element(s): ['Cl', 'H', 'Si'] AFLOW prototype label: A4B8C5_tI34_82_g_2g_ag Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.3643', '0.76996679', '0.20860867', '0.68851835', '0.27172487', '0.46996441', '0.83295774', '0.37710808', '0.48886159', '0.67070371', '0.11232792', '0.43060875', '0.68997196', '0.302779'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'Si', 'Si'] representative atom coordinates = [[0.70860867 0.18851835 0.77172487] [0.46996441 0.83295774 0.37710808] [0.48886159 0.67070371 0.11232792] [0. 0. 0. ] [0.43060875 0.68997196 0.302779 ]] spacegroup = 82 cell = [[9.3643, 0, 0], [0, 9.3643, 0], [0, 0, 7.2102]] ========================================= Step Time Energy fmax BFGS: 0 16:44:43 -135.275395 8.060439 BFGS: 1 16:44:44 -139.612517 2.974420 BFGS: 2 16:44:44 -141.541486 4.232583 BFGS: 3 16:44:44 -143.209586 3.515556 BFGS: 4 16:44:44 -144.388853 2.317727 BFGS: 5 16:44:44 -144.871990 1.783998 BFGS: 6 16:44:44 -145.177522 1.308512 BFGS: 7 16:44:44 -145.560812 1.634413 BFGS: 8 16:44:45 -145.949681 2.124422 BFGS: 9 16:44:45 -146.341535 2.625783 BFGS: 10 16:44:45 -146.725538 3.182248 BFGS: 11 16:44:46 -147.064718 3.880142 BFGS: 12 16:44:46 -148.108338 1.800135 BFGS: 13 16:44:46 -148.603005 1.921588 BFGS: 14 16:44:47 -149.141925 2.040837 BFGS: 15 16:44:47 -149.687542 2.154651 BFGS: 16 16:44:47 -150.233366 2.291041 BFGS: 17 16:44:47 -150.777726 2.465217 BFGS: 18 16:44:48 -151.318841 2.637435 BFGS: 19 16:44:48 -151.856355 2.801710 BFGS: 20 16:44:48 -152.387641 2.958942 BFGS: 21 16:44:49 -152.915352 3.108166 BFGS: 22 16:44:49 -153.443686 3.249808 BFGS: 23 16:44:49 -153.977387 3.384406 BFGS: 24 16:44:50 -154.520441 3.513888 BFGS: 25 16:44:50 -155.077225 3.642247 BFGS: 26 16:44:51 -155.651373 3.775529 BFGS: 27 16:44:51 -156.244845 3.897378 BFGS: 28 16:44:51 -156.858708 4.020967 BFGS: 29 16:44:52 -157.494503 4.141627 BFGS: 30 16:44:52 -158.153846 4.265497 BFGS: 31 16:44:53 -158.837404 4.386091 BFGS: 32 16:44:53 -159.545212 4.506955 BFGS: 33 16:44:54 -160.278242 4.629909 BFGS: 34 16:44:55 -161.036892 4.747737 BFGS: 35 16:44:55 -161.821938 4.867961 BFGS: 36 16:44:56 -162.632966 4.987365 BFGS: 37 16:44:56 -163.470008 5.105400 BFGS: 38 16:44:57 -164.332879 5.221434 BFGS: 39 16:44:57 -165.221200 5.334170 BFGS: 40 16:44:58 -166.134279 5.443954 BFGS: 41 16:44:58 -167.071014 5.551104 BFGS: 42 16:44:59 -168.029883 5.650657 BFGS: 43 16:44:59 -169.008929 5.743538 BFGS: 44 16:44:59 -170.006580 5.831762 BFGS: 45 16:45:00 -171.019410 5.911124 BFGS: 46 16:45:01 -172.045116 5.977468 BFGS: 47 16:45:02 -173.080626 6.030040 BFGS: 48 16:45:02 -174.121759 6.064913 BFGS: 49 16:45:02 -175.167384 6.086571 BFGS: 50 16:45:02 -176.183199 6.185674 BFGS: 51 16:45:02 -177.271053 6.097774 BFGS: 52 16:45:02 -178.357886 6.084837 BFGS: 53 16:45:02 -179.467141 6.066804 BFGS: 54 16:45:02 -180.595273 6.045901 BFGS: 55 16:45:02 -181.740344 6.019544 BFGS: 56 16:45:02 -182.859275 5.982481 BFGS: 57 16:45:02 -184.090148 5.957340 BFGS: 58 16:45:02 -185.535977 5.947508 BFGS: 59 16:45:02 -186.960949 5.901831 BFGS: 60 16:45:03 -188.350383 5.820030 BFGS: 61 16:45:03 -189.683746 5.708831 BFGS: 62 16:45:03 -191.388546 5.540324 BFGS: 63 16:45:03 -194.020018 5.296327 BFGS: 64 16:45:03 -196.595364 5.272704 BFGS: 65 16:45:03 -198.010881 5.902498 BFGS: 66 16:45:03 -199.292402 6.475103 BFGS: 67 16:45:03 -200.521987 7.012825 BFGS: 68 16:45:03 -201.729500 7.548677 BFGS: 69 16:45:03 -202.933184 8.131429 BFGS: 70 16:45:03 -204.146708 8.771079 BFGS: 71 16:45:03 -205.387622 9.484389 BFGS: 72 16:45:03 -206.732106 10.345068 BFGS: 73 16:45:03 -208.448927 11.727651 BFGS: 74 16:45:03 -210.635465 14.376779 BFGS: 75 16:45:03 -211.778081 15.645363 BFGS: 76 16:45:03 -212.525404 15.490514 BFGS: 77 16:45:03 -213.303118 16.328400 BFGS: 78 16:45:03 -214.073917 17.129213 BFGS: 79 16:45:04 -214.887374 17.473036 BFGS: 80 16:45:04 -215.765056 17.572778 BFGS: 81 16:45:04 -216.695282 17.563136 BFGS: 82 16:45:04 -217.627945 17.528558 BFGS: 83 16:45:04 -218.569110 17.484661 BFGS: 84 16:45:05 -219.527974 17.415707 BFGS: 85 16:45:05 -220.510684 17.324990 BFGS: 86 16:45:06 -221.520951 17.219710 BFGS: 87 16:45:06 -222.567308 17.084912 BFGS: 88 16:45:07 -223.653954 16.938561 BFGS: 89 16:45:07 -224.783371 16.777283 BFGS: 90 16:45:07 -225.961218 16.600904 BFGS: 91 16:45:08 -227.198269 16.399548 BFGS: 92 16:45:09 -228.507996 16.168983 BFGS: 93 16:45:09 -229.902125 15.899756 BFGS: 94 16:45:10 -231.395529 15.593241 BFGS: 95 16:45:10 -233.011812 15.232878 BFGS: 96 16:45:11 -234.778737 14.803676 BFGS: 97 16:45:11 -236.729564 14.289391 BFGS: 98 16:45:12 -238.900797 13.682568 BFGS: 99 16:45:12 -241.331721 12.977285 BFGS: 100 16:45:13 -244.055845 12.175045 BFGS: 101 16:45:14 -247.085916 11.309854 BFGS: 102 16:45:14 -250.399465 10.390948 BFGS: 103 16:45:15 -253.721816 9.514810 BFGS: 104 16:45:15 -256.858485 8.586332 BFGS: 105 16:45:16 -259.519146 7.717204 BFGS: 106 16:45:16 -261.745859 6.891889 BFGS: 107 16:45:17 -263.648631 6.130768 BFGS: 108 16:45:17 -265.331593 5.853068 BFGS: 109 16:45:18 -266.879589 5.830943 BFGS: 110 16:45:18 -268.350104 5.778349 BFGS: 111 16:45:19 -269.776272 5.681602 BFGS: 112 16:45:19 -271.173019 5.514200 BFGS: 113 16:45:19 -272.542938 5.256804 BFGS: 114 16:45:20 -273.878621 5.028116 BFGS: 115 16:45:20 -275.163746 4.750802 BFGS: 116 16:45:21 -276.377785 4.337579 BFGS: 117 16:45:21 -277.500157 3.801375 BFGS: 118 16:45:22 -278.512678 3.322967 BFGS: 119 16:45:22 -279.405636 3.075374 BFGS: 120 16:45:23 -280.183083 2.824692 BFGS: 121 16:45:23 -280.866885 2.572308 BFGS: 122 16:45:23 -281.503224 2.355531 BFGS: 123 16:45:24 -282.154546 2.860667 BFGS: 124 16:45:24 -282.880372 3.415309 BFGS: 125 16:45:25 -283.716839 3.794501 BFGS: 126 16:45:25 -284.676709 4.047832 BFGS: 127 16:45:26 -285.751074 4.701123 BFGS: 128 16:45:26 -286.916885 5.448611 BFGS: 129 16:45:27 -288.162876 6.144870 BFGS: 130 16:45:27 -289.472322 6.748621 BFGS: 131 16:45:27 -290.641590 6.701560 BFGS: 132 16:45:28 -292.171602 7.315491 BFGS: 133 16:45:28 -293.952682 7.853362 BFGS: 134 16:45:29 -296.073142 8.422675 BFGS: 135 16:45:29 -298.700628 9.051238 BFGS: 136 16:45:30 -301.699960 9.805323 BFGS: 137 16:45:30 -304.934796 10.629152 BFGS: 138 16:45:31 -308.331710 11.469440 BFGS: 139 16:45:31 -311.764695 12.133595 BFGS: 140 16:45:31 -315.247979 12.627124 BFGS: 141 16:45:32 -318.714871 12.800906 BFGS: 142 16:45:32 -322.301837 12.381198 BFGS: 143 16:45:33 -325.976800 9.875031 BFGS: 144 16:45:33 -329.190778 23.114540 BFGS: 145 16:45:34 -332.130933 17.761162 BFGS: 146 16:45:34 -335.014254 12.169948 BFGS: 147 16:45:35 -337.632303 11.336399 BFGS: 148 16:45:35 -339.959231 11.629579 BFGS: 149 16:45:35 -342.019479 11.870000 BFGS: 150 16:45:36 -343.864383 12.070747 BFGS: 151 16:45:36 -345.547277 12.239529 BFGS: 152 16:45:37 -347.115734 12.373787 BFGS: 153 16:45:37 -348.600775 12.472436 BFGS: 154 16:45:37 -350.024998 12.532297 BFGS: 155 16:45:38 -351.389066 12.558719 BFGS: 156 16:45:38 -352.701374 12.554557 BFGS: 157 16:45:39 -353.940901 12.537516 BFGS: 158 16:45:39 -355.090789 12.502248 BFGS: 159 16:45:40 -356.032749 12.483662 BFGS: 160 16:45:40 -356.842395 12.426088 BFGS: 161 16:45:40 -357.575720 12.434233 BFGS: 162 16:45:41 -358.254440 12.333272 BFGS: 163 16:45:41 -358.905236 12.396310 BFGS: 164 16:45:42 -359.529934 12.313880 BFGS: 165 16:45:42 -360.142427 12.332688 BFGS: 166 16:45:43 -360.744966 12.313175 BFGS: 167 16:45:43 -361.342582 12.323808 BFGS: 168 16:45:43 -361.936552 12.332392 BFGS: 169 16:45:43 -362.528744 12.354850 BFGS: 170 16:45:43 -363.118814 12.382178 BFGS: 171 16:45:43 -363.707432 12.418840 BFGS: 172 16:45:43 -364.295260 12.460596 BFGS: 173 16:45:43 -364.881955 12.508320 BFGS: 174 16:45:43 -365.467490 12.562348 BFGS: 175 16:45:43 -366.051976 12.619066 BFGS: 176 16:45:44 -366.635562 12.681802 BFGS: 177 16:45:44 -367.218470 12.746342 BFGS: 178 16:45:44 -367.800485 12.813620 BFGS: 179 16:45:45 -368.381685 12.882064 BFGS: 180 16:45:45 -368.962917 12.949877 BFGS: 181 16:45:46 -369.545640 13.015799 BFGS: 182 16:45:46 -370.129740 13.081647 BFGS: 183 16:45:46 -370.715577 13.147931 BFGS: 184 16:45:47 -371.304111 13.213319 BFGS: 185 16:45:47 -371.894904 13.284031 BFGS: 186 16:45:47 -372.488157 13.350681 BFGS: 187 16:45:48 -373.083481 13.420159 BFGS: 188 16:45:48 -373.682061 13.485913 BFGS: 189 16:45:49 -374.283375 13.555371 BFGS: 190 16:45:49 -374.887436 13.620034 BFGS: 191 16:45:50 -375.494372 13.688700 BFGS: 192 16:45:50 -376.102998 13.755476 BFGS: 193 16:45:50 -376.713627 13.823248 BFGS: 194 16:45:51 -377.325859 13.889367 BFGS: 195 16:45:51 -377.939407 13.955713 BFGS: 196 16:45:52 -378.553828 14.020302 BFGS: 197 16:45:52 -379.168700 14.083450 BFGS: 198 16:45:52 -379.784552 14.146269 BFGS: 199 16:45:53 -380.400412 14.206847 BFGS: 200 16:45:53 -381.016160 14.266425 BFGS: 201 16:45:53 -381.630179 14.324487 BFGS: 202 16:45:54 -382.240908 14.379249 BFGS: 203 16:45:54 -382.847732 14.431508 BFGS: 204 16:45:54 -383.449941 14.480897 BFGS: 205 16:45:55 -384.046785 14.527120 BFGS: 206 16:45:56 -384.638728 14.571068 BFGS: 207 16:45:56 -385.225256 14.608617 BFGS: 208 16:45:56 -385.806852 14.643271 BFGS: 209 16:45:57 -386.381335 14.673581 BFGS: 210 16:45:57 -386.949001 14.691811 BFGS: 211 16:45:57 -387.510794 14.706088 BFGS: 212 16:45:58 -388.066531 14.707239 BFGS: 213 16:45:58 -388.617446 14.707890 BFGS: 214 16:45:58 -389.162360 14.696930 BFGS: 215 16:45:59 -389.703200 14.680747 BFGS: 216 16:45:59 -390.239067 14.649491 BFGS: 217 16:46:00 -390.773381 14.616696 BFGS: 218 16:46:00 -391.302607 14.568088 BFGS: 219 16:46:00 -391.831948 14.514078 BFGS: 220 16:46:01 -392.359117 14.445722 BFGS: 221 16:46:01 -392.887225 14.370097 BFGS: 222 16:46:01 -393.415348 14.277996 BFGS: 223 16:46:02 -393.946233 14.179541 BFGS: 224 16:46:02 -394.479176 14.062311 BFGS: 225 16:46:02 -395.016841 13.934126 BFGS: 226 16:46:03 -395.558869 13.789373 BFGS: 227 16:46:03 -396.107186 13.629985 BFGS: 228 16:46:03 -396.661931 13.453193 BFGS: 229 16:46:03 -397.224347 13.256323 BFGS: 230 16:46:03 -397.794807 13.040440 BFGS: 231 16:46:03 -398.376960 12.800351 BFGS: 232 16:46:03 -398.970159 12.536814 BFGS: 233 16:46:03 -399.576662 12.243888 BFGS: 234 16:46:03 -400.197353 11.922323 BFGS: 235 16:46:03 -400.834681 11.566342 BFGS: 236 16:46:03 -401.490320 11.174416 BFGS: 237 16:46:03 -402.169459 10.740832 BFGS: 238 16:46:04 -402.872514 10.261410 BFGS: 239 16:46:04 -403.605348 9.961201 BFGS: 240 16:46:04 -404.369536 9.726850 BFGS: 241 16:46:04 -405.172005 9.463279 BFGS: 242 16:46:04 -406.017218 9.169381 BFGS: 243 16:46:04 -406.912989 8.972265 BFGS: 244 16:46:04 -407.867241 8.799311 BFGS: 245 16:46:04 -408.845002 8.643109 BFGS: 246 16:46:04 -409.811237 8.511423 BFGS: 247 16:46:04 -410.767630 8.404683 BFGS: 248 16:46:04 -411.720372 8.323859 BFGS: 249 16:46:04 -412.665672 8.272461 BFGS: 250 16:46:04 -413.613026 8.258897 BFGS: 251 16:46:04 -414.553469 8.294352 BFGS: 252 16:46:04 -415.499235 8.373488 BFGS: 253 16:46:04 -416.438185 8.515512 BFGS: 254 16:46:04 -417.381672 8.703846 BFGS: 255 16:46:04 -418.313864 8.940097 BFGS: 256 16:46:05 -419.247371 9.153473 BFGS: 257 16:46:05 -420.155465 9.391024 BFGS: 258 16:46:05 -421.051298 9.401854 BFGS: 259 16:46:05 -421.880667 9.623456 BFGS: 260 16:46:06 -422.647929 9.095400 BFGS: 261 16:46:06 -423.344301 9.722212 BFGS: 262 16:46:06 -424.041450 9.130577 BFGS: 263 16:46:07 -424.662142 9.337699 BFGS: 264 16:46:07 -425.302296 9.891265 BFGS: 265 16:46:07 -425.958847 10.488999 BFGS: 266 16:46:07 -426.809561 11.122831 BFGS: 267 16:46:08 -428.005922 11.691833 BFGS: 268 16:46:08 -429.628302 12.179533 BFGS: 269 16:46:09 -431.665758 12.569933 BFGS: 270 16:46:09 -434.058583 12.848795 BFGS: 271 16:46:09 -436.705228 13.026050 BFGS: 272 16:46:10 -439.501463 13.116644 BFGS: 273 16:46:10 -442.340291 13.136159 BFGS: 274 16:46:10 -445.121963 13.107867 BFGS: 275 16:46:10 -447.755321 13.051356 BFGS: 276 16:46:10 -450.235440 12.981321 BFGS: 277 16:46:10 -452.841093 13.568791 BFGS: 278 16:46:10 -455.860443 15.221792 BFGS: 279 16:46:11 -458.229351 16.643699 BFGS: 280 16:46:11 -460.675179 18.558317 BFGS: 281 16:46:11 -462.353977 19.987424 BFGS: 282 16:46:11 -464.234178 22.449396 BFGS: 283 16:46:11 -465.410685 23.781094 BFGS: 284 16:46:11 -466.823798 25.731924 BFGS: 285 16:46:11 -468.521945 28.459004 BFGS: 286 16:46:11 -470.458038 31.471105 BFGS: 287 16:46:12 -473.025801 34.172841 BFGS: 288 16:46:12 -476.245376 34.622754 BFGS: 289 16:46:12 -478.976869 32.715258 BFGS: 290 16:46:13 -481.454143 30.731072 BFGS: 291 16:46:13 -483.737560 28.700816 BFGS: 292 16:46:13 -485.908083 27.148085 BFGS: 293 16:46:14 -488.016286 25.346090 BFGS: 294 16:46:14 -490.125912 23.840431 BFGS: 295 16:46:14 -492.264975 22.190715 BFGS: 296 16:46:14 -494.466892 20.766683 BFGS: 297 16:46:14 -496.762204 19.305887 BFGS: 298 16:46:14 -499.175004 18.200508 BFGS: 299 16:46:14 -501.764461 17.217707 BFGS: 300 16:46:14 -504.581379 16.893574 BFGS: 301 16:46:14 -507.611389 16.507268 BFGS: 302 16:46:14 -509.790721 16.724086 BFGS: 303 16:46:14 -511.545433 16.389687 BFGS: 304 16:46:15 -513.089765 17.460838 BFGS: 305 16:46:15 -514.358960 15.998482 BFGS: 306 16:46:15 -515.355805 19.200635 BFGS: 307 16:46:15 -516.364365 17.550108 BFGS: 308 16:46:15 -517.243217 18.444494 BFGS: 309 16:46:15 -518.141256 19.360052 BFGS: 310 16:46:15 -519.033747 20.116070 BFGS: 311 16:46:15 -519.941695 20.831331 BFGS: 312 16:46:15 -520.859632 21.462133 BFGS: 313 16:46:15 -521.788777 22.049964 BFGS: 314 16:46:15 -522.726014 22.584167 BFGS: 315 16:46:16 -523.673978 23.080911 BFGS: 316 16:46:16 -524.630169 23.540567 BFGS: 317 16:46:16 -525.604153 23.944665 BFGS: 318 16:46:16 -526.610505 24.294069 BFGS: 319 16:46:16 -527.665400 24.570074 BFGS: 320 16:46:16 -528.789853 24.754884 BFGS: 321 16:46:16 -530.005842 24.846836 BFGS: 322 16:46:16 -531.333786 24.861806 BFGS: 323 16:46:16 -532.777642 24.796407 BFGS: 324 16:46:16 -534.338381 24.659400 BFGS: 325 16:46:16 -536.006105 24.456163 BFGS: 326 16:46:16 -537.763224 24.197838 BFGS: 327 16:46:16 -539.585631 23.881931 BFGS: 328 16:46:16 -541.445685 23.518642 BFGS: 329 16:46:16 -543.312954 23.091363 BFGS: 330 16:46:17 -545.168499 22.598746 BFGS: 331 16:46:17 -546.998978 22.055829 BFGS: 332 16:46:17 -548.803170 21.467874 BFGS: 333 16:46:17 -550.598006 20.844174 BFGS: 334 16:46:17 -552.402993 20.191638 BFGS: 335 16:46:17 -554.240329 19.530888 BFGS: 336 16:46:17 -556.120778 18.865940 BFGS: 337 16:46:17 -558.047575 18.208914 BFGS: 338 16:46:17 -560.011793 17.566207 BFGS: 339 16:46:17 -561.995144 16.923339 BFGS: 340 16:46:17 -563.893393 16.330140 BFGS: 341 16:46:17 -565.697647 15.768383 BFGS: 342 16:46:17 -567.441762 15.238049 BFGS: 343 16:46:18 -569.142921 14.731983 BFGS: 344 16:46:18 -570.816951 14.255711 BFGS: 345 16:46:19 -572.475723 13.798901 BFGS: 346 16:46:19 -574.137053 13.352534 BFGS: 347 16:46:20 -575.819279 12.931934 BFGS: 348 16:46:20 -577.509384 12.520925 BFGS: 349 16:46:21 -579.147734 12.130024 BFGS: 350 16:46:21 -580.746045 11.767610 BFGS: 351 16:46:21 -582.312878 11.433080 BFGS: 352 16:46:21 -583.860276 11.124581 BFGS: 353 16:46:22 -585.385930 10.827876 BFGS: 354 16:46:22 -586.897086 10.513643 BFGS: 355 16:46:22 -588.401520 10.684559 BFGS: 356 16:46:23 -589.898011 10.982186 BFGS: 357 16:46:23 -591.391170 11.292694 BFGS: 358 16:46:23 -592.881334 11.600687 BFGS: 359 16:46:24 -594.369368 11.881038 BFGS: 360 16:46:24 -595.854451 12.098035 BFGS: 361 16:46:25 -597.333952 12.183798 BFGS: 362 16:46:25 -598.811837 12.054514 BFGS: 363 16:46:26 -600.283206 11.580692 BFGS: 364 16:46:26 -601.734801 10.619999 BFGS: 365 16:46:26 -603.132272 9.014779 BFGS: 366 16:46:27 -604.396203 6.665104 BFGS: 367 16:46:27 -605.141349 7.078484 BFGS: 368 16:46:27 -605.533968 7.941446 BFGS: 369 16:46:28 -605.907835 8.882060 BFGS: 370 16:46:28 -606.317270 9.283565 BFGS: 371 16:46:28 -607.003419 8.903000 BFGS: 372 16:46:29 -607.493930 8.486097 BFGS: 373 16:46:29 -607.832880 7.947077 BFGS: 374 16:46:29 -608.070543 8.101235 BFGS: 375 16:46:30 -608.277482 7.187824 BFGS: 376 16:46:30 -608.566610 7.626001 BFGS: 377 16:46:31 -609.618250 8.944166 BFGS: 378 16:46:31 -610.387492 8.591300 BFGS: 379 16:46:31 -611.300936 8.109854 BFGS: 380 16:46:32 -612.293095 9.215323 BFGS: 381 16:46:32 -613.336849 9.734656 BFGS: 382 16:46:32 -614.339882 9.992563 BFGS: 383 16:46:33 -615.312837 10.071307 BFGS: 384 16:46:33 -616.246265 10.008201 BFGS: 385 16:46:33 -617.098657 9.980817 BFGS: 386 16:46:34 -618.612655 11.009251 BFGS: 387 16:46:34 -620.837496 11.692843 BFGS: 388 16:46:35 -623.090032 12.357496 BFGS: 389 16:46:35 -625.344858 12.875971 BFGS: 390 16:46:36 -627.503716 13.250981 BFGS: 391 16:46:36 -629.417749 13.444706 BFGS: 392 16:46:37 -631.157304 13.499898 BFGS: 393 16:46:37 -632.775799 13.451043 BFGS: 394 16:46:37 -634.316699 13.281720 BFGS: 395 16:46:38 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16:47:47 -798.985413 3.558982 BFGS: 690 16:47:47 -799.017072 3.567953 BFGS: 691 16:47:48 -799.054762 3.660664 BFGS: 692 16:47:48 -799.099029 3.809574 BFGS: 693 16:47:48 -799.150350 3.957287 BFGS: 694 16:47:49 -799.209142 4.103031 BFGS: 695 16:47:49 -799.275771 4.246159 BFGS: 696 16:47:49 -799.350557 4.386136 BFGS: 697 16:47:49 -799.433783 4.522496 BFGS: 698 16:47:50 -799.525698 4.654832 BFGS: 699 16:47:50 -799.627304 4.789525 BFGS: 700 16:47:50 -799.736107 4.902525 BFGS: 701 16:47:51 -799.855949 5.028516 BFGS: 702 16:47:51 -799.983447 5.130601 BFGS: 703 16:47:51 -800.121628 5.240772 BFGS: 704 16:47:51 -800.268547 5.338059 BFGS: 705 16:47:52 -800.426230 5.437128 BFGS: 706 16:47:52 -800.592541 5.523047 BFGS: 707 16:47:52 -800.771944 5.618148 BFGS: 708 16:47:53 -800.955331 5.674798 BFGS: 709 16:47:53 -801.156171 5.765714 BFGS: 710 16:47:53 -801.356959 5.796724 BFGS: 711 16:47:54 -801.579779 5.877592 BFGS: 712 16:47:54 -801.797666 5.880305 BFGS: 713 16:47:54 -802.042524 5.953962 BFGS: 714 16:47:55 -802.277359 5.936593 BFGS: 715 16:47:55 -802.543118 5.995867 BFGS: 716 16:47:55 -802.798009 5.965752 BFGS: 717 16:47:56 -803.080329 5.988555 BFGS: 718 16:47:56 -803.359418 5.954406 BFGS: 719 16:47:56 -803.658120 5.936245 BFGS: 720 16:47:57 -803.961411 5.896413 BFGS: 721 16:47:57 -804.275594 5.839259 BFGS: 722 16:47:57 -804.600305 5.773982 BFGS: 723 16:47:57 -804.935140 5.691306 BFGS: 724 16:47:58 -805.281813 5.595315 BFGS: 725 16:47:58 -805.634184 5.467734 BFGS: 726 16:47:58 -805.999741 5.331288 BFGS: 727 16:47:59 -806.371610 5.163087 BFGS: 728 16:47:59 -806.753586 4.973923 BFGS: 729 16:47:59 -807.144162 4.756739 BFGS: 730 16:48:00 -807.544142 4.768503 BFGS: 731 16:48:00 -807.952508 4.802151 BFGS: 732 16:48:00 -808.368681 4.830809 BFGS: 733 16:48:00 -808.787350 4.855054 BFGS: 734 16:48:01 -809.215515 4.878431 BFGS: 735 16:48:01 -809.638500 4.893963 BFGS: 736 16:48:01 -810.075939 4.907095 BFGS: 737 16:48:02 -810.483934 4.912639 BFGS: 738 16:48:02 -810.865265 4.917369 BFGS: 739 16:48:02 -811.217666 4.912371 BFGS: 740 16:48:02 -811.542677 4.914140 BFGS: 741 16:48:02 -811.846805 4.897042 BFGS: 742 16:48:03 -812.122852 4.901226 BFGS: 743 16:48:03 -812.385978 4.876858 BFGS: 744 16:48:03 -812.620473 4.873548 BFGS: 745 16:48:03 -812.848120 4.850859 BFGS: 746 16:48:03 -813.048836 4.842700 BFGS: 747 16:48:04 -813.245872 4.814396 BFGS: 748 16:48:04 -813.419461 4.802473 BFGS: 749 16:48:05 -813.591572 4.769871 BFGS: 750 16:48:05 -813.742905 4.754969 BFGS: 751 16:48:05 -813.893733 4.720807 BFGS: 752 16:48:05 -814.027123 4.700333 BFGS: 753 16:48:06 -814.159450 4.661390 BFGS: 754 16:48:06 -814.278777 4.636989 BFGS: 755 16:48:06 -814.395554 4.598198 BFGS: 756 16:48:07 -814.503309 4.566317 BFGS: 757 16:48:07 -814.607573 4.591425 BFGS: 758 16:48:07 -814.704708 4.732528 BFGS: 759 16:48:08 -814.798596 4.841962 BFGS: 760 16:48:08 -814.887147 4.945149 BFGS: 761 16:48:08 -814.972268 5.019399 BFGS: 762 16:48:09 -815.053237 5.085865 BFGS: 763 16:48:09 -815.131007 5.124080 BFGS: 764 16:48:09 -815.205398 5.152904 BFGS: 765 16:48:10 -815.276914 5.152944 BFGS: 766 16:48:10 -815.345740 5.139700 BFGS: 767 16:48:10 -815.411597 5.108666 BFGS: 768 16:48:11 -815.475134 5.049996 BFGS: 769 16:48:11 -815.536752 4.975900 BFGS: 770 16:48:11 -815.596278 4.866201 BFGS: 771 16:48:11 -815.654340 4.734759 BFGS: 772 16:48:12 -815.710889 4.566536 BFGS: 773 16:48:12 -815.765802 4.373542 BFGS: 774 16:48:12 -815.820346 4.120164 BFGS: 775 16:48:12 -815.874791 3.838720 BFGS: 776 16:48:12 -815.929027 3.585679 BFGS: 777 16:48:13 -815.978111 3.556330 BFGS: 778 16:48:13 -816.011514 3.552119 BFGS: 779 16:48:13 -816.040555 3.557969 BFGS: 780 16:48:13 -816.065600 3.574813 BFGS: 781 16:48:14 -816.089515 3.592794 BFGS: 782 16:48:14 -816.111684 3.616594 BFGS: 783 16:48:14 -816.132839 3.639925 BFGS: 784 16:48:14 -816.152634 3.666276 BFGS: 785 16:48:14 -816.171282 3.691616 BFGS: 786 16:48:15 -816.188702 3.718227 BFGS: 787 16:48:15 -816.204902 3.743337 BFGS: 788 16:48:15 -816.219919 3.766046 BFGS: 789 16:48:15 -816.233763 3.790019 BFGS: 790 16:48:16 -816.246566 3.813002 BFGS: 791 16:48:16 -816.258284 3.834921 BFGS: 792 16:48:16 -816.269089 3.855502 BFGS: 793 16:48:16 -816.279040 3.874622 BFGS: 794 16:48:16 -816.288297 3.892729 BFGS: 795 16:48:17 -816.297019 3.910143 BFGS: 796 16:48:17 -816.305275 3.925635 BFGS: 797 16:48:17 -816.313329 3.939258 BFGS: 798 16:48:18 -816.321349 3.951063 BFGS: 799 16:48:18 -816.329544 3.962816 BFGS: 800 16:48:18 -816.337920 3.969076 BFGS: 801 16:48:18 -816.346639 3.972477 BFGS: 802 16:48:19 -816.355750 3.970624 BFGS: 803 16:48:19 -816.365143 3.960859 BFGS: 804 16:48:19 -816.374415 3.935298 BFGS: 805 16:48:20 -816.378804 3.914536 BFGS: 806 16:48:20 -816.382760 3.891201 BFGS: 807 16:48:20 -816.384991 3.879541 BFGS: 808 16:48:20 -816.386154 3.874183 BFGS: 809 16:48:21 -816.386970 3.875410 BFGS: 810 16:48:21 -816.387980 3.876558 BFGS: 811 16:48:21 -816.388714 3.879533 BFGS: 812 16:48:21 -816.389132 3.878093 BFGS: 813 16:48:22 -816.389357 3.878803 BFGS: 814 16:48:22 -816.389520 3.876255 BFGS: 815 16:48:22 -816.389649 3.874518 BFGS: 816 16:48:22 -816.389745 3.871828 BFGS: 817 16:48:23 -816.389793 3.870273 BFGS: 818 16:48:23 -816.389818 3.868875 BFGS: 819 16:48:23 -816.389830 3.867900 BFGS: 820 16:48:24 -816.389838 3.866787 BFGS: 821 16:48:24 -816.389841 3.866156 BFGS: 822 16:48:24 -816.389844 3.865483 BFGS: 823 16:48:24 -816.389844 3.865324 BFGS: 824 16:48:24 -816.389845 3.865170 BFGS: 825 16:48:25 -816.389845 3.865176 BFGS: 826 16:48:25 -816.389846 3.865238 BFGS: 827 16:48:25 -816.389847 3.865312 BFGS: 828 16:48:26 -816.389851 3.865453 BFGS: 829 16:48:26 -816.389860 3.865663 BFGS: 830 16:48:26 -816.389884 3.866003 BFGS: 831 16:48:26 -816.389948 3.866532 BFGS: 832 16:48:27 -816.390116 3.867361 BFGS: 833 16:48:27 -816.390557 3.868633 BFGS: 834 16:48:28 -816.391713 3.870526 BFGS: 835 16:48:28 -816.394748 3.873169 BFGS: 836 16:48:28 -816.402735 3.876367 BFGS: 837 16:48:29 -816.423783 3.878708 BFGS: 838 16:48:29 -816.465392 3.902985 BFGS: 839 16:48:29 -816.537437 4.230697 BFGS: 840 16:48:30 -816.645804 4.582073 BFGS: 841 16:48:30 -816.788380 4.924153 BFGS: 842 16:48:31 -816.969875 5.252798 BFGS: 843 16:48:31 -817.183764 5.545016 BFGS: 844 16:48:31 -817.442752 5.820853 BFGS: 845 16:48:31 -817.702955 6.026988 BFGS: 846 16:48:31 -818.128376 6.307309 BFGS: 847 16:48:31 -818.319638 6.375148 BFGS: 848 16:48:32 -818.992894 6.724546 BFGS: 849 16:48:32 -819.244058 6.773694 BFGS: 850 16:48:32 -819.599817 6.828675 BFGS: 851 16:48:33 -819.910600 6.837119 BFGS: 852 16:48:33 -820.198619 6.820490 BFGS: 853 16:48:33 -820.464557 6.785543 BFGS: 854 16:48:33 -820.711158 6.734878 BFGS: 855 16:48:34 -820.948486 6.670121 BFGS: 856 16:48:34 -821.174803 6.596094 BFGS: 857 16:48:34 -821.392074 6.515225 BFGS: 858 16:48:34 -821.601784 6.431104 BFGS: 859 16:48:35 -821.793104 6.354059 BFGS: 860 16:48:35 -821.986643 6.273712 BFGS: 861 16:48:35 -822.171505 6.192711 BFGS: 862 16:48:36 -822.360872 6.105699 BFGS: 863 16:48:36 -822.545308 6.014922 BFGS: 864 16:48:36 -822.724415 5.935273 BFGS: 865 16:48:36 -822.905612 5.851223 BFGS: 866 16:48:37 -823.085330 5.769288 BFGS: 867 16:48:37 -823.264652 5.688829 BFGS: 868 16:48:37 -823.443922 5.610189 BFGS: 869 16:48:37 -823.623601 5.532553 BFGS: 870 16:48:38 -823.803990 5.455112 BFGS: 871 16:48:38 -823.985215 5.376880 BFGS: 872 16:48:38 -824.167259 5.297102 BFGS: 873 16:48:38 -824.349997 5.215355 BFGS: 874 16:48:38 -824.533279 5.131613 BFGS: 875 16:48:39 -824.716982 5.046126 BFGS: 876 16:48:39 -824.901035 4.959251 BFGS: 877 16:48:39 -825.085423 4.871312 BFGS: 878 16:48:39 -825.270170 4.782539 BFGS: 879 16:48:39 -825.455429 4.693059 BFGS: 880 16:48:39 -825.640979 4.603085 BFGS: 881 16:48:40 -825.827511 4.513920 BFGS: 882 16:48:40 -826.014070 4.423155 BFGS: 883 16:48:40 -826.190713 4.348710 BFGS: 884 16:48:40 -826.383306 4.251141 BFGS: 885 16:48:40 -826.564840 4.167955 BFGS: 886 16:48:40 -826.759915 4.063768 BFGS: 887 16:48:40 -826.944379 3.973391 BFGS: 888 16:48:41 -827.140356 3.862310 BFGS: 889 16:48:41 -827.325157 3.769014 BFGS: 890 16:48:41 -827.507595 3.670535 BFGS: 891 16:48:42 -827.701016 3.556802 BFGS: 892 16:48:42 -827.886440 3.442399 BFGS: 893 16:48:42 -828.077170 3.322990 BFGS: 894 16:48:43 -828.260514 3.186615 BFGS: 895 16:48:43 -828.447057 3.068604 BFGS: 896 16:48:43 -828.626835 2.900402 BFGS: 897 16:48:43 -828.796904 2.787251 BFGS: 898 16:48:43 -828.981466 2.584382 BFGS: 899 16:48:43 -829.130227 2.462497 BFGS: 900 16:48:44 -829.322441 2.204426 BFGS: 901 16:48:44 -829.445708 2.094407 BFGS: 902 16:48:44 -829.614796 1.822642 BFGS: 903 16:48:44 -829.728582 1.671416 BFGS: 904 16:48:45 -829.859731 1.422649 BFGS: 905 16:48:45 -829.958051 1.238093 BFGS: 906 16:48:45 -830.054114 1.017554 BFGS: 907 16:48:45 -830.131318 0.828412 BFGS: 908 16:48:45 -830.198776 0.675845 BFGS: 909 16:48:45 -830.249058 0.672816 BFGS: 910 16:48:45 -830.282456 0.786955 BFGS: 911 16:48:46 -830.304935 0.980904 BFGS: 912 16:48:46 -830.323725 1.095629 BFGS: 913 16:48:46 -830.342285 1.281934 BFGS: 914 16:48:46 -830.363128 1.375913 BFGS: 915 16:48:46 -830.383273 1.520145 BFGS: 916 16:48:46 -830.407925 1.533484 BFGS: 917 16:48:46 -830.429838 1.568764 BFGS: 918 16:48:46 -830.458827 1.340581 BFGS: 919 16:48:46 -830.477048 1.306351 BFGS: 920 16:48:46 -830.497513 1.326684 BFGS: 921 16:48:47 -830.502823 0.992387 BFGS: 922 16:48:47 -830.508843 0.520448 BFGS: 923 16:48:47 -830.512853 0.263681 BFGS: 924 16:48:47 -830.514109 0.290105 BFGS: 925 16:48:47 -830.514942 0.159386 BFGS: 926 16:48:47 -830.515154 0.061273 BFGS: 927 16:48:47 -830.515223 0.018215 BFGS: 928 16:48:47 -830.515250 0.014084 BFGS: 929 16:48:48 -830.515265 0.009217 BFGS: 930 16:48:48 -830.515268 0.003522 BFGS: 931 16:48:48 -830.515269 0.000839 BFGS: 932 16:48:48 -830.515269 0.000261 BFGS: 933 16:48:48 -830.515269 0.000062 BFGS: 934 16:48:48 -830.515269 0.000010 BFGS: 935 16:48:48 -830.515269 0.000001 BFGS: 936 16:48:48 -830.515269 0.000000 BFGS: 937 16:48:48 -830.515269 0.000000 BFGS: 938 16:48:48 -830.515269 0.000000 BFGS: 939 16:48:49 -830.515269 0.000000 Minimization converged after 939 steps. Maximum force component: 9.385353778298772e-09 eV/Angstrom Maximum stress component: 3.749123213414479e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.76655541 0.11020128 0.4149903 ] [0.23344459 0.88979872 0.4149903 ] [0.11020128 0.23344459 0.5850097 ] [0.88979872 0.76655541 0.5850097 ] [0.26655541 0.61020128 0.9149903 ] [0.73344459 0.38979872 0.9149903 ] [0.61020128 0.73344459 0.0850097 ] [0.38979872 0.26655541 0.0850097 ] [0.46876262 0.07280339 0.22378832] [0.53123738 0.92719661 0.22378832] [0.07280339 0.53123738 0.77621168] [0.92719661 0.46876262 0.77621168] [0.96876262 0.57280339 0.72378832] [0.03123738 0.42719661 0.72378832] [0.57280339 0.03123738 0.27621168] [0.42719661 0.96876262 0.27621168] [0.42845101 0.53601925 0.18360025] [0.57154899 0.46398075 0.18360025] [0.53601925 0.57154899 0.81639975] [0.46398075 0.42845101 0.81639975] [0.92845101 0.03601925 0.68360025] [0.07154899 0.96398075 0.68360025] [0.03601925 0.07154899 0.31639975] [0.96398075 0.92845101 0.31639975] [1. 1. 0. ] [0.5 0.5 0.5 ] [0.17451929 0.79563075 0.19753228] [0.82548071 0.20436925 0.19753228] [0.79563075 0.82548071 0.80246772] [0.20436925 0.17451929 0.80246772] [0.67451929 0.29563075 0.69753228] [0.32548071 0.70436925 0.69753228] [0.29563075 0.32548071 0.30246772] [0.70436925 0.67451929 0.30246772]] cellpar = Cell([[3.4814888411993032, -1.4979972608114853, -1.8764307148550473e-16], [1.4979972608115362, 3.481488841199376, -1.4070591473972045e-15], [2.896930740872068e-19, -1.0857957099381091e-15, 8.995604838511419]]) forces = [[ 4.76068860e-09 -7.31471996e-09 -4.58875588e-09] [-4.76068860e-09 7.31471996e-09 -4.58875588e-09] [-7.31471996e-09 -4.76068860e-09 4.58875588e-09] [ 7.31471996e-09 4.76068860e-09 4.58875588e-09] [ 4.76068860e-09 -7.31471996e-09 -4.58875588e-09] [-4.76068860e-09 7.31471996e-09 -4.58875588e-09] [-7.31471996e-09 -4.76068860e-09 4.58875588e-09] [ 7.31471996e-09 4.76068860e-09 4.58875588e-09] [ 4.68082777e-11 7.74451463e-10 3.56911237e-10] [-4.68082777e-11 -7.74451463e-10 3.56911237e-10] [ 7.74451463e-10 -4.68082777e-11 -3.56911237e-10] [-7.74451463e-10 4.68082777e-11 -3.56911237e-10] [ 4.68082777e-11 7.74451463e-10 3.56911237e-10] [-4.68082777e-11 -7.74451463e-10 3.56911237e-10] [ 7.74451463e-10 -4.68082777e-11 -3.56911237e-10] [-7.74451463e-10 4.68082777e-11 -3.56911237e-10] [ 3.69312267e-09 -9.38535378e-09 1.68327576e-09] [-3.69312267e-09 9.38535378e-09 1.68327576e-09] [-9.38535378e-09 -3.69312267e-09 -1.68327576e-09] [ 9.38535378e-09 3.69312267e-09 -1.68327576e-09] [ 3.69312267e-09 -9.38535378e-09 1.68327576e-09] [-3.69312267e-09 9.38535378e-09 1.68327576e-09] [-9.38535378e-09 -3.69312267e-09 -1.68327576e-09] [ 9.38535378e-09 3.69312267e-09 -1.68327576e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.72684590e-30 -1.09856418e-29 4.43989581e-45] [-7.12704037e-09 7.64134626e-09 6.76728807e-09] [ 7.12704037e-09 -7.64134626e-09 6.76728807e-09] [ 7.64134626e-09 7.12704037e-09 -6.76728807e-09] [-7.64134626e-09 -7.12704037e-09 -6.76728807e-09] [-7.12704037e-09 7.64134626e-09 6.76728807e-09] [ 7.12704037e-09 -7.64134626e-09 6.76728807e-09] [ 7.64134626e-09 7.12704037e-09 -6.76728807e-09] [-7.64134626e-09 -7.12704037e-09 -6.76728807e-09]] stress = [-9.33818644e-11 -9.33818644e-11 3.74912321e-10 2.55125887e-26 -5.05514501e-28 1.86561420e-24] energy per atom = -24.42691968660944 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0