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 15:12:40 -101.660805 22.580712 BFGS: 1 15:12:41 -116.580258 20.042159 BFGS: 2 15:12:41 -127.141436 17.106380 BFGS: 3 15:12:41 -135.220277 13.394248 BFGS: 4 15:12:41 -143.968001 9.145381 BFGS: 5 15:12:41 -149.849369 7.597189 BFGS: 6 15:12:41 -153.169154 6.796772 BFGS: 7 15:12:42 -156.565181 4.762262 BFGS: 8 15:12:42 -158.379487 3.461067 BFGS: 9 15:12:42 -159.435940 3.286655 BFGS: 10 15:12:42 -160.081427 3.919592 BFGS: 11 15:12:42 -160.644210 4.396384 BFGS: 12 15:12:42 -161.194122 4.764726 BFGS: 13 15:12:42 -161.746113 5.072926 BFGS: 14 15:12:42 -162.302846 5.341162 BFGS: 15 15:12:42 -162.864027 5.578191 BFGS: 16 15:12:42 -163.428539 5.786784 BFGS: 17 15:12:42 -163.994973 5.966123 BFGS: 18 15:12:42 -164.561479 6.114307 BFGS: 19 15:12:43 -165.126458 6.229462 BFGS: 20 15:12:43 -165.687273 6.300323 BFGS: 21 15:12:43 -166.242279 6.326333 BFGS: 22 15:12:43 -166.791114 6.313063 BFGS: 23 15:12:43 -167.333671 6.245603 BFGS: 24 15:12:43 -167.874274 6.135155 BFGS: 25 15:12:43 -168.403750 6.131223 BFGS: 26 15:12:43 -168.921080 6.207946 BFGS: 27 15:12:43 -169.432304 6.281743 BFGS: 28 15:12:43 -169.941738 6.354829 BFGS: 29 15:12:44 -170.451977 6.429081 BFGS: 30 15:12:44 -170.964370 6.505919 BFGS: 31 15:12:44 -171.479822 6.591595 BFGS: 32 15:12:44 -171.997945 6.680940 BFGS: 33 15:12:44 -172.519338 6.770931 BFGS: 34 15:12:44 -173.043483 6.865101 BFGS: 35 15:12:44 -173.570292 7.167500 BFGS: 36 15:12:44 -174.099556 7.534584 BFGS: 37 15:12:45 -174.630953 7.911900 BFGS: 38 15:12:45 -175.163514 8.302508 BFGS: 39 15:12:45 -175.697870 8.709770 BFGS: 40 15:12:45 -176.233829 9.134245 BFGS: 41 15:12:45 -176.771404 9.576673 BFGS: 42 15:12:45 -177.310748 10.041184 BFGS: 43 15:12:45 -177.852233 10.525661 BFGS: 44 15:12:45 -178.396067 11.026829 BFGS: 45 15:12:45 -178.940083 11.551470 BFGS: 46 15:12:45 -179.484042 12.099120 BFGS: 47 15:12:46 -180.028330 12.669793 BFGS: 48 15:12:46 -180.572797 13.267039 BFGS: 49 15:12:46 -181.118358 13.888402 BFGS: 50 15:12:46 -181.662307 14.535471 BFGS: 51 15:12:47 -182.207416 15.210282 BFGS: 52 15:12:47 -182.754349 15.916366 BFGS: 53 15:12:47 -183.302287 16.654200 BFGS: 54 15:12:47 -183.851528 17.426768 BFGS: 55 15:12:47 -184.403347 18.238155 BFGS: 56 15:12:48 -184.958586 19.092407 BFGS: 57 15:12:48 -185.517651 19.993702 BFGS: 58 15:12:48 -186.081464 20.946033 BFGS: 59 15:12:48 -186.650533 21.953027 BFGS: 60 15:12:49 -187.225317 23.018600 BFGS: 61 15:12:49 -187.803856 24.137800 BFGS: 62 15:12:49 -188.384243 25.306253 BFGS: 63 15:12:49 -188.969979 26.525148 BFGS: 64 15:12:49 -189.563589 27.793331 BFGS: 65 15:12:50 -190.169034 29.116002 BFGS: 66 15:12:50 -190.787451 30.509242 BFGS: 67 15:12:50 -191.424565 31.974313 BFGS: 68 15:12:50 -192.086122 33.509538 BFGS: 69 15:12:51 -192.779383 35.126413 BFGS: 70 15:12:51 -193.518103 36.857623 BFGS: 71 15:12:51 -194.320905 38.709869 BFGS: 72 15:12:51 -195.158988 40.571929 BFGS: 73 15:12:51 -196.028819 42.379285 BFGS: 74 15:12:51 -196.947973 44.080329 BFGS: 75 15:12:52 -197.940056 45.604362 BFGS: 76 15:12:52 -199.047721 46.862056 BFGS: 77 15:12:52 -200.345356 47.758539 BFGS: 78 15:12:52 -201.955921 48.166773 BFGS: 79 15:12:53 -204.074049 47.910201 BFGS: 80 15:12:53 -206.976131 46.749898 BFGS: 81 15:12:53 -210.655895 44.251279 BFGS: 82 15:12:53 -213.637896 40.577546 BFGS: 83 15:12:53 -214.207262 33.671678 BFGS: 84 15:12:53 -215.049437 32.908454 BFGS: 85 15:12:54 -215.525656 34.209034 BFGS: 86 15:12:54 -216.457958 31.685122 BFGS: 87 15:12:54 -217.005554 32.314372 BFGS: 88 15:12:54 -217.677355 32.416180 BFGS: 89 15:12:55 -218.318908 32.652092 BFGS: 90 15:12:55 -219.393006 32.188267 BFGS: 91 15:12:55 -220.599106 31.290314 BFGS: 92 15:12:55 -221.949204 30.244008 BFGS: 93 15:12:55 -223.397413 29.121821 BFGS: 94 15:12:55 -224.951090 27.972043 BFGS: 95 15:12:56 -226.600938 26.797695 BFGS: 96 15:12:56 -228.348509 25.615001 BFGS: 97 15:12:56 -230.190697 24.433564 BFGS: 98 15:12:56 -232.133896 23.253018 BFGS: 99 15:12:56 -234.177131 22.084974 BFGS: 100 15:12:57 -236.327449 20.924681 BFGS: 101 15:12:57 -238.587634 19.782578 BFGS: 102 15:12:57 -240.968819 18.658373 BFGS: 103 15:12:57 -243.472577 17.560591 BFGS: 104 15:12:57 -246.103474 16.499582 BFGS: 105 15:12:58 -248.867792 15.470886 BFGS: 106 15:12:58 -251.767979 14.482645 BFGS: 107 15:12:58 -254.807948 13.530895 BFGS: 108 15:12:58 -257.951187 12.634329 BFGS: 109 15:12:58 -261.244596 11.767494 BFGS: 110 15:12:59 -264.663030 11.132674 BFGS: 111 15:12:59 -268.258188 11.393076 BFGS: 112 15:12:59 -272.012751 11.642474 BFGS: 113 15:12:59 -275.890345 11.889481 BFGS: 114 15:12:59 -279.850235 12.127102 BFGS: 115 15:13:00 -283.872375 12.336626 BFGS: 116 15:13:00 -287.949648 12.555026 BFGS: 117 15:13:00 -292.007817 12.731653 BFGS: 118 15:13:00 -295.808214 12.941043 BFGS: 119 15:13:00 -299.284739 13.127980 BFGS: 120 15:13:00 -302.447050 13.334272 BFGS: 121 15:13:01 -305.339968 13.489217 BFGS: 122 15:13:01 -308.029033 13.695623 BFGS: 123 15:13:01 -310.558487 13.714028 BFGS: 124 15:13:01 -312.980672 13.925135 BFGS: 125 15:13:01 -315.297086 13.805254 BFGS: 126 15:13:01 -317.547788 13.850219 BFGS: 127 15:13:01 -319.736099 13.665381 BFGS: 128 15:13:02 -321.850839 13.526781 BFGS: 129 15:13:02 -323.820218 13.304075 BFGS: 130 15:13:03 -325.688786 13.078078 BFGS: 131 15:13:03 -327.458722 12.823107 BFGS: 132 15:13:03 -329.154150 12.606661 BFGS: 133 15:13:03 -330.786855 12.364452 BFGS: 134 15:13:04 -332.373792 12.149100 BFGS: 135 15:13:04 -333.921034 11.938338 BFGS: 136 15:13:04 -335.440008 11.764531 BFGS: 137 15:13:05 -336.932558 11.580755 BFGS: 138 15:13:05 -338.407672 11.418992 BFGS: 139 15:13:05 -339.865161 11.832324 BFGS: 140 15:13:05 -341.308727 12.296728 BFGS: 141 15:13:06 -342.735323 12.765106 BFGS: 142 15:13:06 -344.150885 13.219112 BFGS: 143 15:13:06 -345.551820 13.682218 BFGS: 144 15:13:07 -346.943171 14.122433 BFGS: 145 15:13:07 -348.320418 14.575468 BFGS: 146 15:13:07 -349.691721 14.997463 BFGS: 147 15:13:07 -351.050403 15.451408 BFGS: 148 15:13:08 -352.404135 15.855771 BFGS: 149 15:13:08 -353.742968 16.301644 BFGS: 150 15:13:08 -355.080513 16.697888 BFGS: 151 15:13:08 -356.409180 17.128214 BFGS: 152 15:13:09 -357.738104 17.527908 BFGS: 153 15:13:09 -359.062467 17.943545 BFGS: 154 15:13:09 -360.386628 18.347573 BFGS: 155 15:13:10 -361.705925 18.755213 BFGS: 156 15:13:10 -363.027275 19.156410 BFGS: 157 15:13:10 -364.348371 19.560273 BFGS: 158 15:13:10 -365.669659 19.965208 BFGS: 159 15:13:11 -366.984465 20.373693 BFGS: 160 15:13:11 -368.295209 20.782908 BFGS: 161 15:13:11 -369.595472 21.200062 BFGS: 162 15:13:11 -370.883208 21.612004 BFGS: 163 15:13:12 -372.145973 22.032183 BFGS: 164 15:13:12 -373.385678 22.445188 BFGS: 165 15:13:12 -374.585181 22.871190 BFGS: 166 15:13:12 -375.743543 23.281601 BFGS: 167 15:13:13 -376.843598 23.707664 BFGS: 168 15:13:13 -377.888967 24.104075 BFGS: 169 15:13:13 -378.865012 24.525377 BFGS: 170 15:13:14 -379.788448 24.899161 BFGS: 171 15:13:14 -380.642375 25.328441 BFGS: 172 15:13:14 -381.465159 25.665554 BFGS: 173 15:13:15 -382.232381 26.100899 BFGS: 174 15:13:15 -382.988745 26.422513 BFGS: 175 15:13:15 -383.709780 26.836319 BFGS: 176 15:13:16 -384.432039 27.190861 BFGS: 177 15:13:16 -385.142580 27.582539 BFGS: 178 15:13:16 -385.856265 27.979766 BFGS: 179 15:13:17 -386.575298 28.363223 BFGS: 180 15:13:17 -387.300530 28.812483 BFGS: 181 15:13:17 -388.037605 29.221070 BFGS: 182 15:13:18 -388.784019 29.704930 BFGS: 183 15:13:18 -389.546786 30.172003 BFGS: 184 15:13:18 -390.320151 30.684033 BFGS: 185 15:13:18 -390.991822 31.203345 BFGS: 186 15:13:18 -392.101998 31.742815 BFGS: 187 15:13:19 -393.159602 32.353658 BFGS: 188 15:13:19 -394.197316 33.008504 BFGS: 189 15:13:19 -395.117098 33.712379 BFGS: 190 15:13:20 -396.191216 33.578291 BFGS: 191 15:13:20 -397.235529 33.696223 BFGS: 192 15:13:20 -398.303506 33.753191 BFGS: 193 15:13:21 -399.388999 33.784597 BFGS: 194 15:13:21 -400.486301 33.782102 BFGS: 195 15:13:21 -401.591151 33.760084 BFGS: 196 15:13:21 -402.693924 33.712001 BFGS: 197 15:13:22 -403.791556 33.648039 BFGS: 198 15:13:22 -404.872257 33.563176 BFGS: 199 15:13:22 -405.937347 33.464420 BFGS: 200 15:13:23 -406.973103 33.321118 BFGS: 201 15:13:23 -407.995171 33.174857 BFGS: 202 15:13:23 -408.979304 32.979767 BFGS: 203 15:13:24 -409.957731 32.800952 BFGS: 204 15:13:24 -410.902616 32.593470 BFGS: 205 15:13:25 -411.839397 32.417149 BFGS: 206 15:13:25 -412.752844 32.254186 BFGS: 207 15:13:25 -413.650742 32.129273 BFGS: 208 15:13:26 -414.529570 32.025506 BFGS: 209 15:13:26 -415.393813 31.960510 BFGS: 210 15:13:26 -416.240298 31.917683 BFGS: 211 15:13:27 -417.073638 31.892406 BFGS: 212 15:13:27 -417.893377 31.886541 BFGS: 213 15:13:27 -418.699216 31.900537 BFGS: 214 15:13:28 -419.492805 31.928403 BFGS: 215 15:13:28 -420.275701 31.969535 BFGS: 216 15:13:28 -421.048320 32.022685 BFGS: 217 15:13:29 -421.812045 32.086105 BFGS: 218 15:13:29 -422.567811 32.158453 BFGS: 219 15:13:29 -423.316898 32.238425 BFGS: 220 15:13:30 -424.060275 32.325164 BFGS: 221 15:13:30 -424.798834 32.417945 BFGS: 222 15:13:30 -425.533107 32.516242 BFGS: 223 15:13:31 -426.263427 32.619406 BFGS: 224 15:13:31 -426.987555 32.729977 BFGS: 225 15:13:32 -427.710130 32.837820 BFGS: 226 15:13:32 -428.423586 32.952406 BFGS: 227 15:13:32 -429.155554 33.028102 BFGS: 228 15:13:33 -429.875119 33.134294 BFGS: 229 15:13:33 -430.683365 33.115912 BFGS: 230 15:13:34 -431.431104 33.214066 BFGS: 231 15:13:34 -432.509315 32.762246 BFGS: 232 15:13:34 -433.360059 32.754314 BFGS: 233 15:13:35 -434.198431 32.780149 BFGS: 234 15:13:35 -435.042595 32.803583 BFGS: 235 15:13:36 -435.892903 32.820634 BFGS: 236 15:13:36 -436.751397 32.827731 BFGS: 237 15:13:37 -437.611503 32.831458 BFGS: 238 15:13:37 -438.490231 32.809096 BFGS: 239 15:13:37 -439.378305 32.768260 BFGS: 240 15:13:38 -440.281572 32.704503 BFGS: 241 15:13:38 -441.210727 32.618680 BFGS: 242 15:13:39 -442.168803 32.506127 BFGS: 243 15:13:39 -443.170468 32.360398 BFGS: 244 15:13:40 -444.222395 32.184445 BFGS: 245 15:13:40 -445.338459 31.975795 BFGS: 246 15:13:40 -446.535174 31.734012 BFGS: 247 15:13:40 -447.835291 31.461629 BFGS: 248 15:13:41 -449.251056 31.166663 BFGS: 249 15:13:41 -450.823079 30.848379 BFGS: 250 15:13:41 -452.627529 30.506896 BFGS: 251 15:13:42 -454.556210 30.198731 BFGS: 252 15:13:42 -456.264562 29.996877 BFGS: 253 15:13:42 -457.819351 29.882863 BFGS: 254 15:13:43 -459.264307 29.845595 BFGS: 255 15:13:43 -460.630009 29.873994 BFGS: 256 15:13:44 -461.936705 29.953881 BFGS: 257 15:13:44 -463.198692 30.076496 BFGS: 258 15:13:44 -464.426578 30.234447 BFGS: 259 15:13:45 -465.628324 30.420208 BFGS: 260 15:13:45 -466.809775 30.631964 BFGS: 261 15:13:45 -467.975689 30.864583 BFGS: 262 15:13:46 -469.129497 31.116063 BFGS: 263 15:13:46 -470.274304 31.379668 BFGS: 264 15:13:46 -471.412357 31.659096 BFGS: 265 15:13:47 -472.545071 31.950766 BFGS: 266 15:13:47 -473.674540 32.254239 BFGS: 267 15:13:47 -474.801233 32.569174 BFGS: 268 15:13:48 -475.926234 32.897549 BFGS: 269 15:13:48 -477.051234 33.232860 BFGS: 270 15:13:49 -478.176434 33.579868 BFGS: 271 15:13:49 -479.301876 33.934915 BFGS: 272 15:13:49 -480.428318 34.302628 BFGS: 273 15:13:50 -481.556227 34.682835 BFGS: 274 15:13:50 -482.684495 35.076655 BFGS: 275 15:13:50 -483.813466 35.480078 BFGS: 276 15:13:50 -484.943544 35.902628 BFGS: 277 15:13:51 -486.073740 36.335332 BFGS: 278 15:13:51 -487.202624 36.784259 BFGS: 279 15:13:51 -488.330984 37.248519 BFGS: 280 15:13:51 -489.459067 37.727864 BFGS: 281 15:13:51 -490.586223 38.221812 BFGS: 282 15:13:52 -491.711608 38.729895 BFGS: 283 15:13:52 -492.836087 39.252198 BFGS: 284 15:13:52 -493.957726 39.788623 BFGS: 285 15:13:53 -495.077056 40.335978 BFGS: 286 15:13:53 -496.193311 40.896987 BFGS: 287 15:13:53 -497.306102 41.472723 BFGS: 288 15:13:54 -498.414898 42.061862 BFGS: 289 15:13:54 -499.519302 42.662480 BFGS: 290 15:13:55 -500.618923 43.271647 BFGS: 291 15:13:55 -501.712220 43.895853 BFGS: 292 15:13:56 -502.798220 44.529541 BFGS: 293 15:13:56 -503.877034 45.174528 BFGS: 294 15:13:56 -504.945725 45.828735 BFGS: 295 15:13:57 -506.006644 46.495417 BFGS: 296 15:13:57 -507.054383 47.170942 BFGS: 297 15:13:58 -508.090899 47.854173 BFGS: 298 15:13:58 -509.110272 48.550294 BFGS: 299 15:13:58 -510.118689 49.245610 BFGS: 300 15:13:59 -511.104462 49.958204 BFGS: 301 15:13:59 -512.079384 50.662692 BFGS: 302 15:14:00 -513.021553 51.392392 BFGS: 303 15:14:00 -513.959960 52.095322 BFGS: 304 15:14:01 -514.849063 52.842154 BFGS: 305 15:14:01 -515.740967 53.536709 BFGS: 306 15:14:01 -516.576905 54.287384 BFGS: 307 15:14:01 -517.405870 54.985363 BFGS: 308 15:14:02 -518.189069 55.715240 BFGS: 309 15:14:02 -518.952350 56.408477 BFGS: 310 15:14:03 -519.678220 57.106668 BFGS: 311 15:14:04 -520.377032 57.773567 BFGS: 312 15:14:04 -521.042361 58.427994 BFGS: 313 15:14:05 -521.680444 59.045206 BFGS: 314 15:14:05 -522.289059 59.634295 BFGS: 315 15:14:05 -522.875576 60.174438 BFGS: 316 15:14:06 -523.441385 60.665879 BFGS: 317 15:14:06 -523.996943 61.086831 BFGS: 318 15:14:07 -524.547605 61.438470 BFGS: 319 15:14:07 -525.111854 61.672739 BFGS: 320 15:14:08 -525.699340 61.802633 BFGS: 321 15:14:08 -526.343601 61.744657 BFGS: 322 15:14:09 -527.059470 61.523232 BFGS: 323 15:14:09 -527.901841 61.006687 BFGS: 324 15:14:10 -528.875185 60.256543 BFGS: 325 15:14:10 -530.096841 58.978520 BFGS: 326 15:14:10 -531.567169 57.287684 BFGS: 327 15:14:10 -533.568046 54.499806 BFGS: 328 15:14:11 -536.123223 50.622136 BFGS: 329 15:14:11 -539.642293 44.292070 BFGS: 330 15:14:12 -542.430413 38.861385 BFGS: 331 15:14:12 -544.750158 34.283852 BFGS: 332 15:14:12 -546.681490 30.507387 BFGS: 333 15:14:12 -548.257980 27.522077 BFGS: 334 15:14:13 -549.543482 25.204055 BFGS: 335 15:14:13 -550.641755 23.420145 BFGS: 336 15:14:13 -551.615002 22.040884 BFGS: 337 15:14:13 -552.511553 20.964367 BFGS: 338 15:14:14 -553.357468 20.110877 BFGS: 339 15:14:14 -554.171598 19.418850 BFGS: 340 15:14:15 -554.967770 18.847271 BFGS: 341 15:14:15 -555.754111 18.359083 BFGS: 342 15:14:16 -556.532240 17.927257 BFGS: 343 15:14:16 -557.310533 17.530641 BFGS: 344 15:14:17 -558.091367 17.151646 BFGS: 345 15:14:17 -558.878346 16.775734 BFGS: 346 15:14:18 -559.675131 16.388652 BFGS: 347 15:14:18 -560.483072 15.980881 BFGS: 348 15:14:18 -561.305042 15.541980 BFGS: 349 15:14:18 -562.146323 15.060663 BFGS: 350 15:14:18 -563.012050 14.527047 BFGS: 351 15:14:18 -563.912683 13.928811 BFGS: 352 15:14:18 -564.882490 13.252119 BFGS: 353 15:14:19 -565.812056 12.637074 BFGS: 354 15:14:19 -566.852025 12.435434 BFGS: 355 15:14:20 -568.211609 12.233778 BFGS: 356 15:14:20 -569.053474 12.329291 BFGS: 357 15:14:21 -569.837002 12.272786 BFGS: 358 15:14:21 -570.539339 12.149703 BFGS: 359 15:14:22 -571.226661 11.913149 BFGS: 360 15:14:22 -571.829353 11.653328 BFGS: 361 15:14:22 -572.389940 11.327021 BFGS: 362 15:14:22 -572.880753 10.989603 BFGS: 363 15:14:23 -573.312465 10.638895 BFGS: 364 15:14:23 -573.681393 10.308231 BFGS: 365 15:14:23 -573.993718 10.016478 BFGS: 366 15:14:23 -574.255845 9.794469 BFGS: 367 15:14:23 -574.475905 9.661974 BFGS: 368 15:14:24 -574.665968 9.637429 BFGS: 369 15:14:24 -574.836003 9.716424 BFGS: 370 15:14:25 -574.997468 9.898288 BFGS: 371 15:14:25 -575.156457 10.160062 BFGS: 372 15:14:26 -575.314457 10.489676 BFGS: 373 15:14:26 -575.469786 10.873278 BFGS: 374 15:14:27 -575.618291 11.312369 BFGS: 375 15:14:27 -575.754107 11.813172 BFGS: 376 15:14:27 -575.872690 12.388952 BFGS: 377 15:14:28 -575.973565 13.057430 BFGS: 378 15:14:28 -576.070612 13.828414 BFGS: 379 15:14:28 -576.183632 14.426484 BFGS: 380 15:14:29 -576.418794 15.286398 BFGS: 381 15:14:29 -576.669887 16.052412 BFGS: 382 15:14:30 -576.919936 16.765955 BFGS: 383 15:14:30 -577.165930 17.482984 BFGS: 384 15:14:31 -577.553692 18.224589 BFGS: 385 15:14:32 -578.135779 18.731573 BFGS: 386 15:14:32 -578.719862 19.196906 BFGS: 387 15:14:32 -579.613299 19.985604 BFGS: 388 15:14:33 -580.535827 21.489598 BFGS: 389 15:14:33 -581.693206 21.879008 BFGS: 390 15:14:34 -582.676378 21.845501 BFGS: 391 15:14:34 -584.173859 22.598364 BFGS: 392 15:14:35 -585.611098 23.294767 BFGS: 393 15:14:35 -586.974115 23.887974 BFGS: 394 15:14:36 -588.232028 24.360308 BFGS: 395 15:14:37 -589.368316 24.692342 BFGS: 396 15:14:37 -590.369990 24.868291 BFGS: 397 15:14:38 -591.259884 24.848388 BFGS: 398 15:14:38 -592.058426 24.612345 BFGS: 399 15:14:38 -592.827258 24.111549 BFGS: 400 15:14:39 -593.663403 23.286333 BFGS: 401 15:14:39 -594.691200 22.077574 BFGS: 402 15:14:39 -596.083992 20.326851 BFGS: 403 15:14:40 -597.851388 18.107096 BFGS: 404 15:14:40 -599.812571 15.630606 BFGS: 405 15:14:40 -601.990409 16.987145 BFGS: 406 15:14:40 -603.420765 18.148126 BFGS: 407 15:14:41 -604.639397 18.694081 BFGS: 408 15:14:41 -605.577727 18.106614 BFGS: 409 15:14:42 -606.667501 17.264904 BFGS: 410 15:14:42 -607.330284 15.166503 BFGS: 411 15:14:43 -607.974542 13.151685 BFGS: 412 15:14:43 -608.418150 12.340792 BFGS: 413 15:14:43 -609.077058 10.288493 BFGS: 414 15:14:44 -609.841787 7.975190 BFGS: 415 15:14:44 -610.397858 6.474357 BFGS: 416 15:14:44 -610.874148 5.542323 BFGS: 417 15:14:44 -611.366760 5.404444 BFGS: 418 15:14:45 -611.943274 5.057289 BFGS: 419 15:14:45 -612.431102 4.441325 BFGS: 420 15:14:46 -612.885740 3.609435 BFGS: 421 15:14:46 -613.279457 2.474285 BFGS: 422 15:14:47 -613.448979 1.933155 BFGS: 423 15:14:47 -613.561648 1.265392 BFGS: 424 15:14:47 -613.651578 1.202001 BFGS: 425 15:14:48 -613.674439 0.586290 BFGS: 426 15:14:49 -613.683738 0.387168 BFGS: 427 15:14:49 -613.687106 0.197509 BFGS: 428 15:14:50 -613.688619 0.173924 BFGS: 429 15:14:50 -613.689109 0.069149 BFGS: 430 15:14:51 -613.689200 0.018288 BFGS: 431 15:14:51 -613.689210 0.005452 BFGS: 432 15:14:52 -613.689211 0.003240 BFGS: 433 15:14:52 -613.689211 0.001452 BFGS: 434 15:14:52 -613.689211 0.000573 BFGS: 435 15:14:53 -613.689211 0.000278 BFGS: 436 15:14:54 -613.689211 0.000149 BFGS: 437 15:14:54 -613.689211 0.000077 BFGS: 438 15:14:55 -613.689211 0.000020 BFGS: 439 15:14:56 -613.689211 0.000004 BFGS: 440 15:14:56 -613.689211 0.000001 BFGS: 441 15:14:56 -613.689211 0.000000 BFGS: 442 15:14:57 -613.689211 0.000000 BFGS: 443 15:14:58 -613.689211 0.000000 BFGS: 444 15:14:59 -613.689211 0.000000 Minimization converged after 444 steps. Maximum force component: 1.9513950955335826e-08 eV/Angstrom Maximum stress component: 1.1968309443048991e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 8.98285546e-01] [5.00000000e-01 3.49990554e-49 8.98285546e-01] [5.00000000e-01 5.00000000e-01 3.98285546e-01] [0.00000000e+00 5.00000000e-01 3.98285546e-01] [2.50000000e-01 5.77722756e-02 8.95368638e-01] [7.50000000e-01 9.42227724e-01 8.95368638e-01] [7.50000000e-01 5.57772276e-01 3.95368638e-01] [2.50000000e-01 4.42227724e-01 3.95368638e-01] [3.75133461e-01 5.15957816e-01 1.02800059e-01] [6.24866539e-01 4.84042184e-01 1.02800059e-01] [8.75133461e-01 4.84042184e-01 1.02800059e-01] [1.24866539e-01 5.15957816e-01 1.02800059e-01] [8.75133461e-01 1.59578156e-02 6.02800059e-01] [1.24866539e-01 9.84042184e-01 6.02800059e-01] [3.75133461e-01 9.84042184e-01 6.02800059e-01] [6.24866539e-01 1.59578156e-02 6.02800059e-01] [4.66472100e-01 1.93996993e-01 2.53082846e-01] [5.33527900e-01 8.06003007e-01 2.53082846e-01] [9.66472100e-01 8.06003007e-01 2.53082846e-01] [3.35279002e-02 1.93996993e-01 2.53082846e-01] [9.66472100e-01 6.93996993e-01 7.53082846e-01] [3.35279002e-02 3.06003007e-01 7.53082846e-01] [4.66472100e-01 3.06003007e-01 7.53082846e-01] [5.33527900e-01 6.93996993e-01 7.53082846e-01]] cellpar = Cell([[4.956601971082337, 0.0, 0.0], [0.0, 5.160027750963645, -2.4630564060452285e-47], [0.0, -4.143088275028388e-47, 3.8819160075462955]]) forces = [[ 0.00000000e+00 -8.61055780e-56 8.06776490e-09] [ 0.00000000e+00 -8.61055780e-56 8.06776490e-09] [ 0.00000000e+00 -8.61055780e-56 8.06776490e-09] [ 0.00000000e+00 -8.61055780e-56 8.06776490e-09] [-3.91006952e-30 -2.92090418e-09 1.66665063e-09] [ 0.00000000e+00 2.92090418e-09 1.66665063e-09] [ 0.00000000e+00 -2.92090418e-09 1.66665063e-09] [-1.17302086e-29 2.92090418e-09 1.66665063e-09] [ 1.95139510e-08 -1.33450592e-09 -3.24440738e-09] [-1.95139510e-08 1.33450592e-09 -3.24440738e-09] [ 1.95139510e-08 1.33450592e-09 -3.24440738e-09] [-1.95139510e-08 -1.33450592e-09 -3.24440738e-09] [ 1.95139510e-08 -1.33450592e-09 -3.24440738e-09] [-1.95139510e-08 1.33450592e-09 -3.24440738e-09] [ 1.95139510e-08 1.33450592e-09 -3.24440738e-09] [-1.95139510e-08 -1.33450592e-09 -3.24440738e-09] [ 6.96300787e-11 -8.35752785e-09 -1.62280749e-09] [-6.96300787e-11 8.35752785e-09 -1.62280749e-09] [ 6.96300787e-11 8.35752785e-09 -1.62280749e-09] [-6.96300787e-11 -8.35752785e-09 -1.62280749e-09] [ 6.96300787e-11 -8.35752785e-09 -1.62280749e-09] [-6.96300787e-11 8.35752785e-09 -1.62280749e-09] [ 6.96300787e-11 8.35752785e-09 -1.62280749e-09] [-6.96300787e-11 -8.35752785e-09 -1.62280749e-09]] stress = [2.68545398e-10 1.19683094e-09 2.54138788e-10 1.12384261e-56 0.00000000e+00 0.00000000e+00] energy per atom = -25.57038378682893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0