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 09:12:53 -231.151996 34.291874 BFGS: 1 09:12:53 -245.615385 15.786519 BFGS: 2 09:12:53 -252.556480 19.256629 BFGS: 3 09:12:53 -258.469904 12.351099 BFGS: 4 09:12:53 -264.514415 7.756932 BFGS: 5 09:12:53 -269.268387 4.637007 BFGS: 6 09:12:53 -272.671779 3.271968 BFGS: 7 09:12:53 -274.801803 3.698683 BFGS: 8 09:12:53 -276.482860 3.982501 BFGS: 9 09:12:53 -278.144986 4.218979 BFGS: 10 09:12:53 -279.837491 4.434862 BFGS: 11 09:12:53 -281.640873 4.750117 BFGS: 12 09:12:53 -283.666354 5.246181 BFGS: 13 09:12:53 -286.062403 6.514622 BFGS: 14 09:12:53 -289.011611 8.309226 BFGS: 15 09:12:54 -292.714964 10.658685 BFGS: 16 09:12:54 -297.324273 13.226783 BFGS: 17 09:12:54 -302.745911 14.683463 BFGS: 18 09:12:54 -308.128377 10.504814 BFGS: 19 09:12:54 -311.116053 13.608412 BFGS: 20 09:12:54 -313.995714 9.638362 BFGS: 21 09:12:54 -316.472351 9.817046 BFGS: 22 09:12:54 -318.745445 9.955137 BFGS: 23 09:12:54 -320.837468 10.056658 BFGS: 24 09:12:54 -322.786004 10.129010 BFGS: 25 09:12:54 -324.634619 10.179686 BFGS: 26 09:12:54 -326.425307 10.215321 BFGS: 27 09:12:54 -328.196064 10.241707 BFGS: 28 09:12:55 -329.971650 10.265290 BFGS: 29 09:12:55 -331.816108 10.307965 BFGS: 30 09:12:55 -333.839381 10.330160 BFGS: 31 09:12:55 -336.201506 10.335737 BFGS: 32 09:12:55 -339.143728 10.326280 BFGS: 33 09:12:55 -342.429073 10.297906 BFGS: 34 09:12:55 -346.283601 10.993546 BFGS: 35 09:12:55 -350.917115 12.563977 BFGS: 36 09:12:55 -356.332188 14.776531 BFGS: 37 09:12:55 -361.891224 13.019578 BFGS: 38 09:12:55 -365.408897 13.036178 BFGS: 39 09:12:55 -366.388744 12.520001 BFGS: 40 09:12:55 -367.371510 12.423668 BFGS: 41 09:12:55 -368.357015 12.503020 BFGS: 42 09:12:55 -369.345386 12.597855 BFGS: 43 09:12:55 -370.345239 12.709941 BFGS: 44 09:12:55 -371.367576 12.808075 BFGS: 45 09:12:55 -372.421222 12.900141 BFGS: 46 09:12:56 -373.522797 12.946686 BFGS: 47 09:12:56 -374.694062 12.979241 BFGS: 48 09:12:56 -375.965284 12.954129 BFGS: 49 09:12:56 -377.383908 12.855829 BFGS: 50 09:12:56 -379.016030 12.652952 BFGS: 51 09:12:56 -380.935702 12.321816 BFGS: 52 09:12:56 -383.196595 11.854856 BFGS: 53 09:12:56 -385.844166 11.494373 BFGS: 54 09:12:57 -388.967399 11.218700 BFGS: 55 09:12:57 -392.718504 10.832618 BFGS: 56 09:12:57 -397.249149 10.542369 BFGS: 57 09:12:57 -400.616491 10.631047 BFGS: 58 09:12:57 -401.684619 10.668042 BFGS: 59 09:12:57 -402.670355 10.703059 BFGS: 60 09:12:57 -403.642345 10.738283 BFGS: 61 09:12:57 -404.607865 10.773414 BFGS: 62 09:12:57 -405.569300 10.808789 BFGS: 63 09:12:57 -406.527287 10.860038 BFGS: 64 09:12:58 -407.482514 11.005776 BFGS: 65 09:12:58 -408.437060 11.159724 BFGS: 66 09:12:58 -409.392727 11.313715 BFGS: 67 09:12:58 -410.349080 11.468941 BFGS: 68 09:12:58 -411.306090 11.624509 BFGS: 69 09:12:58 -412.263478 11.779168 BFGS: 70 09:12:58 -413.221342 11.936779 BFGS: 71 09:12:58 -414.179180 12.095352 BFGS: 72 09:12:58 -415.136800 12.254966 BFGS: 73 09:12:58 -416.094004 12.415781 BFGS: 74 09:12:59 -417.050610 12.577884 BFGS: 75 09:12:59 -418.006539 12.743790 BFGS: 76 09:12:59 -418.962068 12.908513 BFGS: 77 09:12:59 -419.916452 13.075175 BFGS: 78 09:12:59 -420.869592 13.243497 BFGS: 79 09:12:59 -421.821308 13.413785 BFGS: 80 09:12:59 -422.771507 13.585851 BFGS: 81 09:12:59 -423.720038 13.759976 BFGS: 82 09:12:59 -424.666822 13.935989 BFGS: 83 09:13:00 -425.611732 14.114139 BFGS: 84 09:13:00 -426.554760 14.293727 BFGS: 85 09:13:00 -427.495921 14.476412 BFGS: 86 09:13:00 -428.435032 14.660690 BFGS: 87 09:13:00 -429.371928 14.847336 BFGS: 88 09:13:00 -430.306660 15.036046 BFGS: 89 09:13:00 -431.238722 15.227195 BFGS: 90 09:13:00 -432.168792 15.420100 BFGS: 91 09:13:00 -433.096055 15.614979 BFGS: 92 09:13:01 -434.021016 15.811186 BFGS: 93 09:13:01 -434.943751 16.011598 BFGS: 94 09:13:01 -435.863912 16.209159 BFGS: 95 09:13:01 -436.780954 16.413720 BFGS: 96 09:13:01 -437.695069 16.617084 BFGS: 97 09:13:01 -438.606568 16.825396 BFGS: 98 09:13:01 -439.516157 17.030563 BFGS: 99 09:13:01 -440.422842 17.240258 BFGS: 100 09:13:01 -441.327375 17.446724 BFGS: 101 09:13:01 -442.228692 17.659861 BFGS: 102 09:13:02 -443.128072 17.866330 BFGS: 103 09:13:02 -444.023756 18.083497 BFGS: 104 09:13:02 -444.917904 18.288414 BFGS: 105 09:13:02 -445.807721 18.510060 BFGS: 106 09:13:02 -446.696739 18.713101 BFGS: 107 09:13:02 -447.580738 18.939307 BFGS: 108 09:13:02 -448.463997 19.144913 BFGS: 109 09:13:02 -449.343055 19.366698 BFGS: 110 09:13:02 -450.220326 19.573821 BFGS: 111 09:13:02 -451.094294 19.792818 BFGS: 112 09:13:03 -451.965872 20.004039 BFGS: 113 09:13:03 -452.833977 20.220875 BFGS: 114 09:13:03 -453.699457 20.433961 BFGS: 115 09:13:03 -454.561465 20.651440 BFGS: 116 09:13:03 -455.421280 20.866270 BFGS: 117 09:13:03 -456.278174 21.080862 BFGS: 118 09:13:03 -457.132316 21.293048 BFGS: 119 09:13:03 -457.983538 21.508172 BFGS: 120 09:13:03 -458.832531 21.718740 BFGS: 121 09:13:03 -459.678560 21.932136 BFGS: 122 09:13:03 -460.522084 22.142710 BFGS: 123 09:13:04 -461.362884 22.355107 BFGS: 124 09:13:04 -462.201323 22.565387 BFGS: 125 09:13:04 -463.037299 22.777018 BFGS: 126 09:13:04 -463.871125 22.987083 BFGS: 127 09:13:04 -464.703061 23.197577 BFGS: 128 09:13:04 -465.532813 23.408588 BFGS: 129 09:13:04 -466.360963 23.620026 BFGS: 130 09:13:04 -467.187690 23.831244 BFGS: 131 09:13:04 -468.013248 24.039565 BFGS: 132 09:13:04 -468.837598 24.252524 BFGS: 133 09:13:05 -469.661435 24.465232 BFGS: 134 09:13:05 -470.484737 24.678952 BFGS: 135 09:13:05 -471.307658 24.892019 BFGS: 136 09:13:05 -472.129901 25.107229 BFGS: 137 09:13:05 -472.951902 25.322658 BFGS: 138 09:13:05 -473.773611 25.539595 BFGS: 139 09:13:05 -474.595120 25.756721 BFGS: 140 09:13:05 -475.416380 25.975415 BFGS: 141 09:13:05 -476.237579 26.196199 BFGS: 142 09:13:05 -477.059699 26.415872 BFGS: 143 09:13:05 -477.882795 26.635497 BFGS: 144 09:13:05 -478.707026 26.855830 BFGS: 145 09:13:06 -479.532095 27.074176 BFGS: 146 09:13:06 -480.358898 27.293391 BFGS: 147 09:13:06 -481.188725 27.510243 BFGS: 148 09:13:06 -482.022729 27.731589 BFGS: 149 09:13:06 -482.863840 27.943637 BFGS: 150 09:13:06 -483.715440 28.166276 BFGS: 151 09:13:06 -484.588166 28.357532 BFGS: 152 09:13:06 -485.487562 28.560071 BFGS: 153 09:13:06 -486.420183 28.692918 BFGS: 154 09:13:07 -487.382462 28.847766 BFGS: 155 09:13:07 -488.379246 28.912947 BFGS: 156 09:13:07 -489.405201 29.005483 BFGS: 157 09:13:07 -490.468573 29.007421 BFGS: 158 09:13:07 -491.563324 29.030193 BFGS: 159 09:13:07 -492.696251 28.970992 BFGS: 160 09:13:07 -493.865732 28.912129 BFGS: 161 09:13:07 -495.079478 28.780609 BFGS: 162 09:13:07 -496.334556 28.634824 BFGS: 163 09:13:08 -497.635992 28.424483 BFGS: 164 09:13:08 -498.983229 28.192593 BFGS: 165 09:13:08 -500.384747 27.898315 BFGS: 166 09:13:08 -501.842036 27.573779 BFGS: 167 09:13:08 -503.365186 27.188596 BFGS: 168 09:13:08 -504.949517 26.771852 BFGS: 169 09:13:08 -506.604029 26.299145 BFGS: 170 09:13:08 -508.333064 25.801123 BFGS: 171 09:13:08 -510.147025 25.248035 BFGS: 172 09:13:09 -512.043680 24.680314 BFGS: 173 09:13:09 -514.026002 24.071699 BFGS: 174 09:13:09 -516.092837 23.472647 BFGS: 175 09:13:09 -518.231596 22.857438 BFGS: 176 09:13:09 -520.427331 22.298936 BFGS: 177 09:13:09 -522.641730 21.761350 BFGS: 178 09:13:09 -524.855275 21.341238 BFGS: 179 09:13:09 -527.005969 20.967954 BFGS: 180 09:13:10 -529.093976 20.768282 BFGS: 181 09:13:10 -531.078993 20.594393 BFGS: 182 09:13:10 -532.991772 20.634536 BFGS: 183 09:13:10 -534.813251 20.645315 BFGS: 184 09:13:10 -536.595997 20.909572 BFGS: 185 09:13:10 -538.307413 21.077941 BFGS: 186 09:13:10 -540.022058 21.527267 BFGS: 187 09:13:10 -541.695538 21.832973 BFGS: 188 09:13:11 -543.405355 22.386857 BFGS: 189 09:13:11 -545.108006 22.793396 BFGS: 190 09:13:11 -546.843019 23.354622 BFGS: 191 09:13:11 -548.577545 23.780703 BFGS: 192 09:13:11 -550.337257 24.271068 BFGS: 193 09:13:11 -552.090966 24.651348 BFGS: 194 09:13:11 -553.824325 25.053258 BFGS: 195 09:13:11 -555.523249 25.395560 BFGS: 196 09:13:12 -557.185105 25.777309 BFGS: 197 09:13:12 -558.797527 26.174753 BFGS: 198 09:13:12 -560.359816 26.660839 BFGS: 199 09:13:12 -561.864071 27.237601 BFGS: 200 09:13:12 -563.284833 27.935990 BFGS: 201 09:13:12 -564.575848 28.719159 BFGS: 202 09:13:12 -565.665229 29.529876 BFGS: 203 09:13:12 -566.689140 30.308792 BFGS: 204 09:13:13 -567.908027 31.202620 BFGS: 205 09:13:13 -569.711931 32.364093 BFGS: 206 09:13:13 -571.358523 33.397131 BFGS: 207 09:13:13 -573.368420 34.490997 BFGS: 208 09:13:13 -575.490930 35.540726 BFGS: 209 09:13:13 -578.058000 36.626223 BFGS: 210 09:13:13 -581.059617 37.702486 BFGS: 211 09:13:13 -584.818985 38.798441 BFGS: 212 09:13:14 -589.618023 39.865650 BFGS: 213 09:13:14 -596.032668 40.852249 BFGS: 214 09:13:14 -603.604111 41.504971 BFGS: 215 09:13:14 -612.236629 41.740729 BFGS: 216 09:13:14 -621.902584 41.516141 BFGS: 217 09:13:14 -632.535307 40.824976 BFGS: 218 09:13:14 -644.016617 39.672065 BFGS: 219 09:13:14 -656.214961 38.112525 BFGS: 220 09:13:15 -668.918055 36.176695 BFGS: 221 09:13:15 -681.821267 33.905677 BFGS: 222 09:13:15 -691.903076 31.442470 BFGS: 223 09:13:15 -703.711239 31.190246 BFGS: 224 09:13:15 -715.033331 32.778213 BFGS: 225 09:13:15 -725.402811 34.304932 BFGS: 226 09:13:15 -732.073890 35.330546 BFGS: 227 09:13:16 -735.233388 35.745178 BFGS: 228 09:13:16 -737.633336 35.995228 BFGS: 229 09:13:16 -739.778225 36.168423 BFGS: 230 09:13:16 -741.810237 36.307949 BFGS: 231 09:13:16 -743.783373 36.428435 BFGS: 232 09:13:16 -745.722527 36.537037 BFGS: 233 09:13:16 -747.640890 36.637534 BFGS: 234 09:13:16 -749.545725 36.732204 BFGS: 235 09:13:17 -751.441705 36.826421 BFGS: 236 09:13:17 -753.331567 36.921201 BFGS: 237 09:13:17 -755.218085 37.007837 BFGS: 238 09:13:17 -757.101640 37.086887 BFGS: 239 09:13:17 -758.983315 37.167653 BFGS: 240 09:13:17 -760.863908 37.240254 BFGS: 241 09:13:17 -762.743503 37.312928 BFGS: 242 09:13:17 -764.622276 37.387216 BFGS: 243 09:13:18 -766.500379 37.449016 BFGS: 244 09:13:18 -768.377878 37.510996 BFGS: 245 09:13:18 -770.254778 37.568780 BFGS: 246 09:13:18 -772.130967 37.618123 BFGS: 247 09:13:18 -774.006531 37.663017 BFGS: 248 09:13:18 -775.881388 37.703214 BFGS: 249 09:13:18 -777.755426 37.738478 BFGS: 250 09:13:19 -779.628513 37.768572 BFGS: 251 09:13:19 -781.500495 37.793256 BFGS: 252 09:13:19 -783.371199 37.812290 BFGS: 253 09:13:19 -785.240434 37.825430 BFGS: 254 09:13:19 -787.107990 37.832428 BFGS: 255 09:13:19 -788.973641 37.833034 BFGS: 256 09:13:19 -790.837145 37.826991 BFGS: 257 09:13:19 -792.698243 37.814039 BFGS: 258 09:13:19 -794.556660 37.793912 BFGS: 259 09:13:19 -796.412106 37.766340 BFGS: 260 09:13:19 -798.264274 37.731045 BFGS: 261 09:13:19 -800.112844 37.687746 BFGS: 262 09:13:20 -801.957480 37.636154 BFGS: 263 09:13:20 -803.798691 37.606899 BFGS: 264 09:13:20 -805.635565 37.548884 BFGS: 265 09:13:20 -807.466824 37.470396 BFGS: 266 09:13:20 -809.292724 37.382503 BFGS: 267 09:13:20 -811.112956 37.292098 BFGS: 268 09:13:20 -812.927040 37.184168 BFGS: 269 09:13:20 -814.734892 37.081755 BFGS: 270 09:13:20 -816.535536 36.952686 BFGS: 271 09:13:20 -818.328655 36.817126 BFGS: 272 09:13:20 -820.114258 36.665584 BFGS: 273 09:13:20 -821.891547 36.506761 BFGS: 274 09:13:20 -823.659782 36.412545 BFGS: 275 09:13:20 -825.418477 36.754902 BFGS: 276 09:13:20 -827.167112 37.095377 BFGS: 277 09:13:20 -828.905164 37.433838 BFGS: 278 09:13:21 -830.632300 37.769806 BFGS: 279 09:13:21 -832.347960 38.104983 BFGS: 280 09:13:21 -834.051592 38.436800 BFGS: 281 09:13:21 -835.743015 38.766345 BFGS: 282 09:13:21 -837.421271 39.092683 BFGS: 283 09:13:21 -839.085622 39.416764 BFGS: 284 09:13:21 -840.735460 39.737569 BFGS: 285 09:13:21 -842.370391 40.055160 BFGS: 286 09:13:21 -843.989805 40.369554 BFGS: 287 09:13:21 -845.593052 40.680014 BFGS: 288 09:13:21 -847.180417 40.988553 BFGS: 289 09:13:21 -848.750768 41.290965 BFGS: 290 09:13:21 -850.303083 41.587140 BFGS: 291 09:13:21 -851.836815 41.881612 BFGS: 292 09:13:22 -853.351577 42.169325 BFGS: 293 09:13:22 -854.846243 42.453920 BFGS: 294 09:13:22 -856.320600 42.732795 BFGS: 295 09:13:22 -857.774421 43.006345 BFGS: 296 09:13:22 -859.206861 43.274085 BFGS: 297 09:13:22 -860.618856 43.535248 BFGS: 298 09:13:22 -862.007487 43.788786 BFGS: 299 09:13:22 -863.373202 44.037251 BFGS: 300 09:13:22 -864.715709 44.278012 BFGS: 301 09:13:23 -866.034617 44.511260 BFGS: 302 09:13:23 -867.330084 44.732959 BFGS: 303 09:13:23 -868.601257 44.950216 BFGS: 304 09:13:23 -869.847957 45.156680 BFGS: 305 09:13:23 -871.070031 45.353519 BFGS: 306 09:13:23 -872.267378 45.539089 BFGS: 307 09:13:23 -873.440061 45.711334 BFGS: 308 09:13:23 -874.588537 45.872689 BFGS: 309 09:13:23 -875.712433 46.023221 BFGS: 310 09:13:23 -876.812502 46.157417 BFGS: 311 09:13:23 -877.888995 46.276937 BFGS: 312 09:13:23 -878.944167 46.376863 BFGS: 313 09:13:24 -879.975757 46.463134 BFGS: 314 09:13:24 -880.986629 46.529455 BFGS: 315 09:13:24 -881.978148 46.573295 BFGS: 316 09:13:24 -882.951913 46.596069 BFGS: 317 09:13:24 -883.910089 46.590941 BFGS: 318 09:13:24 -884.855505 46.555872 BFGS: 319 09:13:24 -885.790356 46.493704 BFGS: 320 09:13:24 -886.718490 46.397781 BFGS: 321 09:13:24 -887.643972 46.263450 BFGS: 322 09:13:24 -888.571545 46.088858 BFGS: 323 09:13:24 -889.506747 45.867463 BFGS: 324 09:13:25 -890.455751 45.596621 BFGS: 325 09:13:25 -891.425753 45.266794 BFGS: 326 09:13:25 -892.424910 44.876452 BFGS: 327 09:13:25 -893.462203 44.414607 BFGS: 328 09:13:25 -894.548151 44.035349 BFGS: 329 09:13:25 -895.694338 43.892330 BFGS: 330 09:13:25 -896.913775 43.647672 BFGS: 331 09:13:25 -898.221041 43.319313 BFGS: 332 09:13:25 -899.632661 42.855720 BFGS: 333 09:13:25 -901.167254 42.285801 BFGS: 334 09:13:26 -902.846327 41.529863 BFGS: 335 09:13:26 -904.694979 40.632329 BFGS: 336 09:13:26 -906.743035 39.481231 BFGS: 337 09:13:26 -909.026874 38.123960 BFGS: 338 09:13:26 -911.296168 36.607984 BFGS: 339 09:13:26 -913.487181 35.093083 BFGS: 340 09:13:26 -915.614866 33.485156 BFGS: 341 09:13:26 -917.681341 31.878416 BFGS: 342 09:13:26 -919.687202 30.211782 BFGS: 343 09:13:26 -921.626095 28.548347 BFGS: 344 09:13:26 -923.491541 26.853201 BFGS: 345 09:13:27 -925.270813 25.165480 BFGS: 346 09:13:27 -926.956767 23.472092 BFGS: 347 09:13:27 -928.542159 21.793009 BFGS: 348 09:13:27 -930.019305 20.118877 BFGS: 349 09:13:27 -931.381923 18.462704 BFGS: 350 09:13:27 -932.621804 16.832674 BFGS: 351 09:13:27 -933.737888 15.222930 BFGS: 352 09:13:27 -934.728462 13.638535 BFGS: 353 09:13:28 -935.592514 12.081423 BFGS: 354 09:13:28 -936.330710 10.549020 BFGS: 355 09:13:28 -936.944910 9.043482 BFGS: 356 09:13:28 -937.438378 7.562979 BFGS: 357 09:13:28 -937.815999 6.104197 BFGS: 358 09:13:28 -938.085012 4.974986 BFGS: 359 09:13:28 -938.257336 5.035524 BFGS: 360 09:13:28 -938.352150 4.741170 BFGS: 361 09:13:28 -938.421411 4.127290 BFGS: 362 09:13:29 -938.559472 2.407379 BFGS: 363 09:13:29 -938.639278 1.902279 BFGS: 364 09:13:29 -938.670748 1.150931 BFGS: 365 09:13:29 -938.681821 0.780927 BFGS: 366 09:13:29 -938.691437 0.835436 BFGS: 367 09:13:29 -938.700291 0.597053 BFGS: 368 09:13:29 -938.704150 0.234670 BFGS: 369 09:13:29 -938.704864 0.145069 BFGS: 370 09:13:30 -938.705007 0.119993 BFGS: 371 09:13:30 -938.705130 0.084464 BFGS: 372 09:13:30 -938.705210 0.044757 BFGS: 373 09:13:30 -938.705235 0.028136 BFGS: 374 09:13:30 -938.705239 0.021204 BFGS: 375 09:13:30 -938.705242 0.017061 BFGS: 376 09:13:30 -938.705244 0.015468 BFGS: 377 09:13:30 -938.705246 0.015561 BFGS: 378 09:13:30 -938.705248 0.013864 BFGS: 379 09:13:31 -938.705251 0.009667 BFGS: 380 09:13:31 -938.705254 0.004747 BFGS: 381 09:13:31 -938.705255 0.004759 BFGS: 382 09:13:31 -938.705255 0.003496 BFGS: 383 09:13:31 -938.705255 0.001962 BFGS: 384 09:13:31 -938.705255 0.000964 BFGS: 385 09:13:31 -938.705255 0.000263 BFGS: 386 09:13:31 -938.705255 0.000034 BFGS: 387 09:13:32 -938.705255 0.000004 BFGS: 388 09:13:32 -938.705255 0.000000 BFGS: 389 09:13:32 -938.705255 0.000000 BFGS: 390 09:13:32 -938.705255 0.000000 BFGS: 391 09:13:32 -938.705255 0.000000 Minimization converged after 391 steps. Maximum force component: 7.562970457862392e-09 eV/Angstrom Maximum stress component: 1.268456147248752e-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 7.94432619e-32 0.00000000e+00] [1.00000000e+00 5.55406094e-01 0.00000000e+00] [4.44593906e-01 4.44593906e-01 0.00000000e+00] [4.44593906e-01 1.32535373e-32 0.00000000e+00] [1.00000000e+00 4.44593906e-01 2.83408785e-33] [5.55406094e-01 5.55406094e-01 4.17377434e-32] [7.41758822e-01 2.58241178e-01 0.00000000e+00] [7.41758822e-01 4.83517644e-01 0.00000000e+00] [5.16482356e-01 2.58241178e-01 0.00000000e+00] [2.58241178e-01 7.41758822e-01 0.00000000e+00] [2.58241178e-01 5.16482356e-01 4.75900531e-35] [4.83517644e-01 7.41758822e-01 0.00000000e+00] [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 0.00000000e+00] [6.27189145e-01 2.54378290e-01 1.01909447e-34] [7.45621710e-01 3.72810855e-01 1.19014326e-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([[11.410034604527684, 1.0436787042942438e-17, -3.6807253404486766e-35], [-5.705017302263842, 9.881379825580447, 2.4138555844247163e-35], [-1.2149781564377209e-35, 1.345780481605355e-35, 2.1315384067204803]]) forces = [[ 7.56297046e-09 6.75157383e-27 -2.69037971e-29] [-3.78148523e-09 6.54972454e-09 3.58717294e-29] [-3.78148523e-09 -6.54972454e-09 -8.96793236e-30] [-7.56297046e-09 -6.79314735e-27 2.43971364e-44] [ 3.78148523e-09 -6.54972454e-09 -1.79358647e-29] [ 3.78148523e-09 6.54972454e-09 1.79358647e-29] [-6.54115327e-09 3.77653660e-09 -1.79358647e-29] [ 2.19670841e-25 -7.55307320e-09 8.96793236e-30] [ 6.54115327e-09 3.77653660e-09 -1.79358647e-29] [ 6.54115327e-09 -3.77653660e-09 4.03556956e-29] [ 3.70214122e-25 7.55307320e-09 -1.79358647e-29] [-6.54115327e-09 -3.77653660e-09 1.34518985e-29] [-2.68287342e-09 1.54895769e-09 -2.24198309e-29] [ 3.92285986e-25 -3.09791538e-09 -4.48396618e-30] [ 2.68287342e-09 1.54895769e-09 2.24198309e-29] [ 2.68287342e-09 -1.54895769e-09 4.48396618e-30] [-3.92285986e-25 3.09791538e-09 4.48396618e-30] [-2.68287342e-09 -1.54895769e-09 4.48396618e-30] [-5.84684633e-10 3.37567830e-10 -3.58717294e-29] [ 2.04012507e-26 -6.75135661e-10 8.96793236e-30] [ 5.84684633e-10 3.37567830e-10 8.96793236e-30] [ 5.84684633e-10 -3.37567830e-10 1.79358647e-29] [-2.04012507e-26 6.75135661e-10 -4.03556956e-29] [-5.84684633e-10 -3.37567830e-10 -1.79358647e-29] [-2.62213024e-09 -6.03164402e-09 -2.98990443e-09] [ 6.53462207e-09 7.44990606e-10 -2.98990443e-09] [-3.91249183e-09 5.28665341e-09 -2.98990443e-09] [ 2.62213024e-09 6.03164402e-09 -2.98990443e-09] [-6.53462207e-09 -7.44990606e-10 -2.98990443e-09] [ 3.91249183e-09 -5.28665341e-09 -2.98990443e-09] [-3.91249183e-09 -5.28665341e-09 2.98990443e-09] [-2.62213024e-09 6.03164402e-09 2.98990443e-09] [ 6.53462207e-09 -7.44990606e-10 2.98990443e-09] [ 3.91249183e-09 5.28665341e-09 2.98990443e-09] [ 2.62213024e-09 -6.03164402e-09 2.98990443e-09] [-6.53462207e-09 7.44990606e-10 2.98990443e-09]] stress = [ 8.43940121e-11 8.43940121e-11 -1.26845615e-10 2.49688430e-32 4.63529032e-46 -9.61095610e-27] energy per atom = -26.075145980191927 =============================================== ==== 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 09:13:34 -225.655354 56.858501 BFGS: 1 09:13:35 -245.798089 27.511836 BFGS: 2 09:13:35 -257.126006 24.433592 BFGS: 3 09:13:35 -262.818863 20.666921 BFGS: 4 09:13:35 -267.875698 18.525074 BFGS: 5 09:13:35 -272.934718 16.820921 BFGS: 6 09:13:35 -278.084969 15.773685 BFGS: 7 09:13:36 -283.493924 15.524605 BFGS: 8 09:13:36 -289.367574 16.090590 BFGS: 9 09:13:36 -295.850496 17.044446 BFGS: 10 09:13:36 -302.769531 16.618820 BFGS: 11 09:13:36 -309.003338 8.975314 BFGS: 12 09:13:36 -310.582761 23.884950 BFGS: 13 09:13:36 -312.321353 7.221083 BFGS: 14 09:13:36 -313.688520 7.152303 BFGS: 15 09:13:37 -314.713219 7.222265 BFGS: 16 09:13:37 -316.700431 6.929582 BFGS: 17 09:13:37 -318.863016 6.509555 BFGS: 18 09:13:37 -321.727730 6.221696 BFGS: 19 09:13:37 -324.664952 7.324967 BFGS: 20 09:13:37 -327.118447 8.155200 BFGS: 21 09:13:37 -330.344513 9.550407 BFGS: 22 09:13:37 -333.803761 15.499213 BFGS: 23 09:13:38 -336.558893 29.754062 BFGS: 24 09:13:38 -340.886556 8.298179 BFGS: 25 09:13:38 -344.181219 7.019761 BFGS: 26 09:13:38 -347.402045 6.653105 BFGS: 27 09:13:38 -350.641156 6.909040 BFGS: 28 09:13:38 -353.952574 8.175411 BFGS: 29 09:13:38 -357.220580 9.805966 BFGS: 30 09:13:38 -360.596509 11.827935 BFGS: 31 09:13:39 -364.279729 14.102958 BFGS: 32 09:13:39 -368.512025 15.769950 BFGS: 33 09:13:39 -372.751475 14.335148 BFGS: 34 09:13:39 -374.865271 14.200216 BFGS: 35 09:13:39 -376.226105 12.480322 BFGS: 36 09:13:39 -377.142197 11.685320 BFGS: 37 09:13:39 -377.793805 10.899662 BFGS: 38 09:13:39 -378.343481 10.430273 BFGS: 39 09:13:39 -378.833523 10.050010 BFGS: 40 09:13:39 -379.294439 9.741703 BFGS: 41 09:13:39 -379.736150 9.471804 BFGS: 42 09:13:39 -380.164401 9.227189 BFGS: 43 09:13:39 -380.581963 8.998323 BFGS: 44 09:13:39 -380.990455 8.779568 BFGS: 45 09:13:40 -381.390830 8.567158 BFGS: 46 09:13:40 -381.783705 8.358655 BFGS: 47 09:13:40 -382.169514 8.152465 BFGS: 48 09:13:40 -382.548604 7.945458 BFGS: 49 09:13:40 -382.921426 7.741523 BFGS: 50 09:13:40 -383.287782 7.560057 BFGS: 51 09:13:40 -383.648481 7.385241 BFGS: 52 09:13:40 -384.003734 7.209792 BFGS: 53 09:13:40 -384.353773 7.034938 BFGS: 54 09:13:40 -384.698863 6.860715 BFGS: 55 09:13:40 -385.039287 6.687261 BFGS: 56 09:13:41 -385.375343 6.514698 BFGS: 57 09:13:41 -385.707342 6.343161 BFGS: 58 09:13:41 -386.035604 6.172782 BFGS: 59 09:13:41 -386.360454 6.003680 BFGS: 60 09:13:41 -386.682223 5.835953 BFGS: 61 09:13:41 -387.001238 5.669675 BFGS: 62 09:13:41 -387.317954 5.504890 BFGS: 63 09:13:41 -387.632857 5.344710 BFGS: 64 09:13:41 -387.946092 5.182630 BFGS: 65 09:13:41 -388.257888 5.088719 BFGS: 66 09:13:41 -388.568496 5.108394 BFGS: 67 09:13:41 -388.878158 5.129025 BFGS: 68 09:13:42 -389.187115 5.150534 BFGS: 69 09:13:42 -389.495611 5.172816 BFGS: 70 09:13:42 -389.803981 5.195636 BFGS: 71 09:13:42 -390.112555 5.231740 BFGS: 72 09:13:42 -390.421763 5.255615 BFGS: 73 09:13:42 -390.730734 5.280521 BFGS: 74 09:13:42 -391.039799 5.306119 BFGS: 75 09:13:42 -391.349017 5.332594 BFGS: 76 09:13:42 -391.658503 5.359951 BFGS: 77 09:13:42 -391.968423 5.392164 BFGS: 78 09:13:42 -392.279201 5.421306 BFGS: 79 09:13:42 -392.590469 5.451676 BFGS: 80 09:13:42 -392.902467 5.483119 BFGS: 81 09:13:43 -393.215304 5.515747 BFGS: 82 09:13:43 -393.529126 5.549577 BFGS: 83 09:13:43 -393.844065 5.584659 BFGS: 84 09:13:43 -394.160259 5.621029 BFGS: 85 09:13:43 -394.477846 5.658726 BFGS: 86 09:13:43 -394.796981 5.703191 BFGS: 87 09:13:43 -395.118087 5.743585 BFGS: 88 09:13:43 -395.440963 5.785448 BFGS: 89 09:13:43 -395.765779 5.828772 BFGS: 90 09:13:43 -396.092672 5.873592 BFGS: 91 09:13:43 -396.421784 5.919922 BFGS: 92 09:13:43 -396.753251 5.967782 BFGS: 93 09:13:44 -397.087207 6.017189 BFGS: 94 09:13:44 -397.423784 6.068156 BFGS: 95 09:13:44 -397.763111 6.120694 BFGS: 96 09:13:44 -398.105795 6.186196 BFGS: 97 09:13:44 -398.451295 6.241879 BFGS: 98 09:13:44 -398.800021 6.299012 BFGS: 99 09:13:44 -399.152009 6.357835 BFGS: 100 09:13:44 -399.507623 6.428872 BFGS: 101 09:13:44 -399.867033 6.491076 BFGS: 102 09:13:44 -400.230054 6.554787 BFGS: 103 09:13:44 -400.596754 6.620080 BFGS: 104 09:13:45 -400.967239 6.686916 BFGS: 105 09:13:45 -401.341597 6.755298 BFGS: 106 09:13:45 -401.719919 6.825206 BFGS: 107 09:13:45 -402.102288 6.896626 BFGS: 108 09:13:45 -402.488786 6.969537 BFGS: 109 09:13:45 -402.879490 7.043917 BFGS: 110 09:13:45 -403.274471 7.119741 BFGS: 111 09:13:45 -403.673932 7.199393 BFGS: 112 09:13:45 -404.077950 7.278065 BFGS: 113 09:13:45 -404.486420 7.358104 BFGS: 114 09:13:45 -404.899404 7.439474 BFGS: 115 09:13:45 -405.316956 7.522143 BFGS: 116 09:13:45 -405.739663 7.623311 BFGS: 117 09:13:46 -406.167327 7.720577 BFGS: 118 09:13:46 -406.600079 7.807005 BFGS: 119 09:13:46 -407.037661 7.894557 BFGS: 120 09:13:46 -407.480255 7.983301 BFGS: 121 09:13:46 -407.928664 8.073781 BFGS: 122 09:13:46 -408.381591 8.165352 BFGS: 123 09:13:46 -408.839257 8.257756 BFGS: 124 09:13:46 -409.301819 8.351107 BFGS: 125 09:13:46 -409.769882 8.445642 BFGS: 126 09:13:46 -410.242667 8.541094 BFGS: 127 09:13:46 -410.720337 8.640802 BFGS: 128 09:13:46 -411.203129 8.737949 BFGS: 129 09:13:47 -411.690847 8.835882 BFGS: 130 09:13:47 -412.183519 8.934603 BFGS: 131 09:13:47 -412.681176 9.034087 BFGS: 132 09:13:47 -413.183835 9.134317 BFGS: 133 09:13:47 -413.691515 9.235269 BFGS: 134 09:13:47 -414.204229 9.336925 BFGS: 135 09:13:47 -414.721990 9.439262 BFGS: 136 09:13:47 -415.244925 9.542333 BFGS: 137 09:13:47 -415.773436 9.646184 BFGS: 138 09:13:47 -416.306936 9.750674 BFGS: 139 09:13:47 -416.845498 9.855703 BFGS: 140 09:13:47 -417.389247 9.969638 BFGS: 141 09:13:48 -417.938219 10.075746 BFGS: 142 09:13:48 -418.492354 10.182378 BFGS: 143 09:13:48 -419.051637 10.289591 BFGS: 144 09:13:48 -419.616188 10.400706 BFGS: 145 09:13:48 -420.186073 10.509105 BFGS: 146 09:13:48 -420.761132 10.618006 BFGS: 147 09:13:48 -421.341429 10.729119 BFGS: 148 09:13:48 -421.926958 10.838862 BFGS: 149 09:13:48 -422.517737 10.949123 BFGS: 150 09:13:48 -423.114001 11.068153 BFGS: 151 09:13:48 -423.715563 11.179459 BFGS: 152 09:13:48 -424.322484 11.291209 BFGS: 153 09:13:49 -424.934720 11.403478 BFGS: 154 09:13:49 -425.552293 11.516215 BFGS: 155 09:13:49 -426.175209 11.629435 BFGS: 156 09:13:49 -426.803495 11.743188 BFGS: 157 09:13:49 -427.437280 11.857387 BFGS: 158 09:13:49 -428.076475 11.972057 BFGS: 159 09:13:49 -428.721091 12.087195 BFGS: 160 09:13:49 -429.371228 12.206031 BFGS: 161 09:13:49 -430.026991 12.322145 BFGS: 162 09:13:49 -430.688213 12.438741 BFGS: 163 09:13:49 -431.354940 12.555792 BFGS: 164 09:13:50 -432.027199 12.673318 BFGS: 165 09:13:50 -432.705285 12.815754 BFGS: 166 09:13:50 -433.389822 12.934619 BFGS: 167 09:13:50 -434.080048 13.053781 BFGS: 168 09:13:50 -434.776028 13.176671 BFGS: 169 09:13:50 -435.477665 13.296712 BFGS: 170 09:13:50 -436.185031 13.417290 BFGS: 171 09:13:50 -436.898154 13.538382 BFGS: 172 09:13:50 -437.617050 13.660003 BFGS: 173 09:13:50 -438.341748 13.782138 BFGS: 174 09:13:50 -439.072335 13.912742 BFGS: 175 09:13:51 -439.808945 14.035970 BFGS: 176 09:13:51 -440.551539 14.159625 BFGS: 177 09:13:51 -441.300052 14.283880 BFGS: 178 09:13:51 -442.054538 14.408644 BFGS: 179 09:13:51 -442.815003 14.533970 BFGS: 180 09:13:51 -443.581489 14.659836 BFGS: 181 09:13:51 -444.354021 14.786260 BFGS: 182 09:13:51 -445.132633 14.913239 BFGS: 183 09:13:51 -445.917356 15.040781 BFGS: 184 09:13:51 -446.708225 15.168887 BFGS: 185 09:13:52 -447.505421 15.303836 BFGS: 186 09:13:52 -448.309170 15.433139 BFGS: 187 09:13:52 -449.119137 15.563078 BFGS: 188 09:13:52 -449.935371 15.693597 BFGS: 189 09:13:52 -450.757916 15.824689 BFGS: 190 09:13:52 -451.586807 15.956370 BFGS: 191 09:13:52 -452.422079 16.088640 BFGS: 192 09:13:52 -453.263768 16.221507 BFGS: 193 09:13:52 -454.111909 16.354974 BFGS: 194 09:13:52 -454.966538 16.489046 BFGS: 195 09:13:52 -455.827690 16.623727 BFGS: 196 09:13:53 -456.695401 16.759019 BFGS: 197 09:13:53 -457.569706 16.894926 BFGS: 198 09:13:53 -458.450642 17.031451 BFGS: 199 09:13:53 -459.338244 17.168596 BFGS: 200 09:13:53 -460.232548 17.306365 BFGS: 201 09:13:53 -461.133591 17.444758 BFGS: 202 09:13:53 -462.041408 17.583779 BFGS: 203 09:13:53 -462.956035 17.723429 BFGS: 204 09:13:53 -463.877510 17.863708 BFGS: 205 09:13:53 -464.805868 18.004619 BFGS: 206 09:13:54 -465.741144 18.146161 BFGS: 207 09:13:54 -466.683376 18.288334 BFGS: 208 09:13:54 -467.632600 18.431139 BFGS: 209 09:13:54 -468.588850 18.574575 BFGS: 210 09:13:54 -469.552516 18.738842 BFGS: 211 09:13:54 -470.524531 18.893987 BFGS: 212 09:13:54 -471.503739 19.048767 BFGS: 213 09:13:54 -472.489526 19.197824 BFGS: 214 09:13:54 -473.483319 19.348429 BFGS: 215 09:13:54 -474.484538 19.496219 BFGS: 216 09:13:54 -475.493278 19.644291 BFGS: 217 09:13:55 -476.509325 19.793203 BFGS: 218 09:13:55 -477.532801 19.942611 BFGS: 219 09:13:55 -478.563878 20.101347 BFGS: 220 09:13:55 -479.602803 20.252018 BFGS: 221 09:13:55 -480.649205 20.403691 BFGS: 222 09:13:55 -481.703224 20.555643 BFGS: 223 09:13:55 -482.764788 20.708238 BFGS: 224 09:13:55 -483.834091 20.865343 BFGS: 225 09:13:55 -484.910976 21.019108 BFGS: 226 09:13:55 -485.995746 21.180748 BFGS: 227 09:13:56 -487.087874 21.335527 BFGS: 228 09:13:56 -488.188020 21.500417 BFGS: 229 09:13:56 -489.296703 21.667367 BFGS: 230 09:13:56 -490.413487 21.823640 BFGS: 231 09:13:56 -491.537958 21.980876 BFGS: 232 09:13:56 -492.670585 22.151102 BFGS: 233 09:13:56 -493.811450 22.313259 BFGS: 234 09:13:56 -494.960448 22.471681 BFGS: 235 09:13:56 -496.117359 22.630785 BFGS: 236 09:13:56 -497.282248 22.790235 BFGS: 237 09:13:57 -498.455082 22.950149 BFGS: 238 09:13:57 -499.635912 23.110408 BFGS: 239 09:13:57 -500.824735 23.271061 BFGS: 240 09:13:57 -502.021591 23.432029 BFGS: 241 09:13:57 -503.226484 23.593327 BFGS: 242 09:13:57 -504.439443 23.754896 BFGS: 243 09:13:57 -505.660476 23.916733 BFGS: 244 09:13:57 -506.889606 24.078789 BFGS: 245 09:13:57 -508.126841 24.241047 BFGS: 246 09:13:57 -509.372341 24.407277 BFGS: 247 09:13:58 -510.626307 24.579068 BFGS: 248 09:13:58 -511.888530 24.741853 BFGS: 249 09:13:58 -513.158922 24.904701 BFGS: 250 09:13:58 -514.437475 25.067588 BFGS: 251 09:13:58 -515.724196 25.230451 BFGS: 252 09:13:58 -517.019525 25.402545 BFGS: 253 09:13:58 -518.323085 25.565448 BFGS: 254 09:13:58 -519.634962 25.739306 BFGS: 255 09:13:58 -520.955250 25.901892 BFGS: 256 09:13:58 -522.283769 26.064190 BFGS: 257 09:13:58 -523.620432 26.226269 BFGS: 258 09:13:59 -524.965257 26.387948 BFGS: 259 09:13:59 -526.318440 26.558341 BFGS: 260 09:13:59 -527.679392 26.726347 BFGS: 261 09:13:59 -529.049352 26.885839 BFGS: 262 09:13:59 -530.427425 27.054353 BFGS: 263 09:13:59 -531.814042 27.213039 BFGS: 264 09:13:59 -533.208543 27.371720 BFGS: 265 09:13:59 -534.611248 27.530470 BFGS: 266 09:13:59 -536.022255 27.687519 BFGS: 267 09:13:59 -537.441182 27.843202 BFGS: 268 09:13:59 -538.867796 27.998208 BFGS: 269 09:13:59 -540.302300 28.151757 BFGS: 270 09:13:59 -541.744433 28.304414 BFGS: 271 09:14:00 -543.194338 28.455488 BFGS: 272 09:14:00 -544.651834 28.606975 BFGS: 273 09:14:00 -546.117179 28.757605 BFGS: 274 09:14:00 -547.589990 28.904420 BFGS: 275 09:14:00 -549.070294 29.049242 BFGS: 276 09:14:00 -550.557829 29.192500 BFGS: 277 09:14:00 -552.052671 29.333587 BFGS: 278 09:14:00 -553.554570 29.472836 BFGS: 279 09:14:00 -555.063578 29.609685 BFGS: 280 09:14:00 -556.579455 29.745840 BFGS: 281 09:14:00 -558.102324 29.877841 BFGS: 282 09:14:00 -559.631876 30.007374 BFGS: 283 09:14:00 -561.168420 30.144712 BFGS: 284 09:14:00 -562.711390 30.268772 BFGS: 285 09:14:00 -564.260790 30.389540 BFGS: 286 09:14:00 -565.816298 30.507268 BFGS: 287 09:14:00 -567.377870 30.621443 BFGS: 288 09:14:00 -568.945230 30.732170 BFGS: 289 09:14:00 -570.518756 30.847498 BFGS: 290 09:14:00 -572.098170 30.955523 BFGS: 291 09:14:00 -573.683224 31.056643 BFGS: 292 09:14:00 -575.273538 31.151067 BFGS: 293 09:14:00 -576.868828 31.240688 BFGS: 294 09:14:01 -578.468677 31.325744 BFGS: 295 09:14:01 -580.073072 31.405496 BFGS: 296 09:14:01 -581.681551 31.480192 BFGS: 297 09:14:01 -583.294096 31.549067 BFGS: 298 09:14:01 -584.910733 31.631148 BFGS: 299 09:14:01 -586.530772 31.729269 BFGS: 300 09:14:01 -588.155873 31.784003 BFGS: 301 09:14:01 -589.784166 31.828488 BFGS: 302 09:14:01 -591.415159 31.871023 BFGS: 303 09:14:01 -593.049028 31.913864 BFGS: 304 09:14:01 -594.684906 31.936872 BFGS: 305 09:14:01 -596.322398 31.951772 BFGS: 306 09:14:01 -597.961100 31.963256 BFGS: 307 09:14:01 -599.600924 31.961206 BFGS: 308 09:14:01 -601.241065 31.950248 BFGS: 309 09:14:01 -602.881409 31.929590 BFGS: 310 09:14:01 -604.521258 31.899224 BFGS: 311 09:14:01 -606.160461 31.858312 BFGS: 312 09:14:01 -607.798772 31.830718 BFGS: 313 09:14:01 -609.435964 31.768075 BFGS: 314 09:14:01 -611.070837 31.693812 BFGS: 315 09:14:01 -612.703721 31.643650 BFGS: 316 09:14:01 -614.334960 31.560904 BFGS: 317 09:14:01 -615.962766 31.448957 BFGS: 318 09:14:01 -617.586065 31.333312 BFGS: 319 09:14:02 -619.206198 31.193101 BFGS: 320 09:14:02 -620.819732 31.038084 BFGS: 321 09:14:02 -622.427194 30.867203 BFGS: 322 09:14:02 -624.027393 30.688434 BFGS: 323 09:14:02 -625.620943 30.484528 BFGS: 324 09:14:02 -627.205326 30.263590 BFGS: 325 09:14:02 -628.781174 30.028106 BFGS: 326 09:14:02 -630.346374 29.770492 BFGS: 327 09:14:02 -631.901594 29.502990 BFGS: 328 09:14:02 -633.444492 29.202766 BFGS: 329 09:14:02 -634.975118 28.881201 BFGS: 330 09:14:02 -636.491279 28.536687 BFGS: 331 09:14:02 -637.993260 28.169206 BFGS: 332 09:14:02 -639.478713 27.776628 BFGS: 333 09:14:02 -640.947926 27.359346 BFGS: 334 09:14:02 -642.398402 26.914656 BFGS: 335 09:14:02 -643.830410 26.443398 BFGS: 336 09:14:02 -645.241323 25.942240 BFGS: 337 09:14:02 -646.631358 25.412492 BFGS: 338 09:14:02 -647.997785 24.850165 BFGS: 339 09:14:02 -649.341667 24.274136 BFGS: 340 09:14:02 -650.659805 23.650070 BFGS: 341 09:14:02 -651.951794 22.988409 BFGS: 342 09:14:03 -653.215187 22.295795 BFGS: 343 09:14:03 -654.450126 21.568925 BFGS: 344 09:14:03 -655.653703 20.805393 BFGS: 345 09:14:03 -656.825725 20.016020 BFGS: 346 09:14:03 -657.962740 19.155352 BFGS: 347 09:14:03 -659.064151 18.253930 BFGS: 348 09:14:03 -660.127477 17.310510 BFGS: 349 09:14:03 -661.151835 16.312423 BFGS: 350 09:14:03 -662.134306 15.262248 BFGS: 351 09:14:03 -663.073762 14.162035 BFGS: 352 09:14:03 -663.967654 13.005130 BFGS: 353 09:14:04 -664.814860 11.794122 BFGS: 354 09:14:04 -665.612909 10.521752 BFGS: 355 09:14:04 -666.360766 9.192734 BFGS: 356 09:14:04 -667.056392 7.795164 BFGS: 357 09:14:04 -667.698610 6.334256 BFGS: 358 09:14:04 -668.286177 4.808653 BFGS: 359 09:14:04 -668.818892 3.214574 BFGS: 360 09:14:05 -669.267777 2.193495 BFGS: 361 09:14:05 -669.630882 2.126121 BFGS: 362 09:14:05 -669.927614 2.047490 BFGS: 363 09:14:05 -670.176397 2.208024 BFGS: 364 09:14:05 -670.391635 3.204606 BFGS: 365 09:14:05 -670.585388 4.042051 BFGS: 366 09:14:05 -670.766807 4.723692 BFGS: 367 09:14:05 -670.940317 5.272072 BFGS: 368 09:14:05 -671.110042 5.685663 BFGS: 369 09:14:05 -671.277625 5.972855 BFGS: 370 09:14:06 -671.443867 6.136950 BFGS: 371 09:14:06 -671.608718 6.183132 BFGS: 372 09:14:06 -671.771611 6.110258 BFGS: 373 09:14:06 -671.931694 5.904077 BFGS: 374 09:14:06 -672.086481 5.596620 BFGS: 375 09:14:06 -672.234868 5.144176 BFGS: 376 09:14:06 -672.373501 4.540777 BFGS: 377 09:14:06 -672.498867 3.747054 BFGS: 378 09:14:07 -672.605115 2.683937 BFGS: 379 09:14:07 -672.678791 1.115552 BFGS: 380 09:14:07 -672.695647 1.050332 BFGS: 381 09:14:07 -672.706822 1.032085 BFGS: 382 09:14:07 -672.709569 1.025652 BFGS: 383 09:14:07 -672.710573 1.030263 BFGS: 384 09:14:07 -672.711970 1.032608 BFGS: 385 09:14:08 -672.717068 1.043553 BFGS: 386 09:14:08 -672.732217 1.072417 BFGS: 387 09:14:08 -672.771899 1.142354 BFGS: 388 09:14:08 -672.887699 1.746578 BFGS: 389 09:14:08 -673.182517 3.234981 BFGS: 390 09:14:08 -673.519847 4.493587 BFGS: 391 09:14:09 -673.841716 5.807859 BFGS: 392 09:14:09 -674.374763 5.538548 BFGS: 393 09:14:09 -674.774759 5.938931 BFGS: 394 09:14:09 -675.189136 6.263556 BFGS: 395 09:14:09 -675.608417 6.490492 BFGS: 396 09:14:09 -676.030031 6.618104 BFGS: 397 09:14:10 -676.465941 6.462367 BFGS: 398 09:14:10 -676.905392 5.974074 BFGS: 399 09:14:10 -677.355861 5.039970 BFGS: 400 09:14:10 -677.790212 5.506525 BFGS: 401 09:14:10 -678.112308 5.844823 BFGS: 402 09:14:10 -678.563852 5.671684 BFGS: 403 09:14:11 -678.963770 5.188556 BFGS: 404 09:14:11 -679.383841 4.644415 BFGS: 405 09:14:11 -679.759593 4.404102 BFGS: 406 09:14:11 -680.123142 4.144024 BFGS: 407 09:14:11 -680.450336 4.006485 BFGS: 408 09:14:11 -680.753524 3.764877 BFGS: 409 09:14:12 -681.032225 3.565358 BFGS: 410 09:14:12 -681.293348 3.323554 BFGS: 411 09:14:12 -681.539364 3.263461 BFGS: 412 09:14:12 -681.773305 3.564933 BFGS: 413 09:14:12 -681.998115 3.832892 BFGS: 414 09:14:12 -682.214397 4.047957 BFGS: 415 09:14:12 -682.423717 4.217531 BFGS: 416 09:14:13 -682.626247 4.330907 BFGS: 417 09:14:13 -682.822607 4.393777 BFGS: 418 09:14:13 -683.012318 4.397633 BFGS: 419 09:14:13 -683.195740 4.345625 BFGS: 420 09:14:13 -683.370956 4.238792 BFGS: 421 09:14:14 -683.538351 4.076915 BFGS: 422 09:14:14 -683.696092 3.847143 BFGS: 423 09:14:14 -683.843598 3.565618 BFGS: 424 09:14:14 -683.978168 3.202758 BFGS: 425 09:14:14 -684.099620 2.802288 BFGS: 426 09:14:14 -684.203180 2.282612 BFGS: 427 09:14:15 -684.289437 1.797536 BFGS: 428 09:14:15 -684.347442 1.317169 BFGS: 429 09:14:15 -684.377099 0.785752 BFGS: 430 09:14:15 -684.393666 0.666270 BFGS: 431 09:14:15 -684.410320 0.411478 BFGS: 432 09:14:16 -684.414198 0.213460 BFGS: 433 09:14:16 -684.414660 0.120003 BFGS: 434 09:14:16 -684.414855 0.051303 BFGS: 435 09:14:16 -684.414935 0.014496 BFGS: 436 09:14:16 -684.414949 0.009646 BFGS: 437 09:14:16 -684.414949 0.003776 BFGS: 438 09:14:17 -684.414949 0.000215 BFGS: 439 09:14:17 -684.414949 0.000038 BFGS: 440 09:14:17 -684.414949 0.000015 BFGS: 441 09:14:17 -684.414949 0.000003 BFGS: 442 09:14:17 -684.414949 0.000001 BFGS: 443 09:14:17 -684.414949 0.000000 BFGS: 444 09:14:18 -684.414949 0.000000 BFGS: 445 09:14:18 -684.414949 0.000000 BFGS: 446 09:14:18 -684.414949 0.000000 BFGS: 447 09:14:18 -684.414949 0.000000 Minimization converged after 447 steps. Maximum force component: 3.584583920945738e-09 eV/Angstrom Maximum stress component: 4.262412652105274e-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 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.54856432e-01 0.00000000e+00] [4.45143568e-01 4.45143568e-01 0.00000000e+00] [4.45143568e-01 1.83609410e-32 0.00000000e+00] [1.00000000e+00 4.45143568e-01 0.00000000e+00] [5.54856432e-01 5.54856432e-01 0.00000000e+00] [6.29285155e-01 3.70714845e-01 4.33258235e-34] [6.29285155e-01 2.58570311e-01 0.00000000e+00] [7.41429689e-01 3.70714845e-01 0.00000000e+00] [3.70714845e-01 6.29285155e-01 0.00000000e+00] [3.70714845e-01 7.41429689e-01 0.00000000e+00] [2.58570311e-01 6.29285155e-01 7.34853534e-34] [1.66356718e-01 8.33643282e-01 0.00000000e+00] [1.66356718e-01 3.32713436e-01 0.00000000e+00] [6.67286564e-01 8.33643282e-01 0.00000000e+00] [8.33643282e-01 1.66356718e-01 0.00000000e+00] [8.33643282e-01 6.67286564e-01 2.02203574e-34] [3.32713436e-01 1.66356718e-01 4.63985934e-34] [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([[11.627494776427469, 7.546467911330204e-17, 6.388611845522817e-37], [-5.813747388213734, 10.069705858756913, 5.8083271085875035e-36], [5.0253325250869474e-36, 6.900490825186836e-36, 2.024627081118985]]) forces = [[ 1.99066074e-09 1.29303628e-26 -3.40725152e-29] [-9.95330369e-10 1.72396277e-09 5.96269017e-29] [-9.95330369e-10 -1.72396277e-09 -1.70362576e-29] [-1.99066074e-09 -1.28985884e-26 -8.51812881e-29] [ 9.95330369e-10 -1.72396277e-09 6.38859661e-30] [ 9.95330369e-10 1.72396277e-09 3.40725152e-29] [ 3.10434074e-09 -1.79229196e-09 -9.20105547e-46] [ 1.94160984e-25 3.58458392e-09 2.12953220e-29] [-3.10434074e-09 -1.79229196e-09 1.70362576e-29] [-3.10434074e-09 1.79229196e-09 -1.70362576e-29] [-1.94160984e-25 -3.58458392e-09 8.51812881e-30] [ 3.10434074e-09 1.79229196e-09 1.26123540e-45] [ 4.29000556e-10 -2.47683587e-10 -3.40725152e-29] [-7.48238793e-26 4.95367173e-10 -8.51812881e-30] [-4.29000556e-10 -2.47683587e-10 -1.74294878e-46] [-4.29000556e-10 2.47683587e-10 -1.70362576e-29] [ 2.31250910e-26 -4.95367173e-10 4.25906441e-30] [ 4.29000556e-10 2.47683587e-10 1.74294878e-46] [-2.91207390e-10 1.68128665e-10 -2.38507607e-28] [ 3.01533950e-27 -3.36257330e-10 1.70362576e-29] [ 2.91207390e-10 1.68128665e-10 1.87398834e-28] [ 2.91207390e-10 -1.68128665e-10 -2.72580122e-28] [-3.01533950e-27 3.36257330e-10 -4.25906441e-29] [-2.91207390e-10 -1.68128665e-10 1.02217546e-28] [ 4.73581890e-10 8.24253426e-11 -1.76912387e-10] [-3.08173385e-10 3.68921276e-10 -1.76912387e-10] [-1.65408504e-10 -4.51346618e-10 -1.76912387e-10] [-4.73581890e-10 -8.24253426e-11 -1.76912387e-10] [ 3.08173385e-10 -3.68921276e-10 -1.76912387e-10] [ 1.65408504e-10 4.51346618e-10 -1.76912387e-10] [-1.65408504e-10 4.51346618e-10 1.76912387e-10] [ 4.73581890e-10 -8.24253426e-11 1.76912387e-10] [-3.08173385e-10 -3.68921276e-10 1.76912387e-10] [ 1.65408504e-10 -4.51346618e-10 1.76912387e-10] [-4.73581890e-10 8.24253426e-11 1.76912387e-10] [ 3.08173385e-10 3.68921276e-10 1.76912387e-10]] stress = [ 4.26241265e-11 4.26241265e-11 -1.06720523e-11 -4.12731229e-31 7.14871459e-31 1.46649786e-26] energy per atom = -19.011526370284987 =============================================== 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