element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 15:48:11 -96.748014 24.190652 BFGS: 1 15:48:12 -107.263306 20.214599 BFGS: 2 15:48:12 -116.803219 19.459694 BFGS: 3 15:48:13 -126.728345 16.014178 BFGS: 4 15:48:13 -135.850995 13.054804 BFGS: 5 15:48:13 -141.897009 12.568536 BFGS: 6 15:48:13 -147.444588 7.517777 BFGS: 7 15:48:14 -151.277302 6.801989 BFGS: 8 15:48:14 -154.200686 5.158772 BFGS: 9 15:48:14 -155.951291 3.064145 BFGS: 10 15:48:14 -157.022802 2.467770 BFGS: 11 15:48:15 -157.544147 3.456187 BFGS: 12 15:48:15 -157.868518 3.854964 BFGS: 13 15:48:16 -158.194587 4.070707 BFGS: 14 15:48:17 -158.534932 4.239930 BFGS: 15 15:48:17 -158.885164 4.379486 BFGS: 16 15:48:18 -159.243838 4.512446 BFGS: 17 15:48:18 -159.606821 4.641685 BFGS: 18 15:48:19 -159.971482 4.772802 BFGS: 19 15:48:19 -160.336075 4.911164 BFGS: 20 15:48:19 -160.700835 5.051207 BFGS: 21 15:48:19 -161.066471 5.194982 BFGS: 22 15:48:20 -161.433406 5.338230 BFGS: 23 15:48:20 -161.801268 5.480594 BFGS: 24 15:48:20 -162.169854 5.622071 BFGS: 25 15:48:21 -162.539300 5.762099 BFGS: 26 15:48:21 -162.909737 5.900173 BFGS: 27 15:48:22 -163.281365 6.036891 BFGS: 28 15:48:22 -163.654609 6.170063 BFGS: 29 15:48:22 -164.029503 6.302663 BFGS: 30 15:48:23 -164.406917 6.430836 BFGS: 31 15:48:23 -164.786207 6.559637 BFGS: 32 15:48:24 -165.167688 6.682262 BFGS: 33 15:48:24 -165.551912 6.803000 BFGS: 34 15:48:24 -165.939117 6.920433 BFGS: 35 15:48:25 -166.329609 7.035768 BFGS: 36 15:48:25 -166.723923 7.149122 BFGS: 37 15:48:25 -167.122695 7.260905 BFGS: 38 15:48:25 -167.526692 7.372210 BFGS: 39 15:48:26 -167.937111 7.481993 BFGS: 40 15:48:26 -168.354490 7.591693 BFGS: 41 15:48:27 -168.779876 7.701908 BFGS: 42 15:48:27 -169.214463 7.816936 BFGS: 43 15:48:28 -169.659280 7.929458 BFGS: 44 15:48:28 -170.115943 8.048834 BFGS: 45 15:48:29 -170.585855 8.166078 BFGS: 46 15:48:29 -171.071403 8.289532 BFGS: 47 15:48:30 -171.574357 8.416352 BFGS: 48 15:48:30 -172.097127 8.544638 BFGS: 49 15:48:30 -172.643025 8.681962 BFGS: 50 15:48:31 -173.217133 8.854656 BFGS: 51 15:48:31 -173.824591 9.002065 BFGS: 52 15:48:31 -174.473338 9.155651 BFGS: 53 15:48:32 -175.174178 9.314750 BFGS: 54 15:48:32 -175.944706 9.486042 BFGS: 55 15:48:32 -176.811324 9.671193 BFGS: 56 15:48:33 -177.816141 9.871128 BFGS: 57 15:48:34 -179.020256 10.090861 BFGS: 58 15:48:35 -180.510490 10.328539 BFGS: 59 15:48:35 -182.399808 10.587882 BFGS: 60 15:48:36 -184.820052 10.852885 BFGS: 61 15:48:36 -187.867790 11.064348 BFGS: 62 15:48:37 -191.235093 10.961675 BFGS: 63 15:48:37 -193.056612 10.575175 BFGS: 64 15:48:38 -193.981940 10.475444 BFGS: 65 15:48:38 -194.807551 10.464855 BFGS: 66 15:48:38 -195.612637 10.482089 BFGS: 67 15:48:39 -196.414009 10.510698 BFGS: 68 15:48:39 -197.215537 10.524204 BFGS: 69 15:48:40 -198.012620 10.500893 BFGS: 70 15:48:40 -198.786144 10.411544 BFGS: 71 15:48:41 -199.638582 10.583855 BFGS: 72 15:48:41 -200.497544 10.956665 BFGS: 73 15:48:41 -201.368458 11.003975 BFGS: 74 15:48:42 -202.131008 10.683792 BFGS: 75 15:48:42 -203.073233 10.898872 BFGS: 76 15:48:42 -204.017646 11.062186 BFGS: 77 15:48:43 -205.034103 11.304938 BFGS: 78 15:48:43 -206.083097 11.534661 BFGS: 79 15:48:44 -207.200548 11.814725 BFGS: 80 15:48:44 -208.374119 12.107128 BFGS: 81 15:48:45 -209.625373 12.432348 BFGS: 82 15:48:45 -210.957415 12.771491 BFGS: 83 15:48:45 -212.388104 13.135271 BFGS: 84 15:48:46 -213.928289 13.514688 BFGS: 85 15:48:46 -215.594794 13.905916 BFGS: 86 15:48:46 -217.403536 14.295597 BFGS: 87 15:48:47 -219.370433 14.662988 BFGS: 88 15:48:47 -221.499150 14.965197 BFGS: 89 15:48:48 -223.725313 15.119757 BFGS: 90 15:48:48 -225.891723 14.975625 BFGS: 91 15:48:49 -227.652472 14.439392 BFGS: 92 15:48:49 -228.776224 13.699775 BFGS: 93 15:48:50 -229.570987 13.252243 BFGS: 94 15:48:50 -230.313883 13.023138 BFGS: 95 15:48:50 -231.062975 12.891939 BFGS: 96 15:48:51 -231.826975 12.798601 BFGS: 97 15:48:51 -232.606430 12.724179 BFGS: 98 15:48:51 -233.400129 12.651205 BFGS: 99 15:48:51 -234.208264 12.580991 BFGS: 100 15:48:51 -235.030078 12.499849 BFGS: 101 15:48:51 -235.867748 12.443132 BFGS: 102 15:48:51 -236.718681 12.611635 BFGS: 103 15:48:51 -237.585259 12.786285 BFGS: 104 15:48:51 -238.466083 12.962628 BFGS: 105 15:48:52 -239.356428 13.146743 BFGS: 106 15:48:52 -240.244875 13.341983 BFGS: 107 15:48:52 -241.126002 13.541552 BFGS: 108 15:48:52 -242.005673 13.752402 BFGS: 109 15:48:52 -242.880657 13.969983 BFGS: 110 15:48:52 -243.751047 14.183649 BFGS: 111 15:48:52 -244.619678 14.402049 BFGS: 112 15:48:52 -245.489905 14.622153 BFGS: 113 15:48:53 -246.364593 14.843770 BFGS: 114 15:48:53 -247.252458 15.072709 BFGS: 115 15:48:53 -248.161293 15.301621 BFGS: 116 15:48:54 -249.097774 15.537991 BFGS: 117 15:48:54 -250.076369 15.780950 BFGS: 118 15:48:55 -251.105531 16.029458 BFGS: 119 15:48:55 -252.202126 16.287953 BFGS: 120 15:48:56 -253.380899 16.562241 BFGS: 121 15:48:56 -254.663420 16.855881 BFGS: 122 15:48:56 -256.068318 17.161080 BFGS: 123 15:48:57 -257.626827 17.496993 BFGS: 124 15:48:57 -259.377564 17.863400 BFGS: 125 15:48:57 -261.346675 18.258490 BFGS: 126 15:48:57 -263.437249 18.672104 BFGS: 127 15:48:58 -265.665286 19.110312 BFGS: 128 15:48:58 -268.049880 19.556035 BFGS: 129 15:48:58 -270.614020 20.017133 BFGS: 130 15:48:58 -273.379701 20.477314 BFGS: 131 15:48:58 -276.371874 20.926918 BFGS: 132 15:48:59 -279.602759 21.319203 BFGS: 133 15:48:59 -283.045782 21.578011 BFGS: 134 15:48:59 -286.448859 21.560900 BFGS: 135 15:48:59 -289.262909 21.352469 BFGS: 136 15:48:59 -291.646515 21.162527 BFGS: 137 15:48:59 -293.785083 21.026276 BFGS: 138 15:48:59 -295.804903 20.909215 BFGS: 139 15:48:59 -297.811718 20.791853 BFGS: 140 15:49:00 -299.841098 20.670159 BFGS: 141 15:49:00 -301.902882 20.543985 BFGS: 142 15:49:00 -303.993056 20.409039 BFGS: 143 15:49:01 -306.095466 20.243893 BFGS: 144 15:49:01 -308.187837 20.022723 BFGS: 145 15:49:01 -310.208237 19.750641 BFGS: 146 15:49:01 -311.980504 19.370164 BFGS: 147 15:49:01 -313.687332 18.997154 BFGS: 148 15:49:01 -315.474336 18.595152 BFGS: 149 15:49:01 -317.293532 18.176248 BFGS: 150 15:49:01 -319.101157 17.727282 BFGS: 151 15:49:01 -320.912216 17.247256 BFGS: 152 15:49:02 -322.731737 18.078291 BFGS: 153 15:49:02 -324.530954 18.847608 BFGS: 154 15:49:02 -326.307566 19.281338 BFGS: 155 15:49:02 -328.072549 19.490612 BFGS: 156 15:49:02 -329.991349 20.084675 BFGS: 157 15:49:02 -331.952278 20.674004 BFGS: 158 15:49:02 -333.966965 21.294718 BFGS: 159 15:49:02 -336.022892 21.973907 BFGS: 160 15:49:02 -338.102297 22.661530 BFGS: 161 15:49:03 -340.170050 23.391748 BFGS: 162 15:49:03 -342.181176 23.939748 BFGS: 163 15:49:04 -344.138928 24.703346 BFGS: 164 15:49:04 -345.999179 26.146909 BFGS: 165 15:49:04 -347.793926 27.005193 BFGS: 166 15:49:05 -349.538564 28.100865 BFGS: 167 15:49:05 -351.268647 28.977199 BFGS: 168 15:49:06 -353.012354 29.863108 BFGS: 169 15:49:06 -354.783572 30.709446 BFGS: 170 15:49:06 -356.572965 31.565455 BFGS: 171 15:49:07 -358.353032 32.442129 BFGS: 172 15:49:07 -360.157080 33.317269 BFGS: 173 15:49:08 -361.984830 34.203812 BFGS: 174 15:49:08 -363.873258 35.142628 BFGS: 175 15:49:09 -365.780728 36.064581 BFGS: 176 15:49:10 -367.651107 37.005217 BFGS: 177 15:49:10 -369.394099 37.851136 BFGS: 178 15:49:11 -371.005775 38.710169 BFGS: 179 15:49:11 -372.433045 39.532359 BFGS: 180 15:49:12 -374.419343 40.167374 BFGS: 181 15:49:12 -376.009806 40.868691 BFGS: 182 15:49:13 -377.532591 41.548167 BFGS: 183 15:49:13 -379.043800 42.189723 BFGS: 184 15:49:13 -380.535128 42.819543 BFGS: 185 15:49:14 -382.026271 43.418218 BFGS: 186 15:49:14 -383.514647 44.005105 BFGS: 187 15:49:14 -385.024553 44.557850 BFGS: 188 15:49:15 -386.548943 45.101398 BFGS: 189 15:49:15 -388.092591 45.613592 BFGS: 190 15:49:15 -389.667264 46.117410 BFGS: 191 15:49:15 -391.263168 46.584779 BFGS: 192 15:49:15 -392.893337 47.067089 BFGS: 193 15:49:15 -394.544852 47.457114 BFGS: 194 15:49:15 -396.168554 48.011000 BFGS: 195 15:49:15 -397.764211 48.063180 BFGS: 196 15:49:15 -399.363483 47.931961 BFGS: 197 15:49:15 -401.077635 47.453396 BFGS: 198 15:49:15 -403.022734 46.525346 BFGS: 199 15:49:15 -405.071210 46.206222 BFGS: 200 15:49:16 -407.106932 46.060315 BFGS: 201 15:49:16 -409.221202 45.927968 BFGS: 202 15:49:16 -411.176471 46.336551 BFGS: 203 15:49:16 -413.177651 46.205024 BFGS: 204 15:49:16 -415.504710 45.992230 BFGS: 205 15:49:16 -417.933657 45.770113 BFGS: 206 15:49:16 -420.080236 45.905077 BFGS: 207 15:49:16 -421.830736 45.784704 BFGS: 208 15:49:17 -423.411718 45.940618 BFGS: 209 15:49:18 -424.928144 45.490006 BFGS: 210 15:49:18 -426.437760 45.677759 BFGS: 211 15:49:18 -427.902941 44.917771 BFGS: 212 15:49:19 -429.386264 45.080607 BFGS: 213 15:49:19 -430.834862 44.807279 BFGS: 214 15:49:20 -432.307512 44.826536 BFGS: 215 15:49:20 -433.767935 44.494282 BFGS: 216 15:49:21 -435.254018 44.367003 BFGS: 217 15:49:21 -436.741654 44.308777 BFGS: 218 15:49:21 -438.253442 44.050213 BFGS: 219 15:49:22 -439.772140 43.747568 BFGS: 220 15:49:22 -441.311793 43.273759 BFGS: 221 15:49:22 -442.845393 42.735049 BFGS: 222 15:49:22 -444.385825 42.055557 BFGS: 223 15:49:22 -445.908400 41.316465 BFGS: 224 15:49:22 -447.415897 40.499009 BFGS: 225 15:49:23 -448.899975 39.651766 BFGS: 226 15:49:23 -450.375555 38.754429 BFGS: 227 15:49:23 -451.840980 37.850847 BFGS: 228 15:49:23 -453.340457 36.884097 BFGS: 229 15:49:23 -454.891429 35.875598 BFGS: 230 15:49:24 -456.513931 34.749811 BFGS: 231 15:49:24 -458.187442 33.591123 BFGS: 232 15:49:25 -459.895384 32.810941 BFGS: 233 15:49:25 -461.629334 32.680142 BFGS: 234 15:49:25 -463.400958 32.762652 BFGS: 235 15:49:26 -465.274665 32.320850 BFGS: 236 15:49:26 -467.379676 32.095815 BFGS: 237 15:49:27 -469.551693 31.230410 BFGS: 238 15:49:27 -471.837467 31.196949 BFGS: 239 15:49:28 -474.203375 31.233069 BFGS: 240 15:49:28 -476.656801 31.121739 BFGS: 241 15:49:29 -479.223283 30.997998 BFGS: 242 15:49:30 -481.951981 30.738388 BFGS: 243 15:49:31 -484.777642 30.373936 BFGS: 244 15:49:31 -487.565813 29.868391 BFGS: 245 15:49:31 -490.413088 29.233753 BFGS: 246 15:49:32 -493.448807 28.421204 BFGS: 247 15:49:33 -496.749701 27.462175 BFGS: 248 15:49:33 -499.890766 27.484398 BFGS: 249 15:49:34 -502.900773 27.686228 BFGS: 250 15:49:34 -505.802654 27.768572 BFGS: 251 15:49:35 -508.596585 27.769956 BFGS: 252 15:49:36 -511.259761 27.726574 BFGS: 253 15:49:36 -513.767607 27.660032 BFGS: 254 15:49:37 -516.104352 27.614051 BFGS: 255 15:49:38 -518.269321 27.588987 BFGS: 256 15:49:38 -520.267326 27.618273 BFGS: 257 15:49:39 -522.103674 27.687419 BFGS: 258 15:49:39 -523.790482 27.818731 BFGS: 259 15:49:39 -525.343046 28.009107 BFGS: 260 15:49:39 -526.761381 28.259436 BFGS: 261 15:49:39 -528.062409 28.568697 BFGS: 262 15:49:40 -529.249885 28.937037 BFGS: 263 15:49:40 -530.341328 29.347740 BFGS: 264 15:49:40 -531.357973 29.794181 BFGS: 265 15:49:40 -532.321826 30.235381 BFGS: 266 15:49:40 -533.222180 30.688702 BFGS: 267 15:49:40 -534.143711 31.075553 BFGS: 268 15:49:40 -534.994520 31.476010 BFGS: 269 15:49:40 -535.885711 31.888229 BFGS: 270 15:49:40 -536.780348 32.280890 BFGS: 271 15:49:41 -537.730765 32.680561 BFGS: 272 15:49:41 -538.663393 32.969944 BFGS: 273 15:49:41 -539.684620 33.285537 BFGS: 274 15:49:41 -541.117336 34.140835 BFGS: 275 15:49:41 -542.141285 34.224693 BFGS: 276 15:49:41 -543.232205 34.316417 BFGS: 277 15:49:41 -544.162530 34.381965 BFGS: 278 15:49:41 -545.179536 34.459185 BFGS: 279 15:49:41 -546.158681 34.510507 BFGS: 280 15:49:41 -547.141554 34.542592 BFGS: 281 15:49:41 -548.110412 34.550435 BFGS: 282 15:49:41 -549.093401 34.544362 BFGS: 283 15:49:42 -550.067006 34.501875 BFGS: 284 15:49:42 -551.040610 34.430340 BFGS: 285 15:49:42 -552.004436 34.320298 BFGS: 286 15:49:42 -552.971847 34.175120 BFGS: 287 15:49:42 -553.923077 33.985233 BFGS: 288 15:49:42 -554.881145 33.759546 BFGS: 289 15:49:42 -555.829851 33.488861 BFGS: 290 15:49:42 -556.783957 33.179357 BFGS: 291 15:49:42 -557.726185 32.824285 BFGS: 292 15:49:42 -558.668773 32.431381 BFGS: 293 15:49:42 -559.612597 31.996176 BFGS: 294 15:49:42 -560.552414 31.520171 BFGS: 295 15:49:42 -561.483433 31.007061 BFGS: 296 15:49:42 -562.419456 30.462636 BFGS: 297 15:49:42 -563.356729 29.882497 BFGS: 298 15:49:43 -564.282633 29.276249 BFGS: 299 15:49:43 -565.219844 28.649025 BFGS: 300 15:49:43 -566.156070 27.998966 BFGS: 301 15:49:43 -567.102194 27.338600 BFGS: 302 15:49:43 -568.039921 27.076156 BFGS: 303 15:49:43 -568.990607 26.804756 BFGS: 304 15:49:43 -569.945963 26.527101 BFGS: 305 15:49:43 -570.905682 26.248234 BFGS: 306 15:49:43 -571.884866 26.081731 BFGS: 307 15:49:43 -572.862804 25.948867 BFGS: 308 15:49:43 -573.858539 25.786133 BFGS: 309 15:49:43 -574.876580 25.591133 BFGS: 310 15:49:43 -575.915363 25.365745 BFGS: 311 15:49:43 -576.986366 25.112101 BFGS: 312 15:49:43 -578.090497 24.829282 BFGS: 313 15:49:44 -579.231721 24.513356 BFGS: 314 15:49:44 -580.452048 24.278442 BFGS: 315 15:49:44 -581.736388 24.201404 BFGS: 316 15:49:44 -583.171931 24.179963 BFGS: 317 15:49:44 -584.775588 24.213070 BFGS: 318 15:49:44 -586.764343 24.341502 BFGS: 319 15:49:44 -589.044493 24.551956 BFGS: 320 15:49:44 -591.198426 24.472993 BFGS: 321 15:49:44 -592.601713 23.493178 BFGS: 322 15:49:44 -593.491128 22.181244 BFGS: 323 15:49:44 -594.331445 20.590520 BFGS: 324 15:49:44 -595.184602 19.505154 BFGS: 325 15:49:44 -596.091452 18.972155 BFGS: 326 15:49:44 -597.027957 18.383528 BFGS: 327 15:49:44 -598.016464 17.728534 BFGS: 328 15:49:44 -598.886738 17.205551 BFGS: 329 15:49:44 -599.563497 16.857291 BFGS: 330 15:49:45 -600.137829 16.678438 BFGS: 331 15:49:45 -600.651954 16.575192 BFGS: 332 15:49:45 -601.136075 16.570109 BFGS: 333 15:49:45 -601.600557 16.586074 BFGS: 334 15:49:45 -602.059463 16.668271 BFGS: 335 15:49:45 -602.513514 16.741529 BFGS: 336 15:49:45 -602.971689 16.869221 BFGS: 337 15:49:45 -603.430439 16.966857 BFGS: 338 15:49:45 -603.897631 17.116935 BFGS: 339 15:49:45 -604.367582 17.223064 BFGS: 340 15:49:45 -604.848649 17.385302 BFGS: 341 15:49:45 -605.332432 17.488879 BFGS: 342 15:49:45 -605.828956 17.652292 BFGS: 343 15:49:45 -606.327863 17.744482 BFGS: 344 15:49:45 -606.840201 17.904559 BFGS: 345 15:49:45 -607.354673 17.985841 BFGS: 346 15:49:45 -607.881804 18.128590 BFGS: 347 15:49:46 -608.412871 18.200336 BFGS: 348 15:49:46 -608.954667 18.315576 BFGS: 349 15:49:46 -609.500799 18.372455 BFGS: 350 15:49:46 -610.056896 18.460278 BFGS: 351 15:49:46 -610.617596 18.493586 BFGS: 352 15:49:46 -611.187827 18.552397 BFGS: 353 15:49:46 -611.762495 18.553863 BFGS: 354 15:49:46 -612.345213 18.573068 BFGS: 355 15:49:46 -612.932587 18.533810 BFGS: 356 15:49:46 -613.527753 18.514882 BFGS: 357 15:49:46 -614.126831 18.428061 BFGS: 358 15:49:46 -614.733557 18.367335 BFGS: 359 15:49:46 -615.344108 18.231324 BFGS: 360 15:49:47 -615.961521 18.121330 BFGS: 361 15:49:47 -616.581994 17.919035 BFGS: 362 15:49:47 -617.208246 17.768824 BFGS: 363 15:49:47 -617.835370 17.541884 BFGS: 364 15:49:47 -618.466863 17.645757 BFGS: 365 15:49:47 -619.097840 17.746268 BFGS: 366 15:49:47 -619.732586 17.861874 BFGS: 367 15:49:47 -620.364246 17.970675 BFGS: 368 15:49:47 -620.997510 18.101325 BFGS: 369 15:49:47 -621.625594 18.228171 BFGS: 370 15:49:47 -622.252662 18.371922 BFGS: 371 15:49:47 -622.872336 18.507001 BFGS: 372 15:49:47 -623.489537 18.653062 BFGS: 373 15:49:47 -624.098085 18.780858 BFGS: 374 15:49:48 -624.704004 18.910855 BFGS: 375 15:49:48 -625.301422 19.043784 BFGS: 376 15:49:48 -625.896747 19.174715 BFGS: 377 15:49:48 -626.485894 19.285327 BFGS: 378 15:49:48 -627.074927 19.401198 BFGS: 379 15:49:48 -627.661141 19.486828 BFGS: 380 15:49:48 -628.250753 19.557730 BFGS: 381 15:49:48 -628.841589 19.612271 BFGS: 382 15:49:48 -629.439277 19.630324 BFGS: 383 15:49:48 -630.042722 19.603861 BFGS: 384 15:49:48 -630.658887 19.524983 BFGS: 385 15:49:48 -631.287106 19.368350 BFGS: 386 15:49:48 -631.941695 19.099249 BFGS: 387 15:49:48 -632.636832 18.696157 BFGS: 388 15:49:48 -633.415331 18.054333 BFGS: 389 15:49:49 -634.371265 17.012564 BFGS: 390 15:49:49 -635.368292 15.834576 BFGS: 391 15:49:49 -636.515259 16.345404 BFGS: 392 15:49:49 -637.556395 16.617909 BFGS: 393 15:49:49 -638.706104 16.865649 BFGS: 394 15:49:49 -639.787863 16.858333 BFGS: 395 15:49:49 -640.898977 16.839458 BFGS: 396 15:49:49 -641.903776 16.700837 BFGS: 397 15:49:49 -642.801982 16.560630 BFGS: 398 15:49:49 -643.613072 16.365743 BFGS: 399 15:49:49 -644.355744 16.170971 BFGS: 400 15:49:49 -645.040270 15.936833 BFGS: 401 15:49:49 -645.678806 15.717691 BFGS: 402 15:49:49 -646.276778 15.472069 BFGS: 403 15:49:50 -646.839436 15.244652 BFGS: 404 15:49:50 -647.368991 15.007583 BFGS: 405 15:49:50 -647.869387 14.798402 BFGS: 406 15:49:50 -648.341037 14.588693 BFGS: 407 15:49:50 -648.786557 14.430398 BFGS: 408 15:49:50 -649.206077 14.288003 BFGS: 409 15:49:50 -649.602364 14.259489 BFGS: 410 15:49:50 -649.979349 14.762875 BFGS: 411 15:49:50 -650.341187 15.326669 BFGS: 412 15:49:50 -650.692863 15.951600 BFGS: 413 15:49:50 -651.043004 16.639504 BFGS: 414 15:49:50 -651.401529 17.407500 BFGS: 415 15:49:50 -651.778689 18.248548 BFGS: 416 15:49:50 -652.187237 19.177486 BFGS: 417 15:49:51 -652.635658 20.177230 BFGS: 418 15:49:51 -653.134746 21.237942 BFGS: 419 15:49:51 -653.682305 22.343842 BFGS: 420 15:49:51 -654.283023 23.468979 BFGS: 421 15:49:51 -654.920075 24.579169 BFGS: 422 15:49:51 -655.562674 25.629341 BFGS: 423 15:49:51 -656.090762 26.324520 BFGS: 424 15:49:51 -656.482573 26.406489 BFGS: 425 15:49:51 -656.754106 26.153798 BFGS: 426 15:49:51 -656.990543 25.812599 BFGS: 427 15:49:51 -657.216276 25.407912 BFGS: 428 15:49:51 -657.441575 25.096637 BFGS: 429 15:49:51 -657.675876 25.319925 BFGS: 430 15:49:51 -657.924446 25.528678 BFGS: 431 15:49:51 -658.193417 25.799921 BFGS: 432 15:49:52 -658.485878 26.044771 BFGS: 433 15:49:52 -658.805217 26.355284 BFGS: 434 15:49:52 -659.151905 26.598236 BFGS: 435 15:49:52 -659.525982 26.876198 BFGS: 436 15:49:52 -659.923872 27.036970 BFGS: 437 15:49:52 -660.339300 27.185787 BFGS: 438 15:49:52 -660.766526 27.161872 BFGS: 439 15:49:52 -661.198091 27.072572 BFGS: 440 15:49:52 -661.632314 26.774704 BFGS: 441 15:49:52 -662.065893 26.379191 BFGS: 442 15:49:52 -662.508716 25.762788 BFGS: 443 15:49:52 -662.953800 25.040301 BFGS: 444 15:49:52 -663.415682 24.110667 BFGS: 445 15:49:52 -663.865835 23.166244 BFGS: 446 15:49:53 -664.304373 22.175800 BFGS: 447 15:49:53 -664.744962 21.173657 BFGS: 448 15:49:53 -665.193637 20.098895 BFGS: 449 15:49:53 -665.656614 19.007889 BFGS: 450 15:49:53 -666.131664 17.879163 BFGS: 451 15:49:53 -666.538620 17.042409 BFGS: 452 15:49:53 -666.971789 16.322105 BFGS: 453 15:49:53 -667.304609 16.043944 BFGS: 454 15:49:53 -667.603992 15.929629 BFGS: 455 15:49:53 -667.802828 16.065041 BFGS: 456 15:49:53 -668.015324 16.106365 BFGS: 457 15:49:53 -668.227243 16.330279 BFGS: 458 15:49:53 -668.430560 16.407135 BFGS: 459 15:49:53 -668.574491 16.437877 BFGS: 460 15:49:53 -668.667308 16.269774 BFGS: 461 15:49:54 -668.717935 16.073796 BFGS: 462 15:49:54 -668.748291 16.028870 BFGS: 463 15:49:54 -668.798825 16.157429 BFGS: 464 15:49:54 -668.845086 16.289372 BFGS: 465 15:49:54 -668.903839 16.836679 BFGS: 466 15:49:54 -668.941549 17.193972 BFGS: 467 15:49:54 -668.978931 17.442546 BFGS: 468 15:49:54 -669.013095 17.516518 BFGS: 469 15:49:54 -669.060284 17.476657 BFGS: 470 15:49:54 -669.094259 17.314996 BFGS: 471 15:49:54 -669.114406 17.142084 BFGS: 472 15:49:54 -669.128627 17.020232 BFGS: 473 15:49:54 -669.141243 16.979099 BFGS: 474 15:49:54 -669.152480 17.020308 BFGS: 475 15:49:55 -669.167244 17.173463 BFGS: 476 15:49:55 -669.181613 17.311163 BFGS: 477 15:49:55 -669.196921 17.414903 BFGS: 478 15:49:55 -669.205090 17.382232 BFGS: 479 15:49:55 -669.211120 17.283697 BFGS: 480 15:49:55 -669.214475 17.200690 BFGS: 481 15:49:55 -669.217430 17.087878 BFGS: 482 15:49:55 -669.219060 17.030982 BFGS: 483 15:49:55 -669.220476 16.968498 BFGS: 484 15:49:55 -669.221148 16.958777 BFGS: 485 15:49:55 -669.221634 16.955189 BFGS: 486 15:49:55 -669.221830 16.964504 BFGS: 487 15:49:55 -669.221982 16.978687 BFGS: 488 15:49:55 -669.222024 16.986141 BFGS: 489 15:49:55 -669.222057 16.997894 BFGS: 490 15:49:56 -669.222063 17.002024 BFGS: 491 15:49:56 -669.222071 17.013479 BFGS: 492 15:49:56 -669.222073 17.016871 BFGS: 493 15:49:56 -669.222075 17.021987 BFGS: 494 15:49:56 -669.222076 17.024544 BFGS: 495 15:49:56 -669.222082 17.030773 BFGS: 496 15:49:56 -669.222095 17.039000 BFGS: 497 15:49:56 -669.222131 17.054121 BFGS: 498 15:49:56 -669.222223 17.077640 BFGS: 499 15:49:56 -669.222469 17.117308 BFGS: 500 15:49:56 -669.223105 17.181226 BFGS: 501 15:49:56 -669.224785 17.286058 BFGS: 502 15:49:56 -669.229176 17.455197 BFGS: 503 15:49:56 -669.240707 17.727364 BFGS: 504 15:49:56 -669.270892 18.158197 BFGS: 505 15:49:57 -669.349782 18.826758 BFGS: 506 15:49:57 -669.553186 19.798485 BFGS: 507 15:49:57 -670.070251 21.087660 BFGS: 508 15:49:57 -670.862622 21.725980 BFGS: 509 15:49:57 -671.808131 21.662797 BFGS: 510 15:49:57 -672.849028 21.124704 BFGS: 511 15:49:57 -673.959858 20.270209 BFGS: 512 15:49:57 -675.085340 19.206200 BFGS: 513 15:49:57 -676.209496 18.015824 BFGS: 514 15:49:57 -677.259599 16.786371 BFGS: 515 15:49:57 -678.291225 15.483234 BFGS: 516 15:49:57 -679.120858 14.311538 BFGS: 517 15:49:57 -680.015138 12.986307 BFGS: 518 15:49:58 -680.659076 11.896224 BFGS: 519 15:49:58 -681.273685 10.735996 BFGS: 520 15:49:58 -681.765211 10.218722 BFGS: 521 15:49:58 -682.183898 10.809800 BFGS: 522 15:49:58 -682.514781 11.398877 BFGS: 523 15:49:58 -682.767424 11.904606 BFGS: 524 15:49:58 -682.926225 12.391390 BFGS: 525 15:49:58 -682.990805 12.584282 BFGS: 526 15:49:58 -683.014284 12.830481 BFGS: 527 15:49:58 -683.046796 13.121563 BFGS: 528 15:49:58 -683.068263 13.326130 BFGS: 529 15:49:58 -683.116877 13.535585 BFGS: 530 15:49:59 -683.182804 13.556941 BFGS: 531 15:49:59 -683.278414 13.380435 BFGS: 532 15:49:59 -683.432278 13.075235 BFGS: 533 15:49:59 -683.637944 12.603578 BFGS: 534 15:49:59 -683.960682 11.920813 BFGS: 535 15:49:59 -684.390445 10.999280 BFGS: 536 15:49:59 -685.038024 9.561432 BFGS: 537 15:49:59 -685.671255 8.122604 BFGS: 538 15:49:59 -686.290459 7.040100 BFGS: 539 15:49:59 -686.880177 6.203228 BFGS: 540 15:49:59 -687.318126 5.420006 BFGS: 541 15:49:59 -687.635874 4.755925 BFGS: 542 15:49:59 -687.868356 4.170616 BFGS: 543 15:49:59 -688.051704 3.639812 BFGS: 544 15:50:00 -688.189919 3.148005 BFGS: 545 15:50:00 -688.294535 2.686371 BFGS: 546 15:50:00 -688.365429 2.402429 BFGS: 547 15:50:00 -688.407920 2.244914 BFGS: 548 15:50:00 -688.423822 2.309873 BFGS: 549 15:50:00 -688.427136 2.288450 BFGS: 550 15:50:00 -688.432105 2.347895 BFGS: 551 15:50:00 -688.434363 2.347266 BFGS: 552 15:50:00 -688.436901 2.364192 BFGS: 553 15:50:00 -688.440924 2.310991 BFGS: 554 15:50:00 -688.451940 2.264574 BFGS: 555 15:50:00 -688.477965 2.243780 BFGS: 556 15:50:01 -688.535792 2.273387 BFGS: 557 15:50:01 -688.649271 2.427512 BFGS: 558 15:50:01 -688.796077 2.190955 BFGS: 559 15:50:01 -688.901234 1.488844 BFGS: 560 15:50:01 -688.935403 1.195262 BFGS: 561 15:50:01 -688.940287 1.151270 BFGS: 562 15:50:01 -688.941376 1.062105 BFGS: 563 15:50:01 -688.941749 1.067525 BFGS: 564 15:50:01 -688.942082 1.081108 BFGS: 565 15:50:01 -688.942102 1.076125 BFGS: 566 15:50:01 -688.942130 1.067049 BFGS: 567 15:50:01 -688.942139 1.065760 BFGS: 568 15:50:01 -688.942170 1.064610 BFGS: 569 15:50:02 -688.942212 1.065604 BFGS: 570 15:50:02 -688.942300 1.067345 BFGS: 571 15:50:02 -688.942669 1.075508 BFGS: 572 15:50:02 -688.943451 1.084875 BFGS: 573 15:50:02 -688.945593 1.096825 BFGS: 574 15:50:02 -688.950775 1.099108 BFGS: 575 15:50:02 -688.962955 1.108952 BFGS: 576 15:50:02 -688.981648 1.086798 BFGS: 577 15:50:02 -689.001943 0.964323 BFGS: 578 15:50:02 -689.022536 0.746404 BFGS: 579 15:50:02 -689.040075 0.432715 BFGS: 580 15:50:02 -689.047558 0.147643 BFGS: 581 15:50:02 -689.047971 0.061827 BFGS: 582 15:50:03 -689.048070 0.005223 BFGS: 583 15:50:03 -689.048071 0.003480 BFGS: 584 15:50:03 -689.048071 0.000511 BFGS: 585 15:50:03 -689.048071 0.000194 BFGS: 586 15:50:03 -689.048071 0.000068 BFGS: 587 15:50:03 -689.048071 0.000022 BFGS: 588 15:50:03 -689.048071 0.000003 BFGS: 589 15:50:03 -689.048071 0.000001 BFGS: 590 15:50:03 -689.048071 0.000000 BFGS: 591 15:50:03 -689.048071 0.000000 BFGS: 592 15:50:03 -689.048071 0.000000 Minimization converged after 592 steps. Maximum force component: 8.038320170621926e-09 eV/Angstrom Maximum stress component: 8.975972854261785e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.03987932 0.95845306 0.8984197 ] [0.03987932 0.04154694 0.3984197 ] [0.53987932 0.45845306 0.8984197 ] [0.53987932 0.54154694 0.3984197 ] [0.91215547 0.90329927 0.69346537] [0.91215547 0.09670073 0.19346537] [0.41215547 0.40329927 0.69346537] [0.41215547 0.59670073 0.19346537] [0.58725978 0.19045911 0.96972628] [0.58725978 0.80954089 0.46972628] [0.08725978 0.69045911 0.96972628] [0.08725978 0.30954089 0.46972628] [0.08245561 0.83894268 0.28133621] [0.08245561 0.16105732 0.78133621] [0.58245561 0.33894268 0.28133621] [0.58245561 0.66105732 0.78133621] [0.4135587 0.04092115 0.69330674] [0.4135587 0.95907885 0.19330674] [0.9135587 0.54092115 0.69330674] [0.9135587 0.45907885 0.19330674] [0.60992203 0.82211091 0.98476657] [0.60992203 0.17788909 0.48476657] [0.10992203 0.32211091 0.98476657] [0.10992203 0.67788909 0.48476657]] cellpar = Cell([[3.1610996707843055, -6.108061978438699e-18, -0.7303497786935605], [-3.4960061436554534e-18, 4.575928793371719, 3.607594662673502e-17], [-3.3344856092747337, 4.6712618652682996e-17, 6.652478336358466]]) forces = [[-4.15044405e-09 -6.04323674e-09 5.45119231e-09] [-4.15044405e-09 6.04323674e-09 5.45119231e-09] [-4.15044405e-09 -6.04323674e-09 5.45119231e-09] [-4.15044405e-09 6.04323674e-09 5.45119231e-09] [-9.85769965e-10 -1.32294858e-09 2.21855230e-09] [-9.85769965e-10 1.32294858e-09 2.21855230e-09] [-9.85769965e-10 -1.32294858e-09 2.21855230e-09] [-9.85769965e-10 1.32294858e-09 2.21855230e-09] [ 6.32834222e-09 6.92307940e-09 2.63262271e-09] [ 6.32834222e-09 -6.92307940e-09 2.63262271e-09] [ 6.32834222e-09 6.92307940e-09 2.63262271e-09] [ 6.32834222e-09 -6.92307940e-09 2.63262271e-09] [ 1.29441194e-09 -2.95405984e-09 -8.03832017e-09] [ 1.29441194e-09 2.95405984e-09 -8.03832017e-09] [ 1.29441194e-09 -2.95405984e-09 -8.03832017e-09] [ 1.29441194e-09 2.95405984e-09 -8.03832017e-09] [-1.78008352e-09 6.15533118e-10 -1.71654158e-09] [-1.78008352e-09 -6.15533118e-10 -1.71654158e-09] [-1.78008352e-09 6.15533118e-10 -1.71654158e-09] [-1.78008352e-09 -6.15533118e-10 -1.71654158e-09] [-7.06467807e-10 -5.66425237e-09 -5.47507056e-10] [-7.06467807e-10 5.66425237e-09 -5.47507056e-10] [-7.06467807e-10 -5.66425237e-09 -5.47507056e-10] [-7.06467807e-10 5.66425237e-09 -5.47507056e-10]] stress = [ 6.23144096e-10 -1.92706449e-10 8.97597285e-10 4.23017232e-26 -3.02423245e-11 7.22857950e-28] energy per atom = -28.71033630106592 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 15:50:08 -122.400904 27.194595 BFGS: 1 15:50:09 -134.245501 19.092394 BFGS: 2 15:50:09 -144.993401 16.499808 BFGS: 3 15:50:09 -152.122421 15.146730 BFGS: 4 15:50:09 -158.201459 13.167421 BFGS: 5 15:50:09 -163.056540 10.715820 BFGS: 6 15:50:09 -166.410447 5.983430 BFGS: 7 15:50:09 -169.051978 4.377954 BFGS: 8 15:50:10 -170.691369 3.809018 BFGS: 9 15:50:10 -171.778382 4.664169 BFGS: 10 15:50:10 -172.668383 5.283050 BFGS: 11 15:50:10 -173.514999 5.690864 BFGS: 12 15:50:10 -174.376980 6.116291 BFGS: 13 15:50:10 -175.181021 6.605250 BFGS: 14 15:50:10 -176.233136 6.967937 BFGS: 15 15:50:10 -177.549944 7.210338 BFGS: 16 15:50:11 -179.017679 7.395100 BFGS: 17 15:50:11 -180.673231 7.765265 BFGS: 18 15:50:11 -182.566029 8.225119 BFGS: 19 15:50:11 -184.762636 8.766590 BFGS: 20 15:50:11 -187.356839 9.405663 BFGS: 21 15:50:12 -190.476602 10.139832 BFGS: 22 15:50:12 -194.272249 10.935189 BFGS: 23 15:50:12 -198.790556 11.670042 BFGS: 24 15:50:13 -203.466108 11.950052 BFGS: 25 15:50:13 -206.722524 11.600884 BFGS: 26 15:50:13 -209.040600 11.348915 BFGS: 27 15:50:13 -211.291643 11.266689 BFGS: 28 15:50:14 -213.552981 11.189002 BFGS: 29 15:50:14 -216.023470 11.219111 BFGS: 30 15:50:15 -218.923252 12.636833 BFGS: 31 15:50:15 -222.314229 13.339529 BFGS: 32 15:50:15 -226.150295 12.887669 BFGS: 33 15:50:15 -230.396303 11.411973 BFGS: 34 15:50:16 -233.596128 11.198830 BFGS: 35 15:50:16 -235.740098 11.714788 BFGS: 36 15:50:17 -237.373689 12.072701 BFGS: 37 15:50:17 -238.777330 12.302936 BFGS: 38 15:50:17 -240.060772 12.438622 BFGS: 39 15:50:18 -241.273666 12.494545 BFGS: 40 15:50:18 -242.441905 12.497435 BFGS: 41 15:50:18 -243.577628 12.456507 BFGS: 42 15:50:19 -244.686217 12.390482 BFGS: 43 15:50:19 -245.775154 12.301058 BFGS: 44 15:50:19 -246.843327 12.200905 BFGS: 45 15:50:20 -247.899121 12.079973 BFGS: 46 15:50:20 -248.932852 11.959794 BFGS: 47 15:50:21 -249.959939 11.817437 BFGS: 48 15:50:21 -250.964390 11.677968 BFGS: 49 15:50:21 -251.961596 11.522235 BFGS: 50 15:50:22 -252.939451 11.368901 BFGS: 51 15:50:22 -253.906170 11.200844 BFGS: 52 15:50:23 -254.854664 11.030696 BFGS: 53 15:50:23 -255.792126 10.852013 BFGS: 54 15:50:23 -256.713170 10.667320 BFGS: 55 15:50:24 -257.623629 10.474755 BFGS: 56 15:50:24 -258.518255 10.281732 BFGS: 57 15:50:25 -259.402801 10.085998 BFGS: 58 15:50:25 -260.273153 9.888279 BFGS: 59 15:50:25 -261.135594 9.681309 BFGS: 60 15:50:26 -261.986532 9.474088 BFGS: 61 15:50:26 -262.835442 9.261071 BFGS: 62 15:50:26 -263.675119 9.055441 BFGS: 63 15:50:27 -264.516694 8.848312 BFGS: 64 15:50:27 -265.351140 8.641600 BFGS: 65 15:50:27 -266.192418 8.437417 BFGS: 66 15:50:27 -267.028301 8.245488 BFGS: 67 15:50:27 -267.868907 8.051364 BFGS: 68 15:50:27 -268.710933 7.854394 BFGS: 69 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3859 15:56:32 -722.657597 7.056223 BFGS: 3860 15:56:32 -722.694895 6.976956 BFGS: 3861 15:56:32 -722.729903 6.901120 BFGS: 3862 15:56:32 -722.762898 6.846486 BFGS: 3863 15:56:32 -722.794380 6.875653 BFGS: 3864 15:56:32 -722.825149 6.903429 BFGS: 3865 15:56:32 -722.855636 6.929748 BFGS: 3866 15:56:32 -722.886328 6.954525 BFGS: 3867 15:56:32 -722.917634 6.977362 BFGS: 3868 15:56:32 -722.950102 6.997803 BFGS: 3869 15:56:32 -722.984355 7.016273 BFGS: 3870 15:56:32 -723.020478 7.031479 BFGS: 3871 15:56:32 -723.057281 7.047814 BFGS: 3872 15:56:32 -723.097858 7.059524 BFGS: 3873 15:56:32 -723.143055 7.066889 BFGS: 3874 15:56:32 -723.192772 7.076122 BFGS: 3875 15:56:32 -723.247238 7.078334 BFGS: 3876 15:56:32 -723.309143 7.076660 BFGS: 3877 15:56:32 -723.379896 7.071676 BFGS: 3878 15:56:32 -723.463202 7.185745 BFGS: 3879 15:56:33 -723.557537 7.376013 BFGS: 3880 15:56:33 -723.671110 7.612221 BFGS: 3881 15:56:33 -723.806263 7.904047 BFGS: 3882 15:56:33 -723.973073 8.275384 BFGS: 3883 15:56:33 -724.179268 8.716680 BFGS: 3884 15:56:33 -724.396084 9.152265 BFGS: 3885 15:56:33 -724.603626 9.605683 BFGS: 3886 15:56:33 -724.805201 10.079355 BFGS: 3887 15:56:33 -724.962966 10.525919 BFGS: 3888 15:56:33 -725.121092 11.090195 BFGS: 3889 15:56:33 -725.207674 11.454779 BFGS: 3890 15:56:33 -725.320927 11.955570 BFGS: 3891 15:56:33 -725.473404 12.509777 BFGS: 3892 15:56:33 -725.695016 12.954170 BFGS: 3893 15:56:33 -725.910535 13.426197 BFGS: 3894 15:56:33 -726.058502 13.046770 BFGS: 3895 15:56:33 -726.325665 13.336037 BFGS: 3896 15:56:33 -726.638127 12.946163 BFGS: 3897 15:56:33 -727.136509 12.585755 BFGS: 3898 15:56:33 -727.592869 12.216341 BFGS: 3899 15:56:33 -727.874106 12.710628 BFGS: 3900 15:56:34 -728.399265 14.826547 BFGS: 3901 15:56:34 -728.792685 15.691164 BFGS: 3902 15:56:34 -729.053049 14.556256 BFGS: 3903 15:56:34 -729.168782 13.419925 BFGS: 3904 15:56:34 -729.240610 12.529981 BFGS: 3905 15:56:34 -729.342223 11.791284 BFGS: 3906 15:56:34 -729.447913 11.527761 BFGS: 3907 15:56:34 -729.595666 11.662991 BFGS: 3908 15:56:34 -729.828229 12.042171 BFGS: 3909 15:56:34 -730.128468 12.550256 BFGS: 3910 15:56:34 -730.488839 12.867355 BFGS: 3911 15:56:34 -730.884376 13.052274 BFGS: 3912 15:56:34 -731.322133 13.040563 BFGS: 3913 15:56:34 -731.784635 12.902314 BFGS: 3914 15:56:34 -732.272772 12.601012 BFGS: 3915 15:56:34 -732.773918 12.194963 BFGS: 3916 15:56:34 -733.295262 11.641147 BFGS: 3917 15:56:34 -733.821140 11.005384 BFGS: 3918 15:56:34 -734.359436 10.692052 BFGS: 3919 15:56:34 -734.887962 10.797270 BFGS: 3920 15:56:34 -735.429315 10.905617 BFGS: 3921 15:56:35 -735.923104 10.988633 BFGS: 3922 15:56:35 -736.387339 11.009978 BFGS: 3923 15:56:35 -736.743898 10.966109 BFGS: 3924 15:56:35 -737.020815 10.754247 BFGS: 3925 15:56:35 -737.153491 10.422286 BFGS: 3926 15:56:35 -737.190128 10.208956 BFGS: 3927 15:56:35 -737.229283 9.974502 BFGS: 3928 15:56:35 -737.239642 9.951335 BFGS: 3929 15:56:35 -737.241348 9.962415 BFGS: 3930 15:56:35 -737.242250 9.973937 BFGS: 3931 15:56:35 -737.242806 9.947623 BFGS: 3932 15:56:35 -737.243057 9.917967 BFGS: 3933 15:56:35 -737.243108 9.912323 BFGS: 3934 15:56:35 -737.243153 9.913288 BFGS: 3935 15:56:35 -737.243172 9.919185 BFGS: 3936 15:56:35 -737.243195 9.931391 BFGS: 3937 15:56:35 -737.243210 9.938568 BFGS: 3938 15:56:35 -737.243233 9.950250 BFGS: 3939 15:56:35 -737.243246 9.953961 BFGS: 3940 15:56:35 -737.243258 9.954815 BFGS: 3941 15:56:35 -737.243263 9.954308 BFGS: 3942 15:56:36 -737.243267 9.954561 BFGS: 3943 15:56:36 -737.243269 9.955981 BFGS: 3944 15:56:36 -737.243271 9.958348 BFGS: 3945 15:56:36 -737.243271 9.960047 BFGS: 3946 15:56:36 -737.243272 9.961670 BFGS: 3947 15:56:36 -737.243272 9.962277 BFGS: 3948 15:56:36 -737.243272 9.962918 BFGS: 3949 15:56:36 -737.243272 9.962878 BFGS: 3950 15:56:36 -737.243272 9.962696 BFGS: 3951 15:56:36 -737.243272 9.962626 BFGS: 3952 15:56:36 -737.243272 9.962499 BFGS: 3953 15:56:36 -737.243272 9.962480 BFGS: 3954 15:56:36 -737.243272 9.962461 BFGS: 3955 15:56:36 -737.243272 9.962470 BFGS: 3956 15:56:36 -737.243272 9.962515 BFGS: 3957 15:56:36 -737.243272 9.962602 BFGS: 3958 15:56:36 -737.243273 9.962768 BFGS: 3959 15:56:36 -737.243274 9.963044 BFGS: 3960 15:56:36 -737.243276 9.963507 BFGS: 3961 15:56:36 -737.243282 9.964249 BFGS: 3962 15:56:37 -737.243299 9.965454 BFGS: 3963 15:56:37 -737.243341 9.967342 BFGS: 3964 15:56:37 -737.243453 9.970314 BFGS: 3965 15:56:37 -737.243746 9.974780 BFGS: 3966 15:56:37 -737.244514 9.981307 BFGS: 3967 15:56:37 -737.246525 9.989754 BFGS: 3968 15:56:37 -737.251787 9.998370 BFGS: 3969 15:56:37 -737.265537 9.998369 BFGS: 3970 15:56:37 -737.301314 9.963069 BFGS: 3971 15:56:37 -737.393470 9.821360 BFGS: 3972 15:56:37 -737.623056 9.346341 BFGS: 3973 15:56:37 -738.126663 8.162526 BFGS: 3974 15:56:37 -738.662616 6.938349 BFGS: 3975 15:56:37 -739.232038 6.215305 BFGS: 3976 15:56:37 -739.776067 5.603152 BFGS: 3977 15:56:37 -740.263124 4.586321 BFGS: 3978 15:56:37 -740.650956 3.252655 BFGS: 3979 15:56:37 -740.904060 1.638152 BFGS: 3980 15:56:37 -740.980336 0.184804 BFGS: 3981 15:56:37 -740.981992 0.071655 BFGS: 3982 15:56:37 -740.982746 0.031070 BFGS: 3983 15:56:38 -740.982799 0.014337 BFGS: 3984 15:56:38 -740.982807 0.005692 BFGS: 3985 15:56:38 -740.982808 0.001279 BFGS: 3986 15:56:38 -740.982808 0.000811 BFGS: 3987 15:56:38 -740.982808 0.000113 BFGS: 3988 15:56:38 -740.982808 0.000041 BFGS: 3989 15:56:38 -740.982808 0.000011 BFGS: 3990 15:56:38 -740.982808 0.000002 BFGS: 3991 15:56:38 -740.982808 0.000000 BFGS: 3992 15:56:38 -740.982808 0.000000 BFGS: 3993 15:56:38 -740.982808 0.000000 BFGS: 3994 15:56:38 -740.982808 0.000000 BFGS: 3995 15:56:38 -740.982808 0.000000 Minimization converged after 3995 steps. Maximum force component: 1.1884780291143962e-08 eV/Angstrom Maximum stress component: 8.22033574657142e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.96534086 0.7553123 0.89739119] [0.96534086 0.2446877 0.39739119] [0.46534086 0.2553123 0.89739119] [0.46534086 0.7446877 0.39739119] [0.73877853 0.05683946 0.39288719] [0.73877853 0.94316054 0.89288719] [0.23877853 0.55683946 0.39288719] [0.23877853 0.44316054 0.89288719] [0.75067962 0.13572456 0.68510011] [0.75067962 0.86427544 0.18510011] [0.25067962 0.63572456 0.68510011] [0.25067962 0.36427544 0.18510011] [0.60036531 0.3589767 0.10221937] [0.60036531 0.6410233 0.60221937] [0.10036531 0.8589767 0.10221937] [0.10036531 0.1410233 0.60221937] [0.47740491 0.3335793 0.51821613] [0.47740491 0.6664207 0.01821613] [0.97740491 0.8335793 0.51821613] [0.97740491 0.1664207 0.01821613] [0.38889028 0.05486634 0.21847891] [0.38889028 0.94513366 0.71847891] [0.88889028 0.55486634 0.21847891] [0.88889028 0.44513366 0.71847891]] cellpar = Cell([[3.8335387017990916, -9.279491600441614e-18, 0.03321610295371019], [-7.771535797620676e-17, 5.161308286156477, -2.39616684326342e-17], [1.4018435481388647, -5.972092991833728e-18, 4.107067493446068]]) forces = [[ 5.64662985e-11 -1.71444427e-09 -3.74517278e-09] [ 5.64662985e-11 1.71444427e-09 -3.74517278e-09] [ 5.64662985e-11 -1.71444427e-09 -3.74517278e-09] [ 5.64662985e-11 1.71444427e-09 -3.74517278e-09] [-2.68648713e-09 5.96620519e-09 6.45836365e-09] [-2.68648713e-09 -5.96620519e-09 6.45836365e-09] [-2.68648713e-09 5.96620519e-09 6.45836365e-09] [-2.68648713e-09 -5.96620519e-09 6.45836365e-09] [ 1.77037117e-09 3.19517803e-09 -2.97221248e-10] [ 1.77037117e-09 -3.19517803e-09 -2.97221248e-10] [ 1.77037117e-09 3.19517803e-09 -2.97221248e-10] [ 1.77037117e-09 -3.19517803e-09 -2.97221248e-10] [-2.86208937e-09 9.18304303e-09 -2.05235153e-09] [-2.86208937e-09 -9.18304303e-09 -2.05235153e-09] [-2.86208937e-09 9.18304303e-09 -2.05235153e-09] [-2.86208937e-09 -9.18304303e-09 -2.05235153e-09] [ 1.18847803e-08 -1.14460074e-10 -6.24492636e-09] [ 1.18847803e-08 1.14460074e-10 -6.24492636e-09] [ 1.18847803e-08 -1.14460074e-10 -6.24492636e-09] [ 1.18847803e-08 1.14460074e-10 -6.24492636e-09] [-8.16303377e-09 -1.14093142e-08 5.88131610e-09] [-8.16303377e-09 1.14093142e-08 5.88131610e-09] [-8.16303377e-09 -1.14093142e-08 5.88131610e-09] [-8.16303377e-09 1.14093142e-08 5.88131610e-09]] stress = [-8.22033575e-10 -6.45044972e-10 -1.72430483e-10 -8.99407060e-27 -3.71330261e-10 3.14081696e-27] energy per atom = -30.87428367666007 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1