element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_230_g_d Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.224', '0.71763534'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.71763534 0.53236466] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[10.224, 0, 0], [0, 10.224, 0], [0, 0, 10.224]] ========================================= Step Time Energy fmax BFGS: 0 15:07:35 -306.803299 21.3563 BFGS: 1 15:07:35 -343.143362 17.6569 BFGS: 2 15:07:35 -380.639606 13.9899 BFGS: 3 15:07:35 -411.597521 11.6753 BFGS: 4 15:07:35 -436.340555 9.2672 BFGS: 5 15:07:35 -455.143614 6.8478 BFGS: 6 15:07:35 -468.349821 4.5387 BFGS: 7 15:07:35 -474.793077 2.9454 BFGS: 8 15:07:35 -478.028373 1.8322 BFGS: 9 15:07:35 -479.691247 1.8661 BFGS: 10 15:07:35 -480.601428 2.3507 BFGS: 11 15:07:35 -481.167828 2.7029 BFGS: 12 15:07:35 -481.586165 2.9575 BFGS: 13 15:07:35 -481.946544 3.1499 BFGS: 14 15:07:35 -482.286506 3.3022 BFGS: 15 15:07:35 -482.621333 3.4280 BFGS: 16 15:07:35 -482.957237 3.5355 BFGS: 17 15:07:36 -483.296684 3.6301 BFGS: 18 15:07:36 -483.640547 3.7150 BFGS: 19 15:07:36 -483.988995 3.7928 BFGS: 20 15:07:36 -484.341893 3.8649 BFGS: 21 15:07:36 -484.698970 3.9327 BFGS: 22 15:07:36 -485.059905 3.9970 BFGS: 23 15:07:36 -485.424360 4.0586 BFGS: 24 15:07:36 -485.791994 4.1179 BFGS: 25 15:07:36 -486.162472 4.1755 BFGS: 26 15:07:36 -486.536017 4.2452 BFGS: 27 15:07:36 -486.915891 4.3135 BFGS: 28 15:07:36 -487.302120 4.3669 BFGS: 29 15:07:36 -487.687761 4.4206 BFGS: 30 15:07:36 -488.073542 4.4743 BFGS: 31 15:07:36 -488.459518 4.5281 BFGS: 32 15:07:36 -488.845739 4.5818 BFGS: 33 15:07:36 -489.232254 4.6355 BFGS: 34 15:07:36 -489.619110 4.6893 BFGS: 35 15:07:36 -490.007188 4.7566 BFGS: 36 15:07:37 -490.396101 4.8103 BFGS: 37 15:07:37 -490.785505 4.8640 BFGS: 38 15:07:37 -491.175451 4.9177 BFGS: 39 15:07:37 -491.565992 4.9714 BFGS: 40 15:07:37 -491.957181 5.0250 BFGS: 41 15:07:37 -492.349073 5.0786 BFGS: 42 15:07:37 -492.741724 5.1321 BFGS: 43 15:07:37 -493.135192 5.1856 BFGS: 44 15:07:37 -493.529535 5.2391 BFGS: 45 15:07:37 -493.926186 5.3034 BFGS: 46 15:07:37 -494.324704 5.3568 BFGS: 47 15:07:37 -494.724294 5.4103 BFGS: 48 15:07:37 -495.125021 5.4636 BFGS: 49 15:07:37 -495.527132 5.5386 BFGS: 50 15:07:37 -495.934084 5.5920 BFGS: 51 15:07:37 -496.342393 5.6453 BFGS: 52 15:07:37 -496.752128 5.6986 BFGS: 53 15:07:37 -497.163360 5.7518 BFGS: 54 15:07:37 -497.576159 5.8050 BFGS: 55 15:07:38 -497.990599 5.8581 BFGS: 56 15:07:38 -498.406754 5.9112 BFGS: 57 15:07:38 -498.824699 5.9642 BFGS: 58 15:07:38 -499.244511 6.0172 BFGS: 59 15:07:38 -499.666268 6.0702 BFGS: 60 15:07:38 -500.090049 6.1231 BFGS: 61 15:07:38 -500.515935 6.1760 BFGS: 62 15:07:38 -500.944007 6.2288 BFGS: 63 15:07:38 -501.374605 6.2955 BFGS: 64 15:07:38 -501.807853 6.3482 BFGS: 65 15:07:38 -502.243548 6.4009 BFGS: 66 15:07:38 -502.681778 6.4535 BFGS: 67 15:07:38 -503.122629 6.5061 BFGS: 68 15:07:38 -503.566193 6.5586 BFGS: 69 15:07:38 -504.012559 6.6111 BFGS: 70 15:07:38 -504.461819 6.6636 BFGS: 71 15:07:38 -504.914066 6.7160 BFGS: 72 15:07:38 -505.369395 6.7684 BFGS: 73 15:07:39 -505.827902 6.8208 BFGS: 74 15:07:39 -506.289682 6.8731 BFGS: 75 15:07:39 -506.754835 6.9254 BFGS: 76 15:07:39 -507.223459 6.9777 BFGS: 77 15:07:39 -507.695655 7.0299 BFGS: 78 15:07:39 -508.171525 7.0821 BFGS: 79 15:07:39 -508.651171 7.1343 BFGS: 80 15:07:39 -509.134697 7.1864 BFGS: 81 15:07:39 -509.622208 7.2385 BFGS: 82 15:07:39 -510.113812 7.2906 BFGS: 83 15:07:39 -510.609615 7.3427 BFGS: 84 15:07:39 -511.109726 7.3948 BFGS: 85 15:07:39 -511.614256 7.4469 BFGS: 86 15:07:39 -512.123316 7.4989 BFGS: 87 15:07:39 -512.637017 7.5509 BFGS: 88 15:07:39 -513.156981 7.6253 BFGS: 89 15:07:39 -513.682216 7.6774 BFGS: 90 15:07:40 -514.212449 7.7294 BFGS: 91 15:07:40 -514.747795 7.7815 BFGS: 92 15:07:40 -515.288375 7.8335 BFGS: 93 15:07:40 -515.834306 7.8856 BFGS: 94 15:07:40 -516.385711 7.9377 BFGS: 95 15:07:40 -516.942709 7.9898 BFGS: 96 15:07:40 -517.505425 8.0420 BFGS: 97 15:07:40 -518.073984 8.0941 BFGS: 98 15:07:40 -518.648510 8.1463 BFGS: 99 15:07:40 -519.229130 8.1985 BFGS: 100 15:07:40 -519.815973 8.2508 BFGS: 101 15:07:40 -520.409168 8.3030 BFGS: 102 15:07:40 -521.008847 8.3554 BFGS: 103 15:07:40 -521.615140 8.4077 BFGS: 104 15:07:40 -522.228182 8.4602 BFGS: 105 15:07:40 -522.848108 8.5127 BFGS: 106 15:07:40 -523.475054 8.5652 BFGS: 107 15:07:40 -524.109157 8.6178 BFGS: 108 15:07:41 -524.750558 8.6705 BFGS: 109 15:07:41 -525.399396 8.7232 BFGS: 110 15:07:41 -526.055814 8.7761 BFGS: 111 15:07:41 -526.719957 8.8290 BFGS: 112 15:07:41 -527.391968 8.8820 BFGS: 113 15:07:41 -528.071996 8.9351 BFGS: 114 15:07:41 -528.760188 8.9883 BFGS: 115 15:07:41 -529.456696 9.0416 BFGS: 116 15:07:41 -530.161672 9.0950 BFGS: 117 15:07:41 -530.875269 9.1485 BFGS: 118 15:07:41 -531.597643 9.2021 BFGS: 119 15:07:41 -532.328953 9.2559 BFGS: 120 15:07:41 -533.069357 9.3098 BFGS: 121 15:07:41 -533.819016 9.3638 BFGS: 122 15:07:41 -534.578096 9.4180 BFGS: 123 15:07:41 -535.346761 9.4723 BFGS: 124 15:07:41 -536.125179 9.5268 BFGS: 125 15:07:42 -536.913521 9.5815 BFGS: 126 15:07:42 -537.711958 9.6363 BFGS: 127 15:07:42 -538.521112 9.7027 BFGS: 128 15:07:42 -539.341061 9.7725 BFGS: 129 15:07:42 -540.173666 9.8279 BFGS: 130 15:07:42 -541.017087 9.8835 BFGS: 131 15:07:42 -541.871511 9.9394 BFGS: 132 15:07:42 -542.738055 10.0045 BFGS: 133 15:07:42 -543.616503 10.0607 BFGS: 134 15:07:42 -544.506529 10.1172 BFGS: 135 15:07:42 -545.408328 10.1740 BFGS: 136 15:07:42 -546.322098 10.2309 BFGS: 137 15:07:42 -547.248041 10.2882 BFGS: 138 15:07:42 -548.186402 10.3530 BFGS: 139 15:07:42 -549.138178 10.4107 BFGS: 140 15:07:42 -550.102751 10.4687 BFGS: 141 15:07:42 -551.080338 10.5270 BFGS: 142 15:07:43 -552.071156 10.5856 BFGS: 143 15:07:43 -553.075429 10.6445 BFGS: 144 15:07:43 -554.093382 10.7036 BFGS: 145 15:07:43 -555.127104 10.7705 BFGS: 146 15:07:43 -556.175260 10.8304 BFGS: 147 15:07:43 -557.237814 10.8906 BFGS: 148 15:07:43 -558.315009 10.9511 BFGS: 149 15:07:43 -559.407090 11.0120 BFGS: 150 15:07:43 -560.514312 11.0732 BFGS: 151 15:07:43 -561.636929 11.1348 BFGS: 152 15:07:43 -562.775203 11.1967 BFGS: 153 15:07:43 -563.929400 11.2590 BFGS: 154 15:07:43 -565.099792 11.3218 BFGS: 155 15:07:43 -566.286655 11.3849 BFGS: 156 15:07:43 -567.490272 11.4484 BFGS: 157 15:07:43 -568.711486 11.5241 BFGS: 158 15:07:43 -569.952184 11.5886 BFGS: 159 15:07:44 -571.210553 11.6627 BFGS: 160 15:07:44 -572.488297 11.7281 BFGS: 161 15:07:44 -573.784318 11.7940 BFGS: 162 15:07:44 -575.098935 11.8603 BFGS: 163 15:07:44 -576.432475 11.9271 BFGS: 164 15:07:44 -577.785271 11.9944 BFGS: 165 15:07:44 -579.157663 12.0623 BFGS: 166 15:07:44 -580.549998 12.1306 BFGS: 167 15:07:44 -581.962632 12.1994 BFGS: 168 15:07:44 -583.395929 12.2688 BFGS: 169 15:07:44 -584.850260 12.3388 BFGS: 170 15:07:44 -586.326005 12.4092 BFGS: 171 15:07:44 -587.823553 12.4803 BFGS: 172 15:07:44 -589.343302 12.5520 BFGS: 173 15:07:44 -590.885658 12.6242 BFGS: 174 15:07:44 -592.452724 12.7090 BFGS: 175 15:07:45 -594.043964 12.7825 BFGS: 176 15:07:45 -595.659107 12.8567 BFGS: 177 15:07:45 -597.298601 12.9315 BFGS: 178 15:07:45 -598.962902 13.0070 BFGS: 179 15:07:45 -600.652481 13.0832 BFGS: 180 15:07:45 -602.367818 13.1600 BFGS: 181 15:07:45 -604.109405 13.2375 BFGS: 182 15:07:45 -605.877746 13.3157 BFGS: 183 15:07:45 -607.673359 13.3946 BFGS: 184 15:07:45 -609.496773 13.4743 BFGS: 185 15:07:45 -611.348530 13.5547 BFGS: 186 15:07:45 -613.229188 13.6358 BFGS: 187 15:07:45 -615.139315 13.7177 BFGS: 188 15:07:45 -617.079495 13.8004 BFGS: 189 15:07:45 -619.050329 13.8839 BFGS: 190 15:07:45 -621.052428 13.9682 BFGS: 191 15:07:46 -623.086422 14.0532 BFGS: 192 15:07:46 -625.152954 14.1391 BFGS: 193 15:07:46 -627.252685 14.2258 BFGS: 194 15:07:46 -629.386289 14.3133 BFGS: 195 15:07:46 -631.554459 14.4017 BFGS: 196 15:07:46 -633.757904 14.4910 BFGS: 197 15:07:46 -635.997348 14.5811 BFGS: 198 15:07:46 -638.273533 14.6720 BFGS: 199 15:07:46 -640.587217 14.7638 BFGS: 200 15:07:46 -642.939176 14.8565 BFGS: 201 15:07:46 -645.330201 14.9501 BFGS: 202 15:07:46 -647.761100 15.0446 BFGS: 203 15:07:46 -650.232697 15.1399 BFGS: 204 15:07:46 -652.745833 15.2361 BFGS: 205 15:07:46 -655.301363 15.3332 BFGS: 206 15:07:47 -657.900155 15.4312 BFGS: 207 15:07:47 -660.543093 15.5300 BFGS: 208 15:07:47 -663.231072 15.6297 BFGS: 209 15:07:47 -665.964996 15.7302 BFGS: 210 15:07:47 -668.746558 15.8412 BFGS: 211 15:07:47 -671.576578 15.9434 BFGS: 212 15:07:47 -674.455315 16.0464 BFGS: 213 15:07:47 -677.383695 16.1501 BFGS: 214 15:07:47 -680.362646 16.2545 BFGS: 215 15:07:47 -683.393085 16.3596 BFGS: 216 15:07:47 -686.475924 16.4653 BFGS: 217 15:07:47 -689.612055 16.5716 BFGS: 218 15:07:47 -692.802349 16.6785 BFGS: 219 15:07:47 -696.047649 16.7857 BFGS: 220 15:07:47 -699.348759 16.8934 BFGS: 221 15:07:47 -702.706436 17.0013 BFGS: 222 15:07:48 -706.121382 17.1094 BFGS: 223 15:07:48 -709.594226 17.2176 BFGS: 224 15:07:48 -713.125517 17.3258 BFGS: 225 15:07:48 -716.715702 17.4337 BFGS: 226 15:07:48 -720.366754 17.5538 BFGS: 227 15:07:48 -724.078661 17.6610 BFGS: 228 15:07:48 -727.850068 17.7675 BFGS: 229 15:07:48 -731.680828 17.8730 BFGS: 230 15:07:48 -735.570585 17.9775 BFGS: 231 15:07:48 -739.518738 18.0804 BFGS: 232 15:07:48 -743.524413 18.1817 BFGS: 233 15:07:48 -747.587686 18.3006 BFGS: 234 15:07:48 -751.707504 18.3975 BFGS: 235 15:07:48 -755.880194 18.4917 BFGS: 236 15:07:48 -760.103374 18.5826 BFGS: 237 15:07:49 -764.374166 18.6699 BFGS: 238 15:07:49 -768.689146 18.7529 BFGS: 239 15:07:49 -773.046081 18.8438 BFGS: 240 15:07:49 -777.440066 18.9169 BFGS: 241 15:07:49 -781.864150 18.9839 BFGS: 242 15:07:49 -786.312151 19.0442 BFGS: 243 15:07:49 -790.777057 19.0971 BFGS: 244 15:07:49 -795.251123 19.1457 BFGS: 245 15:07:49 -799.727138 19.1812 BFGS: 246 15:07:49 -804.193933 19.2066 BFGS: 247 15:07:49 -808.641471 19.2210 BFGS: 248 15:07:49 -813.058724 19.2234 BFGS: 249 15:07:49 -817.434361 19.2288 BFGS: 250 15:07:49 -821.757027 19.2166 BFGS: 251 15:07:50 -826.011176 19.1763 BFGS: 252 15:07:50 -830.180473 19.1193 BFGS: 253 15:07:50 -834.248621 19.0444 BFGS: 254 15:07:50 -838.198346 18.9502 BFGS: 255 15:07:50 -842.011509 18.8355 BFGS: 256 15:07:50 -845.669280 18.6989 BFGS: 257 15:07:50 -849.152391 18.5394 BFGS: 258 15:07:50 -852.441501 18.3557 BFGS: 259 15:07:50 -855.517698 18.1471 BFGS: 260 15:07:50 -858.363180 17.9128 BFGS: 261 15:07:50 -860.963538 17.6691 BFGS: 262 15:07:50 -863.306054 17.3836 BFGS: 263 15:07:50 -865.382156 17.0738 BFGS: 264 15:07:50 -867.191584 16.7418 BFGS: 265 15:07:50 -868.744249 16.3912 BFGS: 266 15:07:51 -870.063891 16.0273 BFGS: 267 15:07:51 -871.191925 15.6579 BFGS: 268 15:07:51 -872.189390 15.2929 BFGS: 269 15:07:51 -873.132322 14.9435 BFGS: 270 15:07:51 -874.096707 15.1205 BFGS: 271 15:07:51 -875.140025 16.5022 BFGS: 272 15:07:51 -876.293489 17.7503 BFGS: 273 15:07:51 -877.566776 18.8730 BFGS: 274 15:07:51 -878.956719 19.8843 BFGS: 275 15:07:51 -880.454173 20.7990 BFGS: 276 15:07:51 -882.048050 21.6312 BFGS: 277 15:07:51 -883.727321 22.3930 BFGS: 278 15:07:51 -885.481861 23.0947 BFGS: 279 15:07:51 -887.302729 23.7447 BFGS: 280 15:07:51 -889.182166 24.3502 BFGS: 281 15:07:52 -891.113498 24.9170 BFGS: 282 15:07:52 -893.090996 25.4500 BFGS: 283 15:07:52 -895.109743 25.9533 BFGS: 284 15:07:52 -897.165508 26.4303 BFGS: 285 15:07:52 -899.255703 26.8868 BFGS: 286 15:07:52 -901.374787 27.3209 BFGS: 287 15:07:52 -903.520800 27.7366 BFGS: 288 15:07:52 -905.691442 28.1355 BFGS: 289 15:07:52 -907.884693 28.5190 BFGS: 290 15:07:52 -910.098770 28.8885 BFGS: 291 15:07:52 -912.332091 29.2450 BFGS: 292 15:07:52 -914.583255 29.5896 BFGS: 293 15:07:52 -916.851012 29.9230 BFGS: 294 15:07:52 -919.134243 30.2459 BFGS: 295 15:07:53 -921.431945 30.5591 BFGS: 296 15:07:53 -923.743214 30.8629 BFGS: 297 15:07:53 -926.067235 31.1580 BFGS: 298 15:07:53 -928.403264 31.4447 BFGS: 299 15:07:53 -930.750624 31.7233 BFGS: 300 15:07:53 -933.108696 31.9943 BFGS: 301 15:07:53 -935.476906 32.2578 BFGS: 302 15:07:53 -937.854725 32.5141 BFGS: 303 15:07:53 -940.242784 32.7642 BFGS: 304 15:07:53 -942.638831 33.0072 BFGS: 305 15:07:53 -945.042990 33.2435 BFGS: 306 15:07:53 -947.454853 33.4734 BFGS: 307 15:07:53 -949.874031 33.6969 BFGS: 308 15:07:54 -952.300148 33.9142 BFGS: 309 15:07:54 -954.732842 34.1252 BFGS: 310 15:07:54 -957.171761 34.3300 BFGS: 311 15:07:54 -959.616563 34.5288 BFGS: 312 15:07:54 -962.066910 34.7214 BFGS: 313 15:07:54 -964.522472 34.9081 BFGS: 314 15:07:54 -966.984393 35.0887 BFGS: 315 15:07:54 -969.450714 35.2644 BFGS: 316 15:07:54 -971.922270 35.4328 BFGS: 317 15:07:54 -974.397438 35.5973 BFGS: 318 15:07:54 -976.876150 35.7558 BFGS: 319 15:07:54 -979.358085 35.9082 BFGS: 320 15:07:54 -981.842921 36.0547 BFGS: 321 15:07:54 -984.330332 36.1951 BFGS: 322 15:07:55 -986.819990 36.3294 BFGS: 323 15:07:55 -989.311564 36.4576 BFGS: 324 15:07:55 -991.804719 36.5795 BFGS: 325 15:07:55 -994.299113 36.6953 BFGS: 326 15:07:55 -996.794403 36.8047 BFGS: 327 15:07:55 -999.290239 36.9077 BFGS: 328 15:07:55 -1001.786266 37.0044 BFGS: 329 15:07:55 -1004.282122 37.0945 BFGS: 330 15:07:55 -1006.777440 37.1781 BFGS: 331 15:07:55 -1009.276472 37.2491 BFGS: 332 15:07:55 -1011.772430 37.3215 BFGS: 333 15:07:55 -1014.266483 37.3875 BFGS: 334 15:07:55 -1016.758552 37.4466 BFGS: 335 15:07:56 -1019.248235 37.4986 BFGS: 336 15:07:56 -1021.735120 37.5434 BFGS: 337 15:07:56 -1024.218790 37.5809 BFGS: 338 15:07:56 -1026.698816 37.6111 BFGS: 339 15:07:56 -1029.174763 37.6337 BFGS: 340 15:07:56 -1031.646184 37.6487 BFGS: 341 15:07:56 -1034.112625 37.6558 BFGS: 342 15:07:56 -1036.573621 37.6551 BFGS: 343 15:07:56 -1039.029958 37.6462 BFGS: 344 15:07:56 -1041.479329 37.6300 BFGS: 345 15:07:56 -1043.921830 37.6054 BFGS: 346 15:07:56 -1046.356954 37.5722 BFGS: 347 15:07:56 -1048.784181 37.5303 BFGS: 348 15:07:57 -1051.202982 37.4795 BFGS: 349 15:07:57 -1053.612813 37.4195 BFGS: 350 15:07:57 -1056.013118 37.3503 BFGS: 351 15:07:57 -1058.403329 37.2715 BFGS: 352 15:07:57 -1060.782863 37.1830 BFGS: 353 15:07:57 -1063.151124 37.0846 BFGS: 354 15:07:57 -1065.507501 36.9759 BFGS: 355 15:07:57 -1067.851367 36.8569 BFGS: 356 15:07:57 -1070.182082 36.7271 BFGS: 357 15:07:57 -1072.498988 36.5864 BFGS: 358 15:07:57 -1074.801409 36.4344 BFGS: 359 15:07:57 -1077.088655 36.2709 BFGS: 360 15:07:57 -1079.360016 36.0956 BFGS: 361 15:07:57 -1081.614762 35.9081 BFGS: 362 15:07:58 -1083.852146 35.7081 BFGS: 363 15:07:58 -1086.071400 35.4952 BFGS: 364 15:07:58 -1088.271735 35.2692 BFGS: 365 15:07:58 -1090.452337 35.0294 BFGS: 366 15:07:58 -1092.612375 34.7757 BFGS: 367 15:07:58 -1094.750989 34.5075 BFGS: 368 15:07:58 -1096.867295 34.2243 BFGS: 369 15:07:58 -1098.960386 33.9258 BFGS: 370 15:07:58 -1101.029322 33.6113 BFGS: 371 15:07:58 -1103.073140 33.2803 BFGS: 372 15:07:58 -1105.090843 32.9323 BFGS: 373 15:07:58 -1107.081403 32.5666 BFGS: 374 15:07:58 -1109.046806 32.1753 BFGS: 375 15:07:59 -1110.980298 31.7747 BFGS: 376 15:07:59 -1112.883438 31.3543 BFGS: 377 15:07:59 -1114.755053 30.9134 BFGS: 378 15:07:59 -1116.593932 30.4510 BFGS: 379 15:07:59 -1118.398819 29.9661 BFGS: 380 15:07:59 -1120.168410 29.4578 BFGS: 381 15:07:59 -1121.902722 28.9250 BFGS: 382 15:07:59 -1123.597883 28.3675 BFGS: 383 15:07:59 -1125.253564 27.7829 BFGS: 384 15:07:59 -1126.868944 27.1628 BFGS: 385 15:07:59 -1128.441016 26.5212 BFGS: 386 15:07:59 -1129.968897 25.8475 BFGS: 387 15:07:59 -1131.450863 25.1395 BFGS: 388 15:08:00 -1132.885115 24.3948 BFGS: 389 15:08:00 -1134.269767 23.6106 BFGS: 390 15:08:00 -1135.602850 22.7835 BFGS: 391 15:08:00 -1136.882302 21.9098 BFGS: 392 15:08:00 -1138.105968 20.9846 BFGS: 393 15:08:00 -1139.271606 20.0021 BFGS: 394 15:08:00 -1140.376896 18.9550 BFGS: 395 15:08:00 -1141.419470 17.8338 BFGS: 396 15:08:00 -1142.396986 16.6255 BFGS: 397 15:08:00 -1143.307867 15.3095 BFGS: 398 15:08:00 -1144.148584 13.8667 BFGS: 399 15:08:00 -1144.920004 12.2463 BFGS: 400 15:08:01 -1145.627247 10.3532 BFGS: 401 15:08:01 -1146.278958 8.0033 BFGS: 402 15:08:01 -1146.903221 4.7423 BFGS: 403 15:08:01 -1147.398402 4.0020 BFGS: 404 15:08:01 -1148.114287 3.3171 BFGS: 405 15:08:01 -1148.592123 2.7076 BFGS: 406 15:08:01 -1148.958689 2.1374 BFGS: 407 15:08:01 -1149.238218 1.5917 BFGS: 408 15:08:01 -1149.439801 1.0787 BFGS: 409 15:08:01 -1149.564320 0.5666 BFGS: 410 15:08:01 -1149.613410 0.0793 BFGS: 411 15:08:01 -1149.614441 0.0364 BFGS: 412 15:08:01 -1149.614474 0.0163 BFGS: 413 15:08:02 -1149.614483 0.0004 BFGS: 414 15:08:02 -1149.614483 0.0000 BFGS: 415 15:08:02 -1149.614483 0.0000 BFGS: 416 15:08:02 -1149.614483 0.0000 Minimization converged after 416 steps. Maximum force component: 6.1292509815639396e-09 eV/Angstrom Maximum stress component: 1.387708585262342e-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 = [[1.25000000e-01 8.04986310e-01 4.45013690e-01] [3.75000000e-01 1.95013690e-01 9.45013690e-01] [8.75000000e-01 3.04986310e-01 5.49863100e-02] [6.25000000e-01 6.95013690e-01 5.54986310e-01] [4.45013690e-01 1.25000000e-01 8.04986310e-01] [9.45013690e-01 3.75000000e-01 1.95013690e-01] [5.49863100e-02 8.75000000e-01 3.04986310e-01] [5.54986310e-01 6.25000000e-01 6.95013690e-01] [8.04986310e-01 4.45013690e-01 1.25000000e-01] [1.95013690e-01 9.45013690e-01 3.75000000e-01] [3.04986310e-01 5.49863100e-02 8.75000000e-01] [6.95013690e-01 5.54986310e-01 6.25000000e-01] [5.54986310e-01 3.75000000e-01 8.04986310e-01] [9.45013690e-01 6.25000000e-01 3.04986310e-01] [5.49863100e-02 1.25000000e-01 1.95013690e-01] [4.45013690e-01 8.75000000e-01 6.95013690e-01] [8.75000000e-01 6.95013690e-01 4.45013690e-01] [1.25000000e-01 1.95013690e-01 5.49863100e-02] [6.25000000e-01 3.04986310e-01 9.45013690e-01] [3.75000000e-01 8.04986310e-01 5.54986310e-01] [1.95013690e-01 5.49863100e-02 1.25000000e-01] [6.95013690e-01 4.45013690e-01 8.75000000e-01] [8.04986310e-01 5.54986310e-01 3.75000000e-01] [3.04986310e-01 9.45013690e-01 6.25000000e-01] [8.75000000e-01 1.95013690e-01 5.54986310e-01] [6.25000000e-01 8.04986310e-01 5.49863100e-02] [1.25000000e-01 6.95013690e-01 9.45013690e-01] [3.75000000e-01 3.04986310e-01 4.45013690e-01] [5.54986310e-01 8.75000000e-01 1.95013690e-01] [5.49863100e-02 6.25000000e-01 8.04986310e-01] [9.45013690e-01 1.25000000e-01 6.95013690e-01] [4.45013690e-01 3.75000000e-01 3.04986310e-01] [1.95013690e-01 5.54986310e-01 8.75000000e-01] [8.04986310e-01 5.49863100e-02 6.25000000e-01] [6.95013690e-01 9.45013690e-01 1.25000000e-01] [3.04986310e-01 4.45013690e-01 3.75000000e-01] [3.75000000e-01 6.95013690e-01 5.49863100e-02] [1.25000000e-01 3.04986310e-01 5.54986310e-01] [6.25000000e-01 1.95013690e-01 4.45013690e-01] [8.75000000e-01 8.04986310e-01 9.45013690e-01] [5.49863100e-02 3.75000000e-01 6.95013690e-01] [5.54986310e-01 1.25000000e-01 3.04986310e-01] [4.45013690e-01 6.25000000e-01 1.95013690e-01] [9.45013690e-01 8.75000000e-01 8.04986310e-01] [6.95013690e-01 5.49863100e-02 3.75000000e-01] [3.04986310e-01 5.54986310e-01 1.25000000e-01] [1.95013690e-01 4.45013690e-01 6.25000000e-01] [8.04986310e-01 9.45013690e-01 8.75000000e-01] [3.75000000e-01 1.00000000e+00 2.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 8.68719112e-17] [7.50000000e-01 1.25000000e-01 8.68719112e-17] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 1.73743822e-16] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.73743822e-16] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [1.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[7.462744765455349, -3.299253850861629e-32, -7.498522144059753e-33], [-1.9340436995055718e-32, 7.462744765455349, -6.545044192277838e-18], [7.205560206625151e-33, -6.545044192277878e-18, 7.462744765455349]]) forces = [[ 3.92471173e-30 -6.12925098e-09 6.12925098e-09] [-8.09471794e-30 6.12925098e-09 6.12925098e-09] [ 3.92471173e-30 -6.12925098e-09 -6.12925098e-09] [ 3.92471173e-30 6.12925098e-09 -6.12925098e-09] [ 6.12925098e-09 5.35345486e-27 -6.12925098e-09] [ 6.12925098e-09 -5.40104199e-27 6.12925098e-09] [-6.12925098e-09 5.42655262e-27 -6.12925098e-09] [-6.12925098e-09 -5.35394545e-27 6.12925098e-09] [-6.12925098e-09 6.12925098e-09 -5.39515492e-27] [ 6.12925098e-09 6.12925098e-09 -5.43832675e-27] [-6.12925098e-09 -6.12925098e-09 5.42232129e-27] [ 6.12925098e-09 -6.12925098e-09 5.38043725e-27] [-6.12925098e-09 5.34020896e-27 -6.12925098e-09] [ 6.12925098e-09 5.35198309e-27 -6.12925098e-09] [-6.12925098e-09 -5.36375723e-27 6.12925098e-09] [ 6.12925098e-09 -5.36768194e-27 6.12925098e-09] [ 2.15859145e-29 6.12925098e-09 6.12925098e-09] [ 5.88706759e-30 6.12925098e-09 -6.12925098e-09] [ 2.18025786e-41 -6.12925098e-09 6.12925098e-09] [ 4.31718290e-29 -6.12925098e-09 -6.12925098e-09] [ 6.12925098e-09 -6.12925098e-09 5.37945607e-27] [ 6.12925098e-09 6.12925098e-09 -5.36375723e-27] [-6.12925098e-09 -6.12925098e-09 5.40300434e-27] [-6.12925098e-09 6.12925098e-09 -5.38828668e-27] [-2.15859145e-29 6.12925098e-09 -6.12925098e-09] [ 7.84942345e-30 -6.12925098e-09 -6.12925098e-09] [-2.15859145e-29 6.12925098e-09 6.12925098e-09] [ 8.83060139e-30 -6.12925098e-09 6.12925098e-09] [-6.12925098e-09 -5.43047733e-27 6.12925098e-09] [-6.12925098e-09 5.38239961e-27 -6.12925098e-09] [ 6.12925098e-09 -5.38043725e-27 6.12925098e-09] [ 6.12925098e-09 5.40104199e-27 -6.12925098e-09] [ 6.12925098e-09 -6.12925098e-09 5.37553136e-27] [-6.12925098e-09 -6.12925098e-09 5.38730550e-27] [ 6.12925098e-09 6.12925098e-09 -5.37160665e-27] [-6.12925098e-09 6.12925098e-09 -5.46187502e-27] [ 1.56988469e-29 6.12925098e-09 -6.12925098e-09] [-1.96235586e-29 -6.12925098e-09 -6.12925098e-09] [-8.16370701e-31 6.12925098e-09 6.12925098e-09] [-1.17741352e-29 -6.12925098e-09 6.12925098e-09] [-6.12925098e-09 -5.34315249e-27 6.12925098e-09] [-6.12925098e-09 5.33039718e-27 -6.12925098e-09] [ 6.12925098e-09 -5.36375723e-27 6.12925098e-09] [ 6.12925098e-09 5.31911363e-27 -6.12925098e-09] [ 6.12925098e-09 -6.12925098e-09 5.34805838e-27] [-6.12925098e-09 -6.12925098e-09 5.33015188e-27] [ 6.12925098e-09 6.12925098e-09 -5.39417374e-27] [-6.12925098e-09 6.12925098e-09 -5.35787016e-27] [ 3.13976938e-29 -9.81177932e-30 -3.92471173e-30] [ 3.92471173e-29 -5.88706759e-30 1.31232548e-29] [ 3.92471173e-29 -1.52082579e-29 -2.94353380e-30] [-8.63436580e-29 -9.81177932e-30 -1.96235586e-30] [-3.43412276e-30 -3.82659393e-29 -9.81177932e-30] [ 1.17741352e-29 7.84942345e-30 -7.84942345e-30] [-3.92471173e-30 -3.13976938e-29 -1.37364910e-29] [-1.47176690e-30 -3.92471173e-29 -7.35883449e-30] [-9.32119035e-30 1.96235586e-30 -3.92471173e-29] [-6.13236207e-30 2.20765035e-29 3.13976938e-29] [-1.76612028e-29 1.03023683e-29 -4.31718290e-29] [-9.81177932e-30 -1.71706138e-30 -4.70965407e-29] [-6.37765656e-30 -3.92471173e-29 5.88706759e-30] [-7.84942345e-30 1.56988469e-29 -5.88706759e-30] [-7.84942345e-30 -4.31718290e-29 1.76612028e-29] [-5.88706759e-30 6.27953876e-29 -1.96235586e-30] [-6.86824552e-29 -9.81177932e-31 -6.86824552e-30] [-5.49459642e-29 3.92471173e-30 -8.83060139e-30] [-1.17741352e-29 -6.37765656e-30 -9.19854311e-30] [ 3.13976938e-29 1.37364910e-29 -5.88706759e-30] [ 4.17000621e-30 -1.05476628e-29 -3.53224055e-29] [ 8.86518585e-62 -1.37364910e-29 5.49459642e-29] [ 1.22647241e-29 1.96235586e-30 -2.94353380e-29] [-5.88706759e-30 -6.86824552e-30 -4.70965407e-29]] stress = [-1.38770859e-10 -1.38770859e-10 -1.38770859e-10 -1.82335287e-28 -8.26266320e-33 -8.33189620e-51] energy per atom = -15.966867822493848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0