element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_46_abc_c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', '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: ['10.2315', '0.81352685', '0.49956507', '0.063938971', '0.076043908', '0.031860632', '0.42334756', '0.29174209', '0.20416805', '0.39913478', '0.14401522', '0.00064214559'] 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. 0.06393897] [0.25 0.07604391 0.03186063] [0.42334756 0.29174209 0.20416805] [0.39913478 0.14401522 0.00064215]] spacegroup = 46 cell = [[10.2315, 0, 0], [0, 8.3236, 0], [0, 0, 5.1113]] ========================================= Step Time Energy fmax BFGS: 0 15:19:06 -101.660805 22.580712 BFGS: 1 15:19:07 -116.580258 20.042159 BFGS: 2 15:19:07 -127.141436 17.106380 BFGS: 3 15:19:08 -135.220277 13.394248 BFGS: 4 15:19:08 -143.968001 9.145381 BFGS: 5 15:19:09 -149.849369 7.597189 BFGS: 6 15:19:09 -153.169154 6.796772 BFGS: 7 15:19:10 -156.565181 4.762262 BFGS: 8 15:19:10 -158.379487 3.461067 BFGS: 9 15:19:11 -159.435940 3.286655 BFGS: 10 15:19:11 -160.081427 3.919592 BFGS: 11 15:19:12 -160.644210 4.396384 BFGS: 12 15:19:12 -161.194122 4.764726 BFGS: 13 15:19:13 -161.746113 5.072926 BFGS: 14 15:19:13 -162.302846 5.341162 BFGS: 15 15:19:13 -162.864027 5.578191 BFGS: 16 15:19:14 -163.428539 5.786784 BFGS: 17 15:19:14 -163.994973 5.966123 BFGS: 18 15:19:15 -164.561479 6.114307 BFGS: 19 15:19:15 -165.126458 6.229462 BFGS: 20 15:19:16 -165.687273 6.300323 BFGS: 21 15:19:16 -166.242279 6.326333 BFGS: 22 15:19:17 -166.791114 6.313063 BFGS: 23 15:19:17 -167.333671 6.245603 BFGS: 24 15:19:17 -167.874274 6.135155 BFGS: 25 15:19:18 -168.403750 6.131223 BFGS: 26 15:19:18 -168.921080 6.207946 BFGS: 27 15:19:19 -169.432304 6.281743 BFGS: 28 15:19:19 -169.941738 6.354829 BFGS: 29 15:19:20 -170.451977 6.429081 BFGS: 30 15:19:20 -170.964370 6.505919 BFGS: 31 15:19:21 -171.479822 6.591595 BFGS: 32 15:19:21 -171.997945 6.680940 BFGS: 33 15:19:22 -172.519338 6.770931 BFGS: 34 15:19:22 -173.043483 6.865101 BFGS: 35 15:19:22 -173.570292 7.167500 BFGS: 36 15:19:23 -174.099556 7.534584 BFGS: 37 15:19:23 -174.630953 7.911900 BFGS: 38 15:19:24 -175.163514 8.302508 BFGS: 39 15:19:24 -175.697870 8.709770 BFGS: 40 15:19:25 -176.233829 9.134245 BFGS: 41 15:19:25 -176.771404 9.576673 BFGS: 42 15:19:26 -177.310748 10.041184 BFGS: 43 15:19:26 -177.852233 10.525661 BFGS: 44 15:19:27 -178.396067 11.026829 BFGS: 45 15:19:27 -178.940083 11.551470 BFGS: 46 15:19:27 -179.484042 12.099120 BFGS: 47 15:19:28 -180.028330 12.669793 BFGS: 48 15:19:28 -180.572797 13.267039 BFGS: 49 15:19:29 -181.118358 13.888402 BFGS: 50 15:19:29 -181.662307 14.535471 BFGS: 51 15:19:30 -182.207416 15.210282 BFGS: 52 15:19:30 -182.754349 15.916366 BFGS: 53 15:19:30 -183.302287 16.654200 BFGS: 54 15:19:31 -183.851528 17.426768 BFGS: 55 15:19:31 -184.403347 18.238155 BFGS: 56 15:19:31 -184.958586 19.092407 BFGS: 57 15:19:32 -185.517651 19.993702 BFGS: 58 15:19:32 -186.081464 20.946033 BFGS: 59 15:19:33 -186.650533 21.953027 BFGS: 60 15:19:33 -187.225317 23.018600 BFGS: 61 15:19:33 -187.803856 24.137800 BFGS: 62 15:19:34 -188.384243 25.306253 BFGS: 63 15:19:34 -188.969979 26.525148 BFGS: 64 15:19:34 -189.563589 27.793331 BFGS: 65 15:19:35 -190.169034 29.116002 BFGS: 66 15:19:35 -190.787451 30.509242 BFGS: 67 15:19:36 -191.424565 31.974313 BFGS: 68 15:19:36 -192.086122 33.509538 BFGS: 69 15:19:36 -192.779383 35.126413 BFGS: 70 15:19:37 -193.518103 36.857623 BFGS: 71 15:19:37 -194.320905 38.709869 BFGS: 72 15:19:38 -195.158988 40.571929 BFGS: 73 15:19:38 -196.028819 42.379285 BFGS: 74 15:19:39 -196.947973 44.080329 BFGS: 75 15:19:39 -197.940056 45.604362 BFGS: 76 15:19:40 -199.047721 46.862056 BFGS: 77 15:19:40 -200.345356 47.758539 BFGS: 78 15:19:41 -201.955921 48.166773 BFGS: 79 15:19:41 -204.074049 47.910201 BFGS: 80 15:19:42 -206.976131 46.749898 BFGS: 81 15:19:42 -210.655895 44.251279 BFGS: 82 15:19:43 -213.637896 40.577546 BFGS: 83 15:19:43 -214.207260 33.671667 BFGS: 84 15:19:44 -215.049437 32.908465 BFGS: 85 15:19:44 -215.525657 34.208987 BFGS: 86 15:19:45 -216.458043 31.685623 BFGS: 87 15:19:45 -217.005621 32.314828 BFGS: 88 15:19:46 -217.677403 32.416522 BFGS: 89 15:19:46 -218.318929 32.652333 BFGS: 90 15:19:47 -219.392582 32.189253 BFGS: 91 15:19:47 -220.598467 31.291764 BFGS: 92 15:19:48 -221.948362 30.245648 BFGS: 93 15:19:48 -223.396449 29.123519 BFGS: 94 15:19:49 -224.949960 27.973728 BFGS: 95 15:19:49 -226.599664 26.799380 BFGS: 96 15:19:50 -228.347048 25.616694 BFGS: 97 15:19:50 -230.189051 24.435289 BFGS: 98 15:19:51 -232.132025 23.254795 BFGS: 99 15:19:51 -234.175030 22.086814 BFGS: 100 15:19:51 -236.325077 20.926608 BFGS: 101 15:19:52 -238.584989 19.784573 BFGS: 102 15:19:53 -240.965857 18.660467 BFGS: 103 15:19:53 -243.469320 17.562729 BFGS: 104 15:19:53 -246.099894 16.501799 BFGS: 105 15:19:54 -248.863946 15.473097 BFGS: 106 15:19:54 -251.763888 14.484877 BFGS: 107 15:19:55 -254.803524 13.533113 BFGS: 108 15:19:55 -257.946215 12.636632 BFGS: 109 15:19:56 -261.239156 11.769780 BFGS: 110 15:19:57 -264.656987 11.131414 BFGS: 111 15:19:57 -268.251656 11.391701 BFGS: 112 15:19:58 -272.005696 11.640933 BFGS: 113 15:19:58 -275.882576 11.887802 BFGS: 114 15:19:59 -279.841762 12.125306 BFGS: 115 15:19:59 -283.863268 12.334766 BFGS: 116 15:20:00 -287.939962 12.553128 BFGS: 117 15:20:00 -291.998301 12.729794 BFGS: 118 15:20:01 -295.799569 12.939147 BFGS: 119 15:20:01 -299.276935 13.126262 BFGS: 120 15:20:02 -302.439932 13.332459 BFGS: 121 15:20:03 -305.333290 13.488063 BFGS: 122 15:20:03 -308.022692 13.693776 BFGS: 123 15:20:04 -310.552234 13.713982 BFGS: 124 15:20:05 -312.974602 13.924167 BFGS: 125 15:20:05 -315.290899 13.803909 BFGS: 126 15:20:06 -317.541963 13.850957 BFGS: 127 15:20:06 -319.730186 13.665141 BFGS: 128 15:20:07 -321.845543 13.527670 BFGS: 129 15:20:08 -323.815273 13.304640 BFGS: 130 15:20:08 -325.684221 13.079036 BFGS: 131 15:20:09 -327.454379 12.823928 BFGS: 132 15:20:09 -329.150003 12.607615 BFGS: 133 15:20:10 -330.782818 12.365324 BFGS: 134 15:20:11 -332.369847 12.150026 BFGS: 135 15:20:11 -333.917135 11.939228 BFGS: 136 15:20:12 -335.436148 11.765461 BFGS: 137 15:20:13 -336.928718 11.581695 BFGS: 138 15:20:13 -338.403851 11.419981 BFGS: 139 15:20:14 -339.861354 11.835047 BFGS: 140 15:20:15 -341.304936 12.299462 BFGS: 141 15:20:15 -342.731548 12.767863 BFGS: 142 15:20:16 -344.147130 13.221902 BFGS: 143 15:20:16 -345.548092 13.685003 BFGS: 144 15:20:17 -346.939464 14.125286 BFGS: 145 15:20:18 -348.316749 14.578259 BFGS: 146 15:20:18 -349.688073 15.000379 BFGS: 147 15:20:19 -351.046804 15.454199 BFGS: 148 15:20:20 -352.400557 15.858694 BFGS: 149 15:20:20 -353.739435 16.304500 BFGS: 150 15:20:21 -355.077020 16.700729 BFGS: 151 15:20:21 -356.405720 17.131116 BFGS: 152 15:20:22 -357.734697 17.530732 BFGS: 153 15:20:23 -359.059095 17.946421 BFGS: 154 15:20:23 -360.383301 18.350398 BFGS: 155 15:20:24 -361.702639 18.758060 BFGS: 156 15:20:25 -363.024034 19.159226 BFGS: 157 15:20:25 -364.345176 19.563096 BFGS: 158 15:20:26 -365.666505 19.968015 BFGS: 159 15:20:27 -366.981357 20.376509 BFGS: 160 15:20:28 -368.292135 20.785724 BFGS: 161 15:20:28 -369.592436 21.202891 BFGS: 162 15:20:29 -370.880191 21.614849 BFGS: 163 15:20:30 -372.142979 22.036129 BFGS: 164 15:20:30 -373.382724 22.447458 BFGS: 165 15:20:31 -374.582051 22.875932 BFGS: 166 15:20:32 -375.740679 23.283234 BFGS: 167 15:20:33 -376.840394 23.712681 BFGS: 168 15:20:33 -377.886034 24.104876 BFGS: 169 15:20:34 -378.861591 24.531074 BFGS: 170 15:20:35 -379.785304 24.898865 BFGS: 171 15:20:35 -380.638707 25.334634 BFGS: 172 15:20:36 -381.461594 25.665067 BFGS: 173 15:20:37 -382.228565 26.105757 BFGS: 174 15:20:37 -382.984802 26.423702 BFGS: 175 15:20:38 -383.705744 26.838869 BFGS: 176 15:20:39 -384.428070 27.194075 BFGS: 177 15:20:39 -385.138317 27.582519 BFGS: 178 15:20:40 -385.851595 27.984948 BFGS: 179 15:20:41 -386.569700 28.363621 BFGS: 180 15:20:42 -387.293941 28.813109 BFGS: 181 15:20:42 -388.029581 29.226917 BFGS: 182 15:20:43 -388.775915 29.704182 BFGS: 183 15:20:44 -389.538158 30.176347 BFGS: 184 15:20:45 -390.311547 30.687525 BFGS: 185 15:20:46 -390.930959 31.140575 BFGS: 186 15:20:46 -391.978355 31.720317 BFGS: 187 15:20:47 -393.055982 32.307083 BFGS: 188 15:20:48 -394.300074 32.851959 BFGS: 189 15:20:49 -395.447392 33.261835 BFGS: 190 15:20:50 -396.651483 33.715554 BFGS: 191 15:20:50 -397.872827 34.165881 BFGS: 192 15:20:51 -399.398777 34.415955 BFGS: 193 15:20:52 -400.783060 34.773214 BFGS: 194 15:20:52 -402.275961 35.252909 BFGS: 195 15:20:53 -403.682745 35.542877 BFGS: 196 15:20:54 -405.084973 35.867052 BFGS: 197 15:20:54 -406.412291 36.229133 BFGS: 198 15:20:55 -408.075188 36.487220 BFGS: 199 15:20:56 -409.656182 36.801860 BFGS: 200 15:20:56 -411.220921 37.206954 BFGS: 201 15:20:57 -412.844360 37.614507 BFGS: 202 15:20:58 -414.551355 37.842964 BFGS: 203 15:20:58 -416.249375 38.401369 BFGS: 204 15:20:59 -417.947089 38.981506 BFGS: 205 15:21:00 -419.637143 39.587450 BFGS: 206 15:21:01 -421.328710 40.215706 BFGS: 207 15:21:01 -422.995928 40.870815 BFGS: 208 15:21:02 -424.646630 41.553364 BFGS: 209 15:21:03 -426.283773 42.262334 BFGS: 210 15:21:03 -427.914137 42.993973 BFGS: 211 15:21:04 -429.522696 43.757341 BFGS: 212 15:21:05 -431.134283 44.547008 BFGS: 213 15:21:06 -432.731112 45.361440 BFGS: 214 15:21:06 -434.332238 46.200904 BFGS: 215 15:21:07 -435.921487 47.065036 BFGS: 216 15:21:08 -437.512983 47.955622 BFGS: 217 15:21:09 -439.099822 48.875449 BFGS: 218 15:21:09 -440.670812 49.809794 BFGS: 219 15:21:10 -442.215492 50.748928 BFGS: 220 15:21:11 -443.738737 51.701554 BFGS: 221 15:21:11 -445.231951 52.647338 BFGS: 222 15:21:12 -446.701839 53.595121 BFGS: 223 15:21:13 -448.151368 54.540449 BFGS: 224 15:21:14 -449.583938 55.484055 BFGS: 225 15:21:14 -450.996347 56.409082 BFGS: 226 15:21:15 -452.392368 57.323106 BFGS: 227 15:21:16 -453.772395 58.210519 BFGS: 228 15:21:16 -455.140475 59.084414 BFGS: 229 15:21:17 -456.503052 59.937843 BFGS: 230 15:21:18 -457.857876 60.759396 BFGS: 231 15:21:19 -459.208354 61.544039 BFGS: 232 15:21:19 -460.557499 62.297548 BFGS: 233 15:21:20 -461.908792 63.001639 BFGS: 234 15:21:21 -463.267743 63.674303 BFGS: 235 15:21:22 -464.634238 64.296135 BFGS: 236 15:21:22 -466.009609 64.859659 BFGS: 237 15:21:23 -467.399988 65.365620 BFGS: 238 15:21:24 -468.809329 65.798453 BFGS: 239 15:21:25 -470.243193 66.158379 BFGS: 240 15:21:26 -471.688836 66.420587 BFGS: 241 15:21:26 -473.113669 66.587611 BFGS: 242 15:21:27 -474.550128 66.621019 BFGS: 243 15:21:28 -475.939835 66.550365 BFGS: 244 15:21:29 -477.236386 66.321090 BFGS: 245 15:21:29 -478.451116 66.051390 BFGS: 246 15:21:30 -479.635450 65.588778 BFGS: 247 15:21:31 -480.764995 65.200366 BFGS: 248 15:21:32 -481.908814 64.527741 BFGS: 249 15:21:33 -482.994752 64.083745 BFGS: 250 15:21:34 -484.110077 63.339142 BFGS: 251 15:21:35 -485.187612 62.776283 BFGS: 252 15:21:35 -486.279278 62.072527 BFGS: 253 15:21:36 -487.355848 61.440432 BFGS: 254 15:21:37 -488.432693 60.784825 BFGS: 255 15:21:38 -489.501882 60.160864 BFGS: 256 15:21:39 -490.567251 59.547137 BFGS: 257 15:21:40 -491.626047 58.961889 BFGS: 258 15:21:41 -492.679375 58.401675 BFGS: 259 15:21:42 -493.726451 57.872102 BFGS: 260 15:21:42 -494.769156 57.363709 BFGS: 261 15:21:43 -495.807330 56.878245 BFGS: 262 15:21:44 -496.840566 56.409364 BFGS: 263 15:21:45 -497.869709 55.953400 BFGS: 264 15:21:46 -498.894598 55.505665 BFGS: 265 15:21:47 -499.913393 55.050737 BFGS: 266 15:21:48 -500.923259 54.582508 BFGS: 267 15:21:49 -501.922652 54.089083 BFGS: 268 15:21:50 -502.908634 53.557945 BFGS: 269 15:21:50 -503.877960 52.965280 BFGS: 270 15:21:51 -504.829393 52.281997 BFGS: 271 15:21:52 -505.764411 51.482875 BFGS: 272 15:21:53 -506.690323 50.504196 BFGS: 273 15:21:54 -507.584285 49.311688 BFGS: 274 15:21:55 -508.376809 48.065346 BFGS: 275 15:21:56 -508.989255 47.240770 BFGS: 276 15:21:57 -509.562147 46.774008 BFGS: 277 15:21:58 -510.140725 46.545065 BFGS: 278 15:21:59 -510.732099 46.446096 BFGS: 279 15:22:00 -511.326724 46.417088 BFGS: 280 15:22:01 -511.908371 46.427956 BFGS: 281 15:22:02 -512.454078 46.443528 BFGS: 282 15:22:03 -512.946680 46.420971 BFGS: 283 15:22:04 -513.392288 46.325677 BFGS: 284 15:22:05 -513.826913 46.148367 BFGS: 285 15:22:06 -514.222816 45.944704 BFGS: 286 15:22:06 -514.611080 45.770564 BFGS: 287 15:22:07 -515.000514 45.652075 BFGS: 288 15:22:08 -515.394195 45.600536 BFGS: 289 15:22:09 -515.794094 45.613410 BFGS: 290 15:22:10 -516.202939 45.693408 BFGS: 291 15:22:11 -516.624906 45.839589 BFGS: 292 15:22:12 -517.064368 46.052360 BFGS: 293 15:22:13 -517.525734 46.329160 BFGS: 294 15:22:14 -518.016986 46.679218 BFGS: 295 15:22:15 -518.550223 47.108839 BFGS: 296 15:22:15 -519.144750 47.631548 BFGS: 297 15:22:16 -519.840960 48.276006 BFGS: 298 15:22:17 -520.728138 49.096822 BFGS: 299 15:22:18 -522.059318 50.272547 BFGS: 300 15:22:19 -523.485484 51.160878 BFGS: 301 15:22:20 -524.879723 51.649416 BFGS: 302 15:22:21 -526.373520 51.923240 BFGS: 303 15:22:22 -527.989543 52.048799 BFGS: 304 15:22:23 -529.732215 52.049606 BFGS: 305 15:22:24 -531.601221 51.933981 BFGS: 306 15:22:25 -533.596762 51.705370 BFGS: 307 15:22:26 -535.719264 51.364054 BFGS: 308 15:22:27 -537.963921 50.906740 BFGS: 309 15:22:28 -540.328469 50.328163 BFGS: 310 15:22:29 -542.826942 49.619887 BFGS: 311 15:22:29 -545.460919 48.766938 BFGS: 312 15:22:30 -548.226610 47.754770 BFGS: 313 15:22:31 -551.136379 46.563207 BFGS: 314 15:22:32 -554.214299 45.168539 BFGS: 315 15:22:33 -557.458158 43.533605 BFGS: 316 15:22:34 -560.904201 41.609971 BFGS: 317 15:22:35 -564.604730 39.338536 BFGS: 318 15:22:36 -568.613008 36.616475 BFGS: 319 15:22:37 -572.932929 33.362224 BFGS: 320 15:22:38 -577.122974 29.893409 BFGS: 321 15:22:39 -581.226539 26.270418 BFGS: 322 15:22:40 -584.715684 23.110660 BFGS: 323 15:22:41 -587.463758 20.700123 BFGS: 324 15:22:42 -589.802487 18.784658 BFGS: 325 15:22:43 -591.890403 17.217361 BFGS: 326 15:22:44 -593.796537 15.904639 BFGS: 327 15:22:45 -595.560753 14.805617 BFGS: 328 15:22:46 -597.189544 13.866749 BFGS: 329 15:22:47 -598.697577 13.097706 BFGS: 330 15:22:48 -600.072688 12.440579 BFGS: 331 15:22:49 -601.323739 11.954581 BFGS: 332 15:22:50 -602.421419 11.528237 BFGS: 333 15:22:51 -603.381590 11.308879 BFGS: 334 15:22:52 -604.149666 11.029695 BFGS: 335 15:22:53 -604.688390 10.995549 BFGS: 336 15:22:54 -605.082998 10.720393 BFGS: 337 15:22:55 -605.323716 10.497572 BFGS: 338 15:22:56 -605.541027 10.005043 BFGS: 339 15:22:57 -605.899553 9.607536 BFGS: 340 15:22:58 -606.165080 9.439045 BFGS: 341 15:22:59 -606.377700 9.321499 BFGS: 342 15:23:00 -606.570144 9.122873 BFGS: 343 15:23:01 -606.767222 8.794153 BFGS: 344 15:23:02 -606.953302 8.431920 BFGS: 345 15:23:03 -607.110440 8.191250 BFGS: 346 15:23:04 -607.253817 8.011174 BFGS: 347 15:23:05 -607.424463 7.780441 BFGS: 348 15:23:06 -607.684561 7.374267 BFGS: 349 15:23:07 -608.088499 6.650895 BFGS: 350 15:23:08 -608.506755 5.831986 BFGS: 351 15:23:09 -608.916721 5.001675 BFGS: 352 15:23:10 -609.399417 4.263643 BFGS: 353 15:23:10 -609.998746 3.601099 BFGS: 354 15:23:11 -610.694187 3.060020 BFGS: 355 15:23:12 -611.417758 2.697681 BFGS: 356 15:23:13 -612.075352 2.536554 BFGS: 357 15:23:14 -612.570577 2.328673 BFGS: 358 15:23:15 -612.754125 1.685319 BFGS: 359 15:23:16 -612.821939 1.056038 BFGS: 360 15:23:17 -612.889341 1.116347 BFGS: 361 15:23:18 -612.933597 1.047531 BFGS: 362 15:23:19 -612.954933 1.015341 BFGS: 363 15:23:20 -612.958982 1.109184 BFGS: 364 15:23:21 -612.961219 0.998227 BFGS: 365 15:23:23 -612.961762 0.987100 BFGS: 366 15:23:24 -612.962227 0.968624 BFGS: 367 15:23:25 -612.962365 0.964274 BFGS: 368 15:23:26 -612.962447 0.961755 BFGS: 369 15:23:27 -612.962460 0.962417 BFGS: 370 15:23:28 -612.962480 0.965045 BFGS: 371 15:23:29 -612.962485 0.965588 BFGS: 372 15:23:30 -612.962513 0.967333 BFGS: 373 15:23:31 -612.962563 0.968359 BFGS: 374 15:23:32 -612.962709 0.968476 BFGS: 375 15:23:33 -612.963058 0.965196 BFGS: 376 15:23:34 -612.963967 0.952314 BFGS: 377 15:23:35 -612.966214 0.915340 BFGS: 378 15:23:36 -612.971534 0.821479 BFGS: 379 15:23:37 -612.982437 0.619558 BFGS: 380 15:23:38 -612.998561 0.526454 BFGS: 381 15:23:39 -613.011155 0.294108 BFGS: 382 15:23:40 -613.015230 0.077871 BFGS: 383 15:23:41 -613.015626 0.015849 BFGS: 384 15:23:42 -613.015637 0.005028 BFGS: 385 15:23:43 -613.015638 0.002232 BFGS: 386 15:23:44 -613.015638 0.000462 BFGS: 387 15:23:45 -613.015638 0.000024 BFGS: 388 15:23:46 -613.015638 0.000005 BFGS: 389 15:23:47 -613.015638 0.000000 BFGS: 390 15:23:48 -613.015638 0.000000 BFGS: 391 15:23:48 -613.015638 0.000000 BFGS: 392 15:23:49 -613.015638 0.000000 Minimization converged after 392 steps. Maximum force component: 3.54033339675249e-09 eV/Angstrom Maximum stress component: 3.308662582005886e-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 = [[0.00000000e+00 0.00000000e+00 8.98850225e-01] [5.00000000e-01 3.49990554e-49 8.98850225e-01] [5.00000000e-01 5.00000000e-01 3.98850225e-01] [0.00000000e+00 5.00000000e-01 3.98850225e-01] [2.50000000e-01 9.55222360e-02 8.95084734e-01] [7.50000000e-01 9.04477764e-01 8.95084734e-01] [7.50000000e-01 5.95522236e-01 3.95084734e-01] [2.50000000e-01 4.04477764e-01 3.95084734e-01] [3.75823798e-01 4.76205587e-01 1.01318917e-01] [6.24176202e-01 5.23794413e-01 1.01318917e-01] [8.75823798e-01 5.23794413e-01 1.01318917e-01] [1.24176202e-01 4.76205587e-01 1.01318917e-01] [8.75823798e-01 9.76205587e-01 6.01318917e-01] [1.24176202e-01 2.37944126e-02 6.01318917e-01] [3.75823798e-01 2.37944126e-02 6.01318917e-01] [6.24176202e-01 9.76205587e-01 6.01318917e-01] [5.27413750e-01 1.94491023e-01 2.54423601e-01] [4.72586250e-01 8.05508977e-01 2.54423601e-01] [2.74137503e-02 8.05508977e-01 2.54423601e-01] [9.72586250e-01 1.94491023e-01 2.54423601e-01] [2.74137503e-02 6.94491023e-01 7.54423601e-01] [9.72586250e-01 3.05508977e-01 7.54423601e-01] [5.27413750e-01 3.05508977e-01 7.54423601e-01] [4.72586250e-01 6.94491023e-01 7.54423601e-01]] cellpar = Cell([[4.841193823755048, 0.0, 0.0], [0.0, 5.165576361173889, -2.5149926049967253e-47], [0.0, -4.1655380508094265e-47, 3.8844982965768557]]) forces = [[ 0.00000000e+00 8.11799202e-57 -7.57028883e-10] [ 0.00000000e+00 8.11799202e-57 -7.57028883e-10] [ 0.00000000e+00 8.11799202e-57 -7.57028883e-10] [ 0.00000000e+00 8.11799202e-57 -7.57028883e-10] [-1.52761142e-29 -3.77163412e-10 3.54532786e-10] [ 1.52761142e-29 3.77163412e-10 3.54532786e-10] [-1.52761142e-29 -3.77163412e-10 3.54532786e-10] [ 7.63805708e-30 3.77163412e-10 3.54532786e-10] [-3.54033340e-09 -1.88259091e-10 3.84759408e-10] [ 3.54033340e-09 1.88259091e-10 3.84759408e-10] [-3.54033340e-09 1.88259091e-10 3.84759408e-10] [ 3.54033340e-09 -1.88259091e-10 3.84759408e-10] [-3.54033340e-09 -1.88259091e-10 3.84759408e-10] [ 3.54033340e-09 1.88259091e-10 3.84759408e-10] [-3.54033340e-09 1.88259091e-10 3.84759408e-10] [ 3.54033340e-09 -1.88259091e-10 3.84759408e-10] [ 6.11921534e-11 2.34602490e-09 -1.83512982e-10] [-6.11921534e-11 -2.34602490e-09 -1.83512982e-10] [ 6.11921534e-11 -2.34602490e-09 -1.83512982e-10] [-6.11921534e-11 2.34602490e-09 -1.83512982e-10] [ 6.11921534e-11 2.34602490e-09 -1.83512982e-10] [-6.11921534e-11 -2.34602490e-09 -1.83512982e-10] [ 6.11921534e-11 -2.34602490e-09 -1.83512982e-10] [-6.11921534e-11 2.34602490e-09 -1.83512982e-10]] stress = [-3.30866258e-10 1.59522463e-10 1.50128573e-10 8.00238500e-58 0.00000000e+00 0.00000000e+00] energy per atom = -25.542318233466137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0