element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_63_def3g_2c2g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x4', 'y5', 'z5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1001', '1.2709342', '0.37459309', '0.38053741', '0.72420645', '0.73276095', '0.32844391', '0.9994081', '0.40656221', '0.93327103', '0.59187686', '0.27839884', '0.22975944', '0.876952', '0.29368312', '0.95204216', '0.7059022', '0.28869502'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.73276095 0. 0. ] [0. 0.32844391 0.9994081 ] [0.40656221 0.93327103 0.25 ] [0.59187686 0.27839884 0.25 ] [0.22975944 0.876952 0.25 ] [0. 0.38053741 0.25 ] [0. 0.72420645 0.25 ] [0.29368312 0.95204216 0.25 ] [0.7059022 0.28869502 0.25 ]] spacegroup = 63 cell = [[14.1001, 0, 0], [0, 17.9203, 0], [0, 0, 5.2818]] ========================================= Step Time Energy fmax BFGS: 0 14:27:58 -276.784756 23.788942 BFGS: 1 14:27:58 -296.053926 22.127775 BFGS: 2 14:27:58 -315.201991 20.220942 BFGS: 3 14:27:58 -335.143441 17.779466 BFGS: 4 14:27:59 -356.136267 15.789983 BFGS: 5 14:27:59 -374.142440 14.532747 BFGS: 6 14:27:59 -390.101013 13.958438 BFGS: 7 14:27:59 -405.663825 13.138045 BFGS: 8 14:27:59 -418.075836 11.666943 BFGS: 9 14:27:59 -428.179964 10.198252 BFGS: 10 14:27:59 -438.799738 8.420399 BFGS: 11 14:27:59 -446.930735 6.767215 BFGS: 12 14:27:59 -453.870673 6.281709 BFGS: 13 14:27:59 -459.636013 5.232228 BFGS: 14 14:27:59 -464.187304 4.404049 BFGS: 15 14:27:59 -467.710021 3.607253 BFGS: 16 14:27:59 -470.380842 3.068919 BFGS: 17 14:27:59 -472.489733 3.927191 BFGS: 18 14:28:00 -473.994609 4.553216 BFGS: 19 14:28:00 -475.317898 5.075228 BFGS: 20 14:28:00 -476.628214 5.560721 BFGS: 21 14:28:00 -478.053532 5.950813 BFGS: 22 14:28:00 -479.942751 6.131459 BFGS: 23 14:28:00 -481.996736 6.215006 BFGS: 24 14:28:00 -484.061290 6.305978 BFGS: 25 14:28:00 -486.038649 6.427655 BFGS: 26 14:28:00 -488.040767 6.733518 BFGS: 27 14:28:00 -490.024220 9.410548 BFGS: 28 14:28:00 -491.934606 12.261435 BFGS: 29 14:28:00 -493.711211 15.296507 BFGS: 30 14:28:00 -495.352151 18.480346 BFGS: 31 14:28:00 -496.917960 21.706300 BFGS: 32 14:28:00 -498.442779 24.775669 BFGS: 33 14:28:00 -499.896042 27.339102 BFGS: 34 14:28:01 -501.219279 29.001521 BFGS: 35 14:28:01 -502.410466 29.738196 BFGS: 36 14:28:01 -503.526971 29.829798 BFGS: 37 14:28:01 -504.612787 29.672330 BFGS: 38 14:28:01 -505.684215 29.336465 BFGS: 39 14:28:01 -506.746084 29.025381 BFGS: 40 14:28:01 -507.801917 28.565553 BFGS: 41 14:28:01 -508.849988 28.326836 BFGS: 42 14:28:01 -509.894403 27.709200 BFGS: 43 14:28:01 -510.930791 27.609777 BFGS: 44 14:28:01 -511.967367 27.068536 BFGS: 45 14:28:01 -512.999995 26.788479 BFGS: 46 14:28:01 -514.032759 26.409775 BFGS: 47 14:28:01 -515.064882 26.093960 BFGS: 48 14:28:01 -516.097895 25.762864 BFGS: 49 14:28:01 -517.132103 25.451642 BFGS: 50 14:28:01 -518.166636 25.143659 BFGS: 51 14:28:01 -519.202466 24.845004 BFGS: 52 14:28:01 -520.239571 24.554278 BFGS: 53 14:28:02 -521.277932 24.269940 BFGS: 54 14:28:02 -522.317452 23.991249 BFGS: 55 14:28:02 -523.357985 23.717288 BFGS: 56 14:28:02 -524.399330 23.447303 BFGS: 57 14:28:02 -525.441237 23.180505 BFGS: 58 14:28:02 -526.483407 22.916161 BFGS: 59 14:28:02 -527.525497 22.653546 BFGS: 60 14:28:02 -528.567115 22.391975 BFGS: 61 14:28:02 -529.607940 22.130787 BFGS: 62 14:28:02 -530.647673 21.869460 BFGS: 63 14:28:02 -531.685503 21.608316 BFGS: 64 14:28:02 -532.720951 21.345460 BFGS: 65 14:28:03 -533.753466 21.080825 BFGS: 66 14:28:03 -534.782300 20.813689 BFGS: 67 14:28:03 -535.807789 20.535769 BFGS: 68 14:28:03 -536.827588 20.261639 BFGS: 69 14:28:03 -537.842073 19.984845 BFGS: 70 14:28:03 -538.851167 19.706899 BFGS: 71 14:28:04 -539.854078 19.428613 BFGS: 72 14:28:04 -540.850462 19.146047 BFGS: 73 14:28:04 -541.840123 18.861000 BFGS: 74 14:28:04 -542.822988 18.571406 BFGS: 75 14:28:04 -543.798424 18.282539 BFGS: 76 14:28:04 -544.768140 17.999817 BFGS: 77 14:28:05 -545.730995 17.711370 BFGS: 78 14:28:05 -546.687976 17.421385 BFGS: 79 14:28:05 -547.639343 17.130466 BFGS: 80 14:28:05 -548.585625 16.841311 BFGS: 81 14:28:05 -549.528622 16.553903 BFGS: 82 14:28:06 -550.468416 16.274730 BFGS: 83 14:28:06 -551.407094 15.993836 BFGS: 84 14:28:06 -552.346226 15.724958 BFGS: 85 14:28:06 -553.286400 15.458166 BFGS: 86 14:28:06 -554.229033 15.199169 BFGS: 87 14:28:07 -555.175923 14.955994 BFGS: 88 14:28:07 -556.128893 14.714085 BFGS: 89 14:28:07 -557.088742 14.480997 BFGS: 90 14:28:07 -558.054148 14.258794 BFGS: 91 14:28:07 -559.015135 14.045663 BFGS: 92 14:28:07 -559.974982 13.838362 BFGS: 93 14:28:07 -560.935761 13.644839 BFGS: 94 14:28:07 -561.900494 13.444297 BFGS: 95 14:28:07 -562.870296 13.256975 BFGS: 96 14:28:07 -563.847053 13.065731 BFGS: 97 14:28:07 -564.830475 12.882647 BFGS: 98 14:28:07 -565.823095 12.701783 BFGS: 99 14:28:07 -566.827289 12.526864 BFGS: 100 14:28:08 -567.851035 12.346337 BFGS: 101 14:28:08 -568.890316 12.181343 BFGS: 102 14:28:08 -569.951950 12.018988 BFGS: 103 14:28:08 -571.040035 11.865161 BFGS: 104 14:28:08 -572.161520 11.716369 BFGS: 105 14:28:08 -573.324566 11.577549 BFGS: 106 14:28:08 -574.535467 11.450181 BFGS: 107 14:28:08 -575.806617 11.332634 BFGS: 108 14:28:08 -577.154318 11.230574 BFGS: 109 14:28:09 -578.597656 11.146514 BFGS: 110 14:28:09 -580.164696 11.084925 BFGS: 111 14:28:09 -581.893566 11.055890 BFGS: 112 14:28:09 -583.842854 11.063647 BFGS: 113 14:28:09 -586.058080 11.113309 BFGS: 114 14:28:09 -588.646755 11.223776 BFGS: 115 14:28:09 -591.757368 11.416483 BFGS: 116 14:28:09 -595.633931 11.750793 BFGS: 117 14:28:09 -600.653080 13.773987 BFGS: 118 14:28:09 -606.675111 16.098554 BFGS: 119 14:28:10 -613.645950 18.504948 BFGS: 120 14:28:10 -621.500674 20.562511 BFGS: 121 14:28:10 -629.784261 21.318207 BFGS: 122 14:28:10 -637.141279 20.195457 BFGS: 123 14:28:10 -642.684533 16.785009 BFGS: 124 14:28:10 -645.171801 16.306749 BFGS: 125 14:28:11 -647.060056 15.634351 BFGS: 126 14:28:11 -648.797917 15.201123 BFGS: 127 14:28:11 -650.476489 14.840949 BFGS: 128 14:28:11 -652.130356 14.557046 BFGS: 129 14:28:11 -653.773325 14.307114 BFGS: 130 14:28:11 -655.398505 14.087581 BFGS: 131 14:28:11 -656.979899 13.885585 BFGS: 132 14:28:11 -658.516082 13.698034 BFGS: 133 14:28:11 -660.004608 13.509284 BFGS: 134 14:28:12 -661.440820 13.323372 BFGS: 135 14:28:12 -662.821303 13.133112 BFGS: 136 14:28:12 -664.143584 12.937876 BFGS: 137 14:28:12 -665.405818 12.735582 BFGS: 138 14:28:12 -666.608448 12.527079 BFGS: 139 14:28:12 -667.752280 12.312843 BFGS: 140 14:28:12 -668.839043 12.094260 BFGS: 141 14:28:12 -669.871111 12.025621 BFGS: 142 14:28:13 -670.851310 11.988869 BFGS: 143 14:28:13 -671.782978 11.954232 BFGS: 144 14:28:13 -672.668376 11.922206 BFGS: 145 14:28:13 -673.513654 11.892866 BFGS: 146 14:28:13 -674.319694 11.866880 BFGS: 147 14:28:13 -675.090696 11.846657 BFGS: 148 14:28:13 -675.831009 11.827563 BFGS: 149 14:28:13 -676.542238 11.810289 BFGS: 150 14:28:14 -677.227424 11.796473 BFGS: 151 14:28:14 -677.888778 11.784819 BFGS: 152 14:28:14 -678.529451 11.776426 BFGS: 153 14:28:14 -679.151666 11.769427 BFGS: 154 14:28:14 -679.757502 11.764922 BFGS: 155 14:28:14 -680.348972 11.761101 BFGS: 156 14:28:14 -680.927485 11.759358 BFGS: 157 14:28:14 -681.494645 11.758066 BFGS: 158 14:28:14 -682.051758 11.757445 BFGS: 159 14:28:14 -682.600011 11.756662 BFGS: 160 14:28:15 -683.141045 11.755459 BFGS: 161 14:28:15 -683.675208 11.755103 BFGS: 162 14:28:15 -684.203198 11.752648 BFGS: 163 14:28:15 -684.725586 11.747615 BFGS: 164 14:28:15 -685.242966 11.740965 BFGS: 165 14:28:15 -685.755845 11.731303 BFGS: 166 14:28:15 -686.264615 11.719075 BFGS: 167 14:28:15 -686.769634 11.703251 BFGS: 168 14:28:16 -687.271200 11.683938 BFGS: 169 14:28:16 -687.769406 11.660032 BFGS: 170 14:28:16 -688.264538 11.632305 BFGS: 171 14:28:16 -688.756776 11.599581 BFGS: 172 14:28:16 -689.246217 11.562031 BFGS: 173 14:28:16 -689.732954 11.519047 BFGS: 174 14:28:16 -690.217045 11.470674 BFGS: 175 14:28:16 -690.698538 11.416530 BFGS: 176 14:28:16 -691.177482 11.356662 BFGS: 177 14:28:16 -691.654022 11.290506 BFGS: 178 14:28:16 -692.127968 11.219657 BFGS: 179 14:28:16 -692.599402 11.141655 BFGS: 180 14:28:16 -693.068302 11.058905 BFGS: 181 14:28:16 -693.534717 10.969665 BFGS: 182 14:28:16 -693.998659 10.875796 BFGS: 183 14:28:17 -694.460052 10.776093 BFGS: 184 14:28:17 -694.919088 10.672605 BFGS: 185 14:28:17 -695.375751 10.563241 BFGS: 186 14:28:17 -695.830142 10.451273 BFGS: 187 14:28:17 -696.282341 10.334015 BFGS: 188 14:28:17 -696.732431 10.214901 BFGS: 189 14:28:17 -697.180535 10.091439 BFGS: 190 14:28:17 -697.626761 9.968554 BFGS: 191 14:28:17 -698.071124 9.841970 BFGS: 192 14:28:17 -698.513977 9.712659 BFGS: 193 14:28:17 -698.955418 9.582037 BFGS: 194 14:28:17 -699.395801 9.451561 BFGS: 195 14:28:17 -699.835060 9.318983 BFGS: 196 14:28:17 -700.273259 9.186802 BFGS: 197 14:28:18 -700.710861 9.054017 BFGS: 198 14:28:18 -701.147700 8.920359 BFGS: 199 14:28:18 -701.583952 8.789554 BFGS: 200 14:28:18 -702.019912 8.658762 BFGS: 201 14:28:18 -702.455512 8.529039 BFGS: 202 14:28:18 -702.891100 8.400328 BFGS: 203 14:28:18 -703.326821 8.271248 BFGS: 204 14:28:18 -703.762636 8.145515 BFGS: 205 14:28:18 -704.198657 8.019235 BFGS: 206 14:28:18 -704.635169 7.895708 BFGS: 207 14:28:18 -705.072175 7.772157 BFGS: 208 14:28:18 -705.509922 7.652061 BFGS: 209 14:28:18 -705.948345 7.531706 BFGS: 210 14:28:18 -706.387725 7.413995 BFGS: 211 14:28:18 -706.828888 7.296911 BFGS: 212 14:28:19 -707.269569 7.182203 BFGS: 213 14:28:19 -707.711686 7.069496 BFGS: 214 14:28:19 -708.155460 6.956382 BFGS: 215 14:28:19 -708.600259 6.846718 BFGS: 216 14:28:19 -709.046841 6.734972 BFGS: 217 14:28:19 -709.494582 6.627714 BFGS: 218 14:28:19 -709.944145 6.518813 BFGS: 219 14:28:19 -710.395050 6.413931 BFGS: 220 14:28:19 -710.847913 6.307471 BFGS: 221 14:28:19 -711.302262 6.205040 BFGS: 222 14:28:19 -711.758714 6.100993 BFGS: 223 14:28:19 -712.216782 6.001113 BFGS: 224 14:28:20 -712.677096 5.899560 BFGS: 225 14:28:20 -713.139148 5.802388 BFGS: 226 14:28:20 -713.603660 5.703512 BFGS: 227 14:28:20 -714.070138 5.608145 BFGS: 228 14:28:20 -714.539088 5.511800 BFGS: 229 14:28:20 -715.010011 5.421042 BFGS: 230 14:28:20 -715.483439 5.328305 BFGS: 231 14:28:20 -715.958814 5.241594 BFGS: 232 14:28:21 -716.436990 5.152947 BFGS: 233 14:28:21 -716.917237 5.070144 BFGS: 234 14:28:21 -717.400369 4.986399 BFGS: 235 14:28:21 -717.885760 4.908192 BFGS: 236 14:28:21 -718.374170 4.829880 BFGS: 237 14:28:21 -718.864898 4.756762 BFGS: 238 14:28:21 -719.358607 4.685862 BFGS: 239 14:28:22 -719.854972 4.619628 BFGS: 240 14:28:22 -720.354441 4.557272 BFGS: 241 14:28:22 -720.856514 4.499180 BFGS: 242 14:28:22 -721.359460 4.445192 BFGS: 243 14:28:22 -721.858570 4.397030 BFGS: 244 14:28:22 -722.354712 4.353510 BFGS: 245 14:28:22 -722.847382 4.316247 BFGS: 246 14:28:22 -723.337381 4.306684 BFGS: 247 14:28:23 -723.824435 4.356941 BFGS: 248 14:28:23 -724.309392 4.407793 BFGS: 249 14:28:23 -724.791478 4.457873 BFGS: 250 14:28:23 -725.271548 4.508610 BFGS: 251 14:28:23 -725.749255 4.558512 BFGS: 252 14:28:23 -726.225069 4.609157 BFGS: 253 14:28:24 -726.698788 4.659893 BFGS: 254 14:28:24 -727.171074 4.710523 BFGS: 255 14:28:24 -727.641422 4.760339 BFGS: 256 14:28:24 -728.110508 4.810871 BFGS: 257 14:28:24 -728.577885 4.860844 BFGS: 258 14:28:24 -729.044087 4.911371 BFGS: 259 14:28:24 -729.508874 4.961496 BFGS: 260 14:28:25 -729.972717 5.012118 BFGS: 261 14:28:25 -730.435453 5.062501 BFGS: 262 14:28:25 -730.897629 5.114228 BFGS: 263 14:28:25 -731.359204 5.165010 BFGS: 264 14:28:25 -731.820251 5.216085 BFGS: 265 14:28:25 -732.281150 5.267551 BFGS: 266 14:28:25 -732.742193 5.319595 BFGS: 267 14:28:25 -733.203369 5.371695 BFGS: 268 14:28:25 -733.665124 5.425733 BFGS: 269 14:28:26 -734.127649 5.480082 BFGS: 270 14:28:26 -734.591703 5.534064 BFGS: 271 14:28:26 -735.056063 5.587450 BFGS: 272 14:28:26 -735.521086 5.641578 BFGS: 273 14:28:26 -735.986199 5.694539 BFGS: 274 14:28:26 -736.452045 5.749690 BFGS: 275 14:28:26 -736.918453 5.801733 BFGS: 276 14:28:26 -737.385816 5.857204 BFGS: 277 14:28:26 -737.847409 5.953637 BFGS: 278 14:28:26 -738.312372 6.087610 BFGS: 279 14:28:27 -738.781142 6.204467 BFGS: 280 14:28:27 -739.250170 6.324954 BFGS: 281 14:28:27 -739.719272 6.444368 BFGS: 282 14:28:27 -740.189067 6.570352 BFGS: 283 14:28:27 -740.660245 6.684926 BFGS: 284 14:28:27 -741.131264 6.809778 BFGS: 285 14:28:27 -741.601993 6.924993 BFGS: 286 14:28:27 -742.072481 7.046434 BFGS: 287 14:28:27 -742.542686 7.159584 BFGS: 288 14:28:27 -743.012690 7.276472 BFGS: 289 14:28:27 -743.482509 7.386079 BFGS: 290 14:28:27 -743.952254 7.497539 BFGS: 291 14:28:28 -744.421994 7.602440 BFGS: 292 14:28:28 -744.892188 7.707766 BFGS: 293 14:28:28 -745.363929 7.796274 BFGS: 294 14:28:28 -745.836262 7.904287 BFGS: 295 14:28:28 -746.309221 7.989719 BFGS: 296 14:28:28 -746.783121 8.089084 BFGS: 297 14:28:28 -747.258062 8.169576 BFGS: 298 14:28:28 -747.734352 8.260153 BFGS: 299 14:28:28 -748.212142 8.334782 BFGS: 300 14:28:28 -748.691858 8.414286 BFGS: 301 14:28:29 -749.173608 8.485000 BFGS: 302 14:28:29 -749.657843 8.556134 BFGS: 303 14:28:29 -750.145599 8.615563 BFGS: 304 14:28:29 -750.636291 8.680284 BFGS: 305 14:28:29 -751.130092 8.735880 BFGS: 306 14:28:29 -751.627342 8.792259 BFGS: 307 14:28:29 -752.128161 8.835005 BFGS: 308 14:28:29 -752.633067 8.888086 BFGS: 309 14:28:29 -753.141869 8.924980 BFGS: 310 14:28:29 -753.654792 8.969868 BFGS: 311 14:28:29 -754.171842 9.000686 BFGS: 312 14:28:30 -754.693067 9.037761 BFGS: 313 14:28:30 -755.218346 9.062667 BFGS: 314 14:28:30 -755.747543 9.092535 BFGS: 315 14:28:30 -756.280339 9.111933 BFGS: 316 14:28:30 -756.816464 9.135374 BFGS: 317 14:28:30 -757.355429 9.150231 BFGS: 318 14:28:30 -757.897196 9.170590 BFGS: 319 14:28:30 -758.440236 9.179855 BFGS: 320 14:28:30 -758.985569 9.194447 BFGS: 321 14:28:30 -759.529569 9.201910 BFGS: 322 14:28:30 -760.070867 9.213828 BFGS: 323 14:28:30 -760.607917 9.219143 BFGS: 324 14:28:30 -761.139477 9.225980 BFGS: 325 14:28:30 -761.662553 9.230105 BFGS: 326 14:28:30 -762.176633 9.236057 BFGS: 327 14:28:31 -762.682938 9.237313 BFGS: 328 14:28:31 -763.182836 9.240568 BFGS: 329 14:28:31 -763.677965 9.241370 BFGS: 330 14:28:31 -764.169792 9.233086 BFGS: 331 14:28:31 -764.659989 9.231714 BFGS: 332 14:28:31 -765.150010 9.293433 BFGS: 333 14:28:31 -765.641222 9.371318 BFGS: 334 14:28:31 -766.134947 9.444184 BFGS: 335 14:28:31 -766.632174 9.511620 BFGS: 336 14:28:31 -767.133893 9.574533 BFGS: 337 14:28:31 -767.640798 9.632417 BFGS: 338 14:28:31 -768.153519 9.686412 BFGS: 339 14:28:31 -768.672227 9.736701 BFGS: 340 14:28:31 -769.197086 9.782009 BFGS: 341 14:28:31 -769.728221 9.825372 BFGS: 342 14:28:31 -770.265620 9.865633 BFGS: 343 14:28:31 -770.809320 9.903139 BFGS: 344 14:28:31 -771.359253 9.938012 BFGS: 345 14:28:31 -771.915313 9.970534 BFGS: 346 14:28:31 -772.477331 10.057584 BFGS: 347 14:28:31 -773.045111 10.153471 BFGS: 348 14:28:32 -773.618416 10.249409 BFGS: 349 14:28:32 -774.196998 10.347522 BFGS: 350 14:28:32 -774.780584 10.444781 BFGS: 351 14:28:32 -775.368906 10.543249 BFGS: 352 14:28:32 -775.961687 10.640295 BFGS: 353 14:28:32 -776.558736 10.737945 BFGS: 354 14:28:32 -777.159761 10.833756 BFGS: 355 14:28:32 -777.764459 10.929989 BFGS: 356 14:28:32 -778.372774 11.013389 BFGS: 357 14:28:32 -778.984314 11.122437 BFGS: 358 14:28:32 -779.598736 11.206246 BFGS: 359 14:28:32 -780.215932 11.307912 BFGS: 360 14:28:32 -780.836046 11.391338 BFGS: 361 14:28:32 -781.458868 11.492782 BFGS: 362 14:28:32 -782.084316 11.573898 BFGS: 363 14:28:32 -782.712639 11.675971 BFGS: 364 14:28:32 -783.343785 11.755839 BFGS: 365 14:28:32 -783.978202 11.858782 BFGS: 366 14:28:32 -784.615566 11.933318 BFGS: 367 14:28:33 -785.256109 12.039360 BFGS: 368 14:28:33 -785.899609 12.114697 BFGS: 369 14:28:33 -786.546866 12.225467 BFGS: 370 14:28:33 -787.196635 12.304128 BFGS: 371 14:28:33 -787.850442 12.422539 BFGS: 372 14:28:33 -788.507723 12.488480 BFGS: 373 14:28:33 -789.169063 12.617326 BFGS: 374 14:28:33 -789.834567 12.684965 BFGS: 375 14:28:33 -790.504786 12.819689 BFGS: 376 14:28:33 -791.179809 12.888971 BFGS: 377 14:28:33 -791.860287 13.029359 BFGS: 378 14:28:33 -792.546434 13.102376 BFGS: 379 14:28:33 -793.238829 13.247253 BFGS: 380 14:28:33 -793.937652 13.326391 BFGS: 381 14:28:33 -794.643689 13.476901 BFGS: 382 14:28:33 -795.357192 13.563935 BFGS: 383 14:28:33 -796.079005 13.720477 BFGS: 384 14:28:33 -796.809491 13.817042 BFGS: 385 14:28:33 -797.549643 13.980743 BFGS: 386 14:28:34 -798.299738 14.088253 BFGS: 387 14:28:34 -799.060969 14.256538 BFGS: 388 14:28:34 -799.833756 14.377801 BFGS: 389 14:28:34 -800.619383 14.558818 BFGS: 390 14:28:34 -801.418564 14.694293 BFGS: 391 14:28:34 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5.794958 BFGS: 1668 14:34:05 -1889.621491 5.767961 BFGS: 1669 14:34:06 -1889.979577 5.717807 BFGS: 1670 14:34:06 -1890.337185 5.675905 BFGS: 1671 14:34:07 -1890.693634 5.628233 BFGS: 1672 14:34:07 -1891.047700 5.580321 BFGS: 1673 14:34:07 -1891.399576 5.530676 BFGS: 1674 14:34:08 -1891.748638 5.480757 BFGS: 1675 14:34:08 -1892.095243 5.429553 BFGS: 1676 14:34:08 -1892.438862 5.378129 BFGS: 1677 14:34:09 -1892.780270 5.322167 BFGS: 1678 14:34:09 -1893.118528 5.280493 BFGS: 1679 14:34:09 -1893.453366 5.233718 BFGS: 1680 14:34:10 -1893.787335 5.175528 BFGS: 1681 14:34:10 -1894.115311 5.123119 BFGS: 1682 14:34:11 -1894.443004 5.064612 BFGS: 1683 14:34:11 -1894.765865 5.012325 BFGS: 1684 14:34:12 -1895.087315 4.956738 BFGS: 1685 14:34:12 -1895.402161 4.911684 BFGS: 1686 14:34:13 -1895.718511 4.844351 BFGS: 1687 14:34:13 -1896.029368 4.788357 BFGS: 1688 14:34:13 -1896.336277 4.722596 BFGS: 1689 14:34:14 -1896.639655 4.662883 BFGS: 1690 14:34:14 -1896.941790 4.596783 BFGS: 1691 14:34:14 -1897.239191 4.534955 BFGS: 1692 14:34:15 -1897.534536 4.466798 BFGS: 1693 14:34:15 -1897.825219 4.404116 BFGS: 1694 14:34:15 -1898.109251 4.334565 BFGS: 1695 14:34:15 -1898.388956 4.276010 BFGS: 1696 14:34:15 -1898.668295 4.206262 BFGS: 1697 14:34:15 -1898.943882 4.140030 BFGS: 1698 14:34:16 -1899.216676 4.065861 BFGS: 1699 14:34:16 -1899.484911 3.993477 BFGS: 1700 14:34:17 -1899.749699 3.916284 BFGS: 1701 14:34:17 -1900.009663 3.849300 BFGS: 1702 14:34:17 -1900.267214 3.760571 BFGS: 1703 14:34:18 -1900.519783 3.695474 BFGS: 1704 14:34:18 -1900.768523 3.609786 BFGS: 1705 14:34:19 -1901.011687 3.531544 BFGS: 1706 14:34:19 -1901.250670 3.439398 BFGS: 1707 14:34:19 -1901.483610 3.359103 BFGS: 1708 14:34:19 -1901.712331 3.266688 BFGS: 1709 14:34:20 -1901.935054 3.177299 BFGS: 1710 14:34:20 -1902.153045 3.080303 BFGS: 1711 14:34:20 -1902.364443 2.990769 BFGS: 1712 14:34:20 -1902.569798 2.886749 BFGS: 1713 14:34:21 -1902.768633 2.789060 BFGS: 1714 14:34:21 -1902.963014 2.680013 BFGS: 1715 14:34:21 -1903.149089 2.580233 BFGS: 1716 14:34:22 -1903.330937 2.462980 BFGS: 1717 14:34:22 -1903.503357 2.363466 BFGS: 1718 14:34:22 -1903.671224 2.239974 BFGS: 1719 14:34:23 -1903.830094 2.135295 BFGS: 1720 14:34:23 -1903.982571 2.011691 BFGS: 1721 14:34:24 -1904.125783 1.891759 BFGS: 1722 14:34:24 -1904.261795 1.758340 BFGS: 1723 14:34:24 -1904.388009 1.633896 BFGS: 1724 14:34:25 -1904.505877 1.492289 BFGS: 1725 14:34:25 -1904.613919 1.358863 BFGS: 1726 14:34:25 -1904.712478 1.210558 BFGS: 1727 14:34:26 -1904.800413 1.067709 BFGS: 1728 14:34:26 -1904.877975 0.916907 BFGS: 1729 14:34:26 -1904.944095 0.758187 BFGS: 1730 14:34:26 -1904.998396 0.593782 BFGS: 1731 14:34:27 -1905.040142 0.433845 BFGS: 1732 14:34:27 -1905.068986 0.248511 BFGS: 1733 14:34:27 -1905.083637 0.111382 BFGS: 1734 14:34:27 -1905.085615 0.060731 BFGS: 1735 14:34:27 -1905.085818 0.071104 BFGS: 1736 14:34:28 -1905.085996 0.046813 BFGS: 1737 14:34:28 -1905.086087 0.024771 BFGS: 1738 14:34:29 -1905.086095 0.017972 BFGS: 1739 14:34:29 -1905.086110 0.006613 BFGS: 1740 14:34:29 -1905.086116 0.008335 BFGS: 1741 14:34:30 -1905.086118 0.007067 BFGS: 1742 14:34:30 -1905.086120 0.005504 BFGS: 1743 14:34:30 -1905.086120 0.002877 BFGS: 1744 14:34:31 -1905.086121 0.001693 BFGS: 1745 14:34:31 -1905.086121 0.001041 BFGS: 1746 14:34:32 -1905.086121 0.000308 BFGS: 1747 14:34:32 -1905.086121 0.000060 BFGS: 1748 14:34:33 -1905.086121 0.000013 BFGS: 1749 14:34:33 -1905.086121 0.000008 BFGS: 1750 14:34:33 -1905.086121 0.000002 BFGS: 1751 14:34:34 -1905.086121 0.000001 BFGS: 1752 14:34:34 -1905.086121 0.000000 BFGS: 1753 14:34:34 -1905.086121 0.000000 BFGS: 1754 14:34:35 -1905.086121 0.000000 BFGS: 1755 14:34:35 -1905.086121 0.000000 BFGS: 1756 14:34:35 -1905.086121 0.000000 BFGS: 1757 14:34:36 -1905.086121 0.000000 Minimization converged after 1757 steps. Maximum force component: 6.010146995636182e-09 eV/Angstrom Maximum stress component: 2.836927906638714e-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', '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'] basis = [[2.50000000e-01 2.50000000e-01 6.37613519e-32] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 3.00636793e-31] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [8.55172395e-01 1.00000000e+00 5.34780282e-33] [1.44827605e-01 1.00000000e+00 5.00000000e-01] [3.55172395e-01 5.00000000e-01 5.30000985e-33] [6.44827605e-01 5.00000000e-01 5.00000000e-01] [1.44827605e-01 1.00000000e+00 1.38567217e-32] [8.55172395e-01 1.00000000e+00 5.00000000e-01] [6.44827605e-01 5.00000000e-01 1.38398073e-32] [3.55172395e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 4.66101837e-01 9.98046131e-01] [1.97721635e-35 5.33898163e-01 4.98046131e-01] [0.00000000e+00 4.66101837e-01 5.01953869e-01] [0.00000000e+00 5.33898163e-01 1.95386892e-03] [5.00000000e-01 9.66101837e-01 9.98046131e-01] [5.00000000e-01 3.38981628e-02 4.98046131e-01] [5.00000000e-01 9.66101837e-01 5.01953869e-01] [5.00000000e-01 3.38981628e-02 1.95386892e-03] [3.31159698e-01 9.87245873e-01 2.50000000e-01] [6.68840302e-01 1.27541265e-02 7.50000000e-01] [6.68840302e-01 9.87245873e-01 2.50000000e-01] [3.31159698e-01 1.27541265e-02 7.50000000e-01] [8.31159698e-01 4.87245873e-01 2.50000000e-01] [1.68840302e-01 5.12754127e-01 7.50000000e-01] [1.68840302e-01 4.87245873e-01 2.50000000e-01] [8.31159698e-01 5.12754127e-01 7.50000000e-01] [6.01742255e-01 4.40398441e-01 2.50000000e-01] [3.98257745e-01 5.59601559e-01 7.50000000e-01] [3.98257745e-01 4.40398441e-01 2.50000000e-01] [6.01742255e-01 5.59601559e-01 7.50000000e-01] [1.01742255e-01 9.40398441e-01 2.50000000e-01] [8.98257745e-01 5.96015593e-02 7.50000000e-01] [8.98257745e-01 9.40398441e-01 2.50000000e-01] [1.01742255e-01 5.96015593e-02 7.50000000e-01] [3.85378747e-01 7.93346229e-01 2.50000000e-01] [6.14621253e-01 2.06653771e-01 7.50000000e-01] [6.14621253e-01 7.93346229e-01 2.50000000e-01] [3.85378747e-01 2.06653771e-01 7.50000000e-01] [8.85378747e-01 2.93346229e-01 2.50000000e-01] [1.14621253e-01 7.06653771e-01 7.50000000e-01] [1.14621253e-01 2.93346229e-01 2.50000000e-01] [8.85378747e-01 7.06653771e-01 7.50000000e-01] [2.02761440e-35 3.77367464e-01 2.50000000e-01] [0.00000000e+00 6.22632536e-01 7.50000000e-01] [5.00000000e-01 8.77367464e-01 2.50000000e-01] [5.00000000e-01 1.22632536e-01 7.50000000e-01] [1.04761080e-35 7.49100020e-01 2.50000000e-01] [0.00000000e+00 2.50899980e-01 7.50000000e-01] [5.00000000e-01 2.49100020e-01 2.50000000e-01] [5.00000000e-01 7.50899980e-01 7.50000000e-01] [2.75166839e-01 7.49849132e-02 2.50000000e-01] [7.24833161e-01 9.25015087e-01 7.50000000e-01] [7.24833161e-01 7.49849132e-02 2.50000000e-01] [2.75166839e-01 9.25015087e-01 7.50000000e-01] [7.75166839e-01 5.74984913e-01 2.50000000e-01] [2.24833161e-01 4.25015087e-01 7.50000000e-01] [2.24833161e-01 5.74984913e-01 2.50000000e-01] [7.75166839e-01 4.25015087e-01 7.50000000e-01] [6.65886878e-01 3.44194298e-01 2.50000000e-01] [3.34113122e-01 6.55805702e-01 7.50000000e-01] [3.34113122e-01 3.44194298e-01 2.50000000e-01] [6.65886878e-01 6.55805702e-01 7.50000000e-01] [1.65886878e-01 8.44194298e-01 2.50000000e-01] [8.34113122e-01 1.55805702e-01 7.50000000e-01] [8.34113122e-01 8.44194298e-01 2.50000000e-01] [1.65886878e-01 1.55805702e-01 7.50000000e-01]] cellpar = Cell([[6.256773166471503, 2.9907627177038077e-35, 0.0], [8.925727069930887e-35, 18.499448448960734, 0.0], [0.0, 0.0, 2.5375308948151827]]) forces = [[ 2.81646285e-64 5.83739666e-29 1.28112571e-28] [ 8.44938856e-64 1.75121900e-28 1.60140713e-28] [ 7.89715799e-29 1.45934916e-28 0.00000000e+00] [-1.57943160e-28 -7.54974651e-64 -1.60140713e-28] [-3.94857900e-29 -2.91869833e-28 -1.28112571e-28] [ 8.44938856e-64 1.75121900e-28 -1.28112571e-28] [-1.57943160e-28 5.25365699e-28 -4.80422140e-29] [ 2.76400530e-28 5.25365699e-28 -9.60844281e-29] [ 1.18421050e-09 2.91869833e-29 0.00000000e+00] [-1.18421050e-09 -5.66057377e-45 0.00000000e+00] [ 1.18421050e-09 5.83739666e-29 0.00000000e+00] [-1.18421050e-09 -5.66057377e-45 0.00000000e+00] [-1.18421050e-09 -5.66057377e-45 0.00000000e+00] [ 1.18421050e-09 2.91869833e-29 0.00000000e+00] [-1.18421050e-09 -5.66057377e-45 0.00000000e+00] [ 1.18421050e-09 5.83739666e-29 0.00000000e+00] [-9.44001560e-45 -1.95653621e-09 1.27124729e-09] [ 9.44001560e-45 1.95653621e-09 1.27124729e-09] [-9.44001560e-45 -1.95653621e-09 -1.27124729e-09] [ 9.44001560e-45 1.95653621e-09 -1.27124729e-09] [-9.44001560e-45 -1.95653621e-09 1.27124729e-09] [ 9.44001560e-45 1.95653621e-09 1.27124729e-09] [-9.44001560e-45 -1.95653621e-09 -1.27124729e-09] [ 9.44001560e-45 1.95653621e-09 -1.27124729e-09] [-1.09128901e-09 9.47964149e-10 0.00000000e+00] [ 1.09128901e-09 -9.47964149e-10 4.80422140e-29] [ 1.09128901e-09 9.47964149e-10 3.20281427e-29] [-1.09128901e-09 -9.47964149e-10 1.60140713e-29] [-1.09128901e-09 9.47964149e-10 0.00000000e+00] [ 1.09128901e-09 -9.47964149e-10 6.40562854e-29] [ 1.09128901e-09 9.47964149e-10 6.40562854e-29] [-1.09128901e-09 -9.47964149e-10 1.60140713e-29] [ 6.84061071e-10 8.74920446e-10 0.00000000e+00] [-6.84061071e-10 -8.74920446e-10 0.00000000e+00] [-6.84061071e-10 8.74920446e-10 -1.60140713e-29] [ 6.84061071e-10 -8.74920446e-10 1.60140713e-29] [ 6.84061071e-10 8.74920446e-10 -1.60140713e-29] [-6.84061071e-10 -8.74920446e-10 -1.60140713e-29] [-6.84061071e-10 8.74920446e-10 -1.60140713e-29] [ 6.84061071e-10 -8.74920446e-10 2.40211070e-29] [-1.10008780e-09 -1.04113012e-09 -1.60140713e-29] [ 1.10008780e-09 1.04113012e-09 1.60140713e-29] [ 1.10008780e-09 -1.04113012e-09 -1.60140713e-29] [-1.10008780e-09 1.04113012e-09 1.60140713e-29] [-1.10008780e-09 -1.04113012e-09 4.80422140e-29] [ 1.10008780e-09 1.04113012e-09 -4.80422140e-29] [ 1.10008780e-09 -1.04113012e-09 -3.20281427e-29] [-1.10008780e-09 1.04113012e-09 3.20281427e-29] [ 2.89981249e-44 6.01014700e-09 -8.00703567e-30] [-2.89981249e-44 -6.01014700e-09 8.00703567e-30] [ 2.89981249e-44 6.01014700e-09 0.00000000e+00] [-2.89981249e-44 -6.01014700e-09 0.00000000e+00] [ 3.36756047e-45 6.97960074e-10 3.20281427e-29] [ 6.16965468e-29 -6.97960074e-10 -3.20281427e-29] [ 3.36756047e-45 6.97960074e-10 0.00000000e+00] [ 3.94857900e-29 -6.97960074e-10 0.00000000e+00] [ 2.89099655e-09 2.22372938e-09 3.20281427e-29] [-2.89099655e-09 -2.22372938e-09 -3.20281427e-29] [-2.89099655e-09 2.22372938e-09 -3.20281427e-29] [ 2.89099655e-09 -2.22372938e-09 3.20281427e-29] [ 2.89099655e-09 2.22372938e-09 3.20281427e-29] [-2.89099655e-09 -2.22372938e-09 -3.20281427e-29] [-2.89099655e-09 2.22372938e-09 3.20281427e-29] [ 2.89099655e-09 -2.22372938e-09 -3.20281427e-29] [ 5.06152560e-09 8.48539958e-10 8.00703567e-30] [-5.06152560e-09 -8.48539958e-10 -8.00703567e-30] [-5.06152560e-09 8.48539958e-10 8.00703567e-30] [ 5.06152560e-09 -8.48539958e-10 -8.00703567e-30] [ 5.06152560e-09 8.48539958e-10 4.00351784e-30] [-5.06152560e-09 -8.48539958e-10 -4.00351784e-30] [-5.06152560e-09 8.48539958e-10 8.00703567e-30] [ 5.06152560e-09 -8.48539958e-10 -8.00703567e-30]] stress = [-8.41775138e-11 3.81755948e-11 2.83692791e-10 0.00000000e+00 0.00000000e+00 2.01637282e-45] energy per atom = -26.45952945327207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0