element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 09:32:55 -237.454710 20.4201 BFGS: 1 09:32:55 -263.967907 19.5063 BFGS: 2 09:32:55 -284.906026 16.6239 BFGS: 3 09:32:55 -301.725560 14.0229 BFGS: 4 09:32:55 -317.786485 11.4352 BFGS: 5 09:32:55 -330.234887 11.3084 BFGS: 6 09:32:55 -339.288799 8.8857 BFGS: 7 09:32:55 -345.013452 4.8266 BFGS: 8 09:32:55 -349.848993 4.1168 BFGS: 9 09:32:55 -352.135063 4.2608 BFGS: 10 09:32:55 -353.524538 4.7951 BFGS: 11 09:32:55 -354.602390 5.2563 BFGS: 12 09:32:55 -355.564350 5.6177 BFGS: 13 09:32:55 -356.487674 5.9151 BFGS: 14 09:32:55 -357.403574 6.1717 BFGS: 15 09:32:55 -358.323831 6.4074 BFGS: 16 09:32:55 -359.252223 6.6239 BFGS: 17 09:32:55 -360.189156 6.8298 BFGS: 18 09:32:55 -361.132262 7.0280 BFGS: 19 09:32:55 -362.079320 7.2207 BFGS: 20 09:32:55 -363.028579 7.4050 BFGS: 21 09:32:55 -363.978373 7.5809 BFGS: 22 09:32:55 -364.927142 7.7494 BFGS: 23 09:32:55 -365.873387 7.9021 BFGS: 24 09:32:55 -366.816456 8.0503 BFGS: 25 09:32:55 -367.753109 8.1838 BFGS: 26 09:32:55 -368.677701 8.3014 BFGS: 27 09:32:55 -369.585170 8.4489 BFGS: 28 09:32:55 -370.475775 8.6224 BFGS: 29 09:32:56 -371.350288 8.7901 BFGS: 30 09:32:56 -372.206869 8.9516 BFGS: 31 09:32:56 -373.046603 9.1069 BFGS: 32 09:32:56 -373.872773 9.2557 BFGS: 33 09:32:56 -374.688624 9.4009 BFGS: 34 09:32:56 -375.497334 9.5473 BFGS: 35 09:32:56 -376.301012 9.6844 BFGS: 36 09:32:56 -377.102503 9.8189 BFGS: 37 09:32:56 -377.903743 9.9514 BFGS: 38 09:32:56 -378.705413 10.0819 BFGS: 39 09:32:56 -379.507558 10.2106 BFGS: 40 09:32:56 -380.307058 10.3392 BFGS: 41 09:32:56 -381.093825 10.4605 BFGS: 42 09:32:56 -381.849324 10.5781 BFGS: 43 09:32:56 -382.544515 10.6762 BFGS: 44 09:32:56 -383.272916 10.7585 BFGS: 45 09:32:56 -383.992343 10.8296 BFGS: 46 09:32:56 -384.712627 10.8970 BFGS: 47 09:32:56 -385.436519 10.9624 BFGS: 48 09:32:56 -386.162313 11.0281 BFGS: 49 09:32:56 -386.919514 11.0893 BFGS: 50 09:32:56 -387.734477 11.1538 BFGS: 51 09:32:56 -388.623914 11.2253 BFGS: 52 09:32:56 -389.595844 11.3023 BFGS: 53 09:32:56 -390.650121 11.3861 BFGS: 54 09:32:56 -391.791036 11.4760 BFGS: 55 09:32:56 -393.026734 11.5757 BFGS: 56 09:32:56 -394.368238 11.6791 BFGS: 57 09:32:57 -395.827921 11.7957 BFGS: 58 09:32:57 -397.421094 11.9150 BFGS: 59 09:32:57 -399.164917 12.0433 BFGS: 60 09:32:57 -401.079043 12.1845 BFGS: 61 09:32:57 -403.194379 12.3318 BFGS: 62 09:32:57 -405.542486 12.5333 BFGS: 63 09:32:57 -408.170630 12.7965 BFGS: 64 09:32:57 -411.139711 13.0812 BFGS: 65 09:32:57 -414.523406 13.3817 BFGS: 66 09:32:57 -418.414563 13.7022 BFGS: 67 09:32:57 -422.934524 14.0348 BFGS: 68 09:32:57 -428.232474 14.3724 BFGS: 69 09:32:57 -434.501161 14.6911 BFGS: 70 09:32:57 -441.723140 14.9465 BFGS: 71 09:32:57 -449.782496 15.0392 BFGS: 72 09:32:57 -457.833433 14.8468 BFGS: 73 09:32:57 -464.017715 14.6523 BFGS: 74 09:32:57 -469.133728 14.5924 BFGS: 75 09:32:57 -473.809601 14.5814 BFGS: 76 09:32:57 -477.844258 14.6011 BFGS: 77 09:32:57 -481.237160 14.6240 BFGS: 78 09:32:57 -484.029173 14.6604 BFGS: 79 09:32:57 -486.476040 14.7100 BFGS: 80 09:32:57 -488.778234 14.7609 BFGS: 81 09:32:57 -491.024937 14.8007 BFGS: 82 09:32:57 -493.247295 14.8282 BFGS: 83 09:32:57 -495.451397 14.8427 BFGS: 84 09:32:58 -497.631261 14.8475 BFGS: 85 09:32:58 -499.779535 14.8388 BFGS: 86 09:32:58 -501.894157 14.8175 BFGS: 87 09:32:58 -503.969965 14.7882 BFGS: 88 09:32:58 -506.006241 14.7522 BFGS: 89 09:32:58 -508.008706 14.7111 BFGS: 90 09:32:58 -509.979537 14.6622 BFGS: 91 09:32:58 -511.928785 14.6120 BFGS: 92 09:32:58 -513.855654 14.5540 BFGS: 93 09:32:58 -515.772103 14.4978 BFGS: 94 09:32:58 -517.671385 14.4325 BFGS: 95 09:32:58 -519.568109 14.3748 BFGS: 96 09:32:58 -521.445167 14.3076 BFGS: 97 09:32:58 -523.316173 14.2549 BFGS: 98 09:32:58 -525.154691 14.1906 BFGS: 99 09:32:58 -526.981843 14.1471 BFGS: 100 09:32:58 -528.769176 14.0992 BFGS: 101 09:32:58 -530.530487 14.0648 BFGS: 102 09:32:58 -532.251766 14.0237 BFGS: 103 09:32:58 -533.946286 13.9956 BFGS: 104 09:32:58 -535.608716 13.9637 BFGS: 105 09:32:58 -537.247429 13.9363 BFGS: 106 09:32:58 -538.864136 13.9118 BFGS: 107 09:32:58 -540.464881 13.8877 BFGS: 108 09:32:58 -542.051877 13.8641 BFGS: 109 09:32:59 -543.629724 13.8412 BFGS: 110 09:32:59 -545.202028 13.8185 BFGS: 111 09:32:59 -546.772944 13.8001 BFGS: 112 09:32:59 -548.343425 13.7770 BFGS: 113 09:32:59 -549.920834 13.7562 BFGS: 114 09:32:59 -551.505158 13.7325 BFGS: 115 09:32:59 -553.103758 13.7081 BFGS: 116 09:32:59 -554.725760 13.6829 BFGS: 117 09:32:59 -556.380453 13.6555 BFGS: 118 09:32:59 -558.080600 13.6258 BFGS: 119 09:32:59 -559.842250 13.5927 BFGS: 120 09:32:59 -561.690968 13.5548 BFGS: 121 09:32:59 -563.649974 13.5030 BFGS: 122 09:32:59 -565.729431 13.4345 BFGS: 123 09:32:59 -567.905479 13.3468 BFGS: 124 09:32:59 -570.101345 13.2304 BFGS: 125 09:32:59 -572.220166 13.0964 BFGS: 126 09:32:59 -574.231547 12.9511 BFGS: 127 09:32:59 -576.133204 12.7990 BFGS: 128 09:32:59 -577.938383 12.6417 BFGS: 129 09:32:59 -579.660503 12.9356 BFGS: 130 09:32:59 -581.304508 13.2791 BFGS: 131 09:32:59 -582.886966 13.5719 BFGS: 132 09:32:59 -584.417985 13.8251 BFGS: 133 09:33:00 -585.911546 14.0341 BFGS: 134 09:33:00 -587.378310 14.1993 BFGS: 135 09:33:00 -588.829248 14.3223 BFGS: 136 09:33:00 -590.275521 14.4032 BFGS: 137 09:33:00 -591.727126 14.4419 BFGS: 138 09:33:00 -593.196374 14.4357 BFGS: 139 09:33:00 -594.688793 14.3857 BFGS: 140 09:33:00 -596.216878 14.2866 BFGS: 141 09:33:00 -597.782979 14.1293 BFGS: 142 09:33:00 -599.389413 13.9108 BFGS: 143 09:33:00 -601.029926 13.6321 BFGS: 144 09:33:00 -602.685596 13.3010 BFGS: 145 09:33:00 -604.330812 12.9227 BFGS: 146 09:33:00 -605.897160 12.5538 BFGS: 147 09:33:00 -607.365537 12.2141 BFGS: 148 09:33:00 -608.742157 11.9108 BFGS: 149 09:33:00 -610.038066 11.6411 BFGS: 150 09:33:00 -611.271212 11.3959 BFGS: 151 09:33:00 -612.454888 11.2227 BFGS: 152 09:33:00 -613.598466 11.2051 BFGS: 153 09:33:00 -614.709133 11.1962 BFGS: 154 09:33:00 -615.790491 11.1943 BFGS: 155 09:33:00 -616.847434 11.1985 BFGS: 156 09:33:01 -617.882891 11.2030 BFGS: 157 09:33:01 -618.901483 11.2098 BFGS: 158 09:33:01 -619.906510 11.2177 BFGS: 159 09:33:01 -620.899431 11.2229 BFGS: 160 09:33:01 -621.881191 11.2263 BFGS: 161 09:33:01 -622.853405 11.2298 BFGS: 162 09:33:01 -623.816957 11.2296 BFGS: 163 09:33:01 -624.773709 11.2285 BFGS: 164 09:33:01 -625.724613 11.2259 BFGS: 165 09:33:01 -626.671113 11.2234 BFGS: 166 09:33:01 -627.614516 11.2215 BFGS: 167 09:33:01 -628.556086 11.2206 BFGS: 168 09:33:01 -629.497344 11.2262 BFGS: 169 09:33:01 -630.438754 11.2276 BFGS: 170 09:33:01 -631.380633 11.2297 BFGS: 171 09:33:01 -632.323391 11.2324 BFGS: 172 09:33:01 -633.267154 11.2357 BFGS: 173 09:33:01 -634.211586 11.2365 BFGS: 174 09:33:01 -635.156053 11.2347 BFGS: 175 09:33:01 -636.100212 11.2312 BFGS: 176 09:33:01 -637.043533 11.2242 BFGS: 177 09:33:01 -637.985866 11.2174 BFGS: 178 09:33:02 -638.926651 11.2070 BFGS: 179 09:33:02 -639.865525 11.1907 BFGS: 180 09:33:02 -640.803965 11.1722 BFGS: 181 09:33:02 -641.742352 11.1881 BFGS: 182 09:33:02 -642.680671 11.5248 BFGS: 183 09:33:02 -643.619782 11.8745 BFGS: 184 09:33:02 -644.560168 12.2232 BFGS: 185 09:33:02 -645.502185 12.5864 BFGS: 186 09:33:02 -646.445013 12.9477 BFGS: 187 09:33:02 -647.390040 13.3258 BFGS: 188 09:33:02 -648.336918 13.7023 BFGS: 189 09:33:02 -649.285570 14.0957 BFGS: 190 09:33:02 -650.236001 14.4854 BFGS: 191 09:33:02 -651.189407 14.8931 BFGS: 192 09:33:02 -652.146189 15.2961 BFGS: 193 09:33:02 -653.104147 15.7180 BFGS: 194 09:33:02 -654.062849 16.1346 BFGS: 195 09:33:02 -655.023854 16.5733 BFGS: 196 09:33:02 -655.987268 17.0090 BFGS: 197 09:33:02 -656.952593 17.4591 BFGS: 198 09:33:02 -657.923650 17.9110 BFGS: 199 09:33:02 -658.898184 18.3750 BFGS: 200 09:33:03 -659.876823 18.8404 BFGS: 201 09:33:03 -660.860204 19.3158 BFGS: 202 09:33:03 -661.847623 19.7940 BFGS: 203 09:33:03 -662.838912 20.2837 BFGS: 204 09:33:03 -663.835134 20.7763 BFGS: 205 09:33:03 -664.836721 21.2790 BFGS: 206 09:33:03 -665.843044 21.7842 BFGS: 207 09:33:03 -666.853545 22.3005 BFGS: 208 09:33:03 -667.873106 22.8218 BFGS: 209 09:33:03 -668.900786 23.3515 BFGS: 210 09:33:03 -669.935244 23.8870 BFGS: 211 09:33:03 -670.975806 24.4262 BFGS: 212 09:33:03 -672.022268 24.9731 BFGS: 213 09:33:03 -673.075079 25.5249 BFGS: 214 09:33:03 -674.135276 26.0854 BFGS: 215 09:33:03 -675.203489 26.6482 BFGS: 216 09:33:03 -676.281526 27.2185 BFGS: 217 09:33:03 -677.367417 27.7878 BFGS: 218 09:33:03 -678.458187 28.3593 BFGS: 219 09:33:03 -679.554289 28.9313 BFGS: 220 09:33:04 -680.656702 29.5061 BFGS: 221 09:33:04 -681.765534 30.0846 BFGS: 222 09:33:04 -682.879754 30.6583 BFGS: 223 09:33:04 -683.999378 31.2296 BFGS: 224 09:33:04 -685.123624 31.7943 BFGS: 225 09:33:04 -686.251980 32.3530 BFGS: 226 09:33:04 -687.380495 32.9027 BFGS: 227 09:33:04 -688.511024 33.4498 BFGS: 228 09:33:04 -689.645128 33.9872 BFGS: 229 09:33:04 -690.782369 34.5164 BFGS: 230 09:33:04 -691.919812 35.0279 BFGS: 231 09:33:04 -693.055869 35.5274 BFGS: 232 09:33:04 -694.189519 36.0140 BFGS: 233 09:33:04 -695.325353 36.4992 BFGS: 234 09:33:04 -696.468549 36.9782 BFGS: 235 09:33:04 -697.616110 37.4437 BFGS: 236 09:33:04 -698.765445 37.8844 BFGS: 237 09:33:04 -699.894301 38.3143 BFGS: 238 09:33:04 -700.989204 38.7148 BFGS: 239 09:33:05 -702.061887 39.1222 BFGS: 240 09:33:05 -703.138156 39.5177 BFGS: 241 09:33:05 -704.235755 39.9317 BFGS: 242 09:33:05 -705.332335 40.2887 BFGS: 243 09:33:05 -706.399254 40.6677 BFGS: 244 09:33:05 -707.423392 40.9890 BFGS: 245 09:33:05 -708.445977 41.3805 BFGS: 246 09:33:05 -709.492870 41.7367 BFGS: 247 09:33:05 -710.561074 42.1048 BFGS: 248 09:33:05 -711.600532 42.4217 BFGS: 249 09:33:05 -712.607328 42.7555 BFGS: 250 09:33:05 -713.611125 43.0917 BFGS: 251 09:33:05 -714.638951 43.4411 BFGS: 252 09:33:05 -715.678277 43.7682 BFGS: 253 09:33:05 -716.713410 44.0816 BFGS: 254 09:33:05 -717.727823 44.3810 BFGS: 255 09:33:05 -718.722734 44.6757 BFGS: 256 09:33:05 -719.733236 44.9841 BFGS: 257 09:33:05 -720.791123 45.3547 BFGS: 258 09:33:06 -721.871883 45.9218 BFGS: 259 09:33:06 -722.912910 46.3553 BFGS: 260 09:33:06 -723.896981 46.6668 BFGS: 261 09:33:06 -724.900207 47.0646 BFGS: 262 09:33:06 -725.976976 47.6668 BFGS: 263 09:33:06 -727.121534 48.4130 BFGS: 264 09:33:06 -728.256159 49.0897 BFGS: 265 09:33:06 -729.355703 50.1672 BFGS: 266 09:33:06 -730.495954 50.8541 BFGS: 267 09:33:06 -731.657616 51.7257 BFGS: 268 09:33:06 -732.834810 52.5441 BFGS: 269 09:33:06 -734.005377 53.3474 BFGS: 270 09:33:06 -735.168708 54.1499 BFGS: 271 09:33:06 -736.304737 54.8809 BFGS: 272 09:33:06 -737.418047 55.5613 BFGS: 273 09:33:06 -738.532661 56.2670 BFGS: 274 09:33:06 -739.576676 56.7512 BFGS: 275 09:33:06 -740.685803 57.4891 BFGS: 276 09:33:07 -741.694943 57.8789 BFGS: 277 09:33:07 -742.745932 58.4359 BFGS: 278 09:33:07 -743.751003 58.8341 BFGS: 279 09:33:07 -744.761157 59.2558 BFGS: 280 09:33:07 -745.760518 59.6382 BFGS: 281 09:33:07 -746.760859 60.0228 BFGS: 282 09:33:07 -747.769086 60.4232 BFGS: 283 09:33:07 -748.698970 60.5527 BFGS: 284 09:33:07 -749.519710 60.3949 BFGS: 285 09:33:07 -750.610420 60.8791 BFGS: 286 09:33:07 -751.653539 62.3636 BFGS: 287 09:33:07 -752.731665 62.6509 BFGS: 288 09:33:07 -753.957881 63.1496 BFGS: 289 09:33:07 -754.983158 64.5174 BFGS: 290 09:33:07 -756.202631 65.5747 BFGS: 291 09:33:07 -757.475481 66.5046 BFGS: 292 09:33:08 -758.668015 67.5728 BFGS: 293 09:33:08 -759.691376 68.9011 BFGS: 294 09:33:08 -760.680864 70.2064 BFGS: 295 09:33:08 -761.646181 71.5249 BFGS: 296 09:33:08 -762.595210 72.8211 BFGS: 297 09:33:08 -763.540544 74.0928 BFGS: 298 09:33:08 -764.489515 75.3340 BFGS: 299 09:33:08 -765.446590 76.5524 BFGS: 300 09:33:08 -766.411479 77.7445 BFGS: 301 09:33:08 -767.387371 78.9179 BFGS: 302 09:33:08 -768.376103 80.0701 BFGS: 303 09:33:08 -769.378403 81.2090 BFGS: 304 09:33:08 -770.394362 82.3302 BFGS: 305 09:33:08 -771.421326 83.4447 BFGS: 306 09:33:08 -772.465513 84.5461 BFGS: 307 09:33:08 -773.526121 85.6413 BFGS: 308 09:33:08 -774.602353 86.7403 BFGS: 309 09:33:09 -775.691898 87.8419 BFGS: 310 09:33:09 -776.798527 88.9468 BFGS: 311 09:33:09 -777.922436 90.0583 BFGS: 312 09:33:09 -779.063180 91.1819 BFGS: 313 09:33:09 -780.217458 92.3154 BFGS: 314 09:33:09 -781.391592 93.4644 BFGS: 315 09:33:09 -782.585515 94.6260 BFGS: 316 09:33:09 -783.797921 95.8091 BFGS: 317 09:33:09 -785.028010 97.0122 BFGS: 318 09:33:09 -786.277391 98.2359 BFGS: 319 09:33:09 -787.544057 99.4756 BFGS: 320 09:33:09 -788.827063 100.7417 BFGS: 321 09:33:09 -790.127939 102.0174 BFGS: 322 09:33:09 -791.439816 103.3242 BFGS: 323 09:33:09 -792.758537 104.6279 BFGS: 324 09:33:10 -794.082870 105.9461 BFGS: 325 09:33:10 -795.415806 107.2657 BFGS: 326 09:33:10 -796.756883 108.6063 BFGS: 327 09:33:10 -798.109110 109.9408 BFGS: 328 09:33:10 -799.470959 111.3127 BFGS: 329 09:33:10 -800.843760 112.6701 BFGS: 330 09:33:10 -802.230882 114.0795 BFGS: 331 09:33:10 -803.634851 115.4608 BFGS: 332 09:33:10 -805.055005 116.9081 BFGS: 333 09:33:10 -806.495371 118.3226 BFGS: 334 09:33:10 -807.955967 119.8020 BFGS: 335 09:33:10 -809.427444 121.2493 BFGS: 336 09:33:10 -810.910843 122.7412 BFGS: 337 09:33:10 -812.405099 124.2086 BFGS: 338 09:33:10 -813.915867 125.7056 BFGS: 339 09:33:11 -815.442716 127.1789 BFGS: 340 09:33:11 -816.990235 128.6762 BFGS: 341 09:33:11 -818.558743 130.1477 BFGS: 342 09:33:11 -820.153797 131.6374 BFGS: 343 09:33:11 -821.770288 133.0869 BFGS: 344 09:33:11 -823.417391 134.5423 BFGS: 345 09:33:11 -825.032679 135.8789 BFGS: 346 09:33:11 -826.624570 137.1631 BFGS: 347 09:33:11 -828.191618 138.2869 BFGS: 348 09:33:11 -829.761299 139.3663 BFGS: 349 09:33:11 -831.348076 140.2365 BFGS: 350 09:33:11 -832.983975 141.0447 BFGS: 351 09:33:11 -834.695362 141.5273 BFGS: 352 09:33:11 -836.521262 141.9741 BFGS: 353 09:33:12 -838.495266 141.9289 BFGS: 354 09:33:12 -840.642869 141.9505 BFGS: 355 09:33:12 -843.002124 141.3636 BFGS: 356 09:33:12 -845.570652 140.8941 BFGS: 357 09:33:12 -848.398890 139.9020 BFGS: 358 09:33:12 -851.461169 138.8995 BFGS: 359 09:33:12 -854.805474 137.5845 BFGS: 360 09:33:12 -858.387506 136.1432 BFGS: 361 09:33:12 -862.098999 134.6114 BFGS: 362 09:33:12 -865.816452 133.0283 BFGS: 363 09:33:12 -869.504740 131.4975 BFGS: 364 09:33:12 -873.228588 129.9264 BFGS: 365 09:33:12 -876.955772 128.4138 BFGS: 366 09:33:12 -880.722423 126.8814 BFGS: 367 09:33:13 -884.505577 125.4032 BFGS: 368 09:33:13 -888.323446 123.9106 BFGS: 369 09:33:13 -892.161985 122.4664 BFGS: 370 09:33:13 -896.028777 121.0113 BFGS: 371 09:33:13 -899.920372 119.6034 BFGS: 372 09:33:13 -903.831604 118.1784 BFGS: 373 09:33:13 -907.762281 116.8070 BFGS: 374 09:33:13 -911.705807 115.4089 BFGS: 375 09:33:13 -915.664739 114.0707 BFGS: 376 09:33:13 -919.625595 112.6924 BFGS: 377 09:33:13 -923.599777 111.3834 BFGS: 378 09:33:13 -927.565206 110.0214 BFGS: 379 09:33:13 -931.534519 108.7368 BFGS: 380 09:33:13 -935.492232 107.4005 BFGS: 381 09:33:14 -939.446167 106.1313 BFGS: 382 09:33:14 -943.381382 104.8168 BFGS: 383 09:33:14 -947.302837 103.5613 BFGS: 384 09:33:14 -951.200515 102.2728 BFGS: 385 09:33:14 -955.074615 101.0288 BFGS: 386 09:33:14 -958.920667 99.7693 BFGS: 387 09:33:14 -962.733664 98.5416 BFGS: 388 09:33:14 -966.512923 97.3027 BFGS: 389 09:33:14 -970.253770 96.0936 BFGS: 390 09:33:14 -973.954095 94.8843 BFGS: 391 09:33:14 -977.589666 93.6982 BFGS: 392 09:33:14 -981.142018 92.5282 BFGS: 393 09:33:14 -984.609826 91.3813 BFGS: 394 09:33:14 -988.004509 90.2522 BFGS: 395 09:33:15 -991.325105 89.1390 BFGS: 396 09:33:15 -994.576696 88.0406 BFGS: 397 09:33:15 -997.763577 86.9577 BFGS: 398 09:33:15 -1000.890189 85.8834 BFGS: 399 09:33:15 -1003.958888 84.8194 BFGS: 400 09:33:15 -1006.972787 83.7620 BFGS: 401 09:33:15 -1009.932941 82.7130 BFGS: 402 09:33:15 -1012.842511 81.6699 BFGS: 403 09:33:15 -1015.701780 80.6321 BFGS: 404 09:33:15 -1018.512913 79.5967 BFGS: 405 09:33:15 -1021.279834 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14.2844 BFGS: 706 09:33:39 -1367.537722 13.9925 BFGS: 707 09:33:39 -1367.812770 13.6909 BFGS: 708 09:33:39 -1368.078156 13.3577 BFGS: 709 09:33:39 -1368.342276 12.9982 BFGS: 710 09:33:39 -1368.601722 12.6174 BFGS: 711 09:33:39 -1368.864400 12.1983 BFGS: 712 09:33:40 -1369.124711 11.9232 BFGS: 713 09:33:40 -1369.387330 11.9713 BFGS: 714 09:33:40 -1369.638742 11.9225 BFGS: 715 09:33:40 -1369.876247 11.8352 BFGS: 716 09:33:40 -1370.106033 11.6633 BFGS: 717 09:33:40 -1370.325177 11.4727 BFGS: 718 09:33:40 -1370.537874 11.2141 BFGS: 719 09:33:40 -1370.741466 10.9452 BFGS: 720 09:33:40 -1370.938786 10.6291 BFGS: 721 09:33:40 -1371.127716 10.3020 BFGS: 722 09:33:41 -1371.309925 9.9376 BFGS: 723 09:33:41 -1371.484049 9.5752 BFGS: 724 09:33:41 -1371.651159 9.1900 BFGS: 725 09:33:41 -1371.810558 8.7995 BFGS: 726 09:33:41 -1371.962649 8.3933 BFGS: 727 09:33:41 -1372.107251 7.9894 BFGS: 728 09:33:41 -1372.244927 7.5831 BFGS: 729 09:33:41 -1372.375609 7.4188 BFGS: 730 09:33:41 -1372.499681 7.2813 BFGS: 731 09:33:41 -1372.617362 7.1387 BFGS: 732 09:33:42 -1372.729246 6.9933 BFGS: 733 09:33:42 -1372.835639 6.8445 BFGS: 734 09:33:42 -1372.937166 6.6912 BFGS: 735 09:33:42 -1373.034283 6.5395 BFGS: 736 09:33:42 -1373.127497 6.3852 BFGS: 737 09:33:42 -1373.217360 6.2285 BFGS: 738 09:33:42 -1373.304517 6.0700 BFGS: 739 09:33:42 -1373.389519 5.9119 BFGS: 740 09:33:42 -1373.472983 5.7534 BFGS: 741 09:33:42 -1373.555624 5.5954 BFGS: 742 09:33:42 -1373.638026 5.4383 BFGS: 743 09:33:43 -1373.720723 5.2817 BFGS: 744 09:33:43 -1373.804364 5.1263 BFGS: 745 09:33:43 -1373.889315 4.9734 BFGS: 746 09:33:43 -1373.976122 4.8213 BFGS: 747 09:33:43 -1374.065007 4.6706 BFGS: 748 09:33:43 -1374.156336 4.5227 BFGS: 749 09:33:43 -1374.250254 4.3771 BFGS: 750 09:33:43 -1374.346942 4.2332 BFGS: 751 09:33:43 -1374.446400 4.0931 BFGS: 752 09:33:43 -1374.548615 3.9561 BFGS: 753 09:33:44 -1374.653388 3.8213 BFGS: 754 09:33:44 -1374.760382 3.6887 BFGS: 755 09:33:44 -1374.869362 3.5568 BFGS: 756 09:33:44 -1374.979311 3.4265 BFGS: 757 09:33:44 -1375.089882 3.2951 BFGS: 758 09:33:44 -1375.200116 3.1612 BFGS: 759 09:33:44 -1375.308340 3.0239 BFGS: 760 09:33:44 -1375.412978 2.8762 BFGS: 761 09:33:44 -1375.512476 2.7166 BFGS: 762 09:33:44 -1375.603590 2.6227 BFGS: 763 09:33:44 -1375.679070 2.7174 BFGS: 764 09:33:45 -1375.733818 2.7444 BFGS: 765 09:33:45 -1375.775260 2.8432 BFGS: 766 09:33:45 -1375.843057 2.7477 BFGS: 767 09:33:45 -1375.888961 2.7747 BFGS: 768 09:33:45 -1375.927608 2.4355 BFGS: 769 09:33:45 -1375.956334 2.4535 BFGS: 770 09:33:45 -1376.004942 1.9474 BFGS: 771 09:33:45 -1376.046057 1.9334 BFGS: 772 09:33:45 -1376.079980 1.7842 BFGS: 773 09:33:45 -1376.108177 1.7672 BFGS: 774 09:33:46 -1376.128293 1.6942 BFGS: 775 09:33:46 -1376.135282 1.7237 BFGS: 776 09:33:46 -1376.150664 1.7565 BFGS: 777 09:33:46 -1376.159587 1.7842 BFGS: 778 09:33:46 -1376.166904 1.7450 BFGS: 779 09:33:46 -1376.172971 1.6686 BFGS: 780 09:33:46 -1376.182072 1.5597 BFGS: 781 09:33:46 -1376.193957 1.6983 BFGS: 782 09:33:46 -1376.204820 1.7777 BFGS: 783 09:33:46 -1376.212993 1.7677 BFGS: 784 09:33:46 -1376.220375 1.7147 BFGS: 785 09:33:47 -1376.228794 1.6371 BFGS: 786 09:33:47 -1376.237309 1.5989 BFGS: 787 09:33:47 -1376.245491 1.6506 BFGS: 788 09:33:47 -1376.254511 1.6126 BFGS: 789 09:33:47 -1376.267449 1.5616 BFGS: 790 09:33:47 -1376.285468 1.4719 BFGS: 791 09:33:47 -1376.308732 1.3915 BFGS: 792 09:33:47 -1376.336405 1.2799 BFGS: 793 09:33:47 -1376.366696 1.1533 BFGS: 794 09:33:47 -1376.398995 1.2210 BFGS: 795 09:33:48 -1376.431299 1.3112 BFGS: 796 09:33:48 -1376.463418 1.3559 BFGS: 797 09:33:48 -1376.493635 1.3493 BFGS: 798 09:33:48 -1376.520275 1.2904 BFGS: 799 09:33:48 -1376.541362 1.1755 BFGS: 800 09:33:48 -1376.554022 0.9961 BFGS: 801 09:33:48 -1376.556430 0.9716 BFGS: 802 09:33:48 -1376.558770 0.8875 BFGS: 803 09:33:48 -1376.560418 0.8578 BFGS: 804 09:33:48 -1376.562162 0.8301 BFGS: 805 09:33:49 -1376.565527 0.8011 BFGS: 806 09:33:49 -1376.573007 0.8311 BFGS: 807 09:33:49 -1376.588288 0.8984 BFGS: 808 09:33:49 -1376.606072 0.9547 BFGS: 809 09:33:49 -1376.621740 0.9726 BFGS: 810 09:33:49 -1376.636290 0.9621 BFGS: 811 09:33:49 -1376.649416 0.9288 BFGS: 812 09:33:49 -1376.660601 0.8786 BFGS: 813 09:33:49 -1376.669387 0.8123 BFGS: 814 09:33:49 -1376.675682 0.7848 BFGS: 815 09:33:49 -1376.679073 0.8115 BFGS: 816 09:33:50 -1376.680387 0.8146 BFGS: 817 09:33:50 -1376.682513 0.8049 BFGS: 818 09:33:50 -1376.687004 0.7523 BFGS: 819 09:33:50 -1376.694266 0.6559 BFGS: 820 09:33:50 -1376.705255 0.7290 BFGS: 821 09:33:50 -1376.718721 0.7936 BFGS: 822 09:33:50 -1376.730138 0.5865 BFGS: 823 09:33:50 -1376.739940 0.2956 BFGS: 824 09:33:50 -1376.748405 0.2357 BFGS: 825 09:33:50 -1376.753906 0.2728 BFGS: 826 09:33:51 -1376.757985 0.2560 BFGS: 827 09:33:51 -1376.760692 0.1893 BFGS: 828 09:33:51 -1376.762355 0.0828 BFGS: 829 09:33:51 -1376.763019 0.0771 BFGS: 830 09:33:51 -1376.763182 0.0623 BFGS: 831 09:33:51 -1376.763280 0.0296 BFGS: 832 09:33:51 -1376.763311 0.0060 BFGS: 833 09:33:51 -1376.763314 0.0019 BFGS: 834 09:33:51 -1376.763314 0.0007 BFGS: 835 09:33:51 -1376.763314 0.0002 BFGS: 836 09:33:51 -1376.763314 0.0001 BFGS: 837 09:33:52 -1376.763314 0.0000 BFGS: 838 09:33:52 -1376.763314 0.0000 BFGS: 839 09:33:52 -1376.763314 0.0000 BFGS: 840 09:33:52 -1376.763314 0.0000 BFGS: 841 09:33:52 -1376.763314 0.0000 BFGS: 842 09:33:52 -1376.763314 0.0000 BFGS: 843 09:33:52 -1376.763314 0.0000 BFGS: 844 09:33:52 -1376.763314 0.0000 Minimization converged after 844 steps. Maximum force component: 9.588672234743613e-09 eV/Angstrom Maximum stress component: 5.206486831636781e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.88867890e-32 0.00000000e+00 0.00000000e+00] [7.14601236e-16 6.57321651e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.72059079e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.59873702e-16 4.84044409e-01 2.50000000e-01] [5.00000000e-01 9.84044409e-01 2.50000000e-01] [1.00000000e+00 5.15955591e-01 7.50000000e-01] [5.00000000e-01 1.59555911e-02 7.50000000e-01] [1.69960056e-01 4.80100368e-02 9.19960056e-01] [8.30039944e-01 4.80100368e-02 5.80039944e-01] [6.69960056e-01 5.48010037e-01 9.19960056e-01] [3.30039944e-01 5.48010037e-01 5.80039944e-01] [8.30039944e-01 9.51989963e-01 8.00399438e-02] [1.69960056e-01 9.51989963e-01 4.19960056e-01] [3.30039944e-01 4.51989963e-01 8.00399438e-02] [6.69960056e-01 4.51989963e-01 4.19960056e-01] [1.76229186e-01 7.70031811e-02 4.26229186e-01] [8.23770814e-01 7.70031811e-02 7.37708143e-02] [6.76229186e-01 5.77003181e-01 4.26229186e-01] [3.23770814e-01 5.77003181e-01 7.37708143e-02] [8.23770814e-01 9.22996819e-01 5.73770814e-01] [1.76229186e-01 9.22996819e-01 9.26229186e-01] [3.23770814e-01 4.22996819e-01 5.73770814e-01] [6.76229186e-01 4.22996819e-01 9.26229186e-01] [3.27301619e-01 1.94892550e-01 5.77301619e-01] [6.72698381e-01 1.94892550e-01 9.22698381e-01] [8.27301619e-01 6.94892550e-01 5.77301619e-01] [1.72698381e-01 6.94892550e-01 9.22698381e-01] [6.72698381e-01 8.05107450e-01 4.22698381e-01] [3.27301619e-01 8.05107450e-01 7.73016194e-02] [1.72698381e-01 3.05107450e-01 4.22698381e-01] [8.27301619e-01 3.05107450e-01 7.73016194e-02] [1.00000000e+00 1.85149180e-01 9.84918987e-01] [5.29642996e-12 1.85149180e-01 5.15081013e-01] [5.00000000e-01 6.85149180e-01 9.84918987e-01] [5.00000000e-01 6.85149180e-01 5.15081013e-01] [5.29598587e-12 8.14850820e-01 1.50810129e-02] [1.00000000e+00 8.14850820e-01 4.84918987e-01] [5.00000000e-01 3.14850820e-01 1.50810129e-02] [5.00000000e-01 3.14850820e-01 4.84918987e-01] [5.00000000e-01 1.09632836e-01 4.69791638e-01] [5.00000000e-01 1.09632836e-01 3.02083619e-02] [1.00000000e+00 6.09632836e-01 4.69791638e-01] [1.30895295e-12 6.09632836e-01 3.02083619e-02] [5.00000000e-01 8.90367164e-01 5.30208362e-01] [5.00000000e-01 8.90367164e-01 9.69791638e-01] [1.30584432e-12 3.90367164e-01 5.30208362e-01] [1.00000000e+00 3.90367164e-01 9.69791638e-01]] cellpar = Cell([[5.903778611584534, 4.9363524582439825e-18, 0.2222374533968409], [-3.1383316160894455e-17, 10.13182167089899, -1.2648711544633506e-17], [-3.676745634888586, -6.34353551089029e-18, 2.7525469568893297]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.65726014e-30 3.89409547e-48 1.75314439e-31] [-4.65726014e-30 -3.89409547e-48 -1.75314439e-31] [-5.21462220e-27 1.67157238e-09 -2.01522712e-27] [-5.22867676e-27 1.67157238e-09 -2.03400065e-27] [ 5.25221138e-27 -1.67157238e-09 2.08961998e-27] [ 5.21495330e-27 -1.67157238e-09 2.08821746e-27] [ 3.82678853e-09 -1.40544791e-09 5.80266028e-09] [-3.82678853e-09 -1.40544791e-09 -5.80266028e-09] [ 3.82678853e-09 -1.40544791e-09 5.80266028e-09] [-3.82678853e-09 -1.40544791e-09 -5.80266028e-09] [-3.82678853e-09 1.40544791e-09 -5.80266028e-09] [ 3.82678853e-09 1.40544791e-09 5.80266028e-09] [-3.82678853e-09 1.40544791e-09 -5.80266028e-09] [ 3.82678853e-09 1.40544791e-09 5.80266028e-09] [ 1.84399398e-09 5.64865438e-10 5.55590800e-11] [-1.84399398e-09 5.64865438e-10 -5.55590800e-11] [ 1.84399398e-09 5.64865438e-10 5.55590800e-11] [-1.84399398e-09 5.64865438e-10 -5.55590800e-11] [-1.84399398e-09 -5.64865438e-10 -5.55590800e-11] [ 1.84399398e-09 -5.64865438e-10 5.55590800e-11] [-1.84399398e-09 -5.64865438e-10 -5.55590800e-11] [ 1.84399398e-09 -5.64865438e-10 5.55590800e-11] [-4.74915707e-10 2.04574135e-09 -5.02237915e-09] [ 4.74915707e-10 2.04574135e-09 5.02237915e-09] [-4.74915707e-10 2.04574135e-09 -5.02237915e-09] [ 4.74915707e-10 2.04574135e-09 5.02237915e-09] [ 4.74915707e-10 -2.04574135e-09 5.02237915e-09] [-4.74915707e-10 -2.04574135e-09 -5.02237915e-09] [ 4.74915707e-10 -2.04574135e-09 5.02237915e-09] [-4.74915707e-10 -2.04574135e-09 -5.02237915e-09] [ 8.44744113e-09 5.34947094e-09 9.58867223e-09] [-8.44744113e-09 5.34947094e-09 -9.58867223e-09] [ 8.44744113e-09 5.34947094e-09 9.58867223e-09] [-8.44744113e-09 5.34947094e-09 -9.58867223e-09] [-8.44744113e-09 -5.34947094e-09 -9.58867223e-09] [ 8.44744113e-09 -5.34947094e-09 9.58867223e-09] [-8.44744113e-09 -5.34947094e-09 -9.58867223e-09] [ 8.44744113e-09 -5.34947094e-09 9.58867223e-09] [-4.25525783e-09 1.15954261e-09 -5.88276305e-09] [ 4.25525783e-09 1.15954261e-09 5.88276305e-09] [-4.25525783e-09 1.15954261e-09 -5.88276305e-09] [ 4.25525783e-09 1.15954261e-09 5.88276305e-09] [ 4.25525783e-09 -1.15954261e-09 5.88276305e-09] [-4.25525783e-09 -1.15954261e-09 -5.88276305e-09] [ 4.25525783e-09 -1.15954261e-09 5.88276305e-09] [-4.25525783e-09 -1.15954261e-09 -5.88276305e-09]] stress = [-2.48305820e-10 4.70231771e-11 5.20648683e-10 -3.17192638e-28 2.07457128e-11 -1.12905478e-27] energy per atom = -28.682569043639614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC48_15_ae3f_2f, while relaxed is A2B_oI48_74_ae3i_2h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.