element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 19:13:02 -225.485625 79.9587 BFGS: 1 19:13:02 -279.614145 38.0028 BFGS: 2 19:13:02 -296.581675 31.0722 BFGS: 3 19:13:02 -312.284853 23.3784 BFGS: 4 19:13:02 -322.153887 19.2318 BFGS: 5 19:13:02 -330.390839 18.8262 BFGS: 6 19:13:02 -338.102031 18.8247 BFGS: 7 19:13:02 -347.536433 17.4663 BFGS: 8 19:13:02 -354.628473 16.5562 BFGS: 9 19:13:02 -360.516836 14.0412 BFGS: 10 19:13:02 -365.199073 3.8836 BFGS: 11 19:13:02 -365.724465 11.1359 BFGS: 12 19:13:02 -366.937300 3.9679 BFGS: 13 19:13:02 -367.540403 3.8451 BFGS: 14 19:13:02 -368.122329 3.7156 BFGS: 15 19:13:02 -368.693716 3.5825 BFGS: 16 19:13:03 -369.252774 3.4461 BFGS: 17 19:13:03 -369.796798 3.3072 BFGS: 18 19:13:03 -370.324543 3.1674 BFGS: 19 19:13:03 -370.837201 3.0289 BFGS: 20 19:13:03 -371.337927 2.8939 BFGS: 21 19:13:03 -371.830402 3.0264 BFGS: 22 19:13:03 -372.317671 3.3245 BFGS: 23 19:13:03 -372.801768 3.6159 BFGS: 24 19:13:03 -373.283812 3.9004 BFGS: 25 19:13:03 -373.764495 4.1722 BFGS: 26 19:13:03 -374.242479 4.4434 BFGS: 27 19:13:03 -374.718818 4.7071 BFGS: 28 19:13:03 -375.192783 4.9636 BFGS: 29 19:13:03 -375.664119 5.2106 BFGS: 30 19:13:03 -376.131676 5.4483 BFGS: 31 19:13:03 -376.596549 5.6777 BFGS: 32 19:13:03 -377.056998 5.8958 BFGS: 33 19:13:03 -377.513385 6.1055 BFGS: 34 19:13:03 -377.967264 6.3590 BFGS: 35 19:13:03 -378.411930 6.7252 BFGS: 36 19:13:03 -378.852756 7.0805 BFGS: 37 19:13:03 -379.289196 7.4290 BFGS: 38 19:13:03 -379.721127 7.7688 BFGS: 39 19:13:03 -380.148041 8.1044 BFGS: 40 19:13:03 -380.571433 8.4410 BFGS: 41 19:13:03 -380.987641 8.7687 BFGS: 42 19:13:03 -381.400228 9.0895 BFGS: 43 19:13:03 -381.809198 9.4039 BFGS: 44 19:13:03 -382.214651 9.7123 BFGS: 45 19:13:03 -382.617065 10.0119 BFGS: 46 19:13:03 -383.015870 10.3117 BFGS: 47 19:13:03 -383.411896 10.6049 BFGS: 48 19:13:03 -383.804678 10.8974 BFGS: 49 19:13:03 -384.195551 11.1842 BFGS: 50 19:13:04 -384.584652 11.4669 BFGS: 51 19:13:04 -384.972269 11.7457 BFGS: 52 19:13:04 -385.358671 12.0208 BFGS: 53 19:13:04 -385.744115 12.2925 BFGS: 54 19:13:04 -386.128844 12.5609 BFGS: 55 19:13:04 -386.513698 12.8257 BFGS: 56 19:13:04 -386.896846 13.0923 BFGS: 57 19:13:04 -387.280131 13.3552 BFGS: 58 19:13:04 -387.663579 13.6165 BFGS: 59 19:13:04 -388.046896 13.8739 BFGS: 60 19:13:04 -388.431171 14.1282 BFGS: 61 19:13:04 -388.815761 14.3812 BFGS: 62 19:13:04 -389.201451 14.6328 BFGS: 63 19:13:04 -389.586676 14.8825 BFGS: 64 19:13:04 -389.972079 15.1280 BFGS: 65 19:13:04 -390.356374 15.3760 BFGS: 66 19:13:04 -390.740833 15.6215 BFGS: 67 19:13:04 -391.125195 15.8652 BFGS: 68 19:13:04 -391.509308 16.1069 BFGS: 69 19:13:04 -391.893080 16.3494 BFGS: 70 19:13:04 -392.276372 16.5877 BFGS: 71 19:13:04 -392.659109 16.8232 BFGS: 72 19:13:04 -393.041062 17.0565 BFGS: 73 19:13:04 -393.422094 17.2873 BFGS: 74 19:13:04 -393.802051 17.5155 BFGS: 75 19:13:04 -394.181047 17.7403 BFGS: 76 19:13:04 -394.558199 17.9643 BFGS: 77 19:13:04 -394.934128 18.1836 BFGS: 78 19:13:04 -395.308499 18.3996 BFGS: 79 19:13:04 -395.681224 18.6117 BFGS: 80 19:13:04 -396.052709 18.8213 BFGS: 81 19:13:04 -396.422364 19.0262 BFGS: 82 19:13:05 -396.790605 19.2249 BFGS: 83 19:13:05 -397.157027 19.4187 BFGS: 84 19:13:05 -397.522180 19.6068 BFGS: 85 19:13:05 -397.884655 19.7930 BFGS: 86 19:13:05 -398.245903 19.9730 BFGS: 87 19:13:05 -398.605219 20.1500 BFGS: 88 19:13:05 -398.963054 20.3204 BFGS: 89 19:13:05 -399.319805 20.4859 BFGS: 90 19:13:05 -399.673430 20.6468 BFGS: 91 19:13:05 -400.026642 20.8020 BFGS: 92 19:13:05 -400.379704 20.9516 BFGS: 93 19:13:05 -400.732198 21.0973 BFGS: 94 19:13:05 -401.085167 21.2354 BFGS: 95 19:13:05 -401.437612 21.3714 BFGS: 96 19:13:05 -401.790754 21.5025 BFGS: 97 19:13:05 -402.144559 21.6297 BFGS: 98 19:13:05 -402.499131 21.7532 BFGS: 99 19:13:05 -402.854513 21.8734 BFGS: 100 19:13:05 -403.210998 21.9933 BFGS: 101 19:13:05 -403.571338 22.1066 BFGS: 102 19:13:05 -403.918594 22.2341 BFGS: 103 19:13:05 -404.361027 22.2726 BFGS: 104 19:13:05 -404.791612 22.3166 BFGS: 105 19:13:05 -405.204044 22.3687 BFGS: 106 19:13:05 -405.624993 22.4163 BFGS: 107 19:13:05 -406.054590 22.4569 BFGS: 108 19:13:05 -406.496248 22.4909 BFGS: 109 19:13:05 -406.944844 22.5224 BFGS: 110 19:13:05 -407.402070 22.5514 BFGS: 111 19:13:05 -407.867821 22.5779 BFGS: 112 19:13:06 -408.341776 22.6025 BFGS: 113 19:13:06 -408.824284 22.6256 BFGS: 114 19:13:06 -409.314662 22.6465 BFGS: 115 19:13:06 -409.810972 22.6671 BFGS: 116 19:13:06 -410.314333 22.6868 BFGS: 117 19:13:06 -410.824509 22.7055 BFGS: 118 19:13:06 -411.341235 22.7233 BFGS: 119 19:13:06 -411.864280 22.7401 BFGS: 120 19:13:06 -412.393434 22.7558 BFGS: 121 19:13:06 -412.928687 22.7724 BFGS: 122 19:13:06 -413.469465 22.7876 BFGS: 123 19:13:06 -414.016648 22.8002 BFGS: 124 19:13:06 -414.569421 22.8121 BFGS: 125 19:13:06 -415.127763 22.8208 BFGS: 126 19:13:06 -415.691166 22.8286 BFGS: 127 19:13:06 -416.259870 22.8345 BFGS: 128 19:13:06 -416.833870 22.8386 BFGS: 129 19:13:06 -417.413184 22.8407 BFGS: 130 19:13:06 -417.997842 22.8408 BFGS: 131 19:13:06 -418.587891 22.8387 BFGS: 132 19:13:06 -419.183394 22.8343 BFGS: 133 19:13:06 -419.784428 22.8276 BFGS: 134 19:13:06 -420.391184 22.8203 BFGS: 135 19:13:06 -421.003653 22.8094 BFGS: 136 19:13:06 -421.622218 22.7987 BFGS: 137 19:13:06 -422.248550 22.7830 BFGS: 138 19:13:06 -422.881350 22.7617 BFGS: 139 19:13:06 -423.520258 22.7376 BFGS: 140 19:13:06 -424.165468 22.7108 BFGS: 141 19:13:07 -424.817158 22.6810 BFGS: 142 19:13:07 -425.475599 22.6482 BFGS: 143 19:13:07 -426.141240 22.6127 BFGS: 144 19:13:07 -426.813999 22.5735 BFGS: 145 19:13:07 -427.493896 22.5310 BFGS: 146 19:13:07 -428.181128 22.4848 BFGS: 147 19:13:07 -428.875914 22.4351 BFGS: 148 19:13:07 -429.578584 22.3802 BFGS: 149 19:13:07 -430.291742 22.3238 BFGS: 150 19:13:07 -431.013211 22.2620 BFGS: 151 19:13:07 -431.743688 22.1955 BFGS: 152 19:13:07 -432.482264 22.1258 BFGS: 153 19:13:07 -433.229817 22.0518 BFGS: 154 19:13:07 -433.987193 21.9720 BFGS: 155 19:13:07 -434.756145 21.8866 BFGS: 156 19:13:07 -435.534818 21.7972 BFGS: 157 19:13:07 -436.323964 21.7031 BFGS: 158 19:13:07 -437.124016 21.6042 BFGS: 159 19:13:07 -437.935676 21.5003 BFGS: 160 19:13:07 -438.758491 21.3891 BFGS: 161 19:13:07 -439.593025 21.2743 BFGS: 162 19:13:07 -440.440680 21.1562 BFGS: 163 19:13:07 -441.303176 21.0286 BFGS: 164 19:13:07 -442.178876 20.8973 BFGS: 165 19:13:07 -443.069253 20.7609 BFGS: 166 19:13:07 -443.974884 20.6193 BFGS: 167 19:13:07 -444.896328 20.4725 BFGS: 168 19:13:07 -445.834223 20.3198 BFGS: 169 19:13:07 -446.790420 20.1599 BFGS: 170 19:13:08 -447.764646 19.9966 BFGS: 171 19:13:08 -448.757386 19.8291 BFGS: 172 19:13:08 -449.769134 19.6542 BFGS: 173 19:13:08 -450.800381 19.4753 BFGS: 174 19:13:08 -451.852367 19.2916 BFGS: 175 19:13:08 -452.925776 19.1048 BFGS: 176 19:13:08 -454.022442 18.9115 BFGS: 177 19:13:08 -455.141589 18.7143 BFGS: 178 19:13:08 -456.284383 18.5128 BFGS: 179 19:13:08 -457.451594 18.3074 BFGS: 180 19:13:08 -458.644094 18.0980 BFGS: 181 19:13:08 -459.862866 17.8859 BFGS: 182 19:13:08 -461.107161 17.6714 BFGS: 183 19:13:08 -462.380815 17.4519 BFGS: 184 19:13:08 -463.683610 17.2296 BFGS: 185 19:13:08 -465.020385 17.0027 BFGS: 186 19:13:08 -466.388763 16.7729 BFGS: 187 19:13:08 -467.790127 16.5404 BFGS: 188 19:13:08 -469.226545 16.3067 BFGS: 189 19:13:08 -470.698116 16.0683 BFGS: 190 19:13:08 -472.211000 15.8271 BFGS: 191 19:13:08 -473.764273 15.5810 BFGS: 192 19:13:08 -475.359288 15.3347 BFGS: 193 19:13:08 -477.002392 15.0865 BFGS: 194 19:13:08 -478.696104 14.8360 BFGS: 195 19:13:08 -480.447252 14.5828 BFGS: 196 19:13:08 -482.258465 14.3303 BFGS: 197 19:13:09 -484.144314 14.0742 BFGS: 198 19:13:09 -486.104638 13.8162 BFGS: 199 19:13:09 -488.148954 13.5560 BFGS: 200 19:13:09 -490.289321 13.2934 BFGS: 201 19:13:09 -492.540837 13.0278 BFGS: 202 19:13:09 -494.917901 12.7580 BFGS: 203 19:13:09 -497.445983 12.6986 BFGS: 204 19:13:09 -500.152372 12.9300 BFGS: 205 19:13:09 -503.070225 13.1669 BFGS: 206 19:13:09 -506.240190 13.4216 BFGS: 207 19:13:09 -509.713594 13.6723 BFGS: 208 19:13:09 -513.547484 13.9303 BFGS: 209 19:13:09 -517.800972 14.1955 BFGS: 210 19:13:09 -522.550477 14.4671 BFGS: 211 19:13:09 -527.863928 14.7563 BFGS: 212 19:13:09 -533.858215 15.0321 BFGS: 213 19:13:09 -540.623481 15.2986 BFGS: 214 19:13:09 -548.243381 16.2494 BFGS: 215 19:13:09 -556.708000 17.0555 BFGS: 216 19:13:09 -565.524496 17.1094 BFGS: 217 19:13:09 -573.934289 15.8734 BFGS: 218 19:13:09 -580.398500 15.5834 BFGS: 219 19:13:09 -585.200199 15.5465 BFGS: 220 19:13:09 -589.138353 15.5984 BFGS: 221 19:13:09 -592.725400 15.6934 BFGS: 222 19:13:09 -596.141465 15.7965 BFGS: 223 19:13:10 -599.514171 15.8849 BFGS: 224 19:13:10 -602.852598 15.9564 BFGS: 225 19:13:10 -606.155077 16.0107 BFGS: 226 19:13:10 -609.425031 16.0477 BFGS: 227 19:13:10 -612.665369 16.0677 BFGS: 228 19:13:10 -615.879926 16.0712 BFGS: 229 19:13:10 -619.073631 16.0577 BFGS: 230 19:13:10 -622.253117 16.0276 BFGS: 231 19:13:10 -625.426972 15.9814 BFGS: 232 19:13:10 -628.610650 15.9195 BFGS: 233 19:13:10 -631.827175 15.8418 BFGS: 234 19:13:10 -635.102470 15.7482 BFGS: 235 19:13:10 -638.441962 15.6412 BFGS: 236 19:13:10 -641.788476 15.5306 BFGS: 237 19:13:10 -645.033705 16.6663 BFGS: 238 19:13:10 -648.033762 18.5449 BFGS: 239 19:13:10 -650.796142 20.0999 BFGS: 240 19:13:10 -653.420145 21.4230 BFGS: 241 19:13:10 -655.984803 22.6122 BFGS: 242 19:13:10 -658.545200 23.7510 BFGS: 243 19:13:10 -661.161465 24.8063 BFGS: 244 19:13:10 -663.875572 25.7434 BFGS: 245 19:13:10 -666.469439 26.4291 BFGS: 246 19:13:10 -668.892262 26.8833 BFGS: 247 19:13:11 -671.356980 27.3160 BFGS: 248 19:13:11 -673.878725 27.7562 BFGS: 249 19:13:11 -676.475037 28.2257 BFGS: 250 19:13:11 -679.157682 28.7456 BFGS: 251 19:13:11 -681.936608 29.3255 BFGS: 252 19:13:11 -684.815911 29.9633 BFGS: 253 19:13:11 -687.793007 30.6620 BFGS: 254 19:13:11 -690.856704 31.4082 BFGS: 255 19:13:11 -693.979887 32.1783 BFGS: 256 19:13:11 -697.102110 32.9232 BFGS: 257 19:13:11 -700.111849 33.5607 BFGS: 258 19:13:11 -702.856626 33.9687 BFGS: 259 19:13:11 -705.223386 34.0593 BFGS: 260 19:13:11 -707.221565 33.8772 BFGS: 261 19:13:11 -708.942607 33.5367 BFGS: 262 19:13:11 -710.486965 33.1454 BFGS: 263 19:13:11 -711.926097 32.7639 BFGS: 264 19:13:11 -713.303209 32.4155 BFGS: 265 19:13:11 -714.643045 32.1046 BFGS: 266 19:13:11 -715.959055 31.8247 BFGS: 267 19:13:11 -717.258161 31.5797 BFGS: 268 19:13:11 -718.542405 31.3639 BFGS: 269 19:13:11 -719.813577 31.1707 BFGS: 270 19:13:11 -721.071785 30.9980 BFGS: 271 19:13:12 -722.318198 30.8573 BFGS: 272 19:13:12 -723.552381 30.7393 BFGS: 273 19:13:12 -724.773718 30.6535 BFGS: 274 19:13:12 -725.981874 30.5967 BFGS: 275 19:13:12 -727.175820 30.5692 BFGS: 276 19:13:12 -728.356024 30.9029 BFGS: 277 19:13:12 -729.521508 31.4175 BFGS: 278 19:13:12 -730.671874 31.9008 BFGS: 279 19:13:12 -731.806056 32.3586 BFGS: 280 19:13:12 -732.923299 32.7860 BFGS: 281 19:13:12 -734.022849 33.1845 BFGS: 282 19:13:12 -735.104039 33.5523 BFGS: 283 19:13:12 -736.166950 33.8902 BFGS: 284 19:13:12 -737.209083 34.2040 BFGS: 285 19:13:12 -738.232416 34.4822 BFGS: 286 19:13:12 -739.236232 34.7345 BFGS: 287 19:13:12 -740.220403 34.9620 BFGS: 288 19:13:12 -741.186802 35.1731 BFGS: 289 19:13:12 -742.133565 35.3410 BFGS: 290 19:13:12 -743.061330 35.4992 BFGS: 291 19:13:12 -743.972713 35.6220 BFGS: 292 19:13:12 -744.863555 35.7502 BFGS: 293 19:13:13 -745.738586 35.8393 BFGS: 294 19:13:13 -746.598211 35.9169 BFGS: 295 19:13:13 -747.442769 35.9753 BFGS: 296 19:13:13 -748.273259 36.0402 BFGS: 297 19:13:13 -749.091704 36.0594 BFGS: 298 19:13:13 -749.897327 36.0917 BFGS: 299 19:13:13 -750.691899 36.0934 BFGS: 300 19:13:13 -751.476565 36.2122 BFGS: 301 19:13:13 -752.251321 36.5006 BFGS: 302 19:13:13 -753.017188 36.7775 BFGS: 303 19:13:13 -753.776075 37.0696 BFGS: 304 19:13:13 -754.527402 37.3474 BFGS: 305 19:13:13 -755.272781 37.6255 BFGS: 306 19:13:13 -756.012835 37.8966 BFGS: 307 19:13:13 -756.747534 38.1616 BFGS: 308 19:13:13 -757.478115 38.4264 BFGS: 309 19:13:13 -758.205158 38.6887 BFGS: 310 19:13:13 -758.928707 38.9434 BFGS: 311 19:13:13 -759.649368 39.1973 BFGS: 312 19:13:13 -760.367449 39.4464 BFGS: 313 19:13:13 -761.083291 39.6921 BFGS: 314 19:13:13 -761.797275 39.9348 BFGS: 315 19:13:14 -762.510241 40.1702 BFGS: 316 19:13:14 -763.222243 40.4087 BFGS: 317 19:13:14 -763.934115 40.6513 BFGS: 318 19:13:14 -764.645354 40.8890 BFGS: 319 19:13:14 -765.356392 41.1289 BFGS: 320 19:13:14 -766.066738 41.3647 BFGS: 321 19:13:14 -766.776843 41.6028 BFGS: 322 19:13:14 -767.486093 41.8360 BFGS: 323 19:13:14 -768.195090 42.0725 BFGS: 324 19:13:14 -768.903077 42.3026 BFGS: 325 19:13:14 -769.610743 42.5389 BFGS: 326 19:13:14 -770.317933 42.7642 BFGS: 327 19:13:14 -771.024477 43.0015 BFGS: 328 19:13:14 -771.729093 43.2218 BFGS: 329 19:13:14 -772.434080 43.4579 BFGS: 330 19:13:14 -773.137975 43.6739 BFGS: 331 19:13:14 -773.840918 43.9086 BFGS: 332 19:13:14 -774.541711 44.1223 BFGS: 333 19:13:14 -775.242749 44.3531 BFGS: 334 19:13:14 -775.941585 44.5656 BFGS: 335 19:13:14 -776.640576 44.7939 BFGS: 336 19:13:15 -777.337281 45.0044 BFGS: 337 19:13:15 -778.034246 45.2307 BFGS: 338 19:13:15 -778.728662 45.4361 BFGS: 339 19:13:15 -779.423346 45.6631 BFGS: 340 19:13:15 -780.115474 45.8685 BFGS: 341 19:13:15 -780.807819 46.0921 BFGS: 342 19:13:15 -781.497328 46.2921 BFGS: 343 19:13:15 -782.187105 46.5163 BFGS: 344 19:13:15 -782.874417 46.7178 BFGS: 345 19:13:15 -783.561546 46.9348 BFGS: 346 19:13:15 -784.247120 47.1393 BFGS: 347 19:13:15 -784.931585 47.3433 BFGS: 348 19:13:15 -785.614464 47.5486 BFGS: 349 19:13:15 -786.296934 47.7606 BFGS: 350 19:13:15 -786.977602 47.9645 BFGS: 351 19:13:15 -787.657795 48.1741 BFGS: 352 19:13:15 -788.336485 48.3758 BFGS: 353 19:13:15 -789.014797 48.5841 BFGS: 354 19:13:15 -789.691714 48.7834 BFGS: 355 19:13:15 -790.368408 48.9900 BFGS: 356 19:13:16 -791.043852 49.1866 BFGS: 357 19:13:16 -791.719328 49.3913 BFGS: 358 19:13:16 -792.393566 49.5789 BFGS: 359 19:13:16 -793.068271 49.7809 BFGS: 360 19:13:16 -793.742027 49.9633 BFGS: 361 19:13:16 -794.417129 50.1703 BFGS: 362 19:13:16 -795.091217 50.3485 BFGS: 363 19:13:16 -795.767170 50.5510 BFGS: 364 19:13:16 -796.442632 50.7245 BFGS: 365 19:13:16 -797.120562 50.9210 BFGS: 366 19:13:16 -797.798716 51.0894 BFGS: 367 19:13:16 -798.479923 51.2776 BFGS: 368 19:13:16 -799.162447 51.4412 BFGS: 369 19:13:16 -799.846902 51.6114 BFGS: 370 19:13:16 -800.533123 51.7781 BFGS: 371 19:13:16 -801.211709 51.9676 BFGS: 372 19:13:16 -801.866323 52.1088 BFGS: 373 19:13:16 -802.498875 52.3248 BFGS: 374 19:13:16 -803.117571 52.5100 BFGS: 375 19:13:16 -803.731792 52.7404 BFGS: 376 19:13:17 -804.339863 52.9312 BFGS: 377 19:13:17 -804.950521 53.1743 BFGS: 378 19:13:17 -805.559227 53.3565 BFGS: 379 19:13:17 -806.170877 53.6043 BFGS: 380 19:13:17 -806.779057 53.7740 BFGS: 381 19:13:17 -807.390061 54.0262 BFGS: 382 19:13:17 -807.998724 54.1920 BFGS: 383 19:13:17 -808.610857 54.4394 BFGS: 384 19:13:17 -809.218570 54.5990 BFGS: 385 19:13:17 -809.831649 54.8503 BFGS: 386 19:13:17 -810.439003 54.9957 BFGS: 387 19:13:17 -811.052509 55.2457 BFGS: 388 19:13:17 -811.663338 55.3992 BFGS: 389 19:13:17 -812.278384 55.6300 BFGS: 390 19:13:17 -812.891571 55.7936 BFGS: 391 19:13:17 -813.508109 56.0069 BFGS: 392 19:13:17 -814.124400 56.1754 BFGS: 393 19:13:17 -814.741335 56.3683 BFGS: 394 19:13:17 -815.359386 56.5444 BFGS: 395 19:13:18 -815.980273 56.7301 BFGS: 396 19:13:18 -816.601640 56.9022 BFGS: 397 19:13:18 -817.225422 57.0803 BFGS: 398 19:13:18 -817.850657 57.2468 BFGS: 399 19:13:18 -818.478275 57.4175 BFGS: 400 19:13:18 -819.107612 57.5779 BFGS: 401 19:13:18 -819.739596 57.7411 BFGS: 402 19:13:18 -820.372960 57.8969 BFGS: 403 19:13:18 -821.008968 58.0524 BFGS: 404 19:13:18 -821.647543 58.1998 BFGS: 405 19:13:18 -822.288926 58.3467 BFGS: 406 19:13:18 -822.932999 58.4862 BFGS: 407 19:13:18 -823.580151 58.6246 BFGS: 408 19:13:18 -824.230989 58.7534 BFGS: 409 19:13:18 -824.881895 58.8660 BFGS: 410 19:13:18 -825.535740 58.9996 BFGS: 411 19:13:18 -826.193239 59.1115 BFGS: 412 19:13:18 -826.856266 59.2367 BFGS: 413 19:13:18 -827.522143 59.3368 BFGS: 414 19:13:19 -828.193293 59.4520 BFGS: 415 19:13:19 -828.867005 59.5410 BFGS: 416 19:13:19 -829.545393 59.6468 BFGS: 417 19:13:19 -830.227171 59.7264 BFGS: 418 19:13:19 -830.913552 59.8148 BFGS: 419 19:13:19 -831.604345 59.8879 BFGS: 420 19:13:19 -832.299450 59.9648 BFGS: 421 19:13:19 -832.998396 60.0320 BFGS: 422 19:13:19 -833.704052 60.0960 BFGS: 423 19:13:19 -834.414158 60.1484 BFGS: 424 19:13:19 -835.129205 60.1973 BFGS: 425 19:13:19 -835.850800 60.2407 BFGS: 426 19:13:19 -836.578771 60.2780 BFGS: 427 19:13:19 -837.313405 60.3083 BFGS: 428 19:13:19 -838.054511 60.3305 BFGS: 429 19:13:19 -838.800660 60.3427 BFGS: 430 19:13:19 -839.553858 60.3545 BFGS: 431 19:13:19 -840.312885 60.3492 BFGS: 432 19:13:19 -841.079618 60.3501 BFGS: 433 19:13:20 -841.854109 60.3302 BFGS: 434 19:13:20 -842.637420 60.3174 BFGS: 435 19:13:20 -843.424979 60.2672 BFGS: 436 19:13:20 -844.223906 60.2543 BFGS: 437 19:13:20 -845.027476 60.1769 BFGS: 438 19:13:20 -845.845098 60.1617 BFGS: 439 19:13:20 -846.664189 60.0492 BFGS: 440 19:13:20 -847.500809 60.0351 BFGS: 441 19:13:20 -848.336942 59.8895 BFGS: 442 19:13:20 -849.190262 59.8609 BFGS: 443 19:13:20 -850.043352 59.7067 BFGS: 444 19:13:20 -850.914340 59.6501 BFGS: 445 19:13:20 -851.788591 59.4940 BFGS: 446 19:13:20 -852.676963 59.3975 BFGS: 447 19:13:20 -853.571747 59.2392 BFGS: 448 19:13:20 -854.482361 59.1131 BFGS: 449 19:13:20 -855.401820 58.9429 BFGS: 450 19:13:20 -856.335766 58.7890 BFGS: 451 19:13:21 -857.279824 58.6052 BFGS: 452 19:13:21 -858.237791 58.4250 BFGS: 453 19:13:21 -859.207711 58.2223 BFGS: 454 19:13:21 -860.191859 58.0181 BFGS: 455 19:13:21 -861.189711 57.7946 BFGS: 456 19:13:21 -862.196693 57.5589 BFGS: 457 19:13:21 -863.220060 57.3235 BFGS: 458 19:13:21 -864.256154 57.0661 BFGS: 459 19:13:21 -865.305460 56.8015 BFGS: 460 19:13:21 -866.371458 56.5328 BFGS: 461 19:13:21 -867.454243 56.2471 BFGS: 462 19:13:21 -868.554363 55.9483 BFGS: 463 19:13:21 -869.668772 55.6358 BFGS: 464 19:13:21 -870.800545 55.3184 BFGS: 465 19:13:21 -871.950190 54.9835 BFGS: 466 19:13:21 -873.119062 54.6398 BFGS: 467 19:13:21 -874.303647 54.2773 BFGS: 468 19:13:21 -875.508495 53.9132 BFGS: 469 19:13:22 -876.733159 53.5279 BFGS: 470 19:13:22 -877.979259 53.1372 BFGS: 471 19:13:22 -879.245353 52.7257 BFGS: 472 19:13:22 -880.532853 52.3064 BFGS: 473 19:13:22 -881.839380 51.8685 BFGS: 474 19:13:22 -883.169138 51.4231 BFGS: 475 19:13:22 -884.518673 50.9537 BFGS: 476 19:13:22 -885.894011 50.4855 BFGS: 477 19:13:22 -887.289864 49.9901 BFGS: 478 19:13:22 -888.713375 49.4962 BFGS: 479 19:13:22 -890.159229 48.9724 BFGS: 480 19:13:22 -891.630491 48.4463 BFGS: 481 19:13:22 -893.127399 47.8954 BFGS: 482 19:13:22 -894.653297 47.3385 BFGS: 483 19:13:22 -896.206161 46.7560 BFGS: 484 19:13:22 -897.789696 46.1667 BFGS: 485 19:13:22 -899.399233 45.5481 BFGS: 486 19:13:22 -901.041609 44.9310 BFGS: 487 19:13:23 -902.713681 44.2773 BFGS: 488 19:13:23 -904.421584 44.0103 BFGS: 489 19:13:23 -906.160315 44.1049 BFGS: 490 19:13:23 -907.935005 44.1950 BFGS: 491 19:13:23 -909.740241 44.2766 BFGS: 492 19:13:23 -911.586192 44.3593 BFGS: 493 19:13:23 -913.467741 44.4345 BFGS: 494 19:13:23 -915.394197 44.5122 BFGS: 495 19:13:23 -917.358264 44.5794 BFGS: 496 19:13:23 -919.371626 44.6482 BFGS: 497 19:13:23 -921.425997 44.7026 BFGS: 498 19:13:23 -923.534597 44.7587 BFGS: 499 19:13:23 -925.687030 44.7930 BFGS: 500 19:13:23 -927.902911 44.8308 BFGS: 501 19:13:23 -930.162799 44.8475 BFGS: 502 19:13:23 -932.502901 44.8622 BFGS: 503 19:13:24 -934.896260 44.8438 BFGS: 504 19:13:24 -937.383560 44.8197 BFGS: 505 19:13:24 -939.935830 44.7364 BFGS: 506 19:13:24 -942.596663 44.6585 BFGS: 507 19:13:24 -945.345562 44.4863 BFGS: 508 19:13:24 -948.195235 44.3383 BFGS: 509 19:13:24 -951.225285 44.0053 BFGS: 510 19:13:24 -954.318308 43.6897 BFGS: 511 19:13:24 -957.803934 43.2973 BFGS: 512 19:13:24 -961.475027 42.8146 BFGS: 513 19:13:24 -965.553470 42.1561 BFGS: 514 19:13:24 -970.012502 41.3001 BFGS: 515 19:13:24 -973.487744 40.4989 BFGS: 516 19:13:24 -977.617813 39.3920 BFGS: 517 19:13:24 -981.409998 38.3106 BFGS: 518 19:13:24 -985.264940 37.5256 BFGS: 519 19:13:24 -988.876004 38.1418 BFGS: 520 19:13:25 -992.453513 38.7220 BFGS: 521 19:13:25 -995.853096 38.7675 BFGS: 522 19:13:25 -999.090294 38.5358 BFGS: 523 19:13:25 -1002.108148 38.0030 BFGS: 524 19:13:25 -1004.894842 37.2610 BFGS: 525 19:13:25 -1007.429319 36.3675 BFGS: 526 19:13:25 -1009.718702 35.3805 BFGS: 527 19:13:25 -1011.769427 34.3349 BFGS: 528 19:13:25 -1013.598837 33.2718 BFGS: 529 19:13:25 -1015.225816 32.2022 BFGS: 530 19:13:25 -1016.673097 31.1432 BFGS: 531 19:13:25 -1017.963377 30.1014 BFGS: 532 19:13:25 -1019.120885 29.0795 BFGS: 533 19:13:25 -1020.169429 28.0766 BFGS: 534 19:13:25 -1021.133706 27.0925 BFGS: 535 19:13:25 -1022.036522 26.1247 BFGS: 536 19:13:25 -1022.901594 25.1670 BFGS: 537 19:13:26 -1023.750635 24.2172 BFGS: 538 19:13:26 -1024.603958 23.2637 BFGS: 539 19:13:26 -1025.480519 22.2947 BFGS: 540 19:13:26 -1026.397491 21.2871 BFGS: 541 19:13:26 -1027.371229 20.2284 BFGS: 542 19:13:26 -1028.404743 19.9635 BFGS: 543 19:13:26 -1029.346718 19.7219 BFGS: 544 19:13:26 -1030.243971 19.5020 BFGS: 545 19:13:26 -1031.128286 19.3091 BFGS: 546 19:13:26 -1032.031392 19.1428 BFGS: 547 19:13:26 -1032.985253 19.0096 BFGS: 548 19:13:26 -1034.031958 18.9223 BFGS: 549 19:13:26 -1035.223272 18.8835 BFGS: 550 19:13:26 -1036.648151 18.9081 BFGS: 551 19:13:26 -1038.445780 19.0227 BFGS: 552 19:13:26 -1040.435273 19.2317 BFGS: 553 19:13:26 -1042.136867 19.4479 BFGS: 554 19:13:26 -1043.740476 19.6648 BFGS: 555 19:13:27 -1045.331597 19.8738 BFGS: 556 19:13:27 -1046.954277 20.0657 BFGS: 557 19:13:27 -1048.633828 20.2316 BFGS: 558 19:13:27 -1050.394205 20.3624 BFGS: 559 19:13:27 -1052.255201 20.4466 BFGS: 560 19:13:27 -1054.241142 20.4710 BFGS: 561 19:13:27 -1056.375233 20.4150 BFGS: 562 19:13:27 -1058.681053 20.2463 BFGS: 563 19:13:27 -1061.177132 19.9115 BFGS: 564 19:13:27 -1063.899985 19.3173 BFGS: 565 19:13:27 -1066.915700 18.2954 BFGS: 566 19:13:27 -1069.936893 17.6979 BFGS: 567 19:13:27 -1072.962937 17.9491 BFGS: 568 19:13:27 -1076.069521 18.0845 BFGS: 569 19:13:27 -1079.326080 18.0271 BFGS: 570 19:13:27 -1082.813372 17.7198 BFGS: 571 19:13:27 -1086.444925 17.0823 BFGS: 572 19:13:28 -1089.889037 16.1537 BFGS: 573 19:13:28 -1092.744621 15.0899 BFGS: 574 19:13:28 -1095.278969 13.8629 BFGS: 575 19:13:28 -1097.563348 12.4589 BFGS: 576 19:13:28 -1099.580852 10.9281 BFGS: 577 19:13:28 -1101.303022 9.3322 BFGS: 578 19:13:28 -1102.735254 8.3951 BFGS: 579 19:13:28 -1103.914953 8.3900 BFGS: 580 19:13:28 -1104.885524 8.6605 BFGS: 581 19:13:28 -1105.684862 8.8073 BFGS: 582 19:13:28 -1106.345391 8.8357 BFGS: 583 19:13:28 -1106.894713 8.7612 BFGS: 584 19:13:28 -1107.355861 8.6032 BFGS: 585 19:13:28 -1107.748192 8.3839 BFGS: 586 19:13:28 -1108.087077 8.1216 BFGS: 587 19:13:28 -1108.385129 7.8309 BFGS: 588 19:13:28 -1108.653261 7.5174 BFGS: 589 19:13:28 -1108.897720 7.1987 BFGS: 590 19:13:29 -1109.124511 6.8842 BFGS: 591 19:13:29 -1109.337873 6.5657 BFGS: 592 19:13:29 -1109.540506 6.2442 BFGS: 593 19:13:29 -1109.733768 5.9171 BFGS: 594 19:13:29 -1109.917627 5.5766 BFGS: 595 19:13:29 -1110.090731 5.2064 BFGS: 596 19:13:29 -1110.249377 4.7793 BFGS: 597 19:13:29 -1110.373115 4.3221 BFGS: 598 19:13:29 -1110.455697 3.8654 BFGS: 599 19:13:29 -1110.503283 3.5794 BFGS: 600 19:13:29 -1110.542754 3.5019 BFGS: 601 19:13:29 -1110.579317 3.7250 BFGS: 602 19:13:29 -1110.609331 3.9756 BFGS: 603 19:13:29 -1110.637201 4.3472 BFGS: 604 19:13:29 -1110.678841 4.6483 BFGS: 605 19:13:29 -1110.761537 4.8322 BFGS: 606 19:13:29 -1110.891547 4.7571 BFGS: 607 19:13:29 -1111.103849 4.1774 BFGS: 608 19:13:30 -1111.395869 2.9152 BFGS: 609 19:13:30 -1111.579604 2.1254 BFGS: 610 19:13:30 -1111.712645 2.2960 BFGS: 611 19:13:30 -1111.780757 2.4851 BFGS: 612 19:13:30 -1111.804954 2.5846 BFGS: 613 19:13:30 -1111.819711 2.6773 BFGS: 614 19:13:30 -1111.843481 2.8217 BFGS: 615 19:13:30 -1111.853944 2.9468 BFGS: 616 19:13:30 -1111.876160 2.9642 BFGS: 617 19:13:30 -1111.958660 2.9976 BFGS: 618 19:13:30 -1111.987837 3.0307 BFGS: 619 19:13:30 -1112.009565 3.0278 BFGS: 620 19:13:30 -1112.048410 2.9116 BFGS: 621 19:13:30 -1112.066376 2.8664 BFGS: 622 19:13:30 -1112.085508 2.8640 BFGS: 623 19:13:30 -1112.093493 2.9223 BFGS: 624 19:13:30 -1112.099124 3.0008 BFGS: 625 19:13:30 -1112.105784 3.0839 BFGS: 626 19:13:31 -1112.119269 3.1902 BFGS: 627 19:13:31 -1112.148217 3.2993 BFGS: 628 19:13:31 -1112.215395 3.3622 BFGS: 629 19:13:31 -1112.362396 4.1498 BFGS: 630 19:13:31 -1112.635345 5.3660 BFGS: 631 19:13:31 -1112.884956 4.8096 BFGS: 632 19:13:31 -1113.075496 3.2830 BFGS: 633 19:13:31 -1113.178327 1.5042 BFGS: 634 19:13:31 -1113.213531 0.2113 BFGS: 635 19:13:31 -1113.227806 0.6793 BFGS: 636 19:13:31 -1113.243952 1.2132 BFGS: 637 19:13:31 -1113.257991 1.6227 BFGS: 638 19:13:31 -1113.271384 1.8872 BFGS: 639 19:13:31 -1113.290775 1.5992 BFGS: 640 19:13:31 -1113.314492 0.1724 BFGS: 641 19:13:31 -1113.315354 0.0413 BFGS: 642 19:13:31 -1113.315455 0.0094 BFGS: 643 19:13:31 -1113.315459 0.0029 BFGS: 644 19:13:32 -1113.315459 0.0010 BFGS: 645 19:13:32 -1113.315459 0.0002 BFGS: 646 19:13:32 -1113.315459 0.0000 BFGS: 647 19:13:32 -1113.315459 0.0000 BFGS: 648 19:13:32 -1113.315459 0.0000 BFGS: 649 19:13:32 -1113.315459 0.0000 BFGS: 650 19:13:32 -1113.315459 0.0000 BFGS: 651 19:13:32 -1113.315459 0.0000 Minimization converged after 651 steps. Maximum force component: 1.7186911216492391e-09 eV/Angstrom Maximum stress component: 7.043636869158299e-11 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 = [[5.60108296e-01 5.60108296e-01 0.00000000e+00] [4.39891704e-01 4.39891704e-01 2.84801391e-32] [4.39891704e-01 5.60108296e-01 0.00000000e+00] [5.60108296e-01 4.39891704e-01 1.19672246e-32] [9.39891704e-01 9.39891704e-01 0.00000000e+00] [6.01082958e-02 6.01082958e-02 0.00000000e+00] [6.01082958e-02 9.39891704e-01 0.00000000e+00] [9.39891704e-01 6.01082958e-02 9.89151412e-33] [7.09886978e-01 7.09886978e-01 5.00000000e-01] [2.90113022e-01 2.90113022e-01 5.00000000e-01] [2.90113022e-01 7.09886978e-01 5.00000000e-01] [7.09886978e-01 2.90113022e-01 5.00000000e-01] [7.90113022e-01 7.90113022e-01 5.00000000e-01] [2.09886978e-01 2.09886978e-01 5.00000000e-01] [2.09886978e-01 7.90113022e-01 5.00000000e-01] [7.90113022e-01 2.09886978e-01 5.00000000e-01] [1.01663378e-01 3.94979021e-33 5.00000000e-01] [8.98336622e-01 6.48894106e-33 5.00000000e-01] [9.62958429e-33 1.01663378e-01 5.00000000e-01] [2.04176925e-32 8.98336622e-01 5.00000000e-01] [3.98336622e-01 5.00000000e-01 5.00000000e-01] [6.01663378e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.98336622e-01 5.00000000e-01] [5.00000000e-01 6.01663378e-01 5.00000000e-01] [6.75527302e-01 1.75527302e-01 5.00000000e-01] [3.24472698e-01 8.24472698e-01 5.00000000e-01] [8.24472698e-01 6.75527302e-01 5.00000000e-01] [1.75527302e-01 3.24472698e-01 5.00000000e-01] [3.24472698e-01 1.75527302e-01 5.00000000e-01] [6.75527302e-01 8.24472698e-01 5.00000000e-01] [1.75527302e-01 6.75527302e-01 5.00000000e-01] [8.24472698e-01 3.24472698e-01 5.00000000e-01] [4.09818105e-01 2.77763241e-01 1.70355601e-12] [5.90181895e-01 7.22236759e-01 1.70361954e-12] [7.22236759e-01 4.09818105e-01 1.70358276e-12] [2.77763241e-01 5.90181895e-01 1.70345284e-12] [5.90181895e-01 2.77763241e-01 1.00000000e+00] [4.09818105e-01 7.22236759e-01 1.00000000e+00] [2.77763241e-01 4.09818105e-01 1.00000000e+00] [7.22236759e-01 5.90181895e-01 1.00000000e+00] [9.01818954e-02 2.22236759e-01 1.00000000e+00] [9.09818105e-01 7.77763241e-01 1.00000000e+00] [7.77763241e-01 9.01818954e-02 1.00000000e+00] [2.22236759e-01 9.09818105e-01 1.00000000e+00] [9.09818105e-01 2.22236759e-01 1.70353557e-12] [9.01818954e-02 7.77763241e-01 1.70347673e-12] [2.22236759e-01 9.01818954e-02 1.70353492e-12] [7.77763241e-01 9.09818105e-01 1.70351603e-12]] cellpar = Cell([[10.92230940582542, -6.203085280260002e-35, 1.7649100821281314e-35], [4.006657367989089e-35, 10.92230940582542, -3.3842140315338293e-18], [-1.1738237069716717e-34, 9.420939969875583e-18, 2.0760449597415076]]) forces = [[ 4.07063848e-10 4.07063848e-10 -1.42503472e-28] [-4.07063848e-10 -4.07063848e-10 1.26126365e-28] [-4.07063848e-10 4.07063848e-10 -1.27764076e-28] [ 4.07063848e-10 -4.07063848e-10 1.29401787e-28] [-4.07063848e-10 -4.07063848e-10 1.34314919e-28] [ 4.07063848e-10 4.07063848e-10 -1.27764076e-28] [ 4.07063848e-10 -4.07063848e-10 1.24488655e-28] [-4.07063848e-10 4.07063848e-10 -1.24488655e-28] [ 1.71869112e-09 1.71869112e-09 -5.52178974e-28] [-1.71869112e-09 -1.71869112e-09 5.19424760e-28] [-1.71869112e-09 1.71869112e-09 -5.39077289e-28] [ 1.71869112e-09 -1.71869112e-09 5.45628132e-28] [-1.71869112e-09 -1.71869112e-09 5.58729817e-28] [ 1.71869112e-09 1.71869112e-09 -5.12873918e-28] [ 1.71869112e-09 -1.71869112e-09 5.32526446e-28] [-1.71869112e-09 1.71869112e-09 -5.39077289e-28] [-4.69431293e-10 -4.30809144e-30 4.91313212e-30] [ 4.69431293e-10 4.30809144e-30 -4.91313212e-30] [ 4.30809144e-30 -4.69431293e-10 1.45450555e-28] [ 1.72202625e-45 4.69431293e-10 -1.58552241e-28] [ 4.69431293e-10 -2.69575897e-45 -6.55084282e-30] [-4.69431293e-10 2.70319079e-45 8.18855353e-30] [ 1.72202625e-45 4.69431293e-10 -1.45450555e-28] [-1.72202625e-45 -4.69431293e-10 1.55276820e-28] [ 6.54395531e-10 6.54395531e-10 1.05022032e-10] [-6.54395531e-10 -6.54395531e-10 1.05022032e-10] [-6.54395531e-10 6.54395531e-10 1.05022032e-10] [ 6.54395531e-10 -6.54395531e-10 1.05022032e-10] [-6.54395531e-10 6.54395531e-10 -1.05022032e-10] [ 6.54395531e-10 -6.54395531e-10 -1.05022032e-10] [ 6.54395531e-10 6.54395531e-10 -1.05022032e-10] [-6.54395531e-10 -6.54395531e-10 -1.05022032e-10] [ 2.41937473e-10 -1.14957977e-09 -3.40914798e-10] [-2.41937473e-10 1.14957977e-09 -3.40914798e-10] [ 1.14957977e-09 2.41937473e-10 -3.40914798e-10] [-1.14957977e-09 -2.41937473e-10 -3.40914798e-10] [-2.41937473e-10 -1.14957977e-09 3.40914798e-10] [ 2.41937473e-10 1.14957977e-09 3.40914798e-10] [-1.14957977e-09 2.41937473e-10 3.40914798e-10] [ 1.14957977e-09 -2.41937473e-10 3.40914798e-10] [-2.41937473e-10 1.14957977e-09 3.40914798e-10] [ 2.41937473e-10 -1.14957977e-09 3.40914798e-10] [-1.14957977e-09 -2.41937473e-10 3.40914798e-10] [ 1.14957977e-09 2.41937473e-10 3.40914798e-10] [ 2.41937473e-10 1.14957977e-09 -3.40914798e-10] [-2.41937473e-10 -1.14957977e-09 -3.40914798e-10] [ 1.14957977e-09 -2.41937473e-10 -3.40914798e-10] [-1.14957977e-09 2.41937473e-10 -3.40914798e-10]] stress = [-7.04363687e-11 -7.04363687e-11 3.63792381e-12 3.38500597e-27 -2.17434884e-33 -5.46147976e-50] energy per atom = -23.194072063841578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_125_ijlm_n, while relaxed is A2B_tP24_123_jlmn_q. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.