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 09:13:07 -229.745160 33.757672 BFGS: 1 09:13:08 -242.373228 15.213192 BFGS: 2 09:13:08 -248.595512 17.495844 BFGS: 3 09:13:08 -253.883238 12.503843 BFGS: 4 09:13:08 -259.292256 9.674292 BFGS: 5 09:13:08 -263.929708 7.391371 BFGS: 6 09:13:08 -267.229186 5.074720 BFGS: 7 09:13:08 -269.179835 4.076809 BFGS: 8 09:13:09 -270.733813 4.072706 BFGS: 9 09:13:09 -272.274727 4.364228 BFGS: 10 09:13:09 -274.449969 5.616451 BFGS: 11 09:13:09 -277.004012 7.181803 BFGS: 12 09:13:09 -280.129011 8.983159 BFGS: 13 09:13:09 -283.772180 9.962340 BFGS: 14 09:13:09 -287.252141 5.811184 BFGS: 15 09:13:09 -288.312069 19.049939 BFGS: 16 09:13:09 -290.197602 4.008162 BFGS: 17 09:13:09 -291.042855 4.068527 BFGS: 18 09:13:09 -291.795184 4.040921 BFGS: 19 09:13:10 -292.529357 4.012880 BFGS: 20 09:13:10 -293.264160 3.985450 BFGS: 21 09:13:10 -294.005283 3.959201 BFGS: 22 09:13:10 -294.751832 3.933120 BFGS: 23 09:13:10 -295.485358 3.905537 BFGS: 24 09:13:10 -296.184201 3.869218 BFGS: 25 09:13:10 -296.831061 3.827206 BFGS: 26 09:13:10 -297.420249 3.781166 BFGS: 27 09:13:11 -297.962052 3.732490 BFGS: 28 09:13:11 -298.471129 3.689328 BFGS: 29 09:13:11 -298.961825 3.644415 BFGS: 30 09:13:11 -299.438867 3.684154 BFGS: 31 09:13:11 -299.905602 3.795075 BFGS: 32 09:13:11 -300.363709 3.896989 BFGS: 33 09:13:11 -300.813986 3.992264 BFGS: 34 09:13:12 -301.256797 4.083059 BFGS: 35 09:13:12 -301.692687 4.170878 BFGS: 36 09:13:12 -302.120073 4.255766 BFGS: 37 09:13:12 -302.541215 4.340684 BFGS: 38 09:13:12 -302.956288 4.425411 BFGS: 39 09:13:12 -303.365624 4.510790 BFGS: 40 09:13:12 -303.769751 4.596899 BFGS: 41 09:13:13 -304.169245 4.684095 BFGS: 42 09:13:13 -304.564730 4.772350 BFGS: 43 09:13:13 -304.956733 4.861673 BFGS: 44 09:13:13 -305.345849 4.951854 BFGS: 45 09:13:13 -305.732349 5.042594 BFGS: 46 09:13:13 -306.116469 5.133910 BFGS: 47 09:13:14 -306.498863 5.225737 BFGS: 48 09:13:14 -306.881707 5.318738 BFGS: 49 09:13:14 -307.271749 5.413945 BFGS: 50 09:13:14 -307.678976 5.514951 BFGS: 51 09:13:14 -308.116298 5.624928 BFGS: 52 09:13:14 -308.596670 5.748576 BFGS: 53 09:13:15 -309.133290 5.889905 BFGS: 54 09:13:15 -309.736574 6.053420 BFGS: 55 09:13:15 -310.419464 6.249938 BFGS: 56 09:13:15 -311.180775 6.470790 BFGS: 57 09:13:15 -312.010641 6.720279 BFGS: 58 09:13:15 -312.894800 6.994910 BFGS: 59 09:13:16 -313.815833 7.289157 BFGS: 60 09:13:16 -314.755278 7.595787 BFGS: 61 09:13:16 -315.696219 7.912995 BFGS: 62 09:13:16 -316.621214 8.219444 BFGS: 63 09:13:16 -317.522525 8.515708 BFGS: 64 09:13:17 -318.396675 8.799026 BFGS: 65 09:13:17 -319.236717 9.064470 BFGS: 66 09:13:17 -320.039997 9.309423 BFGS: 67 09:13:17 -320.805286 9.532287 BFGS: 68 09:13:17 -321.532656 9.732402 BFGS: 69 09:13:18 -322.222852 9.909697 BFGS: 70 09:13:18 -322.877162 10.064556 BFGS: 71 09:13:18 -323.497301 10.197654 BFGS: 72 09:13:18 -324.086162 10.310097 BFGS: 73 09:13:18 -324.645439 10.403045 BFGS: 74 09:13:19 -325.180554 10.473058 BFGS: 75 09:13:19 -325.695255 10.533474 BFGS: 76 09:13:19 -326.194199 10.581846 BFGS: 77 09:13:19 -326.679677 10.613982 BFGS: 78 09:13:19 -327.166340 10.648211 BFGS: 79 09:13:19 -327.649207 10.678622 BFGS: 80 09:13:20 -328.133782 10.707870 BFGS: 81 09:13:20 -328.623832 10.738345 BFGS: 82 09:13:20 -329.122887 10.772284 BFGS: 83 09:13:20 -329.634780 10.812240 BFGS: 84 09:13:20 -330.157740 10.857557 BFGS: 85 09:13:20 -330.699702 10.913215 BFGS: 86 09:13:21 -331.249705 10.972890 BFGS: 87 09:13:21 -331.804878 11.038918 BFGS: 88 09:13:21 -332.366689 11.103339 BFGS: 89 09:13:21 -332.929582 11.167227 BFGS: 90 09:13:21 -333.490201 11.228590 BFGS: 91 09:13:21 -334.050497 11.287781 BFGS: 92 09:13:21 -334.620684 11.349488 BFGS: 93 09:13:22 -335.196156 11.413081 BFGS: 94 09:13:22 -335.773043 11.476043 BFGS: 95 09:13:22 -336.351800 11.538283 BFGS: 96 09:13:22 -336.933426 11.599789 BFGS: 97 09:13:22 -337.539740 11.671614 BFGS: 98 09:13:22 -338.140912 11.741430 BFGS: 99 09:13:23 -338.743112 11.809837 BFGS: 100 09:13:23 -339.344011 11.875633 BFGS: 101 09:13:23 -339.946411 11.939708 BFGS: 102 09:13:23 -340.553462 12.003878 BFGS: 103 09:13:23 -341.165360 12.068466 BFGS: 104 09:13:23 -341.782046 12.133739 BFGS: 105 09:13:23 -342.405098 12.200492 BFGS: 106 09:13:24 -343.034631 12.268973 BFGS: 107 09:13:24 -343.670854 12.339326 BFGS: 108 09:13:24 -344.313384 12.411382 BFGS: 109 09:13:24 -344.961783 12.484855 BFGS: 110 09:13:24 -345.615515 12.559378 BFGS: 111 09:13:24 -346.274379 12.634628 BFGS: 112 09:13:25 -346.948469 12.715788 BFGS: 113 09:13:25 -347.626590 12.797704 BFGS: 114 09:13:25 -348.313486 12.877935 BFGS: 115 09:13:25 -349.008606 12.963904 BFGS: 116 09:13:25 -349.710201 13.052113 BFGS: 117 09:13:25 -350.412526 13.139377 BFGS: 118 09:13:26 -351.115656 13.224655 BFGS: 119 09:13:26 -351.818867 13.307261 BFGS: 120 09:13:26 -352.523988 13.387731 BFGS: 121 09:13:26 -353.234720 13.467486 BFGS: 122 09:13:26 -353.951567 13.547789 BFGS: 123 09:13:26 -354.684798 13.632705 BFGS: 124 09:13:27 -355.428038 13.721845 BFGS: 125 09:13:27 -356.181199 13.814568 BFGS: 126 09:13:27 -356.940826 13.909154 BFGS: 127 09:13:27 -357.705441 14.004306 BFGS: 128 09:13:27 -358.475935 14.104321 BFGS: 129 09:13:27 -359.253576 14.200967 BFGS: 130 09:13:27 -360.033150 14.296286 BFGS: 131 09:13:28 -360.817097 14.390647 BFGS: 132 09:13:28 -361.605956 14.484402 BFGS: 133 09:13:28 -362.404090 14.579846 BFGS: 134 09:13:28 -363.211120 14.676578 BFGS: 135 09:13:28 -364.026306 14.774820 BFGS: 136 09:13:28 -364.852635 14.875572 BFGS: 137 09:13:29 -365.688990 14.978908 BFGS: 138 09:13:29 -366.536430 15.085045 BFGS: 139 09:13:29 -367.393428 15.193587 BFGS: 140 09:13:29 -368.258588 15.305594 BFGS: 141 09:13:29 -369.135784 15.418674 BFGS: 142 09:13:29 -370.021054 15.533149 BFGS: 143 09:13:30 -370.915170 15.648793 BFGS: 144 09:13:30 -371.816360 15.765151 BFGS: 145 09:13:30 -372.725143 15.881882 BFGS: 146 09:13:30 -373.641737 15.998993 BFGS: 147 09:13:30 -374.567409 16.116782 BFGS: 148 09:13:30 -375.503459 16.235756 BFGS: 149 09:13:31 -376.451401 16.356488 BFGS: 150 09:13:31 -377.412796 16.479521 BFGS: 151 09:13:31 -378.393142 16.606109 BFGS: 152 09:13:31 -379.390885 16.736971 BFGS: 153 09:13:31 -380.410052 16.871925 BFGS: 154 09:13:31 -381.446815 17.007470 BFGS: 155 09:13:32 -382.505663 17.150672 BFGS: 156 09:13:32 -383.583703 17.297346 BFGS: 157 09:13:32 -384.679690 17.446302 BFGS: 158 09:13:32 -385.794515 17.596468 BFGS: 159 09:13:32 -386.933797 17.748304 BFGS: 160 09:13:32 -388.099003 17.900759 BFGS: 161 09:13:33 -389.298523 18.054899 BFGS: 162 09:13:33 -390.539853 18.209638 BFGS: 163 09:13:33 -391.839243 18.364886 BFGS: 164 09:13:33 -393.215370 18.521405 BFGS: 165 09:13:33 -394.701338 18.667611 BFGS: 166 09:13:34 -396.314059 18.792119 BFGS: 167 09:13:34 -398.096069 18.880584 BFGS: 168 09:13:34 -400.122806 18.831817 BFGS: 169 09:13:34 -402.458385 18.514379 BFGS: 170 09:13:34 -406.397669 16.755441 BFGS: 171 09:13:34 -407.965557 15.978184 BFGS: 172 09:13:35 -409.362030 15.407615 BFGS: 173 09:13:35 -410.695676 14.877342 BFGS: 174 09:13:35 -412.016599 14.698453 BFGS: 175 09:13:35 -413.327633 14.835324 BFGS: 176 09:13:35 -414.633688 14.978656 BFGS: 177 09:13:35 -415.933981 15.115057 BFGS: 178 09:13:36 -417.228195 15.250869 BFGS: 179 09:13:36 -418.517584 15.387635 BFGS: 180 09:13:36 -419.801007 15.526276 BFGS: 181 09:13:36 -421.078342 15.670788 BFGS: 182 09:13:36 -422.349582 15.807739 BFGS: 183 09:13:36 -423.616686 15.945677 BFGS: 184 09:13:37 -424.877839 16.083547 BFGS: 185 09:13:37 -426.133720 16.225102 BFGS: 186 09:13:37 -427.383529 16.363154 BFGS: 187 09:13:37 -428.628818 16.502602 BFGS: 188 09:13:37 -429.867794 16.641478 BFGS: 189 09:13:38 -431.101998 16.783611 BFGS: 190 09:13:38 -432.329013 16.921894 BFGS: 191 09:13:38 -433.553619 17.063081 BFGS: 192 09:13:38 -434.771563 17.202536 BFGS: 193 09:13:38 -435.985776 17.344203 BFGS: 194 09:13:38 -437.193752 17.484256 BFGS: 195 09:13:39 -438.398204 17.626504 BFGS: 196 09:13:39 -439.597233 17.769591 BFGS: 197 09:13:39 -440.792564 17.915642 BFGS: 198 09:13:39 -441.984541 18.053538 BFGS: 199 09:13:39 -443.178739 18.201105 BFGS: 200 09:13:40 -444.364266 18.339817 BFGS: 201 09:13:40 -445.550722 18.486999 BFGS: 202 09:13:40 -446.729818 18.627166 BFGS: 203 09:13:40 -447.908787 18.773872 BFGS: 204 09:13:40 -449.082104 18.915260 BFGS: 205 09:13:40 -450.254720 20.205740 BFGS: 206 09:13:41 -451.421423 21.689974 BFGS: 207 09:13:41 -452.589031 23.278352 BFGS: 208 09:13:41 -453.753242 24.810176 BFGS: 209 09:13:41 -454.916509 26.474374 BFGS: 210 09:13:41 -456.078801 28.006568 BFGS: 211 09:13:42 -457.239672 29.693790 BFGS: 212 09:13:42 -458.398039 31.275332 BFGS: 213 09:13:42 -459.556529 32.957933 BFGS: 214 09:13:42 -460.712423 34.599166 BFGS: 215 09:13:42 -461.866781 36.324250 BFGS: 216 09:13:42 -463.021703 37.994812 BFGS: 217 09:13:43 -464.176011 39.752079 BFGS: 218 09:13:43 -465.329465 41.457938 BFGS: 219 09:13:43 -466.482449 43.263389 BFGS: 220 09:13:43 -467.638101 44.993174 BFGS: 221 09:13:44 -468.794035 46.860346 BFGS: 222 09:13:44 -469.949367 48.613476 BFGS: 223 09:13:44 -471.104845 50.523782 BFGS: 224 09:13:44 -472.261512 52.317221 BFGS: 225 09:13:44 -473.416170 54.248968 BFGS: 226 09:13:45 -474.575043 56.108759 BFGS: 227 09:13:45 -475.734084 58.087108 BFGS: 228 09:13:45 -476.895590 59.995849 BFGS: 229 09:13:45 -478.058935 62.031664 BFGS: 230 09:13:45 -479.225095 64.019194 BFGS: 231 09:13:46 -480.394030 66.113937 BFGS: 232 09:13:46 -481.566379 68.177888 BFGS: 233 09:13:46 -482.743529 70.360966 BFGS: 234 09:13:46 -483.923702 72.519230 BFGS: 235 09:13:47 -485.107174 74.785741 BFGS: 236 09:13:47 -486.293287 77.055248 BFGS: 237 09:13:47 -487.480961 79.404677 BFGS: 238 09:13:47 -488.669220 81.786952 BFGS: 239 09:13:48 -489.857474 84.225463 BFGS: 240 09:13:48 -491.043770 86.692485 BFGS: 241 09:13:48 -492.228276 89.214610 BFGS: 242 09:13:48 -493.410505 91.764855 BFGS: 243 09:13:49 -494.589300 94.403188 BFGS: 244 09:13:49 -495.768653 97.002456 BFGS: 245 09:13:49 -496.936430 99.747940 BFGS: 246 09:13:49 -498.106644 102.396118 BFGS: 247 09:13:49 -499.265919 105.266719 BFGS: 248 09:13:50 -500.426595 107.967010 BFGS: 249 09:13:50 -501.576130 110.877044 BFGS: 250 09:13:50 -502.724911 113.675663 BFGS: 251 09:13:50 -503.864083 116.621608 BFGS: 252 09:13:50 -504.998725 119.497947 BFGS: 253 09:13:50 -506.125006 122.489422 BFGS: 254 09:13:51 -507.246119 125.426020 BFGS: 255 09:13:51 -508.360119 128.426823 BFGS: 256 09:13:51 -509.467340 131.429340 BFGS: 257 09:13:51 -510.564404 134.452565 BFGS: 258 09:13:51 -511.653327 137.492105 BFGS: 259 09:13:51 -512.732046 140.538267 BFGS: 260 09:13:52 -513.801566 143.597806 BFGS: 261 09:13:52 -514.859926 146.657213 BFGS: 262 09:13:52 -515.908049 149.729103 BFGS: 263 09:13:52 -516.944206 152.792890 BFGS: 264 09:13:53 -517.968920 155.876462 BFGS: 265 09:13:53 -518.979125 158.922581 BFGS: 266 09:13:53 -519.982294 162.028005 BFGS: 267 09:13:53 -520.964626 165.030604 BFGS: 268 09:13:54 -521.941690 168.196354 BFGS: 269 09:13:54 -522.894788 171.113076 BFGS: 270 09:13:54 -523.842278 174.385419 BFGS: 271 09:13:54 -524.766721 177.129736 BFGS: 272 09:13:55 -525.680070 180.608151 BFGS: 273 09:13:55 -526.579257 183.121642 BFGS: 274 09:13:55 -527.450654 186.710362 BFGS: 275 09:13:55 -528.325348 189.246405 BFGS: 276 09:13:56 -529.159368 192.628201 BFGS: 277 09:13:56 -530.001041 195.356789 BFGS: 278 09:13:56 -530.804188 198.499140 BFGS: 279 09:13:56 -531.610116 201.358786 BFGS: 280 09:13:57 -532.385025 204.350580 BFGS: 281 09:13:57 -533.157453 207.239865 BFGS: 282 09:13:57 -533.905880 210.133370 BFGS: 283 09:13:57 -534.648656 213.004367 BFGS: 284 09:13:58 -535.373040 215.831975 BFGS: 285 09:13:58 -536.092348 218.665478 BFGS: 286 09:13:58 -536.796021 221.423959 BFGS: 287 09:13:58 -537.494640 224.209427 BFGS: 288 09:13:59 -538.180771 226.901661 BFGS: 289 09:13:59 -538.863137 229.638392 BFGS: 290 09:13:59 -539.535110 232.307685 BFGS: 291 09:13:59 -540.205331 234.946101 BFGS: 292 09:14:00 -540.866453 237.544971 BFGS: 293 09:14:00 -541.527715 240.125095 BFGS: 294 09:14:00 -542.179997 242.652824 BFGS: 295 09:14:01 -542.835164 245.173582 BFGS: 296 09:14:01 -543.481251 247.623843 BFGS: 297 09:14:01 -544.134026 250.077494 BFGS: 298 09:14:01 -544.775805 252.471851 BFGS: 299 09:14:02 -545.424570 254.833310 BFGS: 300 09:14:02 -546.066736 257.167066 BFGS: 301 09:14:02 -546.713272 259.431497 BFGS: 302 09:14:02 -547.357133 261.693952 BFGS: 303 09:14:03 -548.003877 263.843372 BFGS: 304 09:14:03 -548.650598 266.035533 BFGS: 305 09:14:03 -549.300302 268.046482 BFGS: 306 09:14:04 -549.950472 270.175347 BFGS: 307 09:14:04 -550.604841 272.004208 BFGS: 308 09:14:04 -551.260016 274.100531 BFGS: 309 09:14:04 -551.921032 275.684276 BFGS: 310 09:14:05 -552.581789 277.796040 BFGS: 311 09:14:05 -553.249653 279.100662 BFGS: 312 09:14:05 -553.918297 281.118614 BFGS: 313 09:14:05 -554.593637 282.300707 BFGS: 314 09:14:05 -555.271384 284.110866 BFGS: 315 09:14:06 -555.956589 285.223766 BFGS: 316 09:14:06 -556.644985 286.770704 BFGS: 317 09:14:06 -557.342474 287.817323 BFGS: 318 09:14:06 -558.043897 289.077533 BFGS: 319 09:14:07 -558.754772 290.006097 BFGS: 320 09:14:07 -559.470834 291.002771 BFGS: 321 09:14:07 -560.198339 291.755555 BFGS: 322 09:14:07 -560.929747 292.543800 BFGS: 323 09:14:08 -561.675108 293.070055 BFGS: 324 09:14:08 -562.424860 293.585805 BFGS: 325 09:14:08 -563.190120 293.895280 BFGS: 326 09:14:08 -563.960889 294.146062 BFGS: 327 09:14:09 -564.747810 294.209782 BFGS: 328 09:14:09 -565.540494 294.203984 BFGS: 329 09:14:09 -566.352238 293.994774 BFGS: 330 09:14:09 -567.171278 293.697687 BFGS: 331 09:14:09 -568.011406 293.190961 BFGS: 332 09:14:09 -568.859710 292.596270 BFGS: 333 09:14:10 -569.730938 291.777112 BFGS: 334 09:14:10 -570.612950 290.853520 BFGS: 335 09:14:10 -571.517893 289.722564 BFGS: 336 09:14:10 -572.437595 288.449723 BFGS: 337 09:14:10 -573.382715 286.959196 BFGS: 338 09:14:10 -574.344818 285.317878 BFGS: 339 09:14:10 -575.335382 283.447264 BFGS: 340 09:14:11 -576.345686 281.417881 BFGS: 341 09:14:11 -577.387661 279.139865 BFGS: 342 09:14:11 -578.452312 276.694613 BFGS: 343 09:14:12 -579.552718 273.986901 BFGS: 344 09:14:12 -580.679615 271.098057 BFGS: 345 09:14:12 -581.845910 267.939054 BFGS: 346 09:14:12 -583.042541 264.587487 BFGS: 347 09:14:13 -584.285338 260.937668 BFGS: 348 09:14:13 -585.564158 257.077152 BFGS: 349 09:14:13 -586.894778 252.913846 BFGS: 350 09:14:13 -588.268645 248.524860 BFGS: 351 09:14:13 -589.698797 243.809311 BFGS: 352 09:14:14 -591.181797 238.838506 BFGS: 353 09:14:14 -592.731629 233.494695 BFGS: 354 09:14:14 -594.342760 227.918507 BFGS: 355 09:14:14 -596.031788 221.939705 BFGS: 356 09:14:15 -597.793910 215.678966 BFGS: 357 09:14:15 -599.650292 208.979422 BFGS: 358 09:14:15 -601.594063 201.942852 BFGS: 359 09:14:15 -603.651374 194.431475 BFGS: 360 09:14:16 -605.820613 186.493788 BFGS: 361 09:14:16 -608.130708 178.003219 BFGS: 362 09:14:16 -610.586072 168.946021 BFGS: 363 09:14:16 -613.233837 159.105605 BFGS: 364 09:14:17 -616.096779 148.373753 BFGS: 365 09:14:17 -619.266665 136.263768 BFGS: 366 09:14:17 -622.821651 122.181956 BFGS: 367 09:14:17 -626.109140 108.356007 BFGS: 368 09:14:17 -629.054232 95.393605 BFGS: 369 09:14:18 -631.812081 83.395991 BFGS: 370 09:14:18 -634.602464 72.495969 BFGS: 371 09:14:18 -637.356785 63.567209 BFGS: 372 09:14:19 -639.616440 57.609332 BFGS: 373 09:14:19 -641.613657 53.159556 BFGS: 374 09:14:19 -643.515916 49.359580 BFGS: 375 09:14:19 -645.234836 46.168362 BFGS: 376 09:14:20 -646.905899 43.119321 BFGS: 377 09:14:20 -648.370131 40.517736 BFGS: 378 09:14:20 -649.815746 37.847606 BFGS: 379 09:14:20 -651.030611 35.678814 BFGS: 380 09:14:21 -652.236382 33.375282 BFGS: 381 09:14:21 -653.233226 31.650280 BFGS: 382 09:14:21 -654.203630 29.963468 BFGS: 383 09:14:21 -655.037351 28.898850 BFGS: 384 09:14:22 -655.848076 28.220126 BFGS: 385 09:14:22 -656.615482 28.232565 BFGS: 386 09:14:22 -657.400821 28.849857 BFGS: 387 09:14:22 -658.161164 30.043171 BFGS: 388 09:14:23 -658.741827 31.725144 BFGS: 389 09:14:23 -658.879426 33.408598 BFGS: 390 09:14:23 -659.099997 32.614215 BFGS: 391 09:14:23 -659.507433 31.198693 BFGS: 392 09:14:24 -659.898275 30.295525 BFGS: 393 09:14:24 -660.256114 29.300407 BFGS: 394 09:14:24 -660.608342 28.414419 BFGS: 395 09:14:24 -660.951544 27.317061 BFGS: 396 09:14:25 -661.258773 25.838650 BFGS: 397 09:14:25 -661.421971 23.877125 BFGS: 398 09:14:25 -661.537500 21.661629 BFGS: 399 09:14:26 -661.731562 16.410351 BFGS: 400 09:14:26 -661.849325 11.627756 BFGS: 401 09:14:26 -661.952142 6.990884 BFGS: 402 09:14:26 -662.060150 3.073182 BFGS: 403 09:14:27 -662.141755 1.676867 BFGS: 404 09:14:27 -662.169878 2.675708 BFGS: 405 09:14:27 -662.212952 2.236002 BFGS: 406 09:14:27 -662.270208 2.359282 BFGS: 407 09:14:28 -662.430118 3.568182 BFGS: 408 09:14:28 -662.643392 5.154029 BFGS: 409 09:14:28 -662.888916 6.493459 BFGS: 410 09:14:28 -663.105490 7.959151 BFGS: 411 09:14:29 -663.806442 9.438604 BFGS: 412 09:14:29 -664.330977 10.195970 BFGS: 413 09:14:29 -665.375060 11.090597 BFGS: 414 09:14:29 -666.333694 11.971902 BFGS: 415 09:14:29 -667.354131 12.998793 BFGS: 416 09:14:29 -668.253187 14.309245 BFGS: 417 09:14:29 -669.201171 14.497764 BFGS: 418 09:14:29 -669.910492 14.821859 BFGS: 419 09:14:29 -670.648124 15.257917 BFGS: 420 09:14:29 -671.403990 15.731757 BFGS: 421 09:14:29 -672.176650 16.219637 BFGS: 422 09:14:29 -672.996903 16.734053 BFGS: 423 09:14:30 -673.877470 17.277337 BFGS: 424 09:14:30 -674.832402 17.850266 BFGS: 425 09:14:30 -675.865262 18.460912 BFGS: 426 09:14:30 -676.976748 19.098698 BFGS: 427 09:14:31 -678.169103 19.769194 BFGS: 428 09:14:31 -679.440820 20.442891 BFGS: 429 09:14:31 -680.798508 21.165339 BFGS: 430 09:14:31 -682.250832 21.864964 BFGS: 431 09:14:31 -683.808558 22.680106 BFGS: 432 09:14:32 -685.480154 23.328978 BFGS: 433 09:14:32 -687.052006 25.101229 BFGS: 434 09:14:32 -688.821214 26.062286 BFGS: 435 09:14:32 -690.987489 26.795381 BFGS: 436 09:14:32 -693.383986 27.608052 BFGS: 437 09:14:32 -696.029802 28.484645 BFGS: 438 09:14:32 -698.995949 29.433292 BFGS: 439 09:14:32 -702.350874 30.455930 BFGS: 440 09:14:32 -706.215672 31.580105 BFGS: 441 09:14:32 -710.477437 32.754778 BFGS: 442 09:14:32 -715.097646 33.941120 BFGS: 443 09:14:32 -720.107024 35.153941 BFGS: 444 09:14:32 -725.533361 36.385865 BFGS: 445 09:14:33 -731.395091 37.637412 BFGS: 446 09:14:33 -737.690097 38.907743 BFGS: 447 09:14:33 -744.395384 40.201805 BFGS: 448 09:14:33 -751.455820 41.513389 BFGS: 449 09:14:33 -758.783842 42.833681 BFGS: 450 09:14:33 -766.292696 44.099280 BFGS: 451 09:14:33 -773.861012 45.236870 BFGS: 452 09:14:33 -781.133959 46.125260 BFGS: 453 09:14:33 -786.648542 46.580937 BFGS: 454 09:14:33 -791.125809 46.757945 BFGS: 455 09:14:33 -794.984006 46.810959 BFGS: 456 09:14:34 -798.573327 46.792375 BFGS: 457 09:14:34 -801.938188 46.769272 BFGS: 458 09:14:34 -805.278065 46.707103 BFGS: 459 09:14:34 -808.491672 46.676007 BFGS: 460 09:14:34 -811.788197 46.596709 BFGS: 461 09:14:34 -814.974739 46.582703 BFGS: 462 09:14:35 -818.288137 46.501209 BFGS: 463 09:14:35 -821.500588 46.484596 BFGS: 464 09:14:35 -824.834097 46.427313 BFGS: 465 09:14:35 -828.050366 46.433719 BFGS: 466 09:14:35 -831.293125 46.435885 BFGS: 467 09:14:35 -834.340575 46.509823 BFGS: 468 09:14:35 -837.220031 46.628408 BFGS: 469 09:14:35 -839.729305 46.832471 BFGS: 470 09:14:35 -841.810457 47.119459 BFGS: 471 09:14:35 -843.319165 47.487866 BFGS: 472 09:14:35 -844.204279 47.926003 BFGS: 473 09:14:36 -844.441934 48.188443 BFGS: 474 09:14:36 -844.506579 48.197516 BFGS: 475 09:14:36 -844.684266 48.584394 BFGS: 476 09:14:36 -844.718194 48.647787 BFGS: 477 09:14:36 -844.815236 49.104096 BFGS: 478 09:14:36 -844.914586 49.517786 BFGS: 479 09:14:37 -845.017675 49.957498 BFGS: 480 09:14:37 -845.128253 50.316556 BFGS: 481 09:14:37 -845.199218 50.389329 BFGS: 482 09:14:37 -845.288470 50.298282 BFGS: 483 09:14:37 -845.394069 50.108299 BFGS: 484 09:14:37 -845.597002 49.759903 BFGS: 485 09:14:37 -846.031850 49.124416 BFGS: 486 09:14:37 -847.065096 47.752423 BFGS: 487 09:14:37 -849.410956 44.345866 BFGS: 488 09:14:38 -853.765237 54.475793 BFGS: 489 09:14:38 -856.527483 55.680459 BFGS: 490 09:14:38 -858.695821 53.227261 BFGS: 491 09:14:38 -860.957145 48.738904 BFGS: 492 09:14:38 -863.418565 41.573109 BFGS: 493 09:14:38 -865.797351 30.517089 BFGS: 494 09:14:38 -867.497544 14.322720 BFGS: 495 09:14:39 -867.924508 3.765147 BFGS: 496 09:14:39 -867.959771 0.202354 BFGS: 497 09:14:39 -867.964833 0.166552 BFGS: 498 09:14:39 -867.966284 0.068172 BFGS: 499 09:14:39 -867.966383 0.037106 BFGS: 500 09:14:39 -867.966395 0.004536 BFGS: 501 09:14:39 -867.966396 0.000924 BFGS: 502 09:14:39 -867.966396 0.000235 BFGS: 503 09:14:40 -867.966396 0.000070 BFGS: 504 09:14:40 -867.966396 0.000005 BFGS: 505 09:14:40 -867.966396 0.000001 BFGS: 506 09:14:40 -867.966396 0.000000 BFGS: 507 09:14:40 -867.966396 0.000000 BFGS: 508 09:14:40 -867.966396 0.000000 BFGS: 509 09:14:40 -867.966396 0.000000 Minimization converged after 509 steps. Maximum force component: 4.32505176542162e-09 eV/Angstrom Maximum stress component: 1.2513301940858563e-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 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.12983045e-01 1.51204642e-33] [3.87016955e-01 3.87016955e-01 2.01837257e-33] [3.87016955e-01 0.00000000e+00 1.62339369e-32] [1.00000000e+00 3.87016955e-01 0.00000000e+00] [6.12983045e-01 6.12983045e-01 0.00000000e+00] [5.51760566e-01 3.77102293e-32 5.00000000e-01] [1.00000000e+00 5.51760566e-01 5.00000000e-01] [4.48239434e-01 4.48239434e-01 5.00000000e-01] [4.48239434e-01 9.10545139e-34 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 3.87150022e-34] [4.69112937e-01 9.38225875e-01 1.73922402e-34] [6.17741251e-02 5.30887063e-01 4.99194829e-34] [7.04045603e-01 2.95954397e-01 6.08079887e-34] [7.04045603e-01 4.08091206e-01 0.00000000e+00] [5.91908794e-01 2.95954397e-01 2.52946155e-34] [2.95954397e-01 7.04045603e-01 8.89068141e-34] [2.95954397e-01 5.91908794e-01 0.00000000e+00] [4.08091206e-01 7.04045603e-01 0.00000000e+00] [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([[11.699602727395032, -4.7375313188674774e-17, -1.3054317548699362e-35], [-5.849801363697516, 10.132153176109822, -8.25847397296694e-35], [7.803758177180237e-35, 3.7361830223677624e-35, 2.0551508741302387]]) forces = [[-3.61560401e-10 1.45874142e-27 1.72931006e-29] [ 1.80780201e-10 -3.13120493e-10 1.72931006e-29] [ 1.80780201e-10 3.13120493e-10 -3.45862012e-29] [ 3.61560401e-10 -1.44808427e-27 -4.03426031e-46] [-1.80780201e-10 3.13120493e-10 -1.72931006e-29] [-1.80780201e-10 -3.13120493e-10 1.72931006e-29] [ 7.50968314e-10 -3.04090317e-27 -1.21051704e-28] [-3.75484157e-10 6.50357637e-10 -6.91724023e-29] [-3.75484157e-10 -6.50357637e-10 1.55637905e-28] [-7.50968314e-10 2.78513167e-27 5.18793017e-29] [ 3.75484157e-10 -6.50357637e-10 -3.45862012e-29] [ 3.75484157e-10 6.50357637e-10 5.18793017e-29] [-9.90798577e-10 5.72037825e-10 8.64655029e-30] [ 1.20233208e-25 -1.14407565e-09 -8.64655029e-30] [ 9.90798577e-10 5.72037825e-10 -6.13657538e-45] [ 9.90798577e-10 -5.72037825e-10 3.92552607e-45] [-1.20233208e-25 1.14407565e-09 8.64655029e-30] [-9.90798577e-10 -5.72037825e-10 -8.64655029e-30] [-2.00719481e-09 1.15885446e-09 -7.95246960e-45] [ 7.99103153e-26 -2.31770893e-09 6.48491272e-30] [ 2.00719481e-09 1.15885446e-09 7.56573150e-30] [ 2.00719481e-09 -1.15885446e-09 -5.40409393e-30] [-2.31124136e-25 2.31770893e-09 -2.03841611e-44] [-2.00719481e-09 -1.15885446e-09 -5.40409393e-30] [ 7.73314910e-10 4.32505177e-09 -1.84019109e-10] [-4.13226216e-09 -1.49281553e-09 -1.84019109e-10] [ 3.35894725e-09 -2.83223624e-09 -1.84019109e-10] [-7.73314910e-10 -4.32505177e-09 -1.84019109e-10] [ 4.13226216e-09 1.49281553e-09 -1.84019109e-10] [-3.35894725e-09 2.83223624e-09 -1.84019109e-10] [ 3.35894725e-09 2.83223624e-09 1.84019109e-10] [ 7.73314910e-10 -4.32505177e-09 1.84019109e-10] [-4.13226216e-09 1.49281553e-09 1.84019109e-10] [-3.35894725e-09 -2.83223624e-09 1.84019109e-10] [-7.73314910e-10 4.32505177e-09 1.84019109e-10] [ 4.13226216e-09 -1.49281553e-09 1.84019109e-10]] stress = [-6.27376375e-11 -6.27376375e-11 -1.25133019e-10 -4.38872538e-47 2.21357143e-45 6.27088588e-27] energy per atom = -24.110177660563483 =============================================== 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.