element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] 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 = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 17:33:24 -231.151996 34.291874 BFGS: 1 17:33:25 -245.615385 15.786519 BFGS: 2 17:33:25 -252.556480 19.256629 BFGS: 3 17:33:25 -258.469904 12.351099 BFGS: 4 17:33:26 -264.514415 7.756932 BFGS: 5 17:33:26 -269.268387 4.637007 BFGS: 6 17:33:27 -272.671779 3.271968 BFGS: 7 17:33:27 -274.801803 3.698683 BFGS: 8 17:33:28 -276.482860 3.982501 BFGS: 9 17:33:29 -278.144986 4.218979 BFGS: 10 17:33:30 -279.837491 4.434862 BFGS: 11 17:33:31 -281.640873 4.750117 BFGS: 12 17:33:31 -283.666354 5.246181 BFGS: 13 17:33:32 -286.062403 6.514622 BFGS: 14 17:33:33 -289.011611 8.309226 BFGS: 15 17:33:34 -292.714964 10.658685 BFGS: 16 17:33:34 -297.324273 13.226783 BFGS: 17 17:33:35 -302.745911 14.683463 BFGS: 18 17:33:35 -308.128377 10.504814 BFGS: 19 17:33:35 -311.116053 13.608412 BFGS: 20 17:33:36 -313.995714 9.638362 BFGS: 21 17:33:36 -316.472351 9.817046 BFGS: 22 17:33:37 -318.745445 9.955137 BFGS: 23 17:33:37 -320.837468 10.056658 BFGS: 24 17:33:37 -322.786004 10.129010 BFGS: 25 17:33:38 -324.634619 10.179686 BFGS: 26 17:33:39 -326.425307 10.215321 BFGS: 27 17:33:40 -328.196064 10.241707 BFGS: 28 17:33:41 -329.971650 10.265290 BFGS: 29 17:33:41 -331.816108 10.307965 BFGS: 30 17:33:42 -333.839381 10.330160 BFGS: 31 17:33:42 -336.201506 10.335737 BFGS: 32 17:33:43 -339.143728 10.326280 BFGS: 33 17:33:43 -342.429073 10.297906 BFGS: 34 17:33:43 -346.283601 10.993546 BFGS: 35 17:33:43 -350.917115 12.563977 BFGS: 36 17:33:44 -356.332188 14.776531 BFGS: 37 17:33:44 -361.891224 13.019578 BFGS: 38 17:33:45 -365.408897 13.036178 BFGS: 39 17:33:45 -366.388744 12.520001 BFGS: 40 17:33:45 -367.371510 12.423668 BFGS: 41 17:33:45 -368.357015 12.503020 BFGS: 42 17:33:45 -369.345386 12.597855 BFGS: 43 17:33:45 -370.345239 12.709941 BFGS: 44 17:33:45 -371.367576 12.808075 BFGS: 45 17:33:46 -372.421222 12.900141 BFGS: 46 17:33:47 -373.522797 12.946686 BFGS: 47 17:33:47 -374.694062 12.979241 BFGS: 48 17:33:48 -375.965284 12.954129 BFGS: 49 17:33:48 -377.383908 12.855829 BFGS: 50 17:33:48 -379.016030 12.652952 BFGS: 51 17:33:48 -380.935702 12.321816 BFGS: 52 17:33:48 -383.196595 11.854856 BFGS: 53 17:33:48 -385.844166 11.494373 BFGS: 54 17:33:49 -388.967399 11.218700 BFGS: 55 17:33:49 -392.718504 10.832618 BFGS: 56 17:33:49 -397.249149 10.542369 BFGS: 57 17:33:49 -400.616491 10.631047 BFGS: 58 17:33:49 -401.684619 10.668042 BFGS: 59 17:33:49 -402.670355 10.703059 BFGS: 60 17:33:50 -403.642345 10.738283 BFGS: 61 17:33:50 -404.607865 10.773414 BFGS: 62 17:33:50 -405.569300 10.808789 BFGS: 63 17:33:51 -406.527287 10.860038 BFGS: 64 17:33:51 -407.482514 11.005776 BFGS: 65 17:33:51 -408.437060 11.159724 BFGS: 66 17:33:52 -409.392727 11.313715 BFGS: 67 17:33:53 -410.349080 11.468941 BFGS: 68 17:33:53 -411.306090 11.624509 BFGS: 69 17:33:54 -412.263478 11.779168 BFGS: 70 17:33:54 -413.221342 11.936779 BFGS: 71 17:33:55 -414.179180 12.095352 BFGS: 72 17:33:56 -415.136800 12.254966 BFGS: 73 17:33:56 -416.094004 12.415781 BFGS: 74 17:33:56 -417.050610 12.577884 BFGS: 75 17:33:57 -418.006539 12.743790 BFGS: 76 17:33:57 -418.962068 12.908513 BFGS: 77 17:33:57 -419.916452 13.075175 BFGS: 78 17:33:58 -420.869592 13.243497 BFGS: 79 17:33:58 -421.821308 13.413785 BFGS: 80 17:33:59 -422.771507 13.585851 BFGS: 81 17:33:59 -423.720038 13.759976 BFGS: 82 17:33:59 -424.666822 13.935989 BFGS: 83 17:34:00 -425.611732 14.114139 BFGS: 84 17:34:01 -426.554760 14.293727 BFGS: 85 17:34:01 -427.495921 14.476412 BFGS: 86 17:34:02 -428.435032 14.660690 BFGS: 87 17:34:02 -429.371928 14.847336 BFGS: 88 17:34:03 -430.306660 15.036046 BFGS: 89 17:34:03 -431.238722 15.227195 BFGS: 90 17:34:04 -432.168792 15.420100 BFGS: 91 17:34:05 -433.096055 15.614979 BFGS: 92 17:34:05 -434.021016 15.811186 BFGS: 93 17:34:06 -434.943751 16.011598 BFGS: 94 17:34:06 -435.863912 16.209159 BFGS: 95 17:34:07 -436.780954 16.413720 BFGS: 96 17:34:07 -437.695069 16.617084 BFGS: 97 17:34:08 -438.606568 16.825396 BFGS: 98 17:34:09 -439.516157 17.030563 BFGS: 99 17:34:09 -440.422842 17.240258 BFGS: 100 17:34:10 -441.327375 17.446724 BFGS: 101 17:34:10 -442.228692 17.659861 BFGS: 102 17:34:11 -443.128072 17.866330 BFGS: 103 17:34:11 -444.023756 18.083497 BFGS: 104 17:34:12 -444.917904 18.288414 BFGS: 105 17:34:13 -445.807721 18.510060 BFGS: 106 17:34:13 -446.696739 18.713101 BFGS: 107 17:34:14 -447.580738 18.939307 BFGS: 108 17:34:14 -448.463997 19.144913 BFGS: 109 17:34:14 -449.343055 19.366698 BFGS: 110 17:34:14 -450.220326 19.573821 BFGS: 111 17:34:14 -451.094294 19.792818 BFGS: 112 17:34:14 -451.965872 20.004039 BFGS: 113 17:34:14 -452.833977 20.220875 BFGS: 114 17:34:14 -453.699457 20.433961 BFGS: 115 17:34:14 -454.561465 20.651440 BFGS: 116 17:34:14 -455.421280 20.866270 BFGS: 117 17:34:14 -456.278174 21.080862 BFGS: 118 17:34:14 -457.132316 21.293048 BFGS: 119 17:34:14 -457.983538 21.508172 BFGS: 120 17:34:15 -458.832531 21.718740 BFGS: 121 17:34:15 -459.678560 21.932136 BFGS: 122 17:34:15 -460.522084 22.142710 BFGS: 123 17:34:15 -461.362884 22.355107 BFGS: 124 17:34:15 -462.201323 22.565387 BFGS: 125 17:34:15 -463.037299 22.777018 BFGS: 126 17:34:16 -463.871125 22.987083 BFGS: 127 17:34:16 -464.703061 23.197577 BFGS: 128 17:34:17 -465.532813 23.408588 BFGS: 129 17:34:17 -466.360963 23.620026 BFGS: 130 17:34:18 -467.187690 23.831244 BFGS: 131 17:34:18 -468.013248 24.039565 BFGS: 132 17:34:19 -468.837598 24.252524 BFGS: 133 17:34:20 -469.661435 24.465232 BFGS: 134 17:34:21 -470.484737 24.678952 BFGS: 135 17:34:21 -471.307658 24.892019 BFGS: 136 17:34:22 -472.129901 25.107229 BFGS: 137 17:34:22 -472.951902 25.322658 BFGS: 138 17:34:23 -473.773611 25.539595 BFGS: 139 17:34:23 -474.595120 25.756721 BFGS: 140 17:34:24 -475.416380 25.975415 BFGS: 141 17:34:24 -476.237579 26.196199 BFGS: 142 17:34:25 -477.059699 26.415872 BFGS: 143 17:34:25 -477.882795 26.635497 BFGS: 144 17:34:26 -478.707026 26.855830 BFGS: 145 17:34:26 -479.532095 27.074176 BFGS: 146 17:34:27 -480.358898 27.293391 BFGS: 147 17:34:27 -481.188725 27.510243 BFGS: 148 17:34:28 -482.022729 27.731589 BFGS: 149 17:34:28 -482.863840 27.943637 BFGS: 150 17:34:29 -483.715440 28.166276 BFGS: 151 17:34:29 -484.588166 28.357532 BFGS: 152 17:34:30 -485.487562 28.560071 BFGS: 153 17:34:30 -486.420183 28.692918 BFGS: 154 17:34:31 -487.382462 28.847766 BFGS: 155 17:34:31 -488.379246 28.912947 BFGS: 156 17:34:31 -489.405201 29.005483 BFGS: 157 17:34:32 -490.468574 29.007421 BFGS: 158 17:34:32 -491.563324 29.030193 BFGS: 159 17:34:33 -492.696251 28.970992 BFGS: 160 17:34:33 -493.865732 28.912129 BFGS: 161 17:34:34 -495.079478 28.780609 BFGS: 162 17:34:34 -496.334556 28.634824 BFGS: 163 17:34:35 -497.635992 28.424483 BFGS: 164 17:34:35 -498.983229 28.192593 BFGS: 165 17:34:36 -500.384747 27.898315 BFGS: 166 17:34:36 -501.842036 27.573779 BFGS: 167 17:34:36 -503.365186 27.188596 BFGS: 168 17:34:37 -504.949518 26.771851 BFGS: 169 17:34:37 -506.604029 26.299145 BFGS: 170 17:34:38 -508.333064 25.801123 BFGS: 171 17:34:38 -510.147026 25.248035 BFGS: 172 17:34:39 -512.043680 24.680313 BFGS: 173 17:34:39 -514.026002 24.071699 BFGS: 174 17:34:40 -516.092837 23.472647 BFGS: 175 17:34:40 -518.231597 22.857438 BFGS: 176 17:34:40 -520.427332 22.298936 BFGS: 177 17:34:41 -522.641730 21.761350 BFGS: 178 17:34:41 -524.855276 21.341238 BFGS: 179 17:34:42 -527.005969 20.967954 BFGS: 180 17:34:42 -529.093976 20.768282 BFGS: 181 17:34:43 -531.078994 20.594393 BFGS: 182 17:34:43 -532.991773 20.634536 BFGS: 183 17:34:43 -534.813251 20.645315 BFGS: 184 17:34:44 -536.595997 20.909572 BFGS: 185 17:34:44 -538.307413 21.077941 BFGS: 186 17:34:45 -540.022058 21.527267 BFGS: 187 17:34:45 -541.695539 21.832973 BFGS: 188 17:34:46 -543.405355 22.386857 BFGS: 189 17:34:46 -545.108006 22.793396 BFGS: 190 17:34:47 -546.843019 23.354622 BFGS: 191 17:34:47 -548.577545 23.780703 BFGS: 192 17:34:47 -550.337257 24.271068 BFGS: 193 17:34:48 -552.090967 24.651348 BFGS: 194 17:34:48 -553.824325 25.053258 BFGS: 195 17:34:49 -555.523249 25.395560 BFGS: 196 17:34:49 -557.185105 25.777308 BFGS: 197 17:34:50 -558.797527 26.174753 BFGS: 198 17:34:50 -560.359816 26.660839 BFGS: 199 17:34:50 -561.864071 27.237601 BFGS: 200 17:34:51 -563.284833 27.935990 BFGS: 201 17:34:51 -564.575848 28.719159 BFGS: 202 17:34:52 -565.665229 29.529876 BFGS: 203 17:34:52 -566.689140 30.308791 BFGS: 204 17:34:53 -567.908027 31.202620 BFGS: 205 17:34:53 -569.711930 32.364093 BFGS: 206 17:34:54 -571.358524 33.397131 BFGS: 207 17:34:54 -573.368420 34.490997 BFGS: 208 17:34:55 -575.490930 35.540726 BFGS: 209 17:34:55 -578.058000 36.626223 BFGS: 210 17:34:56 -581.059618 37.702486 BFGS: 211 17:34:56 -584.818986 38.798441 BFGS: 212 17:34:57 -589.618025 39.865650 BFGS: 213 17:34:57 -596.032671 40.852249 BFGS: 214 17:34:58 -603.604114 41.504971 BFGS: 215 17:34:58 -612.236632 41.740728 BFGS: 216 17:34:59 -621.902587 41.516141 BFGS: 217 17:34:59 -632.535311 40.824975 BFGS: 218 17:34:59 -644.016621 39.672065 BFGS: 219 17:35:00 -656.214965 38.112524 BFGS: 220 17:35:00 -668.918060 36.176694 BFGS: 221 17:35:00 -681.821272 33.905676 BFGS: 222 17:35:01 -691.903082 31.442469 BFGS: 223 17:35:01 -703.711245 31.190246 BFGS: 224 17:35:01 -715.033334 32.778213 BFGS: 225 17:35:01 -725.402808 34.304932 BFGS: 226 17:35:01 -732.073897 35.330549 BFGS: 227 17:35:01 -735.233392 35.745182 BFGS: 228 17:35:01 -737.633339 35.995231 BFGS: 229 17:35:01 -739.778226 36.168426 BFGS: 230 17:35:01 -741.810238 36.307952 BFGS: 231 17:35:02 -743.783373 36.428438 BFGS: 232 17:35:02 -745.722527 36.537040 BFGS: 233 17:35:03 -747.640890 36.637537 BFGS: 234 17:35:03 -749.545725 36.732206 BFGS: 235 17:35:04 -751.441705 36.826424 BFGS: 236 17:35:04 -753.331567 36.921203 BFGS: 237 17:35:05 -755.218085 37.007840 BFGS: 238 17:35:05 -757.101641 37.086890 BFGS: 239 17:35:05 -758.983316 37.167655 BFGS: 240 17:35:06 -760.863909 37.240257 BFGS: 241 17:35:06 -762.743505 37.312930 BFGS: 242 17:35:07 -764.622277 37.387219 BFGS: 243 17:35:07 -766.500381 37.449018 BFGS: 244 17:35:08 -768.377880 37.510999 BFGS: 245 17:35:08 -770.254781 37.568782 BFGS: 246 17:35:08 -772.130970 37.618125 BFGS: 247 17:35:09 -774.006535 37.663019 BFGS: 248 17:35:09 -775.881392 37.703216 BFGS: 249 17:35:10 -777.755431 37.738480 BFGS: 250 17:35:10 -779.628518 37.768574 BFGS: 251 17:35:11 -781.500500 37.793258 BFGS: 252 17:35:11 -783.371205 37.812292 BFGS: 253 17:35:11 -785.240440 37.825432 BFGS: 254 17:35:12 -787.107996 37.832430 BFGS: 255 17:35:12 -788.973648 37.833035 BFGS: 256 17:35:13 -790.837152 37.826992 BFGS: 257 17:35:13 -792.698250 37.814040 BFGS: 258 17:35:13 -794.556668 37.793913 BFGS: 259 17:35:14 -796.412114 37.766341 BFGS: 260 17:35:14 -798.264282 37.731046 BFGS: 261 17:35:15 -800.112853 37.687747 BFGS: 262 17:35:15 -801.957489 37.636155 BFGS: 263 17:35:16 -803.798700 37.606899 BFGS: 264 17:35:16 -805.635574 37.548884 BFGS: 265 17:35:16 -807.466834 37.470397 BFGS: 266 17:35:17 -809.292734 37.382504 BFGS: 267 17:35:17 -811.112966 37.292098 BFGS: 268 17:35:18 -812.927050 37.184168 BFGS: 269 17:35:18 -814.734903 37.081755 BFGS: 270 17:35:19 -816.535546 36.952685 BFGS: 271 17:35:19 -818.328666 36.817126 BFGS: 272 17:35:19 -820.114270 36.665584 BFGS: 273 17:35:20 -821.891558 36.506760 BFGS: 274 17:35:20 -823.659794 36.412532 BFGS: 275 17:35:21 -825.418488 36.754888 BFGS: 276 17:35:21 -827.167124 37.095363 BFGS: 277 17:35:22 -828.905176 37.433824 BFGS: 278 17:35:22 -830.632311 37.769792 BFGS: 279 17:35:23 -832.347972 38.104969 BFGS: 280 17:35:23 -834.051604 38.436786 BFGS: 281 17:35:23 -835.743027 38.766330 BFGS: 282 17:35:24 -837.421283 39.092668 BFGS: 283 17:35:24 -839.085633 39.416749 BFGS: 284 17:35:24 -840.735471 39.737553 BFGS: 285 17:35:24 -842.370402 40.055145 BFGS: 286 17:35:24 -843.989816 40.369538 BFGS: 287 17:35:24 -845.593063 40.679998 BFGS: 288 17:35:25 -847.180427 40.988537 BFGS: 289 17:35:25 -848.750779 41.290949 BFGS: 290 17:35:25 -850.303093 41.587123 BFGS: 291 17:35:25 -851.836825 41.881596 BFGS: 292 17:35:25 -853.351586 42.169308 BFGS: 293 17:35:25 -854.846252 42.453903 BFGS: 294 17:35:25 -856.320609 42.732778 BFGS: 295 17:35:25 -857.774429 43.006327 BFGS: 296 17:35:25 -859.206869 43.274067 BFGS: 297 17:35:26 -860.618864 43.535230 BFGS: 298 17:35:26 -862.007494 43.788768 BFGS: 299 17:35:27 -863.373209 44.037233 BFGS: 300 17:35:27 -864.715715 44.277994 BFGS: 301 17:35:28 -866.034623 44.511242 BFGS: 302 17:35:28 -867.330089 44.732941 BFGS: 303 17:35:28 -868.601262 44.950198 BFGS: 304 17:35:29 -869.847962 45.156662 BFGS: 305 17:35:29 -871.070036 45.353501 BFGS: 306 17:35:30 -872.267382 45.539071 BFGS: 307 17:35:30 -873.440064 45.711316 BFGS: 308 17:35:30 -874.588540 45.872672 BFGS: 309 17:35:31 -875.712436 46.023203 BFGS: 310 17:35:31 -876.812504 46.157399 BFGS: 311 17:35:32 -877.888997 46.276920 BFGS: 312 17:35:32 -878.944169 46.376846 BFGS: 313 17:35:32 -879.975758 46.463118 BFGS: 314 17:35:33 -880.986629 46.529439 BFGS: 315 17:35:33 -881.978148 46.573279 BFGS: 316 17:35:33 -882.951913 46.596054 BFGS: 317 17:35:33 -883.910089 46.590926 BFGS: 318 17:35:34 -884.855505 46.555858 BFGS: 319 17:35:34 -885.790355 46.493690 BFGS: 320 17:35:35 -886.718489 46.397767 BFGS: 321 17:35:35 -887.643970 46.263437 BFGS: 322 17:35:36 -888.571544 46.088846 BFGS: 323 17:35:36 -889.506745 45.867451 BFGS: 324 17:35:37 -890.455748 45.596610 BFGS: 325 17:35:37 -891.425751 45.266784 BFGS: 326 17:35:38 -892.424908 44.876444 BFGS: 327 17:35:38 -893.462200 44.414599 BFGS: 328 17:35:39 -894.548148 44.035341 BFGS: 329 17:35:39 -895.694335 43.892323 BFGS: 330 17:35:39 -896.913771 43.647666 BFGS: 331 17:35:40 -898.221037 43.319308 BFGS: 332 17:35:40 -899.632656 42.855717 BFGS: 333 17:35:41 -901.167247 42.285799 BFGS: 334 17:35:41 -902.846320 41.529863 BFGS: 335 17:35:42 -904.694970 40.632331 BFGS: 336 17:35:42 -906.743024 39.481235 BFGS: 337 17:35:42 -909.026860 38.123968 BFGS: 338 17:35:43 -911.296153 36.607995 BFGS: 339 17:35:43 -913.487164 35.093096 BFGS: 340 17:35:44 -915.614848 33.485172 BFGS: 341 17:35:44 -917.681321 31.878435 BFGS: 342 17:35:44 -919.687182 30.211803 BFGS: 343 17:35:45 -921.626073 28.548370 BFGS: 344 17:35:45 -923.491520 26.853226 BFGS: 345 17:35:46 -925.270791 25.165507 BFGS: 346 17:35:46 -926.956745 23.472120 BFGS: 347 17:35:47 -928.542137 21.793038 BFGS: 348 17:35:47 -930.019284 20.118908 BFGS: 349 17:35:47 -931.381903 18.462735 BFGS: 350 17:35:48 -932.621784 16.832707 BFGS: 351 17:35:48 -933.737871 15.222963 BFGS: 352 17:35:48 -934.728446 13.638569 BFGS: 353 17:35:49 -935.592500 12.081458 BFGS: 354 17:35:49 -936.330698 10.549056 BFGS: 355 17:35:49 -936.944900 9.043518 BFGS: 356 17:35:50 -937.438370 7.563016 BFGS: 357 17:35:50 -937.815994 6.104234 BFGS: 358 17:35:51 -938.085008 4.974992 BFGS: 359 17:35:51 -938.257334 5.035534 BFGS: 360 17:35:51 -938.352149 4.741186 BFGS: 361 17:35:52 -938.421409 4.127320 BFGS: 362 17:35:52 -938.559471 2.407377 BFGS: 363 17:35:52 -938.639277 1.902286 BFGS: 364 17:35:53 -938.670748 1.150938 BFGS: 365 17:35:53 -938.681821 0.780932 BFGS: 366 17:35:54 -938.691437 0.835443 BFGS: 367 17:35:54 -938.700291 0.597061 BFGS: 368 17:35:54 -938.704150 0.234677 BFGS: 369 17:35:55 -938.704864 0.145066 BFGS: 370 17:35:55 -938.705007 0.119990 BFGS: 371 17:35:55 -938.705130 0.084462 BFGS: 372 17:35:56 -938.705210 0.044755 BFGS: 373 17:35:56 -938.705235 0.028133 BFGS: 374 17:35:57 -938.705239 0.021201 BFGS: 375 17:35:57 -938.705242 0.017059 BFGS: 376 17:35:57 -938.705244 0.015466 BFGS: 377 17:35:58 -938.705246 0.015558 BFGS: 378 17:35:58 -938.705248 0.013862 BFGS: 379 17:35:58 -938.705251 0.009666 BFGS: 380 17:35:59 -938.705254 0.004747 BFGS: 381 17:35:59 -938.705255 0.004759 BFGS: 382 17:36:00 -938.705255 0.003496 BFGS: 383 17:36:00 -938.705255 0.001962 BFGS: 384 17:36:00 -938.705255 0.000964 BFGS: 385 17:36:01 -938.705255 0.000263 BFGS: 386 17:36:01 -938.705255 0.000034 BFGS: 387 17:36:02 -938.705255 0.000004 BFGS: 388 17:36:02 -938.705255 0.000000 BFGS: 389 17:36:03 -938.705255 0.000000 BFGS: 390 17:36:03 -938.705255 0.000000 BFGS: 391 17:36:03 -938.705255 0.000000 Minimization converged after 391 steps. Maximum force component: 7.559511224586303e-09 eV/Angstrom Maximum stress component: 1.2681364198228468e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.55406094e-01 3.11847937e-33 2.08622013e-32] [1.00000000e+00 5.55406094e-01 0.00000000e+00] [4.44593906e-01 4.44593906e-01 0.00000000e+00] [4.44593906e-01 2.40122911e-31 0.00000000e+00] [1.00000000e+00 4.44593906e-01 0.00000000e+00] [5.55406094e-01 5.55406094e-01 5.99841598e-33] [7.41758822e-01 2.58241178e-01 1.10846980e-34] [7.41758822e-01 4.83517644e-01 3.47683893e-34] [5.16482356e-01 2.58241178e-01 0.00000000e+00] [2.58241178e-01 7.41758822e-01 0.00000000e+00] [2.58241178e-01 5.16482356e-01 0.00000000e+00] [4.83517644e-01 7.41758822e-01 5.12380441e-34] [3.72810855e-01 6.27189145e-01 0.00000000e+00] [3.72810855e-01 7.45621710e-01 0.00000000e+00] [2.54378290e-01 6.27189145e-01 0.00000000e+00] [6.27189145e-01 3.72810855e-01 9.50897031e-35] [6.27189145e-01 2.54378290e-01 8.84228134e-35] [7.45621710e-01 3.72810855e-01 2.34660554e-34] [7.03851114e-01 2.96148886e-01 5.00000000e-01] [7.03851114e-01 4.07702227e-01 5.00000000e-01] [5.92297773e-01 2.96148886e-01 5.00000000e-01] [2.96148886e-01 7.03851114e-01 5.00000000e-01] [2.96148886e-01 5.92297773e-01 5.00000000e-01] [4.07702227e-01 7.03851114e-01 5.00000000e-01] [6.54497528e-01 1.28114326e-01 5.00000000e-01] [8.71885674e-01 5.26383202e-01 5.00000000e-01] [4.73616798e-01 3.45502472e-01 5.00000000e-01] [3.45502472e-01 8.71885674e-01 5.00000000e-01] [1.28114326e-01 4.73616798e-01 5.00000000e-01] [5.26383202e-01 6.54497528e-01 5.00000000e-01] [1.28114326e-01 6.54497528e-01 5.00000000e-01] [5.26383202e-01 8.71885674e-01 5.00000000e-01] [3.45502472e-01 4.73616798e-01 5.00000000e-01] [8.71885674e-01 3.45502472e-01 5.00000000e-01] [4.73616798e-01 1.28114326e-01 5.00000000e-01] [6.54497528e-01 5.26383202e-01 5.00000000e-01]] cellpar = Cell([[11.410034604527675, 6.374625865062402e-17, 1.9237114994522074e-35], [-5.705017302263838, 9.88137982558042, 2.5964081158699334e-35], [-2.6198022259621148e-36, 2.1683142187606676e-36, 2.131538406720485]]) forces = [[ 7.55951122e-09 4.21611724e-26 -4.93236280e-29] [-3.77975561e-09 6.54672876e-09 1.79358647e-29] [-3.77975561e-09 -6.54672876e-09 2.24198309e-29] [-7.55951122e-09 -4.21507790e-26 3.13877633e-29] [ 3.77975561e-09 -6.54672876e-09 -2.24198309e-29] [ 3.77975561e-09 6.54672876e-09 2.99472317e-44] [-6.53794887e-09 3.77468654e-09 -3.58717294e-29] [-3.16419793e-25 -7.54937308e-09 -8.96793236e-30] [ 6.53794887e-09 3.77468654e-09 7.17434589e-29] [ 6.53794887e-09 -3.77468654e-09 -2.56970070e-45] [ 3.16419793e-25 7.54937308e-09 -8.96793236e-30] [-6.53794887e-09 -3.77468654e-09 -3.58717294e-29] [-2.68153268e-09 1.54818361e-09 -1.79358647e-29] [-5.02592640e-26 -3.09636723e-09 -1.11499526e-44] [ 2.68153268e-09 1.54818361e-09 8.96793236e-30] [ 2.68153268e-09 -1.54818361e-09 8.96793236e-30] [-3.63331042e-25 3.09636723e-09 -1.79358647e-29] [-2.68153268e-09 -1.54818361e-09 -8.96793236e-30] [-5.84865611e-10 3.37672318e-10 -2.69037971e-29] [-8.27636475e-26 -6.75344636e-10 3.58717294e-29] [ 5.84865611e-10 3.37672318e-10 2.69037971e-29] [ 5.84865611e-10 -3.37672318e-10 2.69037971e-29] [ 1.34462436e-25 6.75344636e-10 -4.48396618e-29] [-5.84865611e-10 -3.37672318e-10 5.38075941e-29] [-2.62226058e-09 -6.02922556e-09 -2.98876156e-09] [ 6.53259278e-09 7.43668504e-10 -2.98876156e-09] [-3.91033221e-09 5.28555705e-09 -2.98876156e-09] [ 2.62226058e-09 6.02922556e-09 -2.98876156e-09] [-6.53259278e-09 -7.43668504e-10 -2.98876156e-09] [ 3.91033221e-09 -5.28555705e-09 -2.98876156e-09] [-3.91033221e-09 -5.28555705e-09 2.98876156e-09] [-2.62226058e-09 6.02922556e-09 2.98876156e-09] [ 6.53259278e-09 -7.43668504e-10 2.98876156e-09] [ 3.91033221e-09 5.28555705e-09 2.98876156e-09] [ 2.62226058e-09 -6.02922556e-09 2.98876156e-09] [-6.53259278e-09 7.43668504e-10 2.98876156e-09]] stress = [ 8.43847177e-11 8.43847177e-11 -1.26813642e-10 -2.18477376e-32 -5.40591309e-33 -4.35092031e-26] energy per atom = -26.07514598019192 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 17:36:07 -225.655354 56.858501 BFGS: 1 17:36:07 -245.798089 27.511836 BFGS: 2 17:36:07 -257.126006 24.433592 BFGS: 3 17:36:07 -262.818863 20.666921 BFGS: 4 17:36:08 -267.875698 18.525074 BFGS: 5 17:36:08 -272.934718 16.820921 BFGS: 6 17:36:09 -278.084969 15.773685 BFGS: 7 17:36:09 -283.493924 15.524605 BFGS: 8 17:36:09 -289.367574 16.090590 BFGS: 9 17:36:10 -295.850496 17.044446 BFGS: 10 17:36:10 -302.769531 16.618820 BFGS: 11 17:36:11 -309.003338 8.975314 BFGS: 12 17:36:11 -310.582761 23.884950 BFGS: 13 17:36:12 -312.321353 7.221083 BFGS: 14 17:36:12 -313.688520 7.152303 BFGS: 15 17:36:13 -314.713219 7.222265 BFGS: 16 17:36:13 -316.700431 6.929582 BFGS: 17 17:36:13 -318.863016 6.509555 BFGS: 18 17:36:14 -321.727730 6.221696 BFGS: 19 17:36:14 -324.664952 7.324967 BFGS: 20 17:36:15 -327.118447 8.155200 BFGS: 21 17:36:15 -330.344513 9.550407 BFGS: 22 17:36:15 -333.803761 15.499213 BFGS: 23 17:36:16 -336.558893 29.754062 BFGS: 24 17:36:16 -340.886557 8.298177 BFGS: 25 17:36:16 -344.181219 7.019761 BFGS: 26 17:36:17 -347.402046 6.653105 BFGS: 27 17:36:17 -350.641156 6.909040 BFGS: 28 17:36:17 -353.952575 8.175411 BFGS: 29 17:36:17 -357.220581 9.805967 BFGS: 30 17:36:18 -360.596509 11.827935 BFGS: 31 17:36:18 -364.279729 14.102959 BFGS: 32 17:36:18 -368.512026 15.769950 BFGS: 33 17:36:19 -372.751475 14.335150 BFGS: 34 17:36:19 -374.865271 14.200217 BFGS: 35 17:36:19 -376.226105 12.480323 BFGS: 36 17:36:20 -377.142197 11.685321 BFGS: 37 17:36:20 -377.793805 10.899662 BFGS: 38 17:36:21 -378.343480 10.430274 BFGS: 39 17:36:21 -378.833523 10.050011 BFGS: 40 17:36:21 -379.294439 9.741703 BFGS: 41 17:36:22 -379.736150 9.471804 BFGS: 42 17:36:22 -380.164401 9.227190 BFGS: 43 17:36:22 -380.581963 8.998324 BFGS: 44 17:36:23 -380.990455 8.779568 BFGS: 45 17:36:23 -381.390830 8.567158 BFGS: 46 17:36:23 -381.783705 8.358655 BFGS: 47 17:36:24 -382.169514 8.152465 BFGS: 48 17:36:24 -382.548604 7.945458 BFGS: 49 17:36:25 -382.921426 7.741523 BFGS: 50 17:36:25 -383.287782 7.560058 BFGS: 51 17:36:25 -383.648481 7.385242 BFGS: 52 17:36:26 -384.003734 7.209793 BFGS: 53 17:36:26 -384.353773 7.034939 BFGS: 54 17:36:27 -384.698863 6.860716 BFGS: 55 17:36:27 -385.039287 6.687262 BFGS: 56 17:36:27 -385.375343 6.514699 BFGS: 57 17:36:28 -385.707342 6.343162 BFGS: 58 17:36:28 -386.035604 6.172783 BFGS: 59 17:36:29 -386.360454 6.003681 BFGS: 60 17:36:29 -386.682223 5.835954 BFGS: 61 17:36:29 -387.001238 5.669676 BFGS: 62 17:36:30 -387.317954 5.504891 BFGS: 63 17:36:30 -387.632857 5.344711 BFGS: 64 17:36:31 -387.946092 5.182631 BFGS: 65 17:36:31 -388.257888 5.088719 BFGS: 66 17:36:31 -388.568496 5.108394 BFGS: 67 17:36:32 -388.878158 5.129025 BFGS: 68 17:36:32 -389.187115 5.150534 BFGS: 69 17:36:33 -389.495611 5.172816 BFGS: 70 17:36:33 -389.803981 5.195636 BFGS: 71 17:36:33 -390.112555 5.231740 BFGS: 72 17:36:34 -390.421763 5.255615 BFGS: 73 17:36:34 -390.730734 5.280521 BFGS: 74 17:36:35 -391.039799 5.306119 BFGS: 75 17:36:35 -391.349017 5.332594 BFGS: 76 17:36:35 -391.658503 5.359951 BFGS: 77 17:36:36 -391.968423 5.392164 BFGS: 78 17:36:36 -392.279201 5.421306 BFGS: 79 17:36:36 -392.590470 5.451676 BFGS: 80 17:36:37 -392.902467 5.483119 BFGS: 81 17:36:37 -393.215304 5.515747 BFGS: 82 17:36:38 -393.529126 5.549577 BFGS: 83 17:36:38 -393.844065 5.584659 BFGS: 84 17:36:38 -394.160259 5.621029 BFGS: 85 17:36:39 -394.477846 5.658726 BFGS: 86 17:36:39 -394.796981 5.703191 BFGS: 87 17:36:39 -395.118088 5.743585 BFGS: 88 17:36:40 -395.440963 5.785448 BFGS: 89 17:36:40 -395.765779 5.828772 BFGS: 90 17:36:40 -396.092672 5.873592 BFGS: 91 17:36:41 -396.421784 5.919922 BFGS: 92 17:36:41 -396.753251 5.967783 BFGS: 93 17:36:42 -397.087207 6.017189 BFGS: 94 17:36:42 -397.423784 6.068156 BFGS: 95 17:36:42 -397.763111 6.120694 BFGS: 96 17:36:42 -398.105796 6.186196 BFGS: 97 17:36:43 -398.451295 6.241879 BFGS: 98 17:36:43 -398.800021 6.299012 BFGS: 99 17:36:43 -399.152009 6.357836 BFGS: 100 17:36:44 -399.507623 6.428872 BFGS: 101 17:36:44 -399.867033 6.491077 BFGS: 102 17:36:44 -400.230054 6.554788 BFGS: 103 17:36:44 -400.596754 6.620080 BFGS: 104 17:36:44 -400.967240 6.686916 BFGS: 105 17:36:45 -401.341598 6.755298 BFGS: 106 17:36:45 -401.719919 6.825206 BFGS: 107 17:36:45 -402.102288 6.896626 BFGS: 108 17:36:45 -402.488786 6.969537 BFGS: 109 17:36:45 -402.879490 7.043917 BFGS: 110 17:36:45 -403.274471 7.119741 BFGS: 111 17:36:45 -403.673932 7.199393 BFGS: 112 17:36:45 -404.077950 7.278065 BFGS: 113 17:36:45 -404.486421 7.358105 BFGS: 114 17:36:46 -404.899404 7.439474 BFGS: 115 17:36:46 -405.316956 7.522143 BFGS: 116 17:36:46 -405.739663 7.623312 BFGS: 117 17:36:46 -406.167327 7.720578 BFGS: 118 17:36:46 -406.600079 7.807006 BFGS: 119 17:36:46 -407.037661 7.894557 BFGS: 120 17:36:46 -407.480256 7.983302 BFGS: 121 17:36:47 -407.928664 8.073781 BFGS: 122 17:36:47 -408.381592 8.165353 BFGS: 123 17:36:47 -408.839257 8.257757 BFGS: 124 17:36:47 -409.301819 8.351107 BFGS: 125 17:36:47 -409.769883 8.445642 BFGS: 126 17:36:47 -410.242668 8.541094 BFGS: 127 17:36:47 -410.720338 8.640802 BFGS: 128 17:36:47 -411.203130 8.737949 BFGS: 129 17:36:48 -411.690848 8.835883 BFGS: 130 17:36:48 -412.183520 8.934604 BFGS: 131 17:36:48 -412.681177 9.034088 BFGS: 132 17:36:49 -413.183836 9.134317 BFGS: 133 17:36:49 -413.691516 9.235270 BFGS: 134 17:36:49 -414.204230 9.336925 BFGS: 135 17:36:50 -414.721991 9.439262 BFGS: 136 17:36:50 -415.244926 9.542333 BFGS: 137 17:36:50 -415.773437 9.646185 BFGS: 138 17:36:51 -416.306937 9.750675 BFGS: 139 17:36:51 -416.845499 9.855703 BFGS: 140 17:36:51 -417.389248 9.969638 BFGS: 141 17:36:52 -417.938220 10.075746 BFGS: 142 17:36:52 -418.492356 10.182378 BFGS: 143 17:36:52 -419.051638 10.289591 BFGS: 144 17:36:52 -419.616189 10.400707 BFGS: 145 17:36:53 -420.186075 10.509105 BFGS: 146 17:36:53 -420.761133 10.618006 BFGS: 147 17:36:54 -421.341430 10.729119 BFGS: 148 17:36:54 -421.926959 10.838862 BFGS: 149 17:36:54 -422.517738 10.949123 BFGS: 150 17:36:55 -423.114002 11.068153 BFGS: 151 17:36:55 -423.715564 11.179460 BFGS: 152 17:36:55 -424.322485 11.291209 BFGS: 153 17:36:56 -424.934721 11.403478 BFGS: 154 17:36:56 -425.552295 11.516215 BFGS: 155 17:36:56 -426.175211 11.629435 BFGS: 156 17:36:56 -426.803496 11.743189 BFGS: 157 17:36:57 -427.437282 11.857387 BFGS: 158 17:36:57 -428.076476 11.972057 BFGS: 159 17:36:57 -428.721093 12.087195 BFGS: 160 17:36:58 -429.371229 12.206031 BFGS: 161 17:36:58 -430.026993 12.322145 BFGS: 162 17:36:58 -430.688214 12.438741 BFGS: 163 17:36:59 -431.354942 12.555793 BFGS: 164 17:36:59 -432.027200 12.673318 BFGS: 165 17:36:59 -432.705287 12.815754 BFGS: 166 17:37:00 -433.389823 12.934619 BFGS: 167 17:37:00 -434.080049 13.053781 BFGS: 168 17:37:01 -434.776029 13.176671 BFGS: 169 17:37:01 -435.477666 13.296712 BFGS: 170 17:37:01 -436.185032 13.417290 BFGS: 171 17:37:02 -436.898155 13.538382 BFGS: 172 17:37:02 -437.617051 13.660003 BFGS: 173 17:37:02 -438.341750 13.782138 BFGS: 174 17:37:03 -439.072337 13.912742 BFGS: 175 17:37:03 -439.808947 14.035970 BFGS: 176 17:37:03 -440.551541 14.159625 BFGS: 177 17:37:04 -441.300054 14.283880 BFGS: 178 17:37:04 -442.054539 14.408644 BFGS: 179 17:37:04 -442.815005 14.533970 BFGS: 180 17:37:05 -443.581491 14.659836 BFGS: 181 17:37:05 -444.354022 14.786260 BFGS: 182 17:37:06 -445.132634 14.913239 BFGS: 183 17:37:06 -445.917358 15.040780 BFGS: 184 17:37:06 -446.708227 15.168887 BFGS: 185 17:37:07 -447.505423 15.303836 BFGS: 186 17:37:07 -448.309171 15.433139 BFGS: 187 17:37:08 -449.119138 15.563078 BFGS: 188 17:37:08 -449.935372 15.693597 BFGS: 189 17:37:08 -450.757918 15.824689 BFGS: 190 17:37:09 -451.586808 15.956369 BFGS: 191 17:37:09 -452.422081 16.088639 BFGS: 192 17:37:09 -453.263769 16.221507 BFGS: 193 17:37:10 -454.111911 16.354974 BFGS: 194 17:37:10 -454.966540 16.489046 BFGS: 195 17:37:11 -455.827692 16.623726 BFGS: 196 17:37:11 -456.695402 16.759019 BFGS: 197 17:37:11 -457.569708 16.894925 BFGS: 198 17:37:12 -458.450643 17.031450 BFGS: 199 17:37:12 -459.338245 17.168596 BFGS: 200 17:37:12 -460.232549 17.306364 BFGS: 201 17:37:13 -461.133592 17.444758 BFGS: 202 17:37:13 -462.041409 17.583779 BFGS: 203 17:37:14 -462.956037 17.723429 BFGS: 204 17:37:14 -463.877512 17.863708 BFGS: 205 17:37:14 -464.805869 18.004619 BFGS: 206 17:37:15 -465.741146 18.146160 BFGS: 207 17:37:15 -466.683378 18.288334 BFGS: 208 17:37:16 -467.632601 18.431139 BFGS: 209 17:37:16 -468.588852 18.574575 BFGS: 210 17:37:16 -469.552517 18.738842 BFGS: 211 17:37:17 -470.524533 18.893987 BFGS: 212 17:37:17 -471.503740 19.048767 BFGS: 213 17:37:18 -472.489528 19.197824 BFGS: 214 17:37:18 -473.483320 19.348429 BFGS: 215 17:37:19 -474.484539 19.496219 BFGS: 216 17:37:19 -475.493279 19.644291 BFGS: 217 17:37:20 -476.509326 19.793202 BFGS: 218 17:37:20 -477.532803 19.942611 BFGS: 219 17:37:21 -478.563879 20.101346 BFGS: 220 17:37:21 -479.602804 20.252018 BFGS: 221 17:37:22 -480.649206 20.403691 BFGS: 222 17:37:22 -481.703226 20.555643 BFGS: 223 17:37:23 -482.764789 20.708238 BFGS: 224 17:37:23 -483.834092 20.865343 BFGS: 225 17:37:24 -484.910978 21.019108 BFGS: 226 17:37:24 -485.995747 21.180748 BFGS: 227 17:37:25 -487.087875 21.335527 BFGS: 228 17:37:25 -488.188022 21.500417 BFGS: 229 17:37:26 -489.296704 21.667367 BFGS: 230 17:37:26 -490.413488 21.823640 BFGS: 231 17:37:27 -491.537959 21.980876 BFGS: 232 17:37:27 -492.670586 22.151102 BFGS: 233 17:37:27 -493.811451 22.313259 BFGS: 234 17:37:28 -494.960449 22.471681 BFGS: 235 17:37:28 -496.117361 22.630784 BFGS: 236 17:37:29 -497.282249 22.790235 BFGS: 237 17:37:29 -498.455083 22.950148 BFGS: 238 17:37:30 -499.635913 23.110408 BFGS: 239 17:37:30 -500.824737 23.271061 BFGS: 240 17:37:31 -502.021592 23.432028 BFGS: 241 17:37:31 -503.226485 23.593327 BFGS: 242 17:37:32 -504.439444 23.754896 BFGS: 243 17:37:32 -505.660477 23.916733 BFGS: 244 17:37:33 -506.889607 24.078788 BFGS: 245 17:37:33 -508.126842 24.241047 BFGS: 246 17:37:34 -509.372342 24.407276 BFGS: 247 17:37:34 -510.626308 24.579067 BFGS: 248 17:37:35 -511.888531 24.741853 BFGS: 249 17:37:35 -513.158923 24.904701 BFGS: 250 17:37:35 -514.437476 25.067588 BFGS: 251 17:37:36 -515.724197 25.230451 BFGS: 252 17:37:36 -517.019526 25.402544 BFGS: 253 17:37:36 -518.323086 25.565448 BFGS: 254 17:37:37 -519.634963 25.739306 BFGS: 255 17:37:37 -520.955251 25.901892 BFGS: 256 17:37:37 -522.283770 26.064189 BFGS: 257 17:37:38 -523.620433 26.226269 BFGS: 258 17:37:38 -524.965258 26.387948 BFGS: 259 17:37:38 -526.318441 26.558341 BFGS: 260 17:37:39 -527.679393 26.726347 BFGS: 261 17:37:39 -529.049353 26.885839 BFGS: 262 17:37:39 -530.427426 27.054353 BFGS: 263 17:37:40 -531.814043 27.213039 BFGS: 264 17:37:40 -533.208543 27.371720 BFGS: 265 17:37:40 -534.611249 27.530469 BFGS: 266 17:37:41 -536.022256 27.687519 BFGS: 267 17:37:41 -537.441183 27.843202 BFGS: 268 17:37:42 -538.867796 27.998208 BFGS: 269 17:37:42 -540.302301 28.151757 BFGS: 270 17:37:42 -541.744434 28.304414 BFGS: 271 17:37:43 -543.194339 28.455487 BFGS: 272 17:37:43 -544.651834 28.606974 BFGS: 273 17:37:43 -546.117180 28.757604 BFGS: 274 17:37:44 -547.589990 28.904419 BFGS: 275 17:37:44 -549.070295 29.049242 BFGS: 276 17:37:44 -550.557830 29.192500 BFGS: 277 17:37:45 -552.052672 29.333587 BFGS: 278 17:37:45 -553.554571 29.472835 BFGS: 279 17:37:45 -555.063579 29.609685 BFGS: 280 17:37:45 -556.579455 29.745840 BFGS: 281 17:37:45 -558.102325 29.877841 BFGS: 282 17:37:45 -559.631877 30.007373 BFGS: 283 17:37:45 -561.168421 30.144712 BFGS: 284 17:37:45 -562.711390 30.268771 BFGS: 285 17:37:46 -564.260791 30.389539 BFGS: 286 17:37:46 -565.816299 30.507268 BFGS: 287 17:37:46 -567.377871 30.621442 BFGS: 288 17:37:46 -568.945231 30.732170 BFGS: 289 17:37:46 -570.518757 30.847498 BFGS: 290 17:37:46 -572.098171 30.955523 BFGS: 291 17:37:46 -573.683225 31.056643 BFGS: 292 17:37:46 -575.273538 31.151067 BFGS: 293 17:37:46 -576.868828 31.240688 BFGS: 294 17:37:46 -578.468677 31.325744 BFGS: 295 17:37:46 -580.073072 31.405496 BFGS: 296 17:37:46 -581.681552 31.480192 BFGS: 297 17:37:46 -583.294097 31.549067 BFGS: 298 17:37:46 -584.910734 31.631148 BFGS: 299 17:37:46 -586.530773 31.729269 BFGS: 300 17:37:46 -588.155873 31.784003 BFGS: 301 17:37:46 -589.784167 31.828488 BFGS: 302 17:37:46 -591.415160 31.871023 BFGS: 303 17:37:46 -593.049028 31.913864 BFGS: 304 17:37:46 -594.684906 31.936871 BFGS: 305 17:37:46 -596.322399 31.951772 BFGS: 306 17:37:46 -597.961101 31.963256 BFGS: 307 17:37:46 -599.600925 31.961206 BFGS: 308 17:37:47 -601.241065 31.950248 BFGS: 309 17:37:47 -602.881409 31.929589 BFGS: 310 17:37:47 -604.521258 31.899224 BFGS: 311 17:37:47 -606.160462 31.858311 BFGS: 312 17:37:47 -607.798772 31.830718 BFGS: 313 17:37:47 -609.435965 31.768075 BFGS: 314 17:37:47 -611.070838 31.693812 BFGS: 315 17:37:47 -612.703721 31.643650 BFGS: 316 17:37:47 -614.334960 31.560904 BFGS: 317 17:37:47 -615.962767 31.448956 BFGS: 318 17:37:47 -617.586066 31.333312 BFGS: 319 17:37:47 -619.206198 31.193101 BFGS: 320 17:37:47 -620.819733 31.038083 BFGS: 321 17:37:47 -622.427194 30.867203 BFGS: 322 17:37:47 -624.027393 30.688434 BFGS: 323 17:37:47 -625.620943 30.484528 BFGS: 324 17:37:47 -627.205327 30.263589 BFGS: 325 17:37:47 -628.781174 30.028105 BFGS: 326 17:37:47 -630.346374 29.770492 BFGS: 327 17:37:47 -631.901594 29.502990 BFGS: 328 17:37:47 -633.444493 29.202765 BFGS: 329 17:37:47 -634.975119 28.881200 BFGS: 330 17:37:47 -636.491280 28.536686 BFGS: 331 17:37:47 -637.993260 28.169206 BFGS: 332 17:37:47 -639.478713 27.776628 BFGS: 333 17:37:47 -640.947926 27.359345 BFGS: 334 17:37:48 -642.398403 26.914656 BFGS: 335 17:37:48 -643.830410 26.443397 BFGS: 336 17:37:48 -645.241324 25.942239 BFGS: 337 17:37:48 -646.631359 25.412492 BFGS: 338 17:37:48 -647.997786 24.850164 BFGS: 339 17:37:48 -649.341668 24.274136 BFGS: 340 17:37:48 -650.659806 23.650069 BFGS: 341 17:37:48 -651.951795 22.988409 BFGS: 342 17:37:48 -653.215188 22.295794 BFGS: 343 17:37:48 -654.450126 21.568924 BFGS: 344 17:37:48 -655.653703 20.805393 BFGS: 345 17:37:49 -656.825726 20.016019 BFGS: 346 17:37:49 -657.962740 19.155352 BFGS: 347 17:37:49 -659.064152 18.253930 BFGS: 348 17:37:50 -660.127478 17.310510 BFGS: 349 17:37:50 -661.151836 16.312423 BFGS: 350 17:37:50 -662.134307 15.262248 BFGS: 351 17:37:51 -663.073763 14.162035 BFGS: 352 17:37:51 -663.967655 13.005130 BFGS: 353 17:37:51 -664.814861 11.794122 BFGS: 354 17:37:52 -665.612910 10.521752 BFGS: 355 17:37:52 -666.360766 9.192733 BFGS: 356 17:37:52 -667.056393 7.795163 BFGS: 357 17:37:52 -667.698611 6.334256 BFGS: 358 17:37:53 -668.286178 4.808652 BFGS: 359 17:37:53 -668.818893 3.214574 BFGS: 360 17:37:53 -669.267778 2.193496 BFGS: 361 17:37:54 -669.630883 2.126121 BFGS: 362 17:37:54 -669.927615 2.047490 BFGS: 363 17:37:54 -670.176398 2.208024 BFGS: 364 17:37:55 -670.391637 3.204605 BFGS: 365 17:37:55 -670.585389 4.042050 BFGS: 366 17:37:55 -670.766808 4.723692 BFGS: 367 17:37:55 -670.940318 5.272071 BFGS: 368 17:37:56 -671.110043 5.685662 BFGS: 369 17:37:56 -671.277626 5.972854 BFGS: 370 17:37:56 -671.443868 6.136949 BFGS: 371 17:37:57 -671.608720 6.183131 BFGS: 372 17:37:57 -671.771612 6.110258 BFGS: 373 17:37:57 -671.931695 5.904077 BFGS: 374 17:37:58 -672.086482 5.596620 BFGS: 375 17:37:58 -672.234869 5.144176 BFGS: 376 17:37:58 -672.373502 4.540777 BFGS: 377 17:37:59 -672.498868 3.747054 BFGS: 378 17:37:59 -672.605116 2.683937 BFGS: 379 17:37:59 -672.678792 1.115552 BFGS: 380 17:37:59 -672.695648 1.050333 BFGS: 381 17:38:00 -672.706823 1.032085 BFGS: 382 17:38:00 -672.709570 1.025653 BFGS: 383 17:38:00 -672.710574 1.030264 BFGS: 384 17:38:01 -672.711971 1.032609 BFGS: 385 17:38:01 -672.717069 1.043553 BFGS: 386 17:38:01 -672.732218 1.072417 BFGS: 387 17:38:01 -672.771899 1.142354 BFGS: 388 17:38:02 -672.887697 1.746454 BFGS: 389 17:38:02 -673.182512 3.234772 BFGS: 390 17:38:02 -673.519841 4.493296 BFGS: 391 17:38:02 -673.841708 5.807477 BFGS: 392 17:38:03 -674.375256 5.535490 BFGS: 393 17:38:03 -674.775336 5.935172 BFGS: 394 17:38:03 -675.189845 6.259147 BFGS: 395 17:38:03 -675.609274 6.485552 BFGS: 396 17:38:04 -676.031058 6.612767 BFGS: 397 17:38:04 -676.467170 6.456866 BFGS: 398 17:38:04 -676.906908 5.968491 BFGS: 399 17:38:05 -677.357843 5.044710 BFGS: 400 17:38:05 -677.793068 5.510121 BFGS: 401 17:38:05 -678.115869 5.848830 BFGS: 402 17:38:05 -678.566404 5.679634 BFGS: 403 17:38:06 -678.966129 5.202555 BFGS: 404 17:38:06 -679.385961 4.664516 BFGS: 405 17:38:06 -679.761849 4.415408 BFGS: 406 17:38:06 -680.125978 4.157961 BFGS: 407 17:38:07 -680.453987 4.023445 BFGS: 408 17:38:07 -680.758209 3.783767 BFGS: 409 17:38:07 -681.037933 3.586345 BFGS: 410 17:38:08 -681.300011 3.345876 BFGS: 411 17:38:08 -681.546823 3.231200 BFGS: 412 17:38:08 -681.781381 3.531915 BFGS: 413 17:38:08 -682.006606 3.800039 BFGS: 414 17:38:09 -682.223098 4.015986 BFGS: 415 17:38:09 -682.432435 4.187060 BFGS: 416 17:38:09 -682.634797 4.302348 BFGS: 417 17:38:10 -682.830828 4.367561 BFGS: 418 17:38:10 -683.020062 4.373962 BFGS: 419 17:38:10 -683.202898 4.324808 BFGS: 420 17:38:10 -683.377423 4.220788 BFGS: 421 17:38:10 -683.544059 4.062001 BFGS: 422 17:38:10 -683.700978 3.834969 BFGS: 423 17:38:10 -683.847654 3.556566 BFGS: 424 17:38:10 -683.981366 3.195681 BFGS: 425 17:38:10 -684.102026 2.798416 BFGS: 426 17:38:10 -684.204760 2.278316 BFGS: 427 17:38:10 -684.290308 1.797451 BFGS: 428 17:38:10 -684.347654 1.317318 BFGS: 429 17:38:11 -684.377431 0.784993 BFGS: 430 17:38:11 -684.393735 0.662269 BFGS: 431 17:38:11 -684.411002 0.398137 BFGS: 432 17:38:11 -684.414237 0.211963 BFGS: 433 17:38:11 -684.414663 0.118087 BFGS: 434 17:38:11 -684.414862 0.047707 BFGS: 435 17:38:11 -684.414938 0.012460 BFGS: 436 17:38:11 -684.414949 0.009044 BFGS: 437 17:38:11 -684.414949 0.003460 BFGS: 438 17:38:11 -684.414949 0.000111 BFGS: 439 17:38:11 -684.414949 0.000045 BFGS: 440 17:38:11 -684.414949 0.000012 BFGS: 441 17:38:11 -684.414949 0.000004 BFGS: 442 17:38:11 -684.414949 0.000001 BFGS: 443 17:38:12 -684.414949 0.000000 BFGS: 444 17:38:12 -684.414949 0.000000 BFGS: 445 17:38:12 -684.414949 0.000000 BFGS: 446 17:38:12 -684.414949 0.000000 Minimization converged after 446 steps. Maximum force component: 6.268258250079366e-09 eV/Angstrom Maximum stress component: 5.115603531136157e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.54856432e-01 8.56843911e-33 0.00000000e+00] [1.00000000e+00 5.54856432e-01 0.00000000e+00] [4.45143568e-01 4.45143568e-01 0.00000000e+00] [4.45143568e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 4.45143568e-01 0.00000000e+00] [5.54856432e-01 5.54856432e-01 3.43707029e-33] [6.29285155e-01 3.70714845e-01 6.67085299e-34] [6.29285155e-01 2.58570311e-01 0.00000000e+00] [7.41429689e-01 3.70714845e-01 1.08733931e-33] [3.70714845e-01 6.29285155e-01 1.38011172e-33] [3.70714845e-01 7.41429689e-01 0.00000000e+00] [2.58570311e-01 6.29285155e-01 1.05720415e-33] [1.66356718e-01 8.33643282e-01 0.00000000e+00] [1.66356718e-01 3.32713436e-01 0.00000000e+00] [6.67286564e-01 8.33643282e-01 1.17563834e-34] [8.33643282e-01 1.66356718e-01 0.00000000e+00] [8.33643282e-01 6.67286564e-01 3.10947912e-35] [3.32713436e-01 1.66356718e-01 0.00000000e+00] [5.30708225e-01 4.69291775e-01 5.00000000e-01] [5.30708225e-01 6.14164492e-02 5.00000000e-01] [9.38583551e-01 4.69291775e-01 5.00000000e-01] [4.69291775e-01 5.30708225e-01 5.00000000e-01] [4.69291775e-01 9.38583551e-01 5.00000000e-01] [6.14164492e-02 5.30708225e-01 5.00000000e-01] [5.31246262e-01 8.46093254e-01 2.49793214e-01] [1.53906746e-01 6.85153007e-01 2.49793214e-01] [3.14846993e-01 4.68753738e-01 2.49793214e-01] [4.68753738e-01 1.53906746e-01 2.49793214e-01] [8.46093254e-01 3.14846993e-01 2.49793214e-01] [6.85153007e-01 5.31246262e-01 2.49793214e-01] [8.46093254e-01 5.31246262e-01 7.50206786e-01] [6.85153007e-01 1.53906746e-01 7.50206786e-01] [4.68753738e-01 3.14846993e-01 7.50206786e-01] [1.53906746e-01 4.68753738e-01 7.50206786e-01] [3.14846993e-01 8.46093254e-01 7.50206786e-01] [5.31246262e-01 6.85153007e-01 7.50206786e-01]] cellpar = Cell([[11.627494776423353, 3.573805430608716e-17, 1.5695535597439767e-35], [-5.813747388211676, 10.069705858753633, -6.492872125622429e-35], [-4.355520670962725e-37, -1.0898014047227027e-35, 2.0246270811200104]]) forces = [[ 3.18892121e-09 9.74845232e-27 5.11087729e-29] [-1.59446060e-09 2.76168678e-09 -1.70362576e-29] [-1.59446060e-09 -2.76168678e-09 8.51812881e-30] [-3.18892121e-09 -9.88614134e-27 -6.81450305e-29] [ 1.59446060e-09 -2.76168678e-09 1.78071528e-44] [ 1.59446060e-09 2.76168678e-09 1.70362576e-29] [ 5.42847088e-09 -3.13412913e-09 2.50937649e-44] [ 1.91667196e-25 6.26825825e-09 -2.12953220e-29] [-5.42847088e-09 -3.13412913e-09 -1.70362576e-29] [-5.42847088e-09 3.13412913e-09 -8.51812881e-30] [ 6.35513417e-25 -6.26825825e-09 1.70362576e-29] [ 5.42847088e-09 3.13412913e-09 -1.04383710e-44] [ 3.76930325e-10 -2.17620824e-10 1.70362576e-29] [-6.79886990e-26 4.35241649e-10 8.51812881e-30] [-3.76930325e-10 -2.17620824e-10 7.24796847e-46] [-3.76930325e-10 2.17620824e-10 -1.74240613e-45] [-2.12805512e-26 -4.35241649e-10 4.25906441e-30] [ 3.76930325e-10 2.17620824e-10 -7.24796847e-46] [-1.37001839e-09 7.90980487e-10 -6.33307615e-45] [-4.82995090e-26 -1.58196097e-09 -5.11087729e-29] [ 1.37001839e-09 7.90980487e-10 -6.81450305e-29] [ 1.37001839e-09 -7.90980487e-10 1.10735675e-28] [-1.58495644e-25 1.58196097e-09 -7.66631593e-29] [-1.37001839e-09 -7.90980487e-10 2.63439937e-45] [ 6.98283163e-10 1.29738678e-10 -2.28728399e-10] [-4.61498572e-10 5.39861619e-10 -2.28728399e-10] [-2.36784591e-10 -6.69600297e-10 -2.28728399e-10] [-6.98283163e-10 -1.29738678e-10 -2.28728399e-10] [ 4.61498572e-10 -5.39861619e-10 -2.28728399e-10] [ 2.36784591e-10 6.69600297e-10 -2.28728399e-10] [-2.36784591e-10 6.69600297e-10 2.28728399e-10] [ 6.98283163e-10 -1.29738678e-10 2.28728399e-10] [-4.61498572e-10 -5.39861619e-10 2.28728399e-10] [ 2.36784591e-10 -6.69600297e-10 2.28728399e-10] [-6.98283163e-10 1.29738678e-10 2.28728399e-10] [ 4.61498572e-10 5.39861619e-10 2.28728399e-10]] stress = [ 5.11560353e-11 5.11560353e-11 9.47553662e-12 -3.30184983e-30 -1.88277683e-46 1.57065254e-26] energy per atom = -19.011526370284912 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_177_j2lm_n, while relaxed is A2B_hP36_191_j2lm_q. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1