element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A2BC_aP16_2_4i_2i_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4821', '1.3339196', '1.3235063', '77.0448', '73.3779', '81.1013', '0.89537315', '0.60780585', '0.71434036', '0.37062343', '0.7072146', '0.85744792', '0.77010309', '0.81816748', '0.13706071', '0.26174087', '0.90865663', '0.3362286', '0.59084576', '0.7071193', '0.49933729', '0.55000574', '0.42311267', '0.69960415', '0.59751731', '0.60551275', '0.68209462', '0.51816766', '0.73995695', '0.32745337'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.89537315 0.60780585 0.71434036] [0.37062343 0.7072146 0.85744792] [0.77010309 0.81816748 0.13706071] [0.26174087 0.90865663 0.3362286 ] [0.59084576 0.7071193 0.49933729] [0.55000574 0.42311267 0.69960415] [0.59751731 0.60551275 0.68209462] [0.51816766 0.73995695 0.32745337]] spacegroup = 2 cell = [[6.4821, 0, 0], [1.3375250027971, 8.5425241250401, 0], [2.4541200864378, 1.5625255436768, 8.0707351174909]] ========================================= Step Time Energy fmax BFGS: 0 16:01:24 -63.797271 26.139913 BFGS: 1 16:01:24 -69.747917 10.305855 BFGS: 2 16:01:24 -73.938941 15.956192 BFGS: 3 16:01:24 -75.237741 22.961790 BFGS: 4 16:01:24 -77.507294 13.801030 BFGS: 5 16:01:24 -78.715532 4.579680 BFGS: 6 16:01:24 -78.699177 5.216399 BFGS: 7 16:01:24 -79.088350 2.041000 BFGS: 8 16:01:24 -79.371464 1.863864 BFGS: 9 16:01:24 -79.619523 2.310737 BFGS: 10 16:01:24 -79.873732 3.089760 BFGS: 11 16:01:24 -80.135917 3.730979 BFGS: 12 16:01:24 -80.391912 4.363382 BFGS: 13 16:01:24 -80.647133 4.942619 BFGS: 14 16:01:24 -80.902997 5.465110 BFGS: 15 16:01:25 -81.160306 5.934617 BFGS: 16 16:01:25 -81.420439 6.355230 BFGS: 17 16:01:25 -81.685054 6.724313 BFGS: 18 16:01:25 -81.956028 7.046423 BFGS: 19 16:01:25 -82.235709 7.314832 BFGS: 20 16:01:25 -82.526373 7.547609 BFGS: 21 16:01:25 -82.831781 7.728990 BFGS: 22 16:01:26 -83.154084 7.884041 BFGS: 23 16:01:26 -83.496875 7.970622 BFGS: 24 16:01:26 -83.859882 8.086094 BFGS: 25 16:01:26 -84.249561 8.010271 BFGS: 26 16:01:26 -84.638690 8.006693 BFGS: 27 16:01:26 -85.030803 8.096945 BFGS: 28 16:01:26 -85.440709 8.194225 BFGS: 29 16:01:26 -85.884031 8.387693 BFGS: 30 16:01:27 -86.371968 8.744684 BFGS: 31 16:01:27 -86.910511 8.790412 BFGS: 32 16:01:27 -87.502820 9.070445 BFGS: 33 16:01:27 -88.154470 8.762708 BFGS: 34 16:01:27 -88.849461 9.843827 BFGS: 35 16:01:27 -89.554254 10.799134 BFGS: 36 16:01:27 -90.333189 11.324749 BFGS: 37 16:01:27 -91.207645 11.471165 BFGS: 38 16:01:27 -92.179710 11.365046 BFGS: 39 16:01:27 -93.250421 11.104513 BFGS: 40 16:01:28 -94.424767 10.751688 BFGS: 41 16:01:28 -95.711127 10.354737 BFGS: 42 16:01:28 -97.121793 9.942468 BFGS: 43 16:01:28 -98.675808 9.530703 BFGS: 44 16:01:28 -100.395634 9.133434 BFGS: 45 16:01:28 -102.312489 8.756115 BFGS: 46 16:01:28 -104.457272 8.388499 BFGS: 47 16:01:28 -106.839698 8.027034 BFGS: 48 16:01:28 -109.202054 7.943484 BFGS: 49 16:01:28 -111.486696 8.021478 BFGS: 50 16:01:29 -113.589581 8.087586 BFGS: 51 16:01:29 -115.364627 8.196869 BFGS: 52 16:01:29 -117.041536 8.334613 BFGS: 53 16:01:29 -118.708087 8.485653 BFGS: 54 16:01:29 -120.381784 8.640374 BFGS: 55 16:01:29 -122.059696 9.913760 BFGS: 56 16:01:30 -123.740843 11.529067 BFGS: 57 16:01:30 -125.413433 13.226905 BFGS: 58 16:01:30 -127.063702 14.950051 BFGS: 59 16:01:30 -128.683949 16.642771 BFGS: 60 16:01:30 -130.251134 18.234792 BFGS: 61 16:01:30 -131.729319 19.693239 BFGS: 62 16:01:30 -133.096555 20.971341 BFGS: 63 16:01:30 -134.381598 22.161081 BFGS: 64 16:01:30 -135.629463 23.286198 BFGS: 65 16:01:31 -136.867904 24.446222 BFGS: 66 16:01:31 -138.108505 25.575058 BFGS: 67 16:01:31 -139.364599 26.801557 BFGS: 68 16:01:31 -140.637196 27.900254 BFGS: 69 16:01:31 -141.934432 29.179359 BFGS: 70 16:01:32 -143.208688 29.984855 BFGS: 71 16:01:32 -144.466743 31.751210 BFGS: 72 16:01:32 -145.696277 32.790511 BFGS: 73 16:01:32 -146.911074 34.393528 BFGS: 74 16:01:32 -148.106571 35.531122 BFGS: 75 16:01:32 -149.291628 36.829489 BFGS: 76 16:01:32 -150.471523 38.010368 BFGS: 77 16:01:32 -151.649938 39.216397 BFGS: 78 16:01:33 -152.829576 40.392043 BFGS: 79 16:01:33 -154.010542 41.562867 BFGS: 80 16:01:33 -155.193575 42.708847 BFGS: 81 16:01:33 -156.379998 43.828444 BFGS: 82 16:01:33 -157.569640 44.906010 BFGS: 83 16:01:33 -158.763323 45.907583 BFGS: 84 16:01:33 -159.962172 46.886209 BFGS: 85 16:01:33 -161.168448 47.662047 BFGS: 86 16:01:34 -162.379319 48.484062 BFGS: 87 16:01:34 -163.598007 49.035181 BFGS: 88 16:01:34 -164.825494 49.676522 BFGS: 89 16:01:34 -166.062512 51.204013 BFGS: 90 16:01:35 -167.305170 52.702415 BFGS: 91 16:01:35 -168.546552 54.178942 BFGS: 92 16:01:35 -169.787189 55.611118 BFGS: 93 16:01:35 -171.026208 57.015353 BFGS: 94 16:01:36 -172.264891 58.360261 BFGS: 95 16:01:36 -173.501078 59.689565 BFGS: 96 16:01:36 -174.732761 60.896867 BFGS: 97 16:01:36 -175.959486 62.137107 BFGS: 98 16:01:36 -177.179897 63.189078 BFGS: 99 16:01:37 -178.400760 64.303339 BFGS: 100 16:01:37 -179.615518 65.196813 BFGS: 101 16:01:37 -180.832362 66.216275 BFGS: 102 16:01:37 -182.038623 66.992611 BFGS: 103 16:01:37 -183.246424 67.910731 BFGS: 104 16:01:38 -184.437858 68.675543 BFGS: 105 16:01:38 -185.625568 69.442254 BFGS: 106 16:01:38 -186.799351 70.309379 BFGS: 107 16:01:38 -187.973011 71.039460 BFGS: 108 16:01:38 -189.136957 73.422847 BFGS: 109 16:01:38 -190.301192 75.158853 BFGS: 110 16:01:38 -191.491102 77.582467 BFGS: 111 16:01:39 -192.645741 79.199509 BFGS: 112 16:01:39 -193.793079 81.364960 BFGS: 113 16:01:39 -194.917482 82.881699 BFGS: 114 16:01:39 -196.030516 84.691565 BFGS: 115 16:01:39 -197.134631 86.102964 BFGS: 116 16:01:39 -198.229864 87.646792 BFGS: 117 16:01:40 -199.316078 88.964971 BFGS: 118 16:01:40 -200.391720 90.232196 BFGS: 119 16:01:40 -201.459924 91.489712 BFGS: 120 16:01:40 -202.524843 92.401118 BFGS: 121 16:01:40 -203.579694 93.613759 BFGS: 122 16:01:40 -204.638486 94.043192 BFGS: 123 16:01:40 -205.685521 95.152627 BFGS: 124 16:01:40 -206.740735 95.234356 BFGS: 125 16:01:41 -207.792236 95.894625 BFGS: 126 16:01:41 -208.856165 95.917287 BFGS: 127 16:01:41 -209.931709 96.052630 BFGS: 128 16:01:41 -211.022306 96.041884 BFGS: 129 16:01:41 -212.130120 95.753489 BFGS: 130 16:01:41 -213.246517 95.631257 BFGS: 131 16:01:41 -214.382782 95.200086 BFGS: 132 16:01:42 -215.539009 94.766241 BFGS: 133 16:01:42 -216.715068 94.272810 BFGS: 134 16:01:42 -217.915238 93.549258 BFGS: 135 16:01:42 -219.134160 92.916047 BFGS: 136 16:01:42 -220.379124 91.910393 BFGS: 137 16:01:42 -221.645149 92.222990 BFGS: 138 16:01:42 -222.940544 92.692234 BFGS: 139 16:01:42 -224.256851 93.159425 BFGS: 140 16:01:43 -225.598682 93.746597 BFGS: 141 16:01:43 -226.961432 94.282916 BFGS: 142 16:01:43 -228.342832 95.437704 BFGS: 143 16:01:43 -229.745756 96.478992 BFGS: 144 16:01:43 -231.161157 97.584747 BFGS: 145 16:01:43 -232.596355 98.475973 BFGS: 146 16:01:44 -234.038131 99.491113 BFGS: 147 16:01:44 -235.504580 100.236410 BFGS: 148 16:01:44 -236.980694 101.028408 BFGS: 149 16:01:44 -238.491832 101.670041 BFGS: 150 16:01:44 -240.022971 102.116378 BFGS: 151 16:01:44 -241.599166 102.707907 BFGS: 152 16:01:45 -243.218778 103.139362 BFGS: 153 16:01:45 -244.889155 104.843277 BFGS: 154 16:01:45 -246.633218 105.393342 BFGS: 155 16:01:45 -248.417277 106.804616 BFGS: 156 16:01:45 -250.295803 107.986049 BFGS: 157 16:01:45 -252.238650 109.004387 BFGS: 158 16:01:45 -254.289433 110.266977 BFGS: 159 16:01:45 -256.392248 111.331151 BFGS: 160 16:01:45 -258.595011 112.234408 BFGS: 161 16:01:45 -260.839132 113.323611 BFGS: 162 16:01:45 -263.157060 114.009608 BFGS: 163 16:01:45 -265.517121 114.769494 BFGS: 164 16:01:46 -267.913494 115.240420 BFGS: 165 16:01:46 -270.355801 115.624787 BFGS: 166 16:01:46 -272.841337 115.786941 BFGS: 167 16:01:46 -275.392105 115.759434 BFGS: 168 16:01:46 -277.993354 115.557666 BFGS: 169 16:01:46 -280.697033 115.060875 BFGS: 170 16:01:46 -283.456499 114.489530 BFGS: 171 16:01:46 -286.383695 113.452237 BFGS: 172 16:01:46 -289.345106 112.475769 BFGS: 173 16:01:46 -292.551572 110.995809 BFGS: 174 16:01:47 -295.775108 109.341921 BFGS: 175 16:01:47 -299.202437 107.723266 BFGS: 176 16:01:47 -302.772144 105.345827 BFGS: 177 16:01:47 -306.443199 103.336524 BFGS: 178 16:01:48 -310.337310 100.462456 BFGS: 179 16:01:48 -314.270900 98.111078 BFGS: 180 16:01:48 -318.387401 94.679910 BFGS: 181 16:01:48 -322.479306 92.368068 BFGS: 182 16:01:48 -326.711924 90.938350 BFGS: 183 16:01:48 -330.761682 89.320593 BFGS: 184 16:01:48 -334.970280 87.663002 BFGS: 185 16:01:49 -339.111225 86.147866 BFGS: 186 16:01:49 -343.513098 85.570626 BFGS: 187 16:01:49 -347.921045 84.509032 BFGS: 188 16:01:49 -352.709446 83.618165 BFGS: 189 16:01:49 -357.553908 82.031809 BFGS: 190 16:01:49 -362.856837 80.650125 BFGS: 191 16:01:49 -368.183869 78.206459 BFGS: 192 16:01:49 -373.870406 75.972265 BFGS: 193 16:01:50 -379.422334 72.219808 BFGS: 194 16:01:50 -384.902523 69.149410 BFGS: 195 16:01:50 -390.295893 64.236845 BFGS: 196 16:01:50 -394.932469 60.759548 BFGS: 197 16:01:50 -399.407371 55.963107 BFGS: 198 16:01:50 -403.167839 52.170617 BFGS: 199 16:01:50 -406.660659 48.124433 BFGS: 200 16:01:50 -409.790268 44.500415 BFGS: 201 16:01:50 -412.725542 41.000161 BFGS: 202 16:01:50 -415.467671 37.714046 BFGS: 203 16:01:51 -418.077247 34.873172 BFGS: 204 16:01:51 -420.566404 33.897771 BFGS: 205 16:01:51 -422.956194 33.480036 BFGS: 206 16:01:51 -425.249001 33.061840 BFGS: 207 16:01:51 -427.453480 32.594132 BFGS: 208 16:01:51 -429.563058 32.079352 BFGS: 209 16:01:51 -431.581956 31.490666 BFGS: 210 16:01:51 -433.496123 30.840383 BFGS: 211 16:01:52 -435.303204 30.094964 BFGS: 212 16:01:52 -436.998527 29.254013 BFGS: 213 16:01:52 -438.572332 28.327135 BFGS: 214 16:01:52 -440.021285 27.307336 BFGS: 215 16:01:52 -441.341047 26.199704 BFGS: 216 16:01:52 -442.533165 25.017166 BFGS: 217 16:01:53 -443.604976 23.784950 BFGS: 218 16:01:53 -444.563093 22.542836 BFGS: 219 16:01:53 -445.425084 21.327858 BFGS: 220 16:01:53 -446.212657 20.183475 BFGS: 221 16:01:53 -446.949386 19.147865 BFGS: 222 16:01:53 -447.658464 18.237657 BFGS: 223 16:01:54 -448.359020 17.459734 BFGS: 224 16:01:54 -449.064198 16.802638 BFGS: 225 16:01:54 -449.782835 16.258974 BFGS: 226 16:01:54 -450.520856 15.806485 BFGS: 227 16:01:55 -451.279804 15.433313 BFGS: 228 16:01:55 -452.061460 15.126510 BFGS: 229 16:01:55 -452.864394 14.874330 BFGS: 230 16:01:55 -453.690105 14.663267 BFGS: 231 16:01:55 -454.536777 14.491135 BFGS: 232 16:01:55 -455.402440 14.350840 BFGS: 233 16:01:56 -456.288436 14.233425 BFGS: 234 16:01:56 -457.191716 14.138004 BFGS: 235 16:01:56 -458.113637 14.167910 BFGS: 236 16:01:56 -459.051856 14.321011 BFGS: 237 16:01:57 -460.006752 14.478652 BFGS: 238 16:01:57 -460.976753 14.650694 BFGS: 239 16:01:57 -461.961466 14.826574 BFGS: 240 16:01:57 -462.960779 15.015816 BFGS: 241 16:01:57 -463.973482 15.212460 BFGS: 242 16:01:58 -464.997734 15.504189 BFGS: 243 16:01:58 -466.033381 15.988595 BFGS: 244 16:01:58 -467.077590 16.409272 BFGS: 245 16:01:58 -468.131184 16.768328 BFGS: 246 16:01:58 -469.192279 17.042261 BFGS: 247 16:01:58 -470.260427 17.214741 BFGS: 248 16:01:59 -471.339870 17.256733 BFGS: 249 16:01:59 -472.439036 17.139808 BFGS: 250 16:01:59 -473.579478 16.808950 BFGS: 251 16:01:59 -474.796400 16.818867 BFGS: 252 16:01:59 -476.141683 16.711699 BFGS: 253 16:01:59 -477.584790 16.446801 BFGS: 254 16:01:59 -479.113987 16.007461 BFGS: 255 16:02:00 -480.780126 15.381535 BFGS: 256 16:02:00 -482.485379 15.191004 BFGS: 257 16:02:00 -484.155619 15.856955 BFGS: 258 16:02:00 -485.762816 16.194670 BFGS: 259 16:02:00 -487.304171 16.235922 BFGS: 260 16:02:01 -488.775559 16.006343 BFGS: 261 16:02:01 -490.176568 15.573310 BFGS: 262 16:02:01 -491.507100 14.978585 BFGS: 263 16:02:01 -492.776456 14.255354 BFGS: 264 16:02:01 -493.978238 13.430645 BFGS: 265 16:02:01 -495.110492 12.509976 BFGS: 266 16:02:01 -496.169253 11.489263 BFGS: 267 16:02:01 -497.142209 11.031926 BFGS: 268 16:02:01 -498.019673 10.878043 BFGS: 269 16:02:02 -498.801133 10.835072 BFGS: 270 16:02:02 -499.488773 11.432662 BFGS: 271 16:02:02 -500.094859 12.270174 BFGS: 272 16:02:02 -500.639942 13.174828 BFGS: 273 16:02:02 -501.148547 14.096857 BFGS: 274 16:02:02 -501.644095 15.050669 BFGS: 275 16:02:02 -502.138926 15.987853 BFGS: 276 16:02:02 -502.639960 16.952373 BFGS: 277 16:02:02 -503.146872 17.881933 BFGS: 278 16:02:02 -503.660070 18.834320 BFGS: 279 16:02:02 -504.174315 19.730400 BFGS: 280 16:02:02 -504.691663 20.640402 BFGS: 281 16:02:02 -505.205284 21.466275 BFGS: 282 16:02:02 -505.719906 22.296573 BFGS: 283 16:02:02 -506.232740 23.020574 BFGS: 284 16:02:02 -506.747516 23.731092 BFGS: 285 16:02:02 -507.260567 24.311064 BFGS: 286 16:02:02 -507.777500 24.856936 BFGS: 287 16:02:02 -508.297348 25.232914 BFGS: 288 16:02:02 -508.827260 25.568923 BFGS: 289 16:02:03 -509.345344 25.681134 BFGS: 290 16:02:03 -509.862419 25.768026 BFGS: 291 16:02:03 -510.373704 25.660872 BFGS: 292 16:02:03 -510.881331 25.615066 BFGS: 293 16:02:03 -511.363507 25.448780 BFGS: 294 16:02:03 -511.818511 25.417977 BFGS: 295 16:02:03 -512.227453 25.275215 BFGS: 296 16:02:03 -512.602349 25.226464 BFGS: 297 16:02:03 -512.937602 25.034183 BFGS: 298 16:02:03 -513.247425 24.885387 BFGS: 299 16:02:03 -513.531858 24.604613 BFGS: 300 16:02:03 -513.801190 24.382731 BFGS: 301 16:02:03 -514.055678 24.088374 BFGS: 302 16:02:03 -514.302310 23.895440 BFGS: 303 16:02:03 -514.540093 23.682928 BFGS: 304 16:02:03 -514.770469 23.575503 BFGS: 305 16:02:04 -514.991917 23.436019 BFGS: 306 16:02:04 -515.203178 23.364687 BFGS: 307 16:02:04 -515.405595 23.220489 BFGS: 308 16:02:04 -515.597907 23.111460 BFGS: 309 16:02:04 -515.784209 22.905183 BFGS: 310 16:02:04 -515.962849 22.735275 BFGS: 311 16:02:04 -516.138985 22.457723 BFGS: 312 16:02:04 -516.309791 22.225562 BFGS: 313 16:02:04 -516.480372 21.890808 BFGS: 314 16:02:04 -516.647266 21.600486 BFGS: 315 16:02:04 -516.814866 21.227381 BFGS: 316 16:02:04 -516.980156 20.880355 BFGS: 317 16:02:04 -517.146305 20.477677 BFGS: 318 16:02:04 -517.311105 20.082095 BFGS: 319 16:02:04 -517.476218 19.650292 BFGS: 320 16:02:04 -517.640301 19.216059 BFGS: 321 16:02:04 -517.803992 18.752465 BFGS: 322 16:02:04 -517.966673 18.278963 BFGS: 323 16:02:04 -518.128644 17.784413 BFGS: 324 16:02:04 -518.289191 17.277919 BFGS: 325 16:02:04 -518.447992 16.751516 BFGS: 326 16:02:04 -518.604993 16.207578 BFGS: 327 16:02:04 -518.759690 15.645641 BFGS: 328 16:02:05 -518.911490 15.068485 BFGS: 329 16:02:05 -519.060027 14.573779 BFGS: 330 16:02:05 -519.204115 14.538153 BFGS: 331 16:02:05 -519.343776 14.501863 BFGS: 332 16:02:05 -519.478354 14.452476 BFGS: 333 16:02:05 -519.607418 14.403086 BFGS: 334 16:02:05 -519.731978 14.338485 BFGS: 335 16:02:05 -519.838266 14.305207 BFGS: 336 16:02:05 -519.938988 14.287399 BFGS: 337 16:02:05 -520.052674 14.338438 BFGS: 338 16:02:05 -520.155533 14.385252 BFGS: 339 16:02:05 -520.262008 14.490212 BFGS: 340 16:02:05 -520.379009 14.609378 BFGS: 341 16:02:05 -520.513048 14.773673 BFGS: 342 16:02:05 -520.678131 14.932824 BFGS: 343 16:02:05 -520.874173 15.101797 BFGS: 344 16:02:05 -521.070992 15.186309 BFGS: 345 16:02:06 -521.248302 15.206160 BFGS: 346 16:02:06 -521.405034 15.132544 BFGS: 347 16:02:06 -521.556618 14.997015 BFGS: 348 16:02:06 -521.709903 14.772247 BFGS: 349 16:02:06 -521.870682 14.457833 BFGS: 350 16:02:06 -522.041721 14.007504 BFGS: 351 16:02:06 -522.224779 13.405730 BFGS: 352 16:02:06 -522.401388 12.651724 BFGS: 353 16:02:06 -522.563681 11.857877 BFGS: 354 16:02:06 -522.697081 11.814464 BFGS: 355 16:02:06 -522.821259 12.135594 BFGS: 356 16:02:06 -522.946546 12.335356 BFGS: 357 16:02:06 -523.066348 12.477386 BFGS: 358 16:02:06 -523.186066 12.537367 BFGS: 359 16:02:06 -523.304935 12.567864 BFGS: 360 16:02:06 -523.425643 12.552654 BFGS: 361 16:02:06 -523.546995 12.521561 BFGS: 362 16:02:06 -523.669355 12.461739 BFGS: 363 16:02:06 -523.791700 12.392978 BFGS: 364 16:02:06 -523.913612 12.304093 BFGS: 365 16:02:06 -524.034323 12.208221 BFGS: 366 16:02:07 -524.153261 12.102665 BFGS: 367 16:02:07 -524.269488 11.987630 BFGS: 368 16:02:07 -524.382732 11.866068 BFGS: 369 16:02:07 -524.492526 11.734828 BFGS: 370 16:02:07 -524.598708 11.598794 BFGS: 371 16:02:07 -524.701209 11.452546 BFGS: 372 16:02:07 -524.800193 11.608986 BFGS: 373 16:02:07 -524.895949 11.769593 BFGS: 374 16:02:07 -524.988680 11.921452 BFGS: 375 16:02:07 -525.079003 12.059989 BFGS: 376 16:02:07 -525.167192 12.185319 BFGS: 377 16:02:07 -525.253858 12.291718 BFGS: 378 16:02:07 -525.339415 12.378454 BFGS: 379 16:02:07 -525.424459 12.442210 BFGS: 380 16:02:07 -525.509339 12.481584 BFGS: 381 16:02:07 -525.594463 12.489459 BFGS: 382 16:02:07 -525.680204 12.463594 BFGS: 383 16:02:07 -525.766430 12.414234 BFGS: 384 16:02:07 -525.854065 12.318037 BFGS: 385 16:02:07 -525.942202 12.201119 BFGS: 386 16:02:07 -526.032222 12.026551 BFGS: 387 16:02:08 -526.122436 11.842608 BFGS: 388 16:02:08 -526.214935 11.582932 BFGS: 389 16:02:08 -526.306874 11.330876 BFGS: 390 16:02:08 -526.401663 10.975114 BFGS: 391 16:02:08 -526.494353 10.659995 BFGS: 392 16:02:08 -526.590511 10.213920 BFGS: 393 16:02:08 -526.683333 9.828432 BFGS: 394 16:02:08 -526.779342 9.316439 BFGS: 395 16:02:08 -526.871742 8.858135 BFGS: 396 16:02:08 -526.965964 8.599990 BFGS: 397 16:02:08 -527.056080 8.779636 BFGS: 398 16:02:08 -527.146524 8.947957 BFGS: 399 16:02:08 -527.232165 9.095681 BFGS: 400 16:02:08 -527.316800 9.229132 BFGS: 401 16:02:08 -527.395534 9.326434 BFGS: 402 16:02:08 -527.472689 9.405703 BFGS: 403 16:02:08 -527.543055 9.432626 BFGS: 404 16:02:08 -527.612403 9.435043 BFGS: 405 16:02:08 -527.674798 9.361283 BFGS: 406 16:02:08 -527.737348 9.260877 BFGS: 407 16:02:08 -527.794251 9.077866 BFGS: 408 16:02:09 -527.853185 8.854157 BFGS: 409 16:02:09 -527.910666 8.559258 BFGS: 410 16:02:09 -527.973757 8.218422 BFGS: 411 16:02:09 -528.039779 7.880186 BFGS: 412 16:02:09 -528.112767 7.630412 BFGS: 413 16:02:09 -528.181931 7.599083 BFGS: 414 16:02:09 -528.250015 7.745562 BFGS: 415 16:02:09 -528.314613 7.988629 BFGS: 416 16:02:09 -528.380961 8.274290 BFGS: 417 16:02:09 -528.447907 8.547240 BFGS: 418 16:02:09 -528.522260 8.811295 BFGS: 419 16:02:09 -528.604551 9.036626 BFGS: 420 16:02:09 -528.699820 9.225770 BFGS: 421 16:02:10 -528.807278 9.368468 BFGS: 422 16:02:10 -528.930149 9.463896 BFGS: 423 16:02:10 -529.064700 9.509374 BFGS: 424 16:02:10 -529.213564 9.503515 BFGS: 425 16:02:10 -529.372426 9.446636 BFGS: 426 16:02:10 -529.543955 9.335648 BFGS: 427 16:02:10 -529.721860 9.171358 BFGS: 428 16:02:10 -529.909748 8.948478 BFGS: 429 16:02:10 -530.100192 8.667445 BFGS: 430 16:02:10 -530.298613 8.313246 BFGS: 431 16:02:10 -530.495014 7.889405 BFGS: 432 16:02:10 -530.700301 7.358830 BFGS: 433 16:02:10 -530.890960 6.748861 BFGS: 434 16:02:10 -531.098775 5.919753 BFGS: 435 16:02:10 -531.264719 5.267517 BFGS: 436 16:02:10 -531.441253 5.136402 BFGS: 437 16:02:10 -531.548389 4.735461 BFGS: 438 16:02:10 -531.630893 4.401777 BFGS: 439 16:02:10 -531.711329 3.679214 BFGS: 440 16:02:10 -531.774132 3.213567 BFGS: 441 16:02:10 -531.822155 2.807931 BFGS: 442 16:02:10 -531.858772 2.508737 BFGS: 443 16:02:11 -531.882687 2.208730 BFGS: 444 16:02:11 -531.896354 2.068890 BFGS: 445 16:02:11 -531.910393 1.960718 BFGS: 446 16:02:11 -531.920271 2.247179 BFGS: 447 16:02:11 -531.925225 2.333470 BFGS: 448 16:02:11 -531.930065 2.343121 BFGS: 449 16:02:11 -531.938028 2.307396 BFGS: 450 16:02:11 -531.946230 2.241761 BFGS: 451 16:02:11 -531.954325 2.154946 BFGS: 452 16:02:11 -531.962817 2.058844 BFGS: 453 16:02:11 -531.971585 1.981289 BFGS: 454 16:02:11 -531.980584 1.958865 BFGS: 455 16:02:11 -531.989747 1.923670 BFGS: 456 16:02:11 -531.999010 1.878222 BFGS: 457 16:02:11 -532.008342 1.824545 BFGS: 458 16:02:11 -532.017692 1.763239 BFGS: 459 16:02:11 -532.026977 1.695760 BFGS: 460 16:02:11 -532.036163 1.622055 BFGS: 461 16:02:11 -532.045140 1.543432 BFGS: 462 16:02:11 -532.053780 1.462500 BFGS: 463 16:02:11 -532.061979 1.391704 BFGS: 464 16:02:12 -532.069512 1.347687 BFGS: 465 16:02:12 -532.076146 1.297044 BFGS: 466 16:02:12 -532.081724 1.237403 BFGS: 467 16:02:12 -532.086347 1.180159 BFGS: 468 16:02:12 -532.090255 1.182205 BFGS: 469 16:02:12 -532.094352 1.132662 BFGS: 470 16:02:12 -532.100688 1.118860 BFGS: 471 16:02:12 -532.108133 1.105766 BFGS: 472 16:02:12 -532.116939 1.030796 BFGS: 473 16:02:12 -532.125988 0.872347 BFGS: 474 16:02:12 -532.134377 0.611778 BFGS: 475 16:02:12 -532.139689 0.572586 BFGS: 476 16:02:12 -532.145023 0.535126 BFGS: 477 16:02:12 -532.148533 0.462109 BFGS: 478 16:02:12 -532.151242 0.313145 BFGS: 479 16:02:12 -532.152172 0.197597 BFGS: 480 16:02:12 -532.152653 0.079461 BFGS: 481 16:02:12 -532.152773 0.061491 BFGS: 482 16:02:12 -532.152827 0.029830 BFGS: 483 16:02:12 -532.152848 0.022610 BFGS: 484 16:02:12 -532.152857 0.012336 BFGS: 485 16:02:13 -532.152861 0.008953 BFGS: 486 16:02:13 -532.152862 0.005146 BFGS: 487 16:02:13 -532.152863 0.002554 BFGS: 488 16:02:13 -532.152863 0.001807 BFGS: 489 16:02:13 -532.152863 0.001606 BFGS: 490 16:02:13 -532.152863 0.001167 BFGS: 491 16:02:13 -532.152863 0.000680 BFGS: 492 16:02:13 -532.152863 0.000362 BFGS: 493 16:02:13 -532.152863 0.000167 BFGS: 494 16:02:13 -532.152863 0.000076 BFGS: 495 16:02:13 -532.152863 0.000037 BFGS: 496 16:02:13 -532.152863 0.000022 BFGS: 497 16:02:13 -532.152863 0.000012 BFGS: 498 16:02:13 -532.152863 0.000006 BFGS: 499 16:02:13 -532.152863 0.000003 BFGS: 500 16:02:13 -532.152863 0.000001 BFGS: 501 16:02:13 -532.152863 0.000001 BFGS: 502 16:02:13 -532.152863 0.000000 BFGS: 503 16:02:14 -532.152863 0.000000 BFGS: 504 16:02:14 -532.152863 0.000000 BFGS: 505 16:02:14 -532.152863 0.000000 BFGS: 506 16:02:14 -532.152863 0.000000 BFGS: 507 16:02:14 -532.152863 0.000000 BFGS: 508 16:02:14 -532.152863 0.000000 BFGS: 509 16:02:14 -532.152863 0.000000 BFGS: 510 16:02:14 -532.152863 0.000000 Minimization converged after 510 steps. Maximum force component: 1.563533392428369e-08 eV/Angstrom Maximum stress component: 5.781036651733504e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.17652567 0.57191162 0.59694831] [0.82347433 0.42808838 0.40305169] [0.25619362 0.48401686 0.06216256] [0.74380638 0.51598314 0.93783744] [0.16172622 0.82016958 0.15884535] [0.83827378 0.17983042 0.84115465] [0.05175584 0.89814549 0.71185573] [0.94824416 0.10185451 0.28814427] [0.85195689 0.71597956 0.51866037] [0.14804311 0.28402044 0.48133963] [0.54911964 0.55316605 0.62556245] [0.45088036 0.44683395 0.37443755] [0.54390837 0.86174148 0.71164459] [0.45609163 0.13825852 0.28835541] [0.64043897 0.78862469 0.2030321 ] [0.35956103 0.21137531 0.7969679 ]] cellpar = Cell([[3.9893693559609646, -1.1930903078411772, 0.10758046286028174], [0.4442655626752531, 4.93785829570461, 1.3091762728496834], [0.8381234458107341, -0.05314256306964226, 4.002977593948952]]) forces = [[ 3.45314199e-09 -1.30863058e-09 -4.34346331e-09] [-3.45314199e-09 1.30863058e-09 4.34346331e-09] [ 5.85179871e-10 -6.63760087e-10 -1.15786313e-08] [-5.85179871e-10 6.63760087e-10 1.15786313e-08] [-1.20984512e-09 -8.05611176e-11 2.67577194e-09] [ 1.20984512e-09 8.05611176e-11 -2.67577194e-09] [-4.59785794e-09 9.63123940e-09 -3.85633881e-09] [ 4.59785794e-09 -9.63123940e-09 3.85633881e-09] [-1.54715959e-08 -1.16237803e-09 3.53827481e-09] [ 1.54715959e-08 1.16237803e-09 -3.53827481e-09] [ 3.92091580e-09 -3.85282939e-09 4.23790631e-09] [-3.92091580e-09 3.85282939e-09 -4.23790631e-09] [ 4.08671567e-09 4.38913392e-09 -8.48913364e-09] [-4.08671567e-09 -4.38913392e-09 8.48913364e-09] [ 3.16910816e-09 -3.96494955e-09 -1.56353339e-08] [-3.16910816e-09 3.96494955e-09 1.56353339e-08]] stress = [ 5.59562362e-10 -2.86824018e-10 -5.78103665e-10 -1.92050767e-10 9.92600201e-11 6.65262275e-11] energy per atom = -33.25955394502087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0