element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', 'z2', '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: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 15:48:07 -105.730957 22.7149 BFGS: 1 15:48:07 -118.377085 20.6779 BFGS: 2 15:48:07 -128.078364 19.8597 BFGS: 3 15:48:07 -136.624364 14.1740 BFGS: 4 15:48:07 -145.700645 13.6819 BFGS: 5 15:48:08 -151.982209 10.6712 BFGS: 6 15:48:08 -156.988180 8.0242 BFGS: 7 15:48:09 -160.916029 5.8424 BFGS: 8 15:48:09 -163.649563 3.5864 BFGS: 9 15:48:10 -165.220683 2.9963 BFGS: 10 15:48:10 -166.151426 3.7532 BFGS: 11 15:48:11 -166.825526 4.2949 BFGS: 12 15:48:11 -167.394758 4.7058 BFGS: 13 15:48:11 -167.920967 5.0641 BFGS: 14 15:48:12 -168.427538 5.3514 BFGS: 15 15:48:12 -168.927052 5.6067 BFGS: 16 15:48:13 -169.424620 5.8392 BFGS: 17 15:48:14 -169.922906 6.0571 BFGS: 18 15:48:15 -170.423073 6.2604 BFGS: 19 15:48:15 -170.924962 6.4532 BFGS: 20 15:48:16 -171.429316 6.6418 BFGS: 21 15:48:17 -171.935470 6.8187 BFGS: 22 15:48:17 -172.443059 6.9890 BFGS: 23 15:48:18 -172.951998 7.1549 BFGS: 24 15:48:19 -173.462472 7.3183 BFGS: 25 15:48:19 -173.973608 7.4712 BFGS: 26 15:48:20 -174.485547 7.6186 BFGS: 27 15:48:20 -174.998166 7.7603 BFGS: 28 15:48:22 -175.511391 7.9030 BFGS: 29 15:48:23 -176.025673 8.0367 BFGS: 30 15:48:24 -176.540695 8.1613 BFGS: 31 15:48:25 -177.056965 8.2850 BFGS: 32 15:48:26 -177.574194 8.3976 BFGS: 33 15:48:27 -178.092488 8.5045 BFGS: 34 15:48:28 -178.611495 8.6041 BFGS: 35 15:48:29 -179.131124 8.6991 BFGS: 36 15:48:30 -179.651106 8.7843 BFGS: 37 15:48:30 -180.171543 8.8619 BFGS: 38 15:48:30 -180.692620 8.9314 BFGS: 39 15:48:31 -181.214597 8.9944 BFGS: 40 15:48:31 -181.738107 9.0468 BFGS: 41 15:48:32 -182.263045 9.0901 BFGS: 42 15:48:33 -182.789951 9.1697 BFGS: 43 15:48:33 -183.319185 9.3150 BFGS: 44 15:48:34 -183.851047 9.4605 BFGS: 45 15:48:34 -184.386036 9.6064 BFGS: 46 15:48:35 -184.924770 9.7540 BFGS: 47 15:48:36 -185.468305 9.9088 BFGS: 48 15:48:36 -186.016754 10.0582 BFGS: 49 15:48:36 -186.561071 10.2065 BFGS: 50 15:48:37 -187.096815 10.3527 BFGS: 51 15:48:38 -187.624375 10.5018 BFGS: 52 15:48:39 -188.144287 10.6526 BFGS: 53 15:48:40 -188.656677 10.7935 BFGS: 54 15:48:41 -189.163359 10.9361 BFGS: 55 15:48:41 -189.665117 11.0752 BFGS: 56 15:48:42 -190.162050 11.2250 BFGS: 57 15:48:43 -190.654021 11.3627 BFGS: 58 15:48:43 -191.142126 11.5003 BFGS: 59 15:48:44 -191.628243 11.6498 BFGS: 60 15:48:44 -192.112892 11.7949 BFGS: 61 15:48:46 -192.596281 11.9380 BFGS: 62 15:48:47 -193.075331 12.0788 BFGS: 63 15:48:48 -193.548851 12.2171 BFGS: 64 15:48:49 -194.015382 12.3540 BFGS: 65 15:48:49 -194.476694 12.4889 BFGS: 66 15:48:49 -194.936627 12.6283 BFGS: 67 15:48:50 -195.400504 12.7595 BFGS: 68 15:48:50 -195.871530 12.9065 BFGS: 69 15:48:50 -196.354880 13.0375 BFGS: 70 15:48:50 -196.852848 13.1668 BFGS: 71 15:48:50 -197.367566 13.2968 BFGS: 72 15:48:51 -197.900817 13.4291 BFGS: 73 15:48:51 -198.455373 13.5617 BFGS: 74 15:48:52 -199.032476 13.7046 BFGS: 75 15:48:52 -199.634706 13.8418 BFGS: 76 15:48:52 -200.264591 13.9807 BFGS: 77 15:48:53 -200.923482 14.1224 BFGS: 78 15:48:54 -201.613986 14.2671 BFGS: 79 15:48:55 -202.338991 14.4152 BFGS: 80 15:48:55 -203.101743 14.5722 BFGS: 81 15:48:56 -203.905704 14.7277 BFGS: 82 15:48:56 -204.755243 14.8879 BFGS: 83 15:48:57 -205.655773 15.0527 BFGS: 84 15:48:58 -206.611635 15.2238 BFGS: 85 15:48:58 -207.629617 15.3990 BFGS: 86 15:48:59 -208.715675 15.5820 BFGS: 87 15:48:59 -209.879786 15.7715 BFGS: 88 15:49:00 -211.128555 15.9660 BFGS: 89 15:49:00 -212.470742 16.1745 BFGS: 90 15:49:01 -213.915976 16.3839 BFGS: 91 15:49:02 -215.477985 16.6029 BFGS: 92 15:49:02 -217.171584 16.8300 BFGS: 93 15:49:03 -219.011537 17.0727 BFGS: 94 15:49:04 -221.015486 17.3363 BFGS: 95 15:49:05 -223.199653 17.6031 BFGS: 96 15:49:05 -225.589288 17.8698 BFGS: 97 15:49:06 -228.211373 18.1486 BFGS: 98 15:49:06 -231.088148 18.4419 BFGS: 99 15:49:07 -234.240164 18.7387 BFGS: 100 15:49:08 -237.689613 19.0259 BFGS: 101 15:49:09 -241.457194 19.3176 BFGS: 102 15:49:10 -245.536086 19.5788 BFGS: 103 15:49:10 -249.909380 19.8073 BFGS: 104 15:49:10 -254.491469 19.9669 BFGS: 105 15:49:11 -259.090151 20.0350 BFGS: 106 15:49:11 -263.320597 19.9957 BFGS: 107 15:49:12 -266.791448 19.8657 BFGS: 108 15:49:13 -269.510034 19.6964 BFGS: 109 15:49:14 -271.698174 19.5185 BFGS: 110 15:49:15 -273.560747 19.3511 BFGS: 111 15:49:15 -275.226266 19.2024 BFGS: 112 15:49:17 -276.770948 19.0567 BFGS: 113 15:49:17 -278.242886 18.9190 BFGS: 114 15:49:18 -279.673536 18.8017 BFGS: 115 15:49:19 -281.084462 18.6830 BFGS: 116 15:49:21 -282.493200 18.5655 BFGS: 117 15:49:22 -283.907970 18.4394 BFGS: 118 15:49:22 -285.335007 18.3088 BFGS: 119 15:49:23 -286.763929 18.1756 BFGS: 120 15:49:24 -288.208113 18.0381 BFGS: 121 15:49:25 -289.672334 17.8753 BFGS: 122 15:49:25 -291.166889 17.7077 BFGS: 123 15:49:27 -292.710146 17.5348 BFGS: 124 15:49:28 -294.325640 17.3418 BFGS: 125 15:49:29 -296.053161 17.1490 BFGS: 126 15:49:29 -297.949987 16.9501 BFGS: 127 15:49:30 -300.100073 16.7648 BFGS: 128 15:49:31 -302.590999 16.6106 BFGS: 129 15:49:31 -305.482586 16.7718 BFGS: 130 15:49:32 -308.794671 18.3101 BFGS: 131 15:49:33 -312.568035 19.7337 BFGS: 132 15:49:34 -316.842253 20.9262 BFGS: 133 15:49:35 -321.630422 21.7577 BFGS: 134 15:49:36 -326.878007 22.1145 BFGS: 135 15:49:37 -332.334803 21.9535 BFGS: 136 15:49:38 -337.581120 21.4249 BFGS: 137 15:49:38 -342.130337 20.9228 BFGS: 138 15:49:39 -348.306579 19.8199 BFGS: 139 15:49:40 -351.911428 20.1184 BFGS: 140 15:49:42 -355.496063 20.3954 BFGS: 141 15:49:43 -359.058338 20.6435 BFGS: 142 15:49:44 -362.591621 20.8717 BFGS: 143 15:49:44 -366.098299 21.0322 BFGS: 144 15:49:45 -369.574279 21.1372 BFGS: 145 15:49:46 -373.031011 21.1674 BFGS: 146 15:49:47 -376.356476 21.1226 BFGS: 147 15:49:47 -379.453482 21.0120 BFGS: 148 15:49:48 -382.330798 20.8454 BFGS: 149 15:49:49 -384.998102 20.6213 BFGS: 150 15:49:50 -387.473219 20.3734 BFGS: 151 15:49:51 -389.779352 20.0857 BFGS: 152 15:49:52 -391.940344 19.7773 BFGS: 153 15:49:52 -393.969536 19.4537 BFGS: 154 15:49:53 -395.879763 19.1193 BFGS: 155 15:49:54 -397.683811 18.7770 BFGS: 156 15:49:55 -399.383238 18.4298 BFGS: 157 15:49:55 -400.991459 18.0791 BFGS: 158 15:49:55 -402.513622 17.7210 BFGS: 159 15:49:56 -403.951370 17.3572 BFGS: 160 15:49:56 -405.306786 16.9880 BFGS: 161 15:49:58 -406.582322 16.6247 BFGS: 162 15:49:58 -407.781828 16.2443 BFGS: 163 15:49:59 -408.907210 15.8661 BFGS: 164 15:49:59 -409.962690 15.4799 BFGS: 165 15:50:00 -410.953179 15.0994 BFGS: 166 15:50:00 -411.885212 14.7153 BFGS: 167 15:50:01 -412.762544 14.3460 BFGS: 168 15:50:02 -413.592893 14.0639 BFGS: 169 15:50:04 -414.380826 13.9867 BFGS: 170 15:50:05 -415.131289 13.9025 BFGS: 171 15:50:06 -415.851104 13.8218 BFGS: 172 15:50:07 -416.542760 13.7397 BFGS: 173 15:50:08 -417.212165 13.6652 BFGS: 174 15:50:10 -417.861185 13.5985 BFGS: 175 15:50:10 -418.493832 13.5305 BFGS: 176 15:50:10 -419.111787 13.4596 BFGS: 177 15:50:11 -419.719404 13.3983 BFGS: 178 15:50:13 -420.316307 13.3379 BFGS: 179 15:50:13 -420.906592 13.2795 BFGS: 180 15:50:14 -421.489197 13.2158 BFGS: 181 15:50:15 -422.069182 13.1675 BFGS: 182 15:50:16 -422.643710 13.1063 BFGS: 183 15:50:17 -423.215932 13.0492 BFGS: 184 15:50:18 -423.784516 12.9846 BFGS: 185 15:50:18 -424.351873 12.9250 BFGS: 186 15:50:18 -424.916599 12.8585 BFGS: 187 15:50:19 -425.480447 12.7948 BFGS: 188 15:50:20 -426.042261 12.7248 BFGS: 189 15:50:21 -426.603251 12.6560 BFGS: 190 15:50:22 -427.162740 12.5930 BFGS: 191 15:50:23 -427.721326 12.5365 BFGS: 192 15:50:23 -428.278349 12.4739 BFGS: 193 15:50:25 -428.835135 12.3986 BFGS: 194 15:50:26 -429.389686 12.3092 BFGS: 195 15:50:27 -429.943203 12.4488 BFGS: 196 15:50:28 -430.493267 12.6096 BFGS: 197 15:50:28 -431.040904 12.7680 BFGS: 198 15:50:29 -431.585695 12.9266 BFGS: 199 15:50:30 -432.127264 13.0812 BFGS: 200 15:50:30 -432.664655 13.2364 BFGS: 201 15:50:32 -433.197670 13.3856 BFGS: 202 15:50:33 -433.725323 13.5323 BFGS: 203 15:50:34 -434.247517 13.6739 BFGS: 204 15:50:35 -434.763000 13.8155 BFGS: 205 15:50:36 -435.271282 13.9496 BFGS: 206 15:50:36 -435.772138 14.0875 BFGS: 207 15:50:37 -436.266107 14.2068 BFGS: 208 15:50:39 -436.751676 14.3388 BFGS: 209 15:50:40 -437.229792 14.4478 BFGS: 210 15:50:41 -437.699366 14.5740 BFGS: 211 15:50:43 -438.161661 14.6699 BFGS: 212 15:50:43 -438.614877 14.7905 BFGS: 213 15:50:44 -439.061865 14.8674 BFGS: 214 15:50:45 -439.499715 14.9936 BFGS: 215 15:50:46 -439.933189 15.0512 BFGS: 216 15:50:47 -440.358016 15.1799 BFGS: 217 15:50:48 -440.779651 15.2355 BFGS: 218 15:50:49 -441.194349 15.3590 BFGS: 219 15:50:50 -441.607579 15.4259 BFGS: 220 15:50:51 -442.015981 15.5394 BFGS: 221 15:50:52 -442.423673 15.6175 BFGS: 222 15:50:53 -442.829143 15.7304 BFGS: 223 15:50:54 -443.234843 15.8256 BFGS: 224 15:50:55 -443.640264 15.9373 BFGS: 225 15:50:55 -444.046625 16.0431 BFGS: 226 15:50:56 -444.453821 16.1593 BFGS: 227 15:50:57 -444.861556 16.2796 BFGS: 228 15:50:58 -445.270609 16.3993 BFGS: 229 15:51:00 -445.679983 16.5228 BFGS: 230 15:51:02 -446.090394 16.6464 BFGS: 231 15:51:03 -446.501959 16.7762 BFGS: 232 15:51:04 -446.908010 16.8867 BFGS: 233 15:51:05 -447.307400 16.9579 BFGS: 234 15:51:07 -447.693780 17.0024 BFGS: 235 15:51:08 -448.093502 16.9695 BFGS: 236 15:51:09 -448.551548 16.8701 BFGS: 237 15:51:10 -449.070504 16.5973 BFGS: 238 15:51:11 -449.723567 16.2188 BFGS: 239 15:51:12 -450.541258 15.5007 BFGS: 240 15:51:13 -451.660763 14.7507 BFGS: 241 15:51:13 -452.997617 12.9564 BFGS: 242 15:51:15 -454.639726 12.1804 BFGS: 243 15:51:15 -456.277837 10.7481 BFGS: 244 15:51:16 -458.069850 9.5117 BFGS: 245 15:51:16 -460.073995 10.8218 BFGS: 246 15:51:18 -462.367832 12.4379 BFGS: 247 15:51:19 -465.052893 14.4696 BFGS: 248 15:51:20 -467.224015 16.1762 BFGS: 249 15:51:21 -469.147753 17.6425 BFGS: 250 15:51:23 -470.979138 18.9569 BFGS: 251 15:51:23 -472.804061 20.2048 BFGS: 252 15:51:24 -474.686516 21.4437 BFGS: 253 15:51:24 -476.708663 22.7656 BFGS: 254 15:51:25 -478.760885 24.1363 BFGS: 255 15:51:26 -480.396227 25.1775 BFGS: 256 15:51:27 -481.856692 26.0441 BFGS: 257 15:51:28 -483.239011 26.7775 BFGS: 258 15:51:29 -484.590195 27.4344 BFGS: 259 15:51:29 -485.930743 28.0569 BFGS: 260 15:51:30 -487.267708 28.6340 BFGS: 261 15:51:31 -488.609165 29.2016 BFGS: 262 15:51:32 -490.294804 29.6363 BFGS: 263 15:51:33 -491.765982 29.8583 BFGS: 264 15:51:34 -493.537791 30.3143 BFGS: 265 15:51:34 -495.412929 30.7749 BFGS: 266 15:51:35 -497.379646 31.2398 BFGS: 267 15:51:37 -499.419935 31.6667 BFGS: 268 15:51:38 -501.521405 32.0685 BFGS: 269 15:51:39 -503.672125 32.4541 BFGS: 270 15:51:39 -505.856457 32.7988 BFGS: 271 15:51:40 -508.058970 33.1316 BFGS: 272 15:51:41 -510.259975 33.3953 BFGS: 273 15:51:42 -512.457403 33.6133 BFGS: 274 15:51:42 -514.631782 33.7868 BFGS: 275 15:51:43 -516.769219 33.8927 BFGS: 276 15:51:44 -518.866789 33.9433 BFGS: 277 15:51:45 -520.930193 33.9405 BFGS: 278 15:51:46 -522.964973 33.8980 BFGS: 279 15:51:47 -524.964824 33.8105 BFGS: 280 15:51:48 -526.930809 33.6702 BFGS: 281 15:51:49 -528.863699 33.5126 BFGS: 282 15:51:50 -530.757370 33.2881 BFGS: 283 15:51:51 -532.618027 33.0156 BFGS: 284 15:51:52 -534.448493 32.7136 BFGS: 285 15:51:53 -536.245808 32.3946 BFGS: 286 15:51:55 -538.005560 32.0119 BFGS: 287 15:51:55 -539.741126 31.6057 BFGS: 288 15:51:55 -541.448575 31.1727 BFGS: 289 15:51:56 -543.130510 30.7062 BFGS: 290 15:51:57 -544.788206 30.2160 BFGS: 291 15:51:58 -546.422447 29.6952 BFGS: 292 15:51:58 -548.039211 29.1578 BFGS: 293 15:51:59 -549.638545 28.5989 BFGS: 294 15:52:00 -551.225642 28.0371 BFGS: 295 15:52:00 -552.800548 27.4317 BFGS: 296 15:52:00 -554.377044 26.7855 BFGS: 297 15:52:01 -555.966708 26.1360 BFGS: 298 15:52:02 -557.572293 25.4483 BFGS: 299 15:52:03 -559.219021 24.7459 BFGS: 300 15:52:04 -560.922282 24.0148 BFGS: 301 15:52:06 -562.718588 23.2501 BFGS: 302 15:52:07 -564.640673 22.4690 BFGS: 303 15:52:08 -566.516315 21.7913 BFGS: 304 15:52:09 -568.444340 21.1470 BFGS: 305 15:52:09 -570.040105 20.7322 BFGS: 306 15:52:10 -571.922572 20.2804 BFGS: 307 15:52:11 -573.462011 19.9574 BFGS: 308 15:52:12 -575.222346 20.6135 BFGS: 309 15:52:12 -576.864797 21.2878 BFGS: 310 15:52:14 -578.603877 22.1731 BFGS: 311 15:52:15 -580.333651 23.0088 BFGS: 312 15:52:16 -582.124845 23.9717 BFGS: 313 15:52:17 -583.938890 24.9196 BFGS: 314 15:52:18 -585.812777 25.9619 BFGS: 315 15:52:19 -587.722263 27.0096 BFGS: 316 15:52:19 -589.690650 28.1192 BFGS: 317 15:52:19 -591.708804 29.2478 BFGS: 318 15:52:19 -593.787056 30.4237 BFGS: 319 15:52:19 -595.920682 31.6112 BFGS: 320 15:52:20 -598.119266 32.8140 BFGS: 321 15:52:20 -600.383331 34.0365 BFGS: 322 15:52:20 -602.708881 35.2402 BFGS: 323 15:52:22 -605.104667 36.4501 BFGS: 324 15:52:22 -607.559058 37.5981 BFGS: 325 15:52:23 -610.093432 38.7697 BFGS: 326 15:52:24 -612.664554 39.7937 BFGS: 327 15:52:25 -615.329275 40.8673 BFGS: 328 15:52:25 -617.994822 41.6183 BFGS: 329 15:52:26 -620.792730 42.6403 BFGS: 330 15:52:26 -623.445448 42.7235 BFGS: 331 15:52:27 -626.443688 44.1875 BFGS: 332 15:52:28 -628.906190 43.0711 BFGS: 333 15:52:28 -631.911886 44.5053 BFGS: 334 15:52:29 -634.330854 43.1677 BFGS: 335 15:52:30 -636.930486 42.7951 BFGS: 336 15:52:31 -639.088877 41.0621 BFGS: 337 15:52:32 -641.023289 39.2706 BFGS: 338 15:52:33 -642.545940 36.7329 BFGS: 339 15:52:34 -643.818274 33.8126 BFGS: 340 15:52:35 -644.826025 30.2303 BFGS: 341 15:52:36 -645.694438 25.9862 BFGS: 342 15:52:36 -646.509497 20.4928 BFGS: 343 15:52:37 -647.345523 15.7384 BFGS: 344 15:52:37 -648.599272 16.6041 BFGS: 345 15:52:38 -649.597068 16.6831 BFGS: 346 15:52:39 -650.684949 17.5846 BFGS: 347 15:52:40 -651.808868 18.0628 BFGS: 348 15:52:41 -653.003885 18.0462 BFGS: 349 15:52:42 -654.280815 17.7287 BFGS: 350 15:52:43 -655.676083 17.1425 BFGS: 351 15:52:44 -657.200741 16.2701 BFGS: 352 15:52:45 -658.868586 15.1364 BFGS: 353 15:52:45 -660.699543 13.7016 BFGS: 354 15:52:46 -662.722216 13.3104 BFGS: 355 15:52:46 -664.991498 13.4922 BFGS: 356 15:52:47 -666.950672 13.0930 BFGS: 357 15:52:47 -668.660428 12.0696 BFGS: 358 15:52:48 -670.195384 10.3284 BFGS: 359 15:52:49 -671.422881 9.7996 BFGS: 360 15:52:49 -672.284366 9.6016 BFGS: 361 15:52:50 -672.958649 9.3213 BFGS: 362 15:52:51 -673.515276 8.9454 BFGS: 363 15:52:51 -673.960203 8.4761 BFGS: 364 15:52:53 -674.306086 7.9133 BFGS: 365 15:52:54 -674.569711 7.2540 BFGS: 366 15:52:55 -674.751856 6.5041 BFGS: 367 15:52:55 -674.835252 5.8885 BFGS: 368 15:52:56 -674.870235 5.6835 BFGS: 369 15:52:57 -674.926074 5.4780 BFGS: 370 15:52:57 -674.988517 5.3873 BFGS: 371 15:52:59 -675.118877 5.1921 BFGS: 372 15:53:00 -675.329180 5.3442 BFGS: 373 15:53:01 -675.643176 5.4425 BFGS: 374 15:53:02 -675.924596 4.4655 BFGS: 375 15:53:03 -676.066980 3.3121 BFGS: 376 15:53:04 -676.111051 3.6849 BFGS: 377 15:53:05 -676.128221 3.6766 BFGS: 378 15:53:05 -676.138146 3.5143 BFGS: 379 15:53:06 -676.142616 3.3286 BFGS: 380 15:53:07 -676.145326 3.1072 BFGS: 381 15:53:07 -676.145982 3.0684 BFGS: 382 15:53:09 -676.147627 2.9704 BFGS: 383 15:53:10 -676.148836 2.9464 BFGS: 384 15:53:11 -676.153156 2.8936 BFGS: 385 15:53:12 -676.161730 2.8478 BFGS: 386 15:53:13 -676.183543 2.8880 BFGS: 387 15:53:13 -676.233362 3.1058 BFGS: 388 15:53:14 -676.339646 3.1163 BFGS: 389 15:53:15 -676.500181 2.6164 BFGS: 390 15:53:15 -676.629537 2.0787 BFGS: 391 15:53:15 -676.728173 1.2097 BFGS: 392 15:53:16 -676.768334 0.1953 BFGS: 393 15:53:17 -676.769817 0.0330 BFGS: 394 15:53:18 -676.769948 0.0068 BFGS: 395 15:53:19 -676.769950 0.0016 BFGS: 396 15:53:20 -676.769951 0.0003 BFGS: 397 15:53:20 -676.769951 0.0001 BFGS: 398 15:53:21 -676.769951 0.0000 BFGS: 399 15:53:21 -676.769951 0.0000 BFGS: 400 15:53:22 -676.769951 0.0000 BFGS: 401 15:53:23 -676.769951 0.0000 BFGS: 402 15:53:24 -676.769951 0.0000 BFGS: 403 15:53:25 -676.769951 0.0000 Minimization converged after 403 steps. Maximum force component: 7.115938300282825e-09 eV/Angstrom Maximum stress component: 2.416222027786359e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.25 0.25 0.52955966] [0.75 0.75 0.97044034] [0.75 0.75 0.47044034] [0.25 0.25 0.02955966] [0.49891031 0.91697498 0.93708058] [0.00108969 0.58302502 0.93708058] [0.50108969 0.41697498 0.56291942] [0.99891031 0.08302502 0.56291942] [0.50108969 0.08302502 0.06291942] [0.99891031 0.41697498 0.06291942] [0.49891031 0.58302502 0.43708058] [0.00108969 0.91697498 0.43708058] [0.49592376 0.87467106 0.21920579] [0.00407624 0.62532894 0.21920579] [0.50407624 0.37467106 0.28079421] [0.99592376 0.12532894 0.28079421] [0.50407624 0.12532894 0.78079421] [0.99592376 0.37467106 0.78079421] [0.49592376 0.62532894 0.71920579] [0.00407624 0.87467106 0.71920579]] cellpar = Cell([[2.1684739023188166, -1.4578806590516625e-34, 0.0], [-4.565761033352346e-34, 6.997836324080591, 0.0], [0.0, 0.0, 5.761210238296222]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.44070015e-63 2.20812780e-29 -5.94086395e-09] [ 2.88140031e-63 -4.41625560e-29 5.94086395e-09] [ 0.00000000e+00 0.00000000e+00 5.94086395e-09] [ 0.00000000e+00 0.00000000e+00 -5.94086395e-09] [-5.42404391e-11 -9.61275351e-10 4.81697433e-09] [ 5.42404391e-11 9.61275351e-10 4.81697433e-09] [ 5.42404391e-11 -9.61275351e-10 -4.81697433e-09] [-5.42404391e-11 9.61275351e-10 -4.81697433e-09] [ 5.42404391e-11 9.61275351e-10 -4.81697433e-09] [-5.42404391e-11 -9.61275351e-10 -4.81697433e-09] [-5.42404391e-11 9.61275351e-10 4.81697433e-09] [ 5.42404391e-11 -9.61275351e-10 4.81697433e-09] [-8.42321224e-11 7.11593830e-09 -4.48379548e-09] [ 8.42321224e-11 -7.11593830e-09 -4.48379548e-09] [ 8.42321224e-11 7.11593830e-09 4.48379548e-09] [-8.42321224e-11 -7.11593830e-09 4.48379548e-09] [ 8.42321224e-11 -7.11593830e-09 4.48379548e-09] [-8.42321224e-11 7.11593830e-09 4.48379548e-09] [-8.42321224e-11 -7.11593830e-09 -4.48379548e-09] [ 8.42321224e-11 7.11593830e-09 -4.48379548e-09]] stress = [-1.69901277e-10 -2.41622203e-10 1.91657213e-10 0.00000000e+00 0.00000000e+00 1.53089121e-43] energy per atom = -28.198747938038846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0