 -432.976298 16.080050 BFGS: 181 14:39:21 -433.615048 15.950209 BFGS: 182 14:39:21 -434.251629 15.813418 BFGS: 183 14:39:21 -434.885763 15.669532 BFGS: 184 14:39:21 -435.517161 15.518395 BFGS: 185 14:39:22 -436.145529 15.359842 BFGS: 186 14:39:22 -436.770565 15.193697 BFGS: 187 14:39:22 -437.391956 15.019772 BFGS: 188 14:39:22 -438.009380 14.837866 BFGS: 189 14:39:22 -438.622505 14.647767 BFGS: 190 14:39:22 -439.230988 14.449247 BFGS: 191 14:39:23 -439.834473 14.242063 BFGS: 192 14:39:23 -440.432591 14.025955 BFGS: 193 14:39:23 -441.024958 13.800645 BFGS: 194 14:39:23 -441.611175 13.565837 BFGS: 195 14:39:23 -442.190826 13.321210 BFGS: 196 14:39:23 -442.763477 13.066422 BFGS: 197 14:39:24 -443.328674 12.801101 BFGS: 198 14:39:24 -443.885940 12.524848 BFGS: 199 14:39:24 -444.434774 12.237228 BFGS: 200 14:39:24 -444.974650 11.937771 BFGS: 201 14:39:24 -445.505010 11.625960 BFGS: 202 14:39:25 -446.025265 11.301231 BFGS: 203 14:39:25 -446.534790 10.962961 BFGS: 204 14:39:25 -447.032919 10.610461 BFGS: 205 14:39:25 -447.518940 10.242961 BFGS: 206 14:39:25 -447.992088 9.859597 BFGS: 207 14:39:26 -448.451542 9.459390 BFGS: 208 14:39:26 -448.896408 9.041219 BFGS: 209 14:39:26 -449.325715 8.603789 BFGS: 210 14:39:26 -449.738397 8.145581 BFGS: 211 14:39:26 -450.133275 7.664783 BFGS: 212 14:39:27 -450.509034 7.159199 BFGS: 213 14:39:27 -450.864187 6.626098 BFGS: 214 14:39:27 -451.197032 6.061988 BFGS: 215 14:39:27 -451.505579 5.462236 BFGS: 216 14:39:27 -451.787450 4.820394 BFGS: 217 14:39:27 -452.039695 4.126865 BFGS: 218 14:39:28 -452.258469 3.365919 BFGS: 219 14:39:28 -452.438309 2.507422 BFGS: 220 14:39:28 -452.570048 1.473659 BFGS: 221 14:39:28 -452.625676 0.622458 BFGS: 222 14:39:28 -452.651280 0.565973 BFGS: 223 14:39:29 -452.706884 0.408275 BFGS: 224 14:39:29 -452.742252 0.284072 BFGS: 225 14:39:29 -452.765061 0.174152 BFGS: 226 14:39:29 -452.776597 0.283381 BFGS: 227 14:39:29 -452.779372 0.352056 BFGS: 228 14:39:30 -452.781662 0.387270 BFGS: 229 14:39:30 -452.790952 0.484147 BFGS: 230 14:39:30 -452.802785 0.569463 BFGS: 231 14:39:30 -452.816945 0.649288 BFGS: 232 14:39:30 -452.832445 0.726897 BFGS: 233 14:39:31 -452.848119 0.804037 BFGS: 234 14:39:31 -452.863754 0.880913 BFGS: 235 14:39:31 -452.879320 0.957611 BFGS: 236 14:39:31 -452.894787 1.034112 BFGS: 237 14:39:31 -452.910123 1.110415 BFGS: 238 14:39:32 -452.925299 1.186520 BFGS: 239 14:39:32 -452.940284 1.263684 BFGS: 240 14:39:32 -452.955049 1.364581 BFGS: 241 14:39:32 -452.969568 1.465657 BFGS: 242 14:39:32 -452.983813 1.566892 BFGS: 243 14:39:32 -452.997760 1.668265 BFGS: 244 14:39:33 -453.011386 1.769754 BFGS: 245 14:39:33 -453.024669 1.871334 BFGS: 246 14:39:33 -453.037592 1.972980 BFGS: 247 14:39:33 -453.050139 2.074665 BFGS: 248 14:39:33 -453.062296 2.176361 BFGS: 249 14:39:34 -453.074055 2.278039 BFGS: 250 14:39:34 -453.085411 2.379669 BFGS: 251 14:39:34 -453.096361 2.481220 BFGS: 252 14:39:34 -453.106908 2.582663 BFGS: 253 14:39:34 -453.117060 2.683968 BFGS: 254 14:39:35 -453.126827 2.785107 BFGS: 255 14:39:35 -453.136224 2.886056 BFGS: 256 14:39:35 -453.145270 2.986793 BFGS: 257 14:39:35 -453.153986 3.087303 BFGS: 258 14:39:35 -453.162397 3.187573 BFGS: 259 14:39:35 -453.170527 3.287599 BFGS: 260 14:39:36 -453.178400 3.387379 BFGS: 261 14:39:36 -453.186042 3.486917 BFGS: 262 14:39:36 -453.193476 3.586223 BFGS: 263 14:39:36 -453.200850 3.688304 BFGS: 264 14:39:36 -453.207955 3.791361 BFGS: 265 14:39:37 -453.214926 3.893061 BFGS: 266 14:39:37 -453.221787 3.993838 BFGS: 267 14:39:37 -453.228550 4.094178 BFGS: 268 14:39:37 -453.235221 4.194240 BFGS: 269 14:39:37 -453.241804 4.294102 BFGS: 270 14:39:38 -453.248302 4.393793 BFGS: 271 14:39:38 -453.254716 4.493324 BFGS: 272 14:39:38 -453.261047 4.592698 BFGS: 273 14:39:38 -453.267298 4.691910 BFGS: 274 14:39:38 -453.273468 4.790958 BFGS: 275 14:39:38 -453.279558 4.889836 BFGS: 276 14:39:39 -453.285569 4.988538 BFGS: 277 14:39:39 -453.291502 5.087060 BFGS: 278 14:39:39 -453.297356 5.185394 BFGS: 279 14:39:39 -453.303133 5.283535 BFGS: 280 14:39:39 -453.308833 5.381477 BFGS: 281 14:39:40 -453.314757 5.479213 BFGS: 282 14:39:40 -453.320363 5.576860 BFGS: 283 14:39:40 -453.325893 5.674532 BFGS: 284 14:39:40 -453.331345 5.771705 BFGS: 285 14:39:40 -453.336722 5.868617 BFGS: 286 14:39:41 -453.342025 5.965256 BFGS: 287 14:39:41 -453.347254 6.061638 BFGS: 288 14:39:41 -453.352410 6.157760 BFGS: 289 14:39:41 -453.357493 6.253618 BFGS: 290 14:39:41 -453.362503 6.349206 BFGS: 291 14:39:41 -453.367442 6.444517 BFGS: 292 14:39:42 -453.372310 6.539543 BFGS: 293 14:39:42 -453.377108 6.634277 BFGS: 294 14:39:42 -453.381837 6.728711 BFGS: 295 14:39:42 -453.386498 6.822837 BFGS: 296 14:39:42 -453.391092 6.916647 BFGS: 297 14:39:43 -453.395621 7.010132 BFGS: 298 14:39:43 -453.400344 7.100886 BFGS: 299 14:39:43 -453.405802 7.200804 BFGS: 300 14:39:43 -453.412208 7.298069 BFGS: 301 14:39:43 -453.418458 7.391209 BFGS: 302 14:39:44 -453.424588 7.481269 BFGS: 303 14:39:44 -453.430622 7.570233 BFGS: 304 14:39:44 -453.437016 7.656030 BFGS: 305 14:39:44 -453.443818 7.744310 BFGS: 306 14:39:44 -453.450524 7.830635 BFGS: 307 14:39:44 -453.457153 7.917314 BFGS: 308 14:39:45 -453.463703 8.003574 BFGS: 309 14:39:45 -453.470179 8.089609 BFGS: 310 14:39:45 -453.476586 8.175344 BFGS: 311 14:39:45 -453.482927 8.260791 BFGS: 312 14:39:45 -453.489204 8.345942 BFGS: 313 14:39:46 -453.495423 8.430793 BFGS: 314 14:39:46 -453.501584 8.515341 BFGS: 315 14:39:46 -453.507692 8.599583 BFGS: 316 14:39:46 -453.513748 8.683517 BFGS: 317 14:39:46 -453.520376 8.767139 BFGS: 318 14:39:46 -453.527754 8.865543 BFGS: 319 14:39:47 -453.535010 8.954841 BFGS: 320 14:39:47 -453.542186 9.040662 BFGS: 321 14:39:47 -453.549293 9.124237 BFGS: 322 14:39:47 -453.556336 9.206578 BFGS: 323 14:39:47 -453.563343 9.288134 BFGS: 324 14:39:48 -453.570332 9.369258 BFGS: 325 14:39:48 -453.577324 9.450004 BFGS: 326 14:39:48 -453.584338 9.530445 BFGS: 327 14:39:48 -453.591394 9.610606 BFGS: 328 14:39:48 -453.598514 9.690504 BFGS: 329 14:39:49 -453.605717 9.770148 BFGS: 330 14:39:49 -453.613028 9.849544 BFGS: 331 14:39:49 -453.620468 9.928694 BFGS: 332 14:39:49 -453.628537 10.004367 BFGS: 333 14:39:49 -453.637579 10.090957 BFGS: 334 14:39:50 -453.646791 10.174295 BFGS: 335 14:39:50 -453.656220 10.254811 BFGS: 336 14:39:50 -453.665902 10.334136 BFGS: 337 14:39:50 -453.675868 10.412579 BFGS: 338 14:39:50 -453.686147 10.490507 BFGS: 339 14:39:50 -453.696768 10.568033 BFGS: 340 14:39:51 -453.707759 10.645244 BFGS: 341 14:39:51 -453.719148 10.722177 BFGS: 342 14:39:51 -453.730963 10.798853 BFGS: 343 14:39:51 -453.743234 10.875284 BFGS: 344 14:39:51 -453.755989 10.951476 BFGS: 345 14:39:52 -453.769257 11.027433 BFGS: 346 14:39:52 -453.783069 11.103157 BFGS: 347 14:39:52 -453.797454 11.178651 BFGS: 348 14:39:52 -453.812443 11.253916 BFGS: 349 14:39:52 -453.828429 11.322754 BFGS: 350 14:39:52 -453.845700 11.397220 BFGS: 351 14:39:53 -453.864014 11.470540 BFGS: 352 14:39:53 -453.883295 11.544208 BFGS: 353 14:39:53 -453.903335 11.616175 BFGS: 354 14:39:53 -453.924151 11.689793 BFGS: 355 14:39:53 -453.945737 11.762797 BFGS: 356 14:39:53 -453.968125 11.835929 BFGS: 357 14:39:54 -453.991903 11.908706 BFGS: 358 14:39:54 -454.017360 11.977217 BFGS: 359 14:39:54 -454.043680 12.047257 BFGS: 360 14:39:54 -454.070869 12.118200 BFGS: 361 14:39:54 -454.098975 12.189315 BFGS: 362 14:39:55 -454.128035 12.260461 BFGS: 363 14:39:55 -454.158083 12.331451 BFGS: 364 14:39:55 -454.189152 12.402246 BFGS: 365 14:39:55 -454.221271 12.472798 BFGS: 366 14:39:55 -454.254471 12.543098 BFGS: 367 14:39:55 -454.288780 12.613135 BFGS: 368 14:39:56 -454.324229 12.682909 BFGS: 369 14:39:56 -454.360845 12.752419 BFGS: 370 14:39:56 -454.398657 12.821667 BFGS: 371 14:39:56 -454.437696 12.890655 BFGS: 372 14:39:56 -454.477988 12.959385 BFGS: 373 14:39:57 -454.519565 13.027861 BFGS: 374 14:39:57 -454.562454 13.096085 BFGS: 375 14:39:57 -454.606683 13.164061 BFGS: 376 14:39:57 -454.652283 13.231791 BFGS: 377 14:39:57 -454.699281 13.299278 BFGS: 378 14:39:57 -454.747707 13.366526 BFGS: 379 14:39:58 -454.797590 13.433538 BFGS: 380 14:39:58 -454.848957 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14:40:46 -590.082738 6.455859 BFGS: 700 14:40:46 -590.515968 6.564993 BFGS: 701 14:40:46 -590.949636 6.674167 BFGS: 702 14:40:47 -591.383690 6.783397 BFGS: 703 14:40:47 -591.818088 6.892685 BFGS: 704 14:40:47 -592.252794 7.002034 BFGS: 705 14:40:47 -592.687775 7.111440 BFGS: 706 14:40:47 -593.123001 7.220897 BFGS: 707 14:40:47 -593.558444 7.330401 BFGS: 708 14:40:47 -593.994074 7.439940 BFGS: 709 14:40:47 -594.429865 7.549508 BFGS: 710 14:40:47 -594.865787 7.659092 BFGS: 711 14:40:47 -595.301813 7.768682 BFGS: 712 14:40:47 -595.737914 7.878266 BFGS: 713 14:40:47 -596.174060 7.987831 BFGS: 714 14:40:48 -596.610221 8.097364 BFGS: 715 14:40:48 -597.046368 8.206852 BFGS: 716 14:40:48 -597.482468 8.316279 BFGS: 717 14:40:48 -597.918490 8.425630 BFGS: 718 14:40:48 -598.354400 8.534891 BFGS: 719 14:40:48 -598.790350 8.644046 BFGS: 720 14:40:48 -599.226935 8.755342 BFGS: 721 14:40:48 -599.663411 8.867090 BFGS: 722 14:40:48 -600.099597 8.975659 BFGS: 723 14:40:48 -600.535606 9.084337 BFGS: 724 14:40:48 -600.971271 9.192715 BFGS: 725 14:40:48 -601.406588 9.300909 BFGS: 726 14:40:49 -601.841506 9.408858 BFGS: 727 14:40:49 -602.275986 9.516555 BFGS: 728 14:40:49 -602.709982 9.623976 BFGS: 729 14:40:49 -603.143452 9.731101 BFGS: 730 14:40:49 -603.576348 9.837909 BFGS: 731 14:40:49 -604.008624 9.944378 BFGS: 732 14:40:49 -604.440231 10.050486 BFGS: 733 14:40:49 -604.871120 10.156210 BFGS: 734 14:40:49 -605.301240 10.261527 BFGS: 735 14:40:49 -605.730539 10.366412 BFGS: 736 14:40:50 -606.158962 10.470843 BFGS: 737 14:40:50 -606.586456 10.574794 BFGS: 738 14:40:50 -607.012964 10.678240 BFGS: 739 14:40:50 -607.438581 10.781154 BFGS: 740 14:40:50 -607.862769 10.880829 BFGS: 741 14:40:50 -608.286322 10.983371 BFGS: 742 14:40:50 -608.708428 11.084278 BFGS: 743 14:40:50 -609.129327 11.184914 BFGS: 744 14:40:50 -609.548844 11.284747 BFGS: 745 14:40:50 -609.966954 11.383934 BFGS: 746 14:40:50 -610.383574 11.482377 BFGS: 747 14:40:50 -610.798642 11.580070 BFGS: 748 14:40:51 -611.212083 11.676974 BFGS: 749 14:40:51 -611.623829 11.773061 BFGS: 750 14:40:51 -612.033804 11.868298 BFGS: 751 14:40:51 -612.441935 11.962652 BFGS: 752 14:40:51 -612.848294 12.054875 BFGS: 753 14:40:51 -613.256238 12.150490 BFGS: 754 14:40:51 -613.657872 12.238248 BFGS: 755 14:40:51 -614.058719 12.332120 BFGS: 756 14:40:51 -614.456744 12.420441 BFGS: 757 14:40:51 -614.852691 12.509248 BFGS: 758 14:40:52 -615.246136 12.596324 BFGS: 759 14:40:52 -615.637123 12.682468 BFGS: 760 14:40:52 -616.025514 12.767312 BFGS: 761 14:40:52 -616.411241 12.850948 BFGS: 762 14:40:52 -616.794351 12.933283 BFGS: 763 14:40:52 -617.175413 13.016877 BFGS: 764 14:40:52 -617.552951 13.095371 BFGS: 765 14:40:52 -617.927534 13.171515 BFGS: 766 14:40:53 -618.299267 13.249159 BFGS: 767 14:40:53 -618.667628 13.324154 BFGS: 768 14:40:53 -619.032729 13.398093 BFGS: 769 14:40:53 -619.394381 13.470223 BFGS: 770 14:40:53 -619.752525 13.540805 BFGS: 771 14:40:53 -620.107046 13.609651 BFGS: 772 14:40:53 -620.457895 13.672887 BFGS: 773 14:40:54 -620.804780 13.737639 BFGS: 774 14:40:54 -621.148049 13.801600 BFGS: 775 14:40:54 -621.487201 13.862950 BFGS: 776 14:40:54 -621.822777 13.925372 BFGS: 777 14:40:54 -622.154748 13.983333 BFGS: 778 14:40:54 -622.481659 14.038122 BFGS: 779 14:40:54 -622.804325 14.092047 BFGS: 780 14:40:55 -623.122385 14.143051 BFGS: 781 14:40:55 -623.435852 14.192150 BFGS: 782 14:40:55 -623.745215 14.238707 BFGS: 783 14:40:55 -624.049029 14.278155 BFGS: 784 14:40:55 -624.348754 14.322765 BFGS: 785 14:40:55 -624.643266 14.360476 BFGS: 786 14:40:55 -624.934776 14.401138 BFGS: 787 14:40:55 -625.218572 14.430519 BFGS: 788 14:40:55 -625.497821 14.464290 BFGS: 789 14:40:55 -625.771513 14.477897 BFGS: 790 14:40:55 -626.039952 14.510101 BFGS: 791 14:40:56 -626.302765 14.528934 BFGS: 792 14:40:56 -626.560286 14.549463 BFGS: 793 14:40:56 -626.811971 14.563773 BFGS: 794 14:40:56 -627.058077 14.576265 BFGS: 795 14:40:56 -627.298383 14.584064 BFGS: 796 14:40:56 -627.532970 14.588695 BFGS: 797 14:40:57 -627.761758 14.588943 BFGS: 798 14:40:57 -627.984890 14.585293 BFGS: 799 14:40:57 -628.202168 14.572769 BFGS: 800 14:40:57 -628.414245 14.563557 BFGS: 801 14:40:57 -628.620354 14.544090 BFGS: 802 14:40:58 -628.821082 14.523295 BFGS: 803 14:40:58 -629.016660 14.495281 BFGS: 804 14:40:58 -629.207557 14.469332 BFGS: 805 14:40:58 -629.392731 14.425521 BFGS: 806 14:40:59 -629.573414 14.383945 BFGS: 807 14:40:59 -629.749254 14.329178 BFGS: 808 14:40:59 -629.921109 14.271744 BFGS: 809 14:40:59 -630.089104 14.202760 BFGS: 810 14:41:00 -630.254064 14.127858 BFGS: 811 14:41:00 -630.416486 14.041332 BFGS: 812 14:41:00 -630.577349 13.946131 BFGS: 813 14:41:00 -630.737530 13.838050 BFGS: 814 14:41:00 -630.898321 13.718363 BFGS: 815 14:41:01 -631.061200 13.583433 BFGS: 816 14:41:01 -631.227117 13.429918 BFGS: 817 14:41:01 -631.398992 13.265364 BFGS: 818 14:41:01 -631.578640 13.073672 BFGS: 819 14:41:02 -631.769455 12.863985 BFGS: 820 14:41:02 -631.974417 12.621374 BFGS: 821 14:41:02 -632.198212 12.351256 BFGS: 822 14:41:02 -632.445542 12.038035 BFGS: 823 14:41:02 -632.724017 11.682781 BFGS: 824 14:41:03 -633.037458 11.269246 BFGS: 825 14:41:03 -633.401949 10.788560 BFGS: 826 14:41:03 -633.832221 10.206063 BFGS: 827 14:41:03 -634.355886 9.497511 BFGS: 828 14:41:04 -635.016686 8.574422 BFGS: 829 14:41:04 -635.918180 7.287651 BFGS: 830 14:41:04 -637.362873 5.366659 BFGS: 831 14:41:04 -639.004051 3.925700 BFGS: 832 14:41:05 -639.439894 3.492290 BFGS: 833 14:41:05 -639.776516 3.202737 BFGS: 834 14:41:05 -640.079510 2.958641 BFGS: 835 14:41:05 -640.356517 2.744324 BFGS: 836 14:41:05 -640.614259 2.544101 BFGS: 837 14:41:06 -640.852729 2.355800 BFGS: 838 14:41:06 -641.074097 2.183917 BFGS: 839 14:41:06 -641.279241 2.016182 BFGS: 840 14:41:06 -641.467651 1.843719 BFGS: 841 14:41:06 -641.639871 1.675036 BFGS: 842 14:41:06 -641.796195 1.517399 BFGS: 843 14:41:07 -641.936855 1.355534 BFGS: 844 14:41:07 -642.061992 1.196030 BFGS: 845 14:41:07 -642.171597 1.039516 BFGS: 846 14:41:07 -642.266036 0.885409 BFGS: 847 14:41:07 -642.345479 0.733881 BFGS: 848 14:41:07 -642.410188 0.584718 BFGS: 849 14:41:08 -642.460375 0.437945 BFGS: 850 14:41:08 -642.496269 0.293468 BFGS: 851 14:41:08 -642.518087 0.151270 BFGS: 852 14:41:08 -642.526149 0.015198 BFGS: 853 14:41:08 -642.526218 0.002214 BFGS: 854 14:41:08 -642.526218 0.001163 BFGS: 855 14:41:09 -642.526218 0.000045 BFGS: 856 14:41:09 -642.526218 0.000009 BFGS: 857 14:41:09 -642.526218 0.000000 BFGS: 858 14:41:09 -642.526218 0.000000 Minimization converged after 858 steps. Maximum force component: 4.7033598111349405e-12 eV/Angstrom Maximum stress component: 3.132592886338978e-13 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 8.85091327e-32] [1.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.14271047e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 2.14271047e-01 2.50000000e-01] [7.85728953e-01 7.85728953e-01 2.50000000e-01] [8.80937713e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.47604380e-01 5.83333333e-01] [4.52395620e-01 1.19062287e-01 5.83333333e-01] [5.47604380e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.80937713e-01 9.16666667e-01] [1.19062287e-01 4.52395620e-01 9.16666667e-01] [7.85728953e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.85728953e-01 7.50000000e-01] [2.14271047e-01 2.14271047e-01 7.50000000e-01] [4.52395620e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 1.19062287e-01 8.33333333e-02] [8.80937713e-01 5.47604380e-01 8.33333333e-02] [1.19062287e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.52395620e-01 4.16666667e-01] [5.47604380e-01 8.80937713e-01 4.16666667e-01] [5.97983400e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 5.97983400e-01 2.50000000e-01] [4.02016600e-01 4.02016600e-01 2.50000000e-01] [2.64650067e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.31316734e-01 5.83333333e-01] [6.86832662e-02 7.35349933e-01 5.83333333e-01] [9.31316734e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.64650067e-01 9.16666667e-01] [7.35349933e-01 6.86832662e-02 9.16666667e-01] [4.02016600e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 4.02016600e-01 7.50000000e-01] [5.97983400e-01 5.97983400e-01 7.50000000e-01] [6.86832662e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.35349933e-01 8.33333333e-02] [2.64650067e-01 9.31316734e-01 8.33333333e-02] [7.35349933e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 6.86832662e-02 4.16666667e-01] [9.31316734e-01 2.64650067e-01 4.16666667e-01]] cellpar = Cell([[16.443215763460945, 5.206319557202365e-16, -3.398413882091329e-16], [-8.22160788173047, 14.240242571065778, -4.025607260661966e-16], [-1.7890179558850503e-15, 3.1468054209264935e-15, 2.506714538305099]]) forces = [[ 7.20633893e-31 -1.24817452e-30 1.05463952e-28] [-1.35118855e-31 7.06059767e-44 5.62474411e-29] [ 1.72952134e-29 9.98539613e-30 5.62474411e-29] [-1.98174321e-30 4.99269806e-30 1.40618603e-29] [ 1.18904592e-29 6.24087258e-31 -4.57010459e-29] [-2.30602846e-29 3.78799976e-43 3.02329996e-28] [-1.08095084e-29 -1.24817452e-30 -1.68742323e-28] [ 1.00888745e-29 -1.99707923e-29 -1.12494882e-28] [ 4.01432554e-44 -7.06102549e-44 -5.62474411e-29] [ 1.62142626e-29 -2.49634903e-29 -5.62474411e-29] [-1.22507762e-29 -7.09981441e-44 -5.62474411e-29] [-4.61205691e-29 1.39760221e-43 1.12494882e-28] [ 7.20633893e-31 -1.24817452e-30 1.12494882e-28] [-4.01432554e-44 7.06102549e-44 5.62474411e-29] [ 2.30602846e-29 7.13403992e-44 5.62474411e-29] [-1.08095084e-29 1.99707923e-29 -5.79452721e-46] [-3.60316946e-31 6.24087258e-31 -5.62474411e-29] [-2.30602846e-29 3.87626257e-43 3.09360926e-28] [-2.00334003e-12 -9.83794740e-29 3.08577843e-29] [ 1.00167001e-12 -1.73494336e-12 4.37723193e-29] [ 1.00167001e-12 1.73494336e-12 -8.34187662e-29] [-2.00334003e-12 -4.59561443e-29 3.65704150e-29] [ 1.00167001e-12 -1.73494336e-12 5.25609820e-29] [ 1.00167001e-12 1.73494336e-12 -9.15482792e-29] [-2.00334003e-12 -9.08904269e-29 6.20575367e-29] [ 1.00167001e-12 -1.73494336e-12 5.08032494e-29] [ 1.00167001e-12 1.73494336e-12 -8.34187662e-29] [ 2.00334003e-12 9.83794740e-29 -5.10717084e-29] [-1.00167001e-12 1.73494336e-12 -5.21215488e-29] [-1.00167001e-12 -1.73494336e-12 9.04496964e-29] [ 2.00334003e-12 7.34159837e-29 -5.89815048e-29] [-1.00167001e-12 1.73494336e-12 -4.37723193e-29] [-1.00167001e-12 -1.73494336e-12 8.46272074e-29] [ 2.00334003e-12 9.08904269e-29 -4.75562433e-29] [-1.00167001e-12 1.73494336e-12 -5.08032494e-29] [-1.00167001e-12 -1.73494336e-12 9.74806265e-29] [-4.70335981e-12 -6.90365710e-29 9.72070397e-29] [ 2.35167991e-12 -4.07322908e-12 9.40542689e-29] [ 2.35167991e-12 4.07322908e-12 -2.32568023e-28] [-4.70335981e-12 -1.78875928e-28 1.18299830e-28] [ 2.35167991e-12 -4.07322908e-12 1.00206333e-28] [ 2.35167991e-12 4.07322908e-12 -2.67722674e-28] [-4.70335981e-12 -4.90657788e-29 8.66606445e-29] [ 2.35167991e-12 -4.07322908e-12 8.70233388e-29] [ 2.35167991e-12 4.07322908e-12 -2.26415959e-28] [ 4.70335981e-12 1.68890532e-28 -4.09595986e-29] [-2.35167991e-12 4.07322908e-12 -1.15147059e-28] [-2.35167991e-12 -4.07322908e-12 1.84230378e-28] [ 4.70335981e-12 1.28948948e-28 -1.06874569e-28] [-2.35167991e-12 4.07322908e-12 -1.03721798e-28] [-2.35167991e-12 -4.07322908e-12 2.19385029e-28] [ 4.70335981e-12 1.68890532e-28 -5.98552234e-29] [-2.35167991e-12 4.07322908e-12 -1.01085199e-28] [-2.35167991e-12 -4.07322908e-12 1.98292239e-28]] stress = [-6.53952971e-14 -6.53952971e-14 3.13259289e-13 7.70103054e-29 -4.63484838e-29 -1.51406492e-29] energy per atom = -11.898633668275325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0