element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_jk2l_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: 1 Parameter values for parameter set 0: ['12.865', '0.3025651', '0.70410438', '0.59847704', '0.55929149', '0.77813309', '0.094857259', '0.66576469', '0.84538633'] 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 = [[0.70410438 0. 0. ] [0.59847704 0. 0.5 ] [0.55929149 0.44070851 0. ] [0.77813309 0.22186691 0. ] [0.09485726 0.66576469 0.84538633]] spacegroup = 177 cell = [[12.865, 0, 0], [-6.4325, 11.141416819687, 0], [0, 0, 3.8925]] ========================================= Step Time Energy fmax BFGS: 0 16:34:04 -229.745160 33.757672 BFGS: 1 16:34:04 -242.373228 15.213192 BFGS: 2 16:34:04 -248.595512 17.495844 BFGS: 3 16:34:05 -253.883238 12.503843 BFGS: 4 16:34:05 -259.292256 9.674292 BFGS: 5 16:34:05 -263.929708 7.391371 BFGS: 6 16:34:05 -267.229186 5.074720 BFGS: 7 16:34:05 -269.179835 4.076809 BFGS: 8 16:34:05 -270.733813 4.072706 BFGS: 9 16:34:05 -272.274727 4.364228 BFGS: 10 16:34:05 -274.449969 5.616451 BFGS: 11 16:34:05 -277.004012 7.181803 BFGS: 12 16:34:06 -280.129011 8.983159 BFGS: 13 16:34:06 -283.772180 9.962340 BFGS: 14 16:34:06 -287.252141 5.811184 BFGS: 15 16:34:06 -288.312069 19.049939 BFGS: 16 16:34:06 -290.197602 4.008162 BFGS: 17 16:34:06 -291.042855 4.068527 BFGS: 18 16:34:06 -291.795184 4.040921 BFGS: 19 16:34:06 -292.529357 4.012880 BFGS: 20 16:34:07 -293.264160 3.985450 BFGS: 21 16:34:07 -294.005283 3.959201 BFGS: 22 16:34:07 -294.751832 3.933120 BFGS: 23 16:34:07 -295.485358 3.905537 BFGS: 24 16:34:07 -296.184201 3.869218 BFGS: 25 16:34:07 -296.831061 3.827206 BFGS: 26 16:34:07 -297.420249 3.781166 BFGS: 27 16:34:08 -297.962052 3.732490 BFGS: 28 16:34:08 -298.471129 3.689328 BFGS: 29 16:34:08 -298.961825 3.644415 BFGS: 30 16:34:08 -299.438867 3.684154 BFGS: 31 16:34:08 -299.905602 3.795075 BFGS: 32 16:34:08 -300.363709 3.896989 BFGS: 33 16:34:08 -300.813986 3.992264 BFGS: 34 16:34:08 -301.256797 4.083059 BFGS: 35 16:34:08 -301.692687 4.170878 BFGS: 36 16:34:08 -302.120073 4.255766 BFGS: 37 16:34:08 -302.541215 4.340684 BFGS: 38 16:34:08 -302.956288 4.425411 BFGS: 39 16:34:08 -303.365624 4.510790 BFGS: 40 16:34:08 -303.769751 4.596899 BFGS: 41 16:34:08 -304.169245 4.684095 BFGS: 42 16:34:08 -304.564730 4.772350 BFGS: 43 16:34:08 -304.956733 4.861673 BFGS: 44 16:34:08 -305.345849 4.951854 BFGS: 45 16:34:09 -305.732349 5.042594 BFGS: 46 16:34:09 -306.116469 5.133910 BFGS: 47 16:34:09 -306.498863 5.225737 BFGS: 48 16:34:09 -306.881707 5.318738 BFGS: 49 16:34:09 -307.271749 5.413945 BFGS: 50 16:34:09 -307.678976 5.514951 BFGS: 51 16:34:09 -308.116298 5.624928 BFGS: 52 16:34:09 -308.596670 5.748576 BFGS: 53 16:34:09 -309.133290 5.889905 BFGS: 54 16:34:09 -309.736574 6.053420 BFGS: 55 16:34:09 -310.419464 6.249938 BFGS: 56 16:34:09 -311.180775 6.470790 BFGS: 57 16:34:09 -312.010641 6.720279 BFGS: 58 16:34:09 -312.894800 6.994910 BFGS: 59 16:34:09 -313.815833 7.289157 BFGS: 60 16:34:09 -314.755278 7.595787 BFGS: 61 16:34:09 -315.696219 7.912995 BFGS: 62 16:34:09 -316.621214 8.219444 BFGS: 63 16:34:09 -317.522525 8.515708 BFGS: 64 16:34:09 -318.396675 8.799026 BFGS: 65 16:34:09 -319.236717 9.064470 BFGS: 66 16:34:09 -320.039997 9.309423 BFGS: 67 16:34:09 -320.805286 9.532287 BFGS: 68 16:34:09 -321.532656 9.732402 BFGS: 69 16:34:09 -322.222852 9.909697 BFGS: 70 16:34:09 -322.877162 10.064556 BFGS: 71 16:34:09 -323.497301 10.197654 BFGS: 72 16:34:09 -324.086162 10.310097 BFGS: 73 16:34:09 -324.645439 10.403045 BFGS: 74 16:34:09 -325.180554 10.473058 BFGS: 75 16:34:09 -325.695255 10.533474 BFGS: 76 16:34:09 -326.194199 10.581846 BFGS: 77 16:34:09 -326.679677 10.613982 BFGS: 78 16:34:09 -327.166340 10.648211 BFGS: 79 16:34:09 -327.649207 10.678622 BFGS: 80 16:34:10 -328.133782 10.707870 BFGS: 81 16:34:10 -328.623832 10.738345 BFGS: 82 16:34:10 -329.122887 10.772284 BFGS: 83 16:34:10 -329.634780 10.812240 BFGS: 84 16:34:10 -330.157740 10.857557 BFGS: 85 16:34:10 -330.699702 10.913215 BFGS: 86 16:34:10 -331.249705 10.972890 BFGS: 87 16:34:10 -331.804878 11.038918 BFGS: 88 16:34:10 -332.366689 11.103339 BFGS: 89 16:34:10 -332.929582 11.167227 BFGS: 90 16:34:10 -333.490201 11.228590 BFGS: 91 16:34:10 -334.050497 11.287781 BFGS: 92 16:34:10 -334.620684 11.349488 BFGS: 93 16:34:10 -335.196156 11.413081 BFGS: 94 16:34:10 -335.773043 11.476043 BFGS: 95 16:34:10 -336.351800 11.538283 BFGS: 96 16:34:10 -336.933426 11.599789 BFGS: 97 16:34:10 -337.539740 11.671614 BFGS: 98 16:34:10 -338.140912 11.741430 BFGS: 99 16:34:10 -338.743112 11.809837 BFGS: 100 16:34:10 -339.344011 11.875633 BFGS: 101 16:34:10 -339.946411 11.939708 BFGS: 102 16:34:10 -340.553462 12.003878 BFGS: 103 16:34:10 -341.165360 12.068466 BFGS: 104 16:34:10 -341.782046 12.133739 BFGS: 105 16:34:10 -342.405098 12.200492 BFGS: 106 16:34:10 -343.034631 12.268973 BFGS: 107 16:34:10 -343.670854 12.339326 BFGS: 108 16:34:10 -344.313384 12.411382 BFGS: 109 16:34:10 -344.961783 12.484855 BFGS: 110 16:34:10 -345.615515 12.559378 BFGS: 111 16:34:10 -346.274379 12.634628 BFGS: 112 16:34:10 -346.948469 12.715788 BFGS: 113 16:34:10 -347.626590 12.797704 BFGS: 114 16:34:11 -348.313486 12.877935 BFGS: 115 16:34:11 -349.008606 12.963904 BFGS: 116 16:34:11 -349.710201 13.052113 BFGS: 117 16:34:11 -350.412526 13.139377 BFGS: 118 16:34:11 -351.115656 13.224655 BFGS: 119 16:34:11 -351.818867 13.307261 BFGS: 120 16:34:11 -352.523988 13.387731 BFGS: 121 16:34:11 -353.234720 13.467486 BFGS: 122 16:34:11 -353.951567 13.547789 BFGS: 123 16:34:11 -354.684798 13.632705 BFGS: 124 16:34:11 -355.428038 13.721845 BFGS: 125 16:34:11 -356.181199 13.814568 BFGS: 126 16:34:11 -356.940826 13.909154 BFGS: 127 16:34:11 -357.705441 14.004306 BFGS: 128 16:34:11 -358.475935 14.104321 BFGS: 129 16:34:11 -359.253576 14.200967 BFGS: 130 16:34:11 -360.033150 14.296286 BFGS: 131 16:34:11 -360.817097 14.390647 BFGS: 132 16:34:11 -361.605956 14.484402 BFGS: 133 16:34:11 -362.404090 14.579846 BFGS: 134 16:34:11 -363.211120 14.676578 BFGS: 135 16:34:11 -364.026306 14.774820 BFGS: 136 16:34:11 -364.852635 14.875572 BFGS: 137 16:34:11 -365.688990 14.978908 BFGS: 138 16:34:11 -366.536430 15.085045 BFGS: 139 16:34:11 -367.393428 15.193587 BFGS: 140 16:34:11 -368.258588 15.305594 BFGS: 141 16:34:11 -369.135784 15.418674 BFGS: 142 16:34:11 -370.021054 15.533149 BFGS: 143 16:34:11 -370.915170 15.648793 BFGS: 144 16:34:11 -371.816360 15.765151 BFGS: 145 16:34:11 -372.725143 15.881882 BFGS: 146 16:34:11 -373.641737 15.998993 BFGS: 147 16:34:12 -374.567409 16.116782 BFGS: 148 16:34:12 -375.503459 16.235756 BFGS: 149 16:34:12 -376.451401 16.356488 BFGS: 150 16:34:12 -377.412796 16.479521 BFGS: 151 16:34:12 -378.393142 16.606109 BFGS: 152 16:34:12 -379.390885 16.736971 BFGS: 153 16:34:12 -380.410052 16.871925 BFGS: 154 16:34:12 -381.446815 17.007470 BFGS: 155 16:34:12 -382.505663 17.150672 BFGS: 156 16:34:12 -383.583703 17.297346 BFGS: 157 16:34:12 -384.679690 17.446302 BFGS: 158 16:34:12 -385.794515 17.596468 BFGS: 159 16:34:12 -386.933797 17.748304 BFGS: 160 16:34:12 -388.099003 17.900759 BFGS: 161 16:34:12 -389.298523 18.054899 BFGS: 162 16:34:12 -390.539853 18.209638 BFGS: 163 16:34:12 -391.839243 18.364886 BFGS: 164 16:34:12 -393.215370 18.521405 BFGS: 165 16:34:12 -394.701338 18.667611 BFGS: 166 16:34:12 -396.314059 18.792119 BFGS: 167 16:34:12 -398.096069 18.880584 BFGS: 168 16:34:12 -400.122806 18.831817 BFGS: 169 16:34:12 -402.458385 18.514379 BFGS: 170 16:34:12 -406.397669 16.755441 BFGS: 171 16:34:12 -407.965557 15.978184 BFGS: 172 16:34:12 -409.362030 15.407615 BFGS: 173 16:34:12 -410.695676 14.877342 BFGS: 174 16:34:12 -412.016599 14.698453 BFGS: 175 16:34:12 -413.327633 14.835324 BFGS: 176 16:34:12 -414.633688 14.978656 BFGS: 177 16:34:12 -415.933981 15.115057 BFGS: 178 16:34:13 -417.228195 15.250869 BFGS: 179 16:34:13 -418.517584 15.387635 BFGS: 180 16:34:13 -419.801007 15.526276 BFGS: 181 16:34:13 -421.078342 15.670788 BFGS: 182 16:34:13 -422.349582 15.807739 BFGS: 183 16:34:13 -423.616686 15.945677 BFGS: 184 16:34:13 -424.877839 16.083547 BFGS: 185 16:34:13 -426.133720 16.225102 BFGS: 186 16:34:13 -427.383529 16.363154 BFGS: 187 16:34:13 -428.628818 16.502602 BFGS: 188 16:34:13 -429.867794 16.641478 BFGS: 189 16:34:13 -431.101998 16.783611 BFGS: 190 16:34:13 -432.329013 16.921894 BFGS: 191 16:34:13 -433.553619 17.063081 BFGS: 192 16:34:13 -434.771563 17.202536 BFGS: 193 16:34:13 -435.985776 17.344203 BFGS: 194 16:34:13 -437.193752 17.484256 BFGS: 195 16:34:13 -438.398204 17.626504 BFGS: 196 16:34:13 -439.597233 17.769591 BFGS: 197 16:34:13 -440.792564 17.915642 BFGS: 198 16:34:13 -441.984541 18.053538 BFGS: 199 16:34:13 -443.178739 18.201105 BFGS: 200 16:34:13 -444.364266 18.339817 BFGS: 201 16:34:13 -445.550722 18.486999 BFGS: 202 16:34:13 -446.729818 18.627166 BFGS: 203 16:34:13 -447.908787 18.773872 BFGS: 204 16:34:13 -449.082104 18.915260 BFGS: 205 16:34:13 -450.254720 20.205740 BFGS: 206 16:34:14 -451.421423 21.689974 BFGS: 207 16:34:14 -452.589031 23.278352 BFGS: 208 16:34:14 -453.753242 24.810176 BFGS: 209 16:34:14 -454.916509 26.474374 BFGS: 210 16:34:14 -456.078801 28.006568 BFGS: 211 16:34:14 -457.239672 29.693790 BFGS: 212 16:34:14 -458.398039 31.275332 BFGS: 213 16:34:14 -459.556529 32.957933 BFGS: 214 16:34:14 -460.712423 34.599166 BFGS: 215 16:34:14 -461.866781 36.324250 BFGS: 216 16:34:14 -463.021703 37.994812 BFGS: 217 16:34:14 -464.176011 39.752079 BFGS: 218 16:34:14 -465.329465 41.457938 BFGS: 219 16:34:14 -466.482448 43.263389 BFGS: 220 16:34:14 -467.638101 44.993174 BFGS: 221 16:34:14 -468.794034 46.860346 BFGS: 222 16:34:14 -469.949367 48.613476 BFGS: 223 16:34:14 -471.104845 50.523783 BFGS: 224 16:34:14 -472.261512 52.317221 BFGS: 225 16:34:14 -473.416170 54.248968 BFGS: 226 16:34:14 -474.575043 56.108759 BFGS: 227 16:34:14 -475.734084 58.087108 BFGS: 228 16:34:14 -476.895590 59.995849 BFGS: 229 16:34:14 -478.058935 62.031664 BFGS: 230 16:34:14 -479.225095 64.019194 BFGS: 231 16:34:14 -480.394030 66.113937 BFGS: 232 16:34:14 -481.566378 68.177888 BFGS: 233 16:34:14 -482.743529 70.360966 BFGS: 234 16:34:15 -483.923702 72.519230 BFGS: 235 16:34:15 -485.107174 74.785741 BFGS: 236 16:34:15 -486.293287 77.055248 BFGS: 237 16:34:15 -487.480961 79.404677 BFGS: 238 16:34:15 -488.669219 81.786952 BFGS: 239 16:34:15 -489.857474 84.225463 BFGS: 240 16:34:15 -491.043770 86.692485 BFGS: 241 16:34:15 -492.228275 89.214610 BFGS: 242 16:34:15 -493.410504 91.764854 BFGS: 243 16:34:15 -494.589300 94.403188 BFGS: 244 16:34:15 -495.768653 97.002456 BFGS: 245 16:34:15 -496.936430 99.747940 BFGS: 246 16:34:15 -498.106644 102.396118 BFGS: 247 16:34:15 -499.265919 105.266719 BFGS: 248 16:34:15 -500.426594 107.967009 BFGS: 249 16:34:15 -501.576130 110.877044 BFGS: 250 16:34:16 -502.724911 113.675663 BFGS: 251 16:34:16 -503.864083 116.621607 BFGS: 252 16:34:16 -504.998724 119.497946 BFGS: 253 16:34:16 -506.125006 122.489422 BFGS: 254 16:34:16 -507.246118 125.426020 BFGS: 255 16:34:16 -508.360118 128.426823 BFGS: 256 16:34:17 -509.467339 131.429340 BFGS: 257 16:34:17 -510.564404 134.452565 BFGS: 258 16:34:17 -511.653327 137.492105 BFGS: 259 16:34:17 -512.732046 140.538267 BFGS: 260 16:34:17 -513.801566 143.597806 BFGS: 261 16:34:17 -514.859926 146.657212 BFGS: 262 16:34:18 -515.908048 149.729103 BFGS: 263 16:34:18 -516.944206 152.792890 BFGS: 264 16:34:18 -517.968920 155.876462 BFGS: 265 16:34:18 -518.979124 158.922581 BFGS: 266 16:34:18 -519.982293 162.028005 BFGS: 267 16:34:18 -520.964625 165.030604 BFGS: 268 16:34:19 -521.941690 168.196354 BFGS: 269 16:34:19 -522.894788 171.113076 BFGS: 270 16:34:19 -523.842278 174.385420 BFGS: 271 16:34:19 -524.766721 177.129736 BFGS: 272 16:34:19 -525.680069 180.608152 BFGS: 273 16:34:19 -526.579256 183.121643 BFGS: 274 16:34:19 -527.450653 186.710363 BFGS: 275 16:34:20 -528.325348 189.246406 BFGS: 276 16:34:20 -529.159368 192.628202 BFGS: 277 16:34:20 -530.001041 195.356790 BFGS: 278 16:34:20 -530.804188 198.499141 BFGS: 279 16:34:20 -531.610115 201.358787 BFGS: 280 16:34:20 -532.385025 204.350581 BFGS: 281 16:34:20 -533.157453 207.239865 BFGS: 282 16:34:20 -533.905880 210.133371 BFGS: 283 16:34:21 -534.648655 213.004367 BFGS: 284 16:34:21 -535.373039 215.831976 BFGS: 285 16:34:21 -536.092347 218.665479 BFGS: 286 16:34:21 -536.796021 221.423960 BFGS: 287 16:34:21 -537.494639 224.209428 BFGS: 288 16:34:22 -538.180770 226.901663 BFGS: 289 16:34:22 -538.863137 229.638393 BFGS: 290 16:34:22 -539.535109 232.307686 BFGS: 291 16:34:22 -540.205331 234.946103 BFGS: 292 16:34:22 -540.866452 237.544972 BFGS: 293 16:34:23 -541.527714 240.125097 BFGS: 294 16:34:23 -542.179997 242.652825 BFGS: 295 16:34:23 -542.835163 245.173584 BFGS: 296 16:34:23 -543.481250 247.623844 BFGS: 297 16:34:23 -544.134025 250.077495 BFGS: 298 16:34:23 -544.775804 252.471852 BFGS: 299 16:34:24 -545.424569 254.833312 BFGS: 300 16:34:24 -546.066735 257.167068 BFGS: 301 16:34:24 -546.713271 259.431499 BFGS: 302 16:34:24 -547.357132 261.693954 BFGS: 303 16:34:24 -548.003877 263.843374 BFGS: 304 16:34:24 -548.650597 266.035534 BFGS: 305 16:34:25 -549.300301 268.046483 BFGS: 306 16:34:25 -549.950471 270.175349 BFGS: 307 16:34:25 -550.604840 272.004209 BFGS: 308 16:34:25 -551.260015 274.100533 BFGS: 309 16:34:25 -551.921031 275.684277 BFGS: 310 16:34:26 -552.581788 277.796042 BFGS: 311 16:34:26 -553.249652 279.100664 BFGS: 312 16:34:26 -553.918296 281.118616 BFGS: 313 16:34:26 -554.593636 282.300710 BFGS: 314 16:34:26 -555.271383 284.110868 BFGS: 315 16:34:26 -555.956588 285.223768 BFGS: 316 16:34:27 -556.644984 286.770706 BFGS: 317 16:34:27 -557.342473 287.817325 BFGS: 318 16:34:27 -558.043896 289.077534 BFGS: 319 16:34:27 -558.754771 290.006099 BFGS: 320 16:34:27 -559.470832 291.002773 BFGS: 321 16:34:28 -560.198337 291.755557 BFGS: 322 16:34:28 -560.929746 292.543802 BFGS: 323 16:34:28 -561.675107 293.070057 BFGS: 324 16:34:28 -562.424859 293.585807 BFGS: 325 16:34:28 -563.190119 293.895282 BFGS: 326 16:34:29 -563.960887 294.146064 BFGS: 327 16:34:29 -564.747809 294.209784 BFGS: 328 16:34:29 -565.540493 294.203986 BFGS: 329 16:34:29 -566.352237 293.994776 BFGS: 330 16:34:29 -567.171277 293.697689 BFGS: 331 16:34:30 -568.011405 293.190962 BFGS: 332 16:34:30 -568.859709 292.596272 BFGS: 333 16:34:30 -569.730937 291.777114 BFGS: 334 16:34:30 -570.612949 290.853522 BFGS: 335 16:34:31 -571.517891 289.722566 BFGS: 336 16:34:31 -572.437594 288.449725 BFGS: 337 16:34:31 -573.382714 286.959198 BFGS: 338 16:34:32 -574.344817 285.317880 BFGS: 339 16:34:32 -575.335381 283.447266 BFGS: 340 16:34:32 -576.345685 281.417883 BFGS: 341 16:34:32 -577.387660 279.139867 BFGS: 342 16:34:33 -578.452310 276.694615 BFGS: 343 16:34:33 -579.552717 273.986903 BFGS: 344 16:34:33 -580.679614 271.098060 BFGS: 345 16:34:33 -581.845909 267.939056 BFGS: 346 16:34:33 -583.042540 264.587490 BFGS: 347 16:34:34 -584.285337 260.937670 BFGS: 348 16:34:34 -585.564156 257.077154 BFGS: 349 16:34:34 -586.894776 252.913849 BFGS: 350 16:34:34 -588.268644 248.524863 BFGS: 351 16:34:35 -589.698795 243.809314 BFGS: 352 16:34:35 -591.181796 238.838509 BFGS: 353 16:34:35 -592.731627 233.494698 BFGS: 354 16:34:35 -594.342759 227.918511 BFGS: 355 16:34:36 -596.031787 221.939709 BFGS: 356 16:34:36 -597.793909 215.678969 BFGS: 357 16:34:36 -599.650290 208.979426 BFGS: 358 16:34:36 -601.594061 201.942856 BFGS: 359 16:34:37 -603.651372 194.431480 BFGS: 360 16:34:37 -605.820611 186.493793 BFGS: 361 16:34:37 -608.130706 178.003225 BFGS: 362 16:34:38 -610.586070 168.946027 BFGS: 363 16:34:38 -613.233835 159.105611 BFGS: 364 16:34:38 -616.096776 148.373760 BFGS: 365 16:34:38 -619.266662 136.263777 BFGS: 366 16:34:38 -622.821648 122.181967 BFGS: 367 16:34:39 -626.109137 108.356017 BFGS: 368 16:34:39 -629.054230 95.393616 BFGS: 369 16:34:39 -631.812078 83.396001 BFGS: 370 16:34:39 -634.602462 72.495979 BFGS: 371 16:34:40 -637.356784 63.567212 BFGS: 372 16:34:40 -639.616439 57.609331 BFGS: 373 16:34:40 -641.613657 53.159555 BFGS: 374 16:34:40 -643.515915 49.359577 BFGS: 375 16:34:40 -645.234836 46.168359 BFGS: 376 16:34:41 -646.905899 43.119317 BFGS: 377 16:34:41 -648.370131 40.517732 BFGS: 378 16:34:41 -649.815746 37.847602 BFGS: 379 16:34:41 -651.030611 35.678810 BFGS: 380 16:34:42 -652.236382 33.375278 BFGS: 381 16:34:42 -653.233227 31.650276 BFGS: 382 16:34:42 -654.203630 29.963464 BFGS: 383 16:34:43 -655.037351 28.898847 BFGS: 384 16:34:43 -655.848076 28.220123 BFGS: 385 16:34:43 -656.615482 28.232562 BFGS: 386 16:34:43 -657.400821 28.849854 BFGS: 387 16:34:44 -658.161164 30.043168 BFGS: 388 16:34:44 -658.741828 31.725140 BFGS: 389 16:34:44 -658.879426 33.408597 BFGS: 390 16:34:44 -659.099997 32.614211 BFGS: 391 16:34:45 -659.507433 31.198689 BFGS: 392 16:34:45 -659.898274 30.295521 BFGS: 393 16:34:45 -660.256113 29.300402 BFGS: 394 16:34:46 -660.608342 28.414415 BFGS: 395 16:34:46 -660.951545 27.317058 BFGS: 396 16:34:46 -661.258773 25.838647 BFGS: 397 16:34:46 -661.421971 23.877126 BFGS: 398 16:34:47 -661.537500 21.661626 BFGS: 399 16:34:47 -661.731562 16.410344 BFGS: 400 16:34:47 -661.849325 11.627741 BFGS: 401 16:34:47 -661.952143 6.990873 BFGS: 402 16:34:48 -662.060150 3.073172 BFGS: 403 16:34:48 -662.141756 1.676866 BFGS: 404 16:34:48 -662.169880 2.675742 BFGS: 405 16:34:48 -662.212957 2.236061 BFGS: 406 16:34:49 -662.270221 2.359382 BFGS: 407 16:34:49 -662.430157 3.568313 BFGS: 408 16:34:49 -662.643445 5.154101 BFGS: 409 16:34:49 -662.888981 6.493507 BFGS: 410 16:34:49 -663.105689 7.959750 BFGS: 411 16:34:50 -663.807813 9.436267 BFGS: 412 16:34:50 -664.331335 10.193467 BFGS: 413 16:34:50 -665.383567 11.092818 BFGS: 414 16:34:50 -666.340690 11.973642 BFGS: 415 16:34:51 -667.366779 13.011188 BFGS: 416 16:34:51 -668.095103 14.189124 BFGS: 417 16:34:51 -669.074657 14.473522 BFGS: 418 16:34:51 -669.830855 14.826449 BFGS: 419 16:34:52 -670.595951 15.264020 BFGS: 420 16:34:52 -671.374886 15.731908 BFGS: 421 16:34:52 -672.167721 16.210930 BFGS: 422 16:34:52 -673.000234 16.711443 BFGS: 423 16:34:53 -673.880087 17.237815 BFGS: 424 16:34:53 -674.819662 17.785598 BFGS: 425 16:34:53 -675.824525 18.368547 BFGS: 426 16:34:53 -676.897771 18.965971 BFGS: 427 16:34:54 -678.042200 19.608076 BFGS: 428 16:34:54 -679.263407 20.246870 BFGS: 429 16:34:54 -680.563160 20.940809 BFGS: 430 16:34:54 -681.950351 21.597447 BFGS: 431 16:34:54 -683.438520 22.394331 BFGS: 432 16:34:55 -685.033607 22.946132 BFGS: 433 16:34:55 -686.438898 23.030105 BFGS: 434 16:34:55 -688.424212 24.059861 BFGS: 435 16:34:55 -690.395527 24.839787 BFGS: 436 16:34:55 -692.788284 25.978650 BFGS: 437 16:34:56 -695.023093 26.567574 BFGS: 438 16:34:56 -697.250861 27.146331 BFGS: 439 16:34:56 -699.448046 27.716973 BFGS: 440 16:34:56 -701.574997 32.404968 BFGS: 441 16:34:56 -703.697262 39.683887 BFGS: 442 16:34:57 -705.747542 46.829586 BFGS: 443 16:34:57 -707.820807 55.120980 BFGS: 444 16:34:57 -709.872274 62.959522 BFGS: 445 16:34:57 -712.504706 76.490070 BFGS: 446 16:34:58 -715.048534 89.680461 BFGS: 447 16:34:58 -716.991289 102.134368 BFGS: 448 16:34:58 -719.580660 117.932705 BFGS: 449 16:34:58 -722.154758 134.132910 BFGS: 450 16:34:58 -724.676888 150.477172 BFGS: 451 16:34:58 -727.068127 166.174920 BFGS: 452 16:34:59 -729.270478 180.367775 BFGS: 453 16:34:59 -731.245515 192.248743 BFGS: 454 16:34:59 -733.021802 201.600877 BFGS: 455 16:34:59 -734.661676 208.667913 BFGS: 456 16:34:59 -736.214621 213.851948 BFGS: 457 16:35:00 -737.722426 217.487045 BFGS: 458 16:35:00 -739.212216 219.881517 BFGS: 459 16:35:00 -740.704860 221.300905 BFGS: 460 16:35:00 -742.214112 221.927091 BFGS: 461 16:35:01 -743.746780 221.913014 BFGS: 462 16:35:01 -745.315439 221.352676 BFGS: 463 16:35:01 -746.925785 220.321993 BFGS: 464 16:35:01 -748.583391 218.877073 BFGS: 465 16:35:02 -750.292974 217.059223 BFGS: 466 16:35:02 -752.059478 214.901676 BFGS: 467 16:35:02 -753.888053 212.431952 BFGS: 468 16:35:02 -755.783975 209.673718 BFGS: 469 16:35:03 -757.752816 206.644507 BFGS: 470 16:35:03 -759.791833 203.397357 BFGS: 471 16:35:03 -761.924146 199.901851 BFGS: 472 16:35:03 -764.145075 196.184043 BFGS: 473 16:35:03 -766.462181 192.270691 BFGS: 474 16:35:04 -768.881152 188.174158 BFGS: 475 16:35:04 -771.411500 183.910265 BFGS: 476 16:35:04 -774.059124 179.490909 BFGS: 477 16:35:04 -776.831258 174.928132 BFGS: 478 16:35:05 -779.739297 170.224798 BFGS: 479 16:35:05 -782.789492 165.377714 BFGS: 480 16:35:05 -785.992854 160.379059 BFGS: 481 16:35:05 -789.361835 155.204159 BFGS: 482 16:35:05 -792.910661 149.811413 BFGS: 483 16:35:06 -796.660287 144.106848 BFGS: 484 16:35:06 -800.653369 137.917612 BFGS: 485 16:35:06 -804.916412 131.013309 BFGS: 486 16:35:06 -809.636001 122.656072 BFGS: 487 16:35:06 -815.092625 111.169994 BFGS: 488 16:35:07 -819.867854 97.981001 BFGS: 489 16:35:07 -823.950465 83.713772 BFGS: 490 16:35:07 -826.854096 73.614700 BFGS: 491 16:35:07 -828.973856 66.927258 BFGS: 492 16:35:08 -830.798281 61.603466 BFGS: 493 16:35:08 -832.452089 56.990658 BFGS: 494 16:35:08 -833.957324 52.904064 BFGS: 495 16:35:08 -835.357307 49.125113 BFGS: 496 16:35:09 -836.645710 45.637229 BFGS: 497 16:35:09 -837.852932 44.470059 BFGS: 498 16:35:09 -838.961595 44.652432 BFGS: 499 16:35:09 -839.999303 44.847606 BFGS: 500 16:35:09 -840.942628 45.097022 BFGS: 501 16:35:10 -841.817024 45.360223 BFGS: 502 16:35:10 -842.596227 45.686350 BFGS: 503 16:35:10 -843.306700 46.019705 BFGS: 504 16:35:10 -843.917588 46.421431 BFGS: 505 16:35:10 -844.457397 46.816440 BFGS: 506 16:35:11 -844.893474 47.290597 BFGS: 507 16:35:11 -845.255870 47.724068 BFGS: 508 16:35:11 -845.508629 48.268508 BFGS: 509 16:35:11 -845.681678 48.727557 BFGS: 510 16:35:11 -845.744093 49.324902 BFGS: 511 16:35:11 -845.769978 49.263255 BFGS: 512 16:35:12 -845.817458 49.254839 BFGS: 513 16:35:12 -845.882736 49.173183 BFGS: 514 16:35:12 -845.929637 49.067095 BFGS: 515 16:35:12 -846.059078 48.724819 BFGS: 516 16:35:13 -846.264203 48.171698 BFGS: 517 16:35:13 -846.565002 47.396994 BFGS: 518 16:35:13 -846.988689 46.287044 BFGS: 519 16:35:13 -847.583532 44.537384 BFGS: 520 16:35:14 -848.111269 42.702938 BFGS: 521 16:35:14 -848.478854 41.927841 BFGS: 522 16:35:14 -848.954751 41.419938 BFGS: 523 16:35:14 -849.525555 40.937942 BFGS: 524 16:35:15 -850.261974 40.290481 BFGS: 525 16:35:15 -851.189487 39.391873 BFGS: 526 16:35:15 -852.305649 38.194859 BFGS: 527 16:35:15 -853.600984 36.649392 BFGS: 528 16:35:15 -855.043511 34.730904 BFGS: 529 16:35:16 -856.599759 32.408701 BFGS: 530 16:35:16 -858.223274 29.679784 BFGS: 531 16:35:16 -859.864335 26.561117 BFGS: 532 16:35:16 -861.490168 23.032714 BFGS: 533 16:35:16 -863.060771 19.089663 BFGS: 534 16:35:17 -864.541840 14.686194 BFGS: 535 16:35:17 -865.896527 9.648901 BFGS: 536 16:35:17 -867.060000 5.676216 BFGS: 537 16:35:17 -867.705571 2.693560 BFGS: 538 16:35:17 -867.853442 2.064841 BFGS: 539 16:35:17 -867.955462 0.893312 BFGS: 540 16:35:17 -867.965452 0.316338 BFGS: 541 16:35:18 -867.966254 0.128231 BFGS: 542 16:35:18 -867.966385 0.046755 BFGS: 543 16:35:18 -867.966395 0.008686 BFGS: 544 16:35:18 -867.966396 0.002547 BFGS: 545 16:35:18 -867.966396 0.001563 BFGS: 546 16:35:18 -867.966396 0.000713 BFGS: 547 16:35:18 -867.966396 0.000060 BFGS: 548 16:35:18 -867.966396 0.000048 BFGS: 549 16:35:18 -867.966396 0.000020 BFGS: 550 16:35:19 -867.966396 0.000003 BFGS: 551 16:35:19 -867.966396 0.000000 BFGS: 552 16:35:19 -867.966396 0.000000 BFGS: 553 16:35:19 -867.966396 0.000000 Minimization converged after 553 steps. Maximum force component: 1.6037332487695438e-09 eV/Angstrom Maximum stress component: 1.0212581384675522e-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 = [[6.12983045e-01 3.64955546e-32 0.00000000e+00] [1.00000000e+00 6.12983045e-01 0.00000000e+00] [3.87016955e-01 3.87016955e-01 4.10809209e-32] [3.87016955e-01 0.00000000e+00 7.93165244e-33] [1.00000000e+00 3.87016955e-01 4.59146907e-32] [6.12983045e-01 6.12983045e-01 0.00000000e+00] [5.51760566e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.51760566e-01 5.00000000e-01] [4.48239434e-01 4.48239434e-01 5.00000000e-01] [4.48239434e-01 3.64798568e-33 5.00000000e-01] [1.00000000e+00 4.48239434e-01 5.00000000e-01] [5.51760566e-01 5.51760566e-01 5.00000000e-01] [5.30887063e-01 4.69112937e-01 0.00000000e+00] [5.30887063e-01 6.17741251e-02 0.00000000e+00] [9.38225875e-01 4.69112937e-01 0.00000000e+00] [4.69112937e-01 5.30887063e-01 1.78844256e-34] [4.69112937e-01 9.38225875e-01 3.88079359e-35] [6.17741251e-02 5.30887063e-01 0.00000000e+00] [7.04045603e-01 2.95954397e-01 1.30447756e-35] [7.04045603e-01 4.08091206e-01 2.52663127e-34] [5.91908794e-01 2.95954397e-01 5.50041587e-34] [2.95954397e-01 7.04045603e-01 0.00000000e+00] [2.95954397e-01 5.91908794e-01 3.73129619e-34] [4.08091206e-01 7.04045603e-01 2.56894945e-35] [1.57046290e-01 6.67630025e-01 5.00000000e-01] [3.32369975e-01 4.89416265e-01 5.00000000e-01] [5.10583735e-01 8.42953710e-01 5.00000000e-01] [8.42953710e-01 3.32369975e-01 5.00000000e-01] [6.67630025e-01 5.10583735e-01 5.00000000e-01] [4.89416265e-01 1.57046290e-01 5.00000000e-01] [6.67630025e-01 1.57046290e-01 5.00000000e-01] [4.89416265e-01 3.32369975e-01 5.00000000e-01] [8.42953710e-01 5.10583735e-01 5.00000000e-01] [3.32369975e-01 8.42953710e-01 5.00000000e-01] [5.10583735e-01 6.67630025e-01 5.00000000e-01] [1.57046290e-01 4.89416265e-01 5.00000000e-01]] cellpar = Cell([[11.69960272737436, -5.918352114622902e-17, 4.1287350826282596e-35], [-5.84980136368718, 10.1321531760919, -3.190683713701332e-35], [1.6670661065158068e-36, 3.181038121029833e-35, 2.055150874139251]]) forces = [[ 3.24709704e-10 -1.64790260e-27 1.14588536e-45] [-1.62354852e-10 2.81206852e-10 1.62122818e-30] [-1.62354852e-10 -2.81206852e-10 1.89143288e-30] [-3.24709704e-10 1.65323118e-27 -4.59347984e-30] [ 1.62354852e-10 -2.81206852e-10 -2.56694462e-30] [ 1.62354852e-10 2.81206852e-10 -2.83714931e-30] [ 7.18418807e-11 -1.07647285e-28 2.53526637e-46] [-3.59209404e-11 6.22168937e-11 -2.16163757e-30] [-3.59209404e-11 -6.22168937e-11 -5.40409393e-31] [-7.18418807e-11 1.50275869e-28 -1.08081879e-30] [ 3.59209404e-11 -6.22168937e-11 1.48612583e-30] [ 3.59209404e-11 6.22168937e-11 -8.10614089e-31] [ 1.38887373e-09 -8.01866624e-10 -1.08081879e-30] [-3.88992397e-26 1.60373325e-09 2.16163757e-30] [-1.38887373e-09 -8.01866624e-10 2.16163757e-30] [-1.38887373e-09 8.01866624e-10 4.32327514e-30] [ 3.88992397e-26 -1.60373325e-09 -2.16163757e-30] [ 1.38887373e-09 8.01866624e-10 4.00989491e-45] [ 2.01703039e-10 -1.16453304e-10 -4.32327514e-30] [-6.78351816e-27 2.32906608e-10 4.32327514e-30] [-2.01703039e-10 -1.16453304e-10 -5.40409393e-30] [-2.01703039e-10 1.16453304e-10 1.08081879e-30] [ 6.78351816e-27 -2.32906608e-10 -3.24245636e-30] [ 2.01703039e-10 1.16453304e-10 3.24245636e-30] [-1.47452122e-09 -3.93327018e-10 3.90018404e-10] [ 1.07789180e-09 -1.08030933e-09 3.90018404e-10] [ 3.96629423e-10 1.47363635e-09 3.90018404e-10] [ 1.47452122e-09 3.93327018e-10 3.90018404e-10] [-1.07789180e-09 1.08030933e-09 3.90018404e-10] [-3.96629423e-10 -1.47363635e-09 3.90018404e-10] [ 3.96629423e-10 -1.47363635e-09 -3.90018404e-10] [-1.47452122e-09 3.93327018e-10 -3.90018404e-10] [ 1.07789180e-09 1.08030933e-09 -3.90018404e-10] [-3.96629423e-10 1.47363635e-09 -3.90018404e-10] [ 1.47452122e-09 -3.93327018e-10 -3.90018404e-10] [-1.07789180e-09 -1.08030933e-09 -3.90018404e-10]] stress = [-1.02125814e-10 -1.02125814e-10 5.09211753e-11 1.26279752e-32 8.87422869e-47 8.60335446e-27] energy per atom = -24.110177660563288 =============================================== 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_jk2l_n, while relaxed is A2B_hP36_191_jk2l_q. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.