element(s): ['S'] AFLOW prototype label: A_oP24_58_eg2h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4809', '1.755022', '2.8911128', '0.21361885', '0.79590504', '0.25766155', '0.20348772', '0.12909427', '0.13689543', '0.99787792', '0.30218923', '0.10661474'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0. 0. 0.21361885] [0.79590504 0.25766155 0. ] [0.20348772 0.12909427 0.13689543] [0.99787792 0.30218923 0.10661474]] spacegroup = 58 cell = [[5.4809, 0, 0], [0, 9.6191, 0], [0, 0, 15.8459]] ========================================= Step Time Energy fmax BFGS: 0 09:47:04 -131.870124 3.365470 BFGS: 1 09:47:05 -132.733792 3.457359 BFGS: 2 09:47:05 -133.473654 2.911362 BFGS: 3 09:47:05 -134.180153 2.530836 BFGS: 4 09:47:05 -134.878466 2.325406 BFGS: 5 09:47:05 -135.589469 2.136401 BFGS: 6 09:47:06 -136.364537 2.474668 BFGS: 7 09:47:06 -137.254902 2.781608 BFGS: 8 09:47:06 -138.350633 3.100871 BFGS: 9 09:47:06 -139.691570 3.258324 BFGS: 10 09:47:06 -141.523866 3.616357 BFGS: 11 09:47:06 -143.136318 5.010946 BFGS: 12 09:47:07 -145.687131 5.278814 BFGS: 13 09:47:07 -148.649621 5.227053 BFGS: 14 09:47:07 -151.814180 5.780878 BFGS: 15 09:47:07 -154.109395 6.992565 BFGS: 16 09:47:07 -158.190011 7.416753 BFGS: 17 09:47:07 -162.918825 8.046813 BFGS: 18 09:47:07 -168.117963 8.808425 BFGS: 19 09:47:07 -173.805901 9.568206 BFGS: 20 09:47:07 -179.917020 10.143674 BFGS: 21 09:47:07 -186.257634 10.268571 BFGS: 22 09:47:07 -192.489549 9.645000 BFGS: 23 09:47:08 -198.278527 8.070674 BFGS: 24 09:47:08 -202.609530 6.569402 BFGS: 25 09:47:08 -206.046505 6.110711 BFGS: 26 09:47:08 -209.265583 6.616308 BFGS: 27 09:47:08 -212.490894 7.983476 BFGS: 28 09:47:08 -215.667866 10.180803 BFGS: 29 09:47:08 -218.065008 13.464476 BFGS: 30 09:47:08 -223.043109 7.767629 BFGS: 31 09:47:08 -226.221573 8.008591 BFGS: 32 09:47:08 -229.186545 9.426625 BFGS: 33 09:47:08 -234.501933 8.864525 BFGS: 34 09:47:08 -239.779443 9.035063 BFGS: 35 09:47:08 -244.869801 9.699427 BFGS: 36 09:47:08 -249.505893 10.405581 BFGS: 37 09:47:09 -253.335259 11.095685 BFGS: 38 09:47:09 -256.013564 11.760291 BFGS: 39 09:47:09 -257.810489 12.310085 BFGS: 40 09:47:09 -259.130719 12.564280 BFGS: 41 09:47:09 -260.228891 12.471952 BFGS: 42 09:47:09 -261.212143 12.043252 BFGS: 43 09:47:09 -262.111747 11.372622 BFGS: 44 09:47:09 -262.942935 10.499540 BFGS: 45 09:47:09 -263.708926 9.536707 BFGS: 46 09:47:09 -264.418084 8.513578 BFGS: 47 09:47:09 -265.030603 7.594713 BFGS: 48 09:47:09 -265.570884 6.767341 BFGS: 49 09:47:10 -266.067979 6.041520 BFGS: 50 09:47:10 -266.535454 5.399645 BFGS: 51 09:47:10 -266.991758 4.828965 BFGS: 52 09:47:10 -267.445230 4.314792 BFGS: 53 09:47:10 -267.901120 3.838426 BFGS: 54 09:47:10 -268.368619 3.386135 BFGS: 55 09:47:10 -268.859709 2.955982 BFGS: 56 09:47:10 -269.388198 2.545035 BFGS: 57 09:47:10 -269.974107 2.779879 BFGS: 58 09:47:10 -270.645361 3.064988 BFGS: 59 09:47:10 -271.444314 3.366163 BFGS: 60 09:47:10 -272.430777 3.680506 BFGS: 61 09:47:11 -273.690920 4.012614 BFGS: 62 09:47:11 -275.325235 4.357315 BFGS: 63 09:47:11 -277.324281 4.690253 BFGS: 64 09:47:11 -279.602913 4.982318 BFGS: 65 09:47:11 -282.077087 5.223703 BFGS: 66 09:47:11 -284.724738 5.465355 BFGS: 67 09:47:11 -287.507156 5.611336 BFGS: 68 09:47:11 -290.358942 5.774250 BFGS: 69 09:47:11 -293.222987 5.887250 BFGS: 70 09:47:11 -295.945233 6.052784 BFGS: 71 09:47:11 -298.442460 6.206205 BFGS: 72 09:47:11 -300.504850 6.424444 BFGS: 73 09:47:12 -301.808240 6.602605 BFGS: 74 09:47:12 -302.713293 6.784899 BFGS: 75 09:47:12 -303.436274 6.945237 BFGS: 76 09:47:12 -304.055477 7.098970 BFGS: 77 09:47:12 -304.619356 7.235956 BFGS: 78 09:47:12 -305.145376 7.368636 BFGS: 79 09:47:12 -305.650831 7.491000 BFGS: 80 09:47:13 -306.141035 7.613352 BFGS: 81 09:47:13 -306.625699 7.730030 BFGS: 82 09:47:13 -307.124665 7.846175 BFGS: 83 09:47:13 -307.626101 7.961473 BFGS: 84 09:47:13 -308.131837 8.073460 BFGS: 85 09:47:13 -308.643277 8.185463 BFGS: 86 09:47:13 -309.162292 8.296691 BFGS: 87 09:47:14 -309.690529 8.414590 BFGS: 88 09:47:14 -310.229867 8.526984 BFGS: 89 09:47:14 -310.780931 8.639526 BFGS: 90 09:47:14 -311.345414 8.754223 BFGS: 91 09:47:14 -311.925040 8.868145 BFGS: 92 09:47:14 -312.520411 8.989258 BFGS: 93 09:47:14 -313.132762 9.116550 BFGS: 94 09:47:15 -313.763314 9.235993 BFGS: 95 09:47:15 -314.411533 9.356728 BFGS: 96 09:47:15 -315.076318 9.481072 BFGS: 97 09:47:15 -315.757981 9.607361 BFGS: 98 09:47:15 -316.453237 9.739120 BFGS: 99 09:47:15 -317.161552 9.873246 BFGS: 100 09:47:16 -317.875664 10.015831 BFGS: 101 09:47:16 -318.593232 10.159878 BFGS: 102 09:47:16 -319.301195 10.317178 BFGS: 103 09:47:16 -319.990613 10.475058 BFGS: 104 09:47:16 -320.642518 10.648009 BFGS: 105 09:47:16 -321.246209 10.821040 BFGS: 106 09:47:16 -321.788143 11.012714 BFGS: 107 09:47:16 -322.270675 11.187243 BFGS: 108 09:47:17 -322.703172 11.377272 BFGS: 109 09:47:17 -323.101768 11.543229 BFGS: 110 09:47:17 -323.482308 11.713824 BFGS: 111 09:47:17 -323.855365 11.871243 BFGS: 112 09:47:17 -324.228002 12.028832 BFGS: 113 09:47:17 -324.602576 12.175632 BFGS: 114 09:47:18 -324.979808 12.326947 BFGS: 115 09:47:18 -325.357267 12.466091 BFGS: 116 09:47:18 -325.735848 12.601197 BFGS: 117 09:47:18 -326.115293 12.731603 BFGS: 118 09:47:19 -326.495541 12.856816 BFGS: 119 09:47:19 -326.876634 12.975984 BFGS: 120 09:47:19 -327.259071 13.100825 BFGS: 121 09:47:19 -327.643272 13.210837 BFGS: 122 09:47:19 -328.028451 13.305181 BFGS: 123 09:47:20 -328.414795 13.394825 BFGS: 124 09:47:20 -328.802499 13.470223 BFGS: 125 09:47:20 -329.191414 13.532413 BFGS: 126 09:47:20 -329.581254 13.581868 BFGS: 127 09:47:20 -329.971995 13.618310 BFGS: 128 09:47:20 -330.364047 13.647129 BFGS: 129 09:47:21 -330.756907 13.659189 BFGS: 130 09:47:21 -331.150974 13.654616 BFGS: 131 09:47:21 -331.546253 13.636565 BFGS: 132 09:47:21 -331.942660 13.614724 BFGS: 133 09:47:21 -332.340834 13.587771 BFGS: 134 09:47:22 -332.740597 13.530106 BFGS: 135 09:47:22 -333.142515 13.458729 BFGS: 136 09:47:22 -333.546632 13.375869 BFGS: 137 09:47:23 -333.953393 13.288446 BFGS: 138 09:47:23 -334.362610 13.182303 BFGS: 139 09:47:23 -334.774926 13.064864 BFGS: 140 09:47:23 -335.191182 12.944534 BFGS: 141 09:47:23 -335.611530 12.809180 BFGS: 142 09:47:24 -336.036904 12.669781 BFGS: 143 09:47:24 -336.466656 12.512346 BFGS: 144 09:47:24 -336.902051 12.346471 BFGS: 145 09:47:24 -337.343038 12.170026 BFGS: 146 09:47:24 -337.790387 11.984785 BFGS: 147 09:47:25 -338.244231 11.788990 BFGS: 148 09:47:25 -338.705224 11.583822 BFGS: 149 09:47:25 -339.173460 11.367740 BFGS: 150 09:47:25 -339.649841 11.150568 BFGS: 151 09:47:25 -340.133207 10.912653 BFGS: 152 09:47:26 -340.624450 10.673725 BFGS: 153 09:47:26 -341.122292 10.780005 BFGS: 154 09:47:26 -341.626528 10.947933 BFGS: 155 09:47:26 -342.137041 11.118069 BFGS: 156 09:47:26 -342.652074 11.284753 BFGS: 157 09:47:26 -343.172850 11.444460 BFGS: 158 09:47:27 -343.697281 11.601050 BFGS: 159 09:47:27 -344.224941 11.754851 BFGS: 160 09:47:27 -344.757242 11.906952 BFGS: 161 09:47:27 -345.290057 12.053692 BFGS: 162 09:47:27 -345.823781 12.199859 BFGS: 163 09:47:27 -346.358505 12.341112 BFGS: 164 09:47:28 -346.894532 12.482623 BFGS: 165 09:47:28 -347.431437 12.615419 BFGS: 166 09:47:28 -347.969485 12.744105 BFGS: 167 09:47:28 -348.507642 12.872738 BFGS: 168 09:47:28 -349.045377 12.999011 BFGS: 169 09:47:28 -349.582235 13.118802 BFGS: 170 09:47:29 -350.118637 13.242927 BFGS: 171 09:47:29 -350.654187 13.359258 BFGS: 172 09:47:29 -351.189226 13.472812 BFGS: 173 09:47:29 -351.723053 13.588158 BFGS: 174 09:47:29 -352.255085 13.701586 BFGS: 175 09:47:30 -352.786443 13.811862 BFGS: 176 09:47:30 -353.315972 13.915150 BFGS: 177 09:47:30 -353.843866 14.016967 BFGS: 178 09:47:30 -354.369966 14.119635 BFGS: 179 09:47:30 -354.894411 14.219350 BFGS: 180 09:47:30 -355.418656 14.316189 BFGS: 181 09:47:31 -355.941434 14.442140 BFGS: 182 09:47:31 -356.464495 14.551831 BFGS: 183 09:47:31 -356.987819 14.665961 BFGS: 184 09:47:31 -357.510465 14.943647 BFGS: 185 09:47:31 -358.032891 15.403334 BFGS: 186 09:47:31 -358.556554 15.888243 BFGS: 187 09:47:32 -359.078982 16.415345 BFGS: 188 09:47:32 -359.601825 16.977459 BFGS: 189 09:47:32 -360.124837 17.574746 BFGS: 190 09:47:33 -360.647441 18.208173 BFGS: 191 09:47:33 -361.169657 18.878152 BFGS: 192 09:47:33 -361.691866 19.583982 BFGS: 193 09:47:33 -362.214146 20.326189 BFGS: 194 09:47:34 -362.736701 21.104871 BFGS: 195 09:47:34 -363.259987 21.924362 BFGS: 196 09:47:34 -363.783170 22.782938 BFGS: 197 09:47:34 -364.306969 23.683242 BFGS: 198 09:47:34 -364.831314 24.628827 BFGS: 199 09:47:34 -365.355943 25.616428 BFGS: 200 09:47:35 -365.881251 26.646100 BFGS: 201 09:47:35 -366.406253 27.717559 BFGS: 202 09:47:35 -366.930781 28.832624 BFGS: 203 09:47:35 -367.453487 29.990394 BFGS: 204 09:47:35 -367.973953 31.197323 BFGS: 205 09:47:35 -368.490158 32.446391 BFGS: 206 09:47:35 -369.002096 33.749374 BFGS: 207 09:47:36 -369.506074 35.097826 BFGS: 208 09:47:36 -370.004011 36.508889 BFGS: 209 09:47:36 -370.490519 37.949776 BFGS: 210 09:47:36 -370.971793 39.469720 BFGS: 211 09:47:36 -371.448276 40.980893 BFGS: 212 09:47:36 -371.937529 42.569954 BFGS: 213 09:47:37 -372.440526 44.113251 BFGS: 214 09:47:37 -372.972171 45.709221 BFGS: 215 09:47:37 -373.546754 47.235451 BFGS: 216 09:47:37 -374.173061 48.739855 BFGS: 217 09:47:37 -374.842469 50.151703 BFGS: 218 09:47:38 -375.612316 51.403150 BFGS: 219 09:47:38 -376.518170 52.384137 BFGS: 220 09:47:38 -377.619332 53.278239 BFGS: 221 09:47:38 -378.597876 54.160253 BFGS: 222 09:47:38 -382.776699 53.199193 BFGS: 223 09:47:39 -387.177009 51.209402 BFGS: 224 09:47:39 -390.762103 49.050597 BFGS: 225 09:47:39 -394.226285 46.806566 BFGS: 226 09:47:39 -397.364191 44.559971 BFGS: 227 09:47:39 -400.365886 42.359850 BFGS: 228 09:47:39 -403.195619 40.224705 BFGS: 229 09:47:40 -405.878417 38.191119 BFGS: 230 09:47:40 -408.472288 36.255264 BFGS: 231 09:47:40 -410.964885 34.430877 BFGS: 232 09:47:40 -413.386424 32.723224 BFGS: 233 09:47:40 -415.751819 31.132157 BFGS: 234 09:47:41 -418.082744 29.652513 BFGS: 235 09:47:41 -420.400917 28.272587 BFGS: 236 09:47:41 -422.722501 26.980913 BFGS: 237 09:47:41 -425.062236 25.764963 BFGS: 238 09:47:41 -427.429839 24.613369 BFGS: 239 09:47:41 -429.847056 23.512710 BFGS: 240 09:47:42 -432.320114 22.453011 BFGS: 241 09:47:42 -434.896454 22.187827 BFGS: 242 09:47:42 -437.592865 22.589020 BFGS: 243 09:47:42 -440.231785 22.934118 BFGS: 244 09:47:42 -442.802067 23.203864 BFGS: 245 09:47:43 -445.306472 23.398992 BFGS: 246 09:47:43 -447.752002 23.530978 BFGS: 247 09:47:43 -450.142209 23.607667 BFGS: 248 09:47:43 -452.482282 23.634952 BFGS: 249 09:47:43 -454.778244 23.618040 BFGS: 250 09:47:43 -457.037534 23.563879 BFGS: 251 09:47:44 -459.267147 23.470222 BFGS: 252 09:47:44 -461.476066 23.361102 BFGS: 253 09:47:44 -463.671450 23.199782 BFGS: 254 09:47:44 -465.863772 23.022396 BFGS: 255 09:47:44 -468.059599 22.808928 BFGS: 256 09:47:44 -470.267214 22.583950 BFGS: 257 09:47:45 -472.492710 22.447615 BFGS: 258 09:47:45 -474.740476 22.219117 BFGS: 259 09:47:45 -477.011161 21.881107 BFGS: 260 09:47:45 -479.297355 21.415060 BFGS: 261 09:47:45 -481.584411 21.237965 BFGS: 262 09:47:46 -483.849763 21.274077 BFGS: 263 09:47:46 -485.971811 21.258291 BFGS: 264 09:47:46 -487.968115 21.188909 BFGS: 265 09:47:46 -489.849162 21.064809 BFGS: 266 09:47:46 -491.623979 20.894860 BFGS: 267 09:47:47 -493.296972 20.672866 BFGS: 268 09:47:47 -494.878416 20.396161 BFGS: 269 09:47:47 -496.380957 20.066501 BFGS: 270 09:47:48 -497.822484 19.686006 BFGS: 271 09:47:48 -499.220210 19.237543 BFGS: 272 09:47:48 -500.598167 18.693176 BFGS: 273 09:47:48 -501.978252 18.047763 BFGS: 274 09:47:49 -503.381710 17.243972 BFGS: 275 09:47:49 -504.674978 16.381696 BFGS: 276 09:47:49 -505.795120 15.537816 BFGS: 277 09:47:50 -506.797689 14.722095 BFGS: 278 09:47:50 -507.716736 13.915414 BFGS: 279 09:47:50 -508.576018 13.130216 BFGS: 280 09:47:50 -509.390606 12.374570 BFGS: 281 09:47:51 -510.170009 11.619097 BFGS: 282 09:47:51 -510.920838 11.202265 BFGS: 283 09:47:52 -511.648639 11.784120 BFGS: 284 09:47:52 -512.357739 12.271158 BFGS: 285 09:47:52 -513.045976 12.705004 BFGS: 286 09:47:53 -513.717722 13.066362 BFGS: 287 09:47:53 -514.375331 13.347123 BFGS: 288 09:47:53 -515.019675 13.562248 BFGS: 289 09:47:54 -515.652547 13.691007 BFGS: 290 09:47:54 -516.274732 13.744587 BFGS: 291 09:47:54 -516.888977 13.701925 BFGS: 292 09:47:54 -517.497278 13.545051 BFGS: 293 09:47:55 -518.101944 13.255700 BFGS: 294 09:47:55 -518.702841 12.764978 BFGS: 295 09:47:55 -519.292758 11.980975 BFGS: 296 09:47:56 -519.851756 10.718405 BFGS: 297 09:47:56 -520.329886 9.047708 BFGS: 298 09:47:56 -520.740831 7.369419 BFGS: 299 09:47:57 -521.081736 6.362567 BFGS: 300 09:47:57 -521.378794 5.737754 BFGS: 301 09:47:57 -521.689530 5.198752 BFGS: 302 09:47:58 -521.989864 5.230460 BFGS: 303 09:47:58 -522.671617 5.534475 BFGS: 304 09:47:58 -523.150448 5.568492 BFGS: 305 09:47:58 -523.743496 5.384895 BFGS: 306 09:47:59 -524.081296 5.696277 BFGS: 307 09:47:59 -524.340911 5.914974 BFGS: 308 09:47:59 -524.557381 6.021759 BFGS: 309 09:48:00 -524.733756 5.963736 BFGS: 310 09:48:00 -524.906581 5.803205 BFGS: 311 09:48:00 -525.036212 5.964272 BFGS: 312 09:48:01 -525.199425 6.881132 BFGS: 313 09:48:01 -525.415683 7.838812 BFGS: 314 09:48:01 -525.868722 8.827512 BFGS: 315 09:48:02 -526.307059 8.458350 BFGS: 316 09:48:02 -526.598629 7.276942 BFGS: 317 09:48:02 -526.853430 5.562754 BFGS: 318 09:48:02 -527.088418 7.119009 BFGS: 319 09:48:03 -527.253369 7.420489 BFGS: 320 09:48:03 -527.396504 7.705287 BFGS: 321 09:48:03 -527.483284 8.311833 BFGS: 322 09:48:04 -527.577867 8.827343 BFGS: 323 09:48:04 -527.630415 8.493106 BFGS: 324 09:48:04 -527.761119 7.814327 BFGS: 325 09:48:05 -527.792708 8.139649 BFGS: 326 09:48:05 -527.860299 8.722420 BFGS: 327 09:48:05 -527.913566 8.865047 BFGS: 328 09:48:06 -528.194112 10.063767 BFGS: 329 09:48:06 -528.559599 11.625724 BFGS: 330 09:48:06 -528.982322 12.953764 BFGS: 331 09:48:07 -529.449366 14.171673 BFGS: 332 09:48:07 -529.933635 15.354605 BFGS: 333 09:48:07 -530.421547 16.528155 BFGS: 334 09:48:08 -530.908837 17.705339 BFGS: 335 09:48:08 -531.397026 18.873215 BFGS: 336 09:48:08 -531.879212 20.019432 BFGS: 337 09:48:09 -532.359724 21.132822 BFGS: 338 09:48:09 -532.835730 22.232488 BFGS: 339 09:48:09 -533.306821 23.284829 BFGS: 340 09:48:10 -533.773369 24.310804 BFGS: 341 09:48:10 -534.236410 25.305502 BFGS: 342 09:48:10 -534.695298 26.270396 BFGS: 343 09:48:11 -535.148258 27.193643 BFGS: 344 09:48:11 -535.598124 28.064976 BFGS: 345 09:48:11 -536.043325 28.908845 BFGS: 346 09:48:11 -536.488811 29.716990 BFGS: 347 09:48:12 -536.930508 30.519243 BFGS: 348 09:48:12 -537.376963 31.243335 BFGS: 349 09:48:12 -537.817224 31.947679 BFGS: 350 09:48:12 -538.262060 32.584542 BFGS: 351 09:48:12 -538.702524 33.201812 BFGS: 352 09:48:13 -539.151397 33.745426 BFGS: 353 09:48:13 -539.587009 34.283363 BFGS: 354 09:48:13 -540.006694 34.836882 BFGS: 355 09:48:14 -540.461913 35.253653 BFGS: 356 09:48:14 -540.942503 35.637073 BFGS: 357 09:48:15 -541.373798 36.027322 BFGS: 358 09:48:15 -541.749574 36.555841 BFGS: 359 09:48:15 -542.225350 36.836269 BFGS: 360 09:48:15 -542.684928 37.128658 BFGS: 361 09:48:16 -543.137301 37.384847 BFGS: 362 09:48:16 -543.584844 37.596102 BFGS: 363 09:48:16 -544.028180 37.768705 BFGS: 364 09:48:17 -544.468281 37.914591 BFGS: 365 09:48:17 -544.904509 38.034446 BFGS: 366 09:48:17 -545.336630 38.121214 BFGS: 367 09:48:18 -545.763684 38.185805 BFGS: 368 09:48:18 -546.188283 38.243710 BFGS: 369 09:48:18 -546.607901 38.220857 BFGS: 370 09:48:18 -547.018930 38.215969 BFGS: 371 09:48:19 -547.425324 38.195107 BFGS: 372 09:48:19 -547.826391 38.146324 BFGS: 373 09:48:19 -548.220557 38.097338 BFGS: 374 09:48:19 -548.605590 38.042644 BFGS: 375 09:48:20 -548.984253 37.953772 BFGS: 376 09:48:20 -549.353399 37.862050 BFGS: 377 09:48:20 -549.712590 38.065660 BFGS: 378 09:48:21 -550.062225 38.583298 BFGS: 379 09:48:21 -550.400995 39.081135 BFGS: 380 09:48:21 -550.730058 39.560926 BFGS: 381 09:48:21 -551.042544 39.989762 BFGS: 382 09:48:22 -551.343752 40.407062 BFGS: 383 09:48:22 -551.613919 40.692852 BFGS: 384 09:48:22 -551.856428 40.899640 BFGS: 385 09:48:22 -552.070267 40.898770 BFGS: 386 09:48:23 -552.264198 40.793618 BFGS: 387 09:48:23 -552.437298 40.443500 BFGS: 388 09:48:23 -552.597096 39.931100 BFGS: 389 09:48:24 -552.744425 39.222686 BFGS: 390 09:48:24 -552.882840 38.365947 BFGS: 391 09:48:24 -553.012405 37.410897 BFGS: 392 09:48:24 -553.134424 36.384171 BFGS: 393 09:48:25 -553.251170 35.316833 BFGS: 394 09:48:25 -553.364133 34.224875 BFGS: 395 09:48:25 -553.474968 33.121008 BFGS: 396 09:48:26 -553.585260 32.012627 BFGS: 397 09:48:26 -553.696621 30.905132 BFGS: 398 09:48:26 -553.810649 29.802714 BFGS: 399 09:48:26 -553.929104 28.909403 BFGS: 400 09:48:27 -554.053388 28.607389 BFGS: 401 09:48:27 -554.187119 28.433756 BFGS: 402 09:48:27 -554.333249 28.438710 BFGS: 403 09:48:27 -554.496439 28.699793 BFGS: 404 09:48:28 -554.672892 29.407403 BFGS: 405 09:48:28 -554.816530 30.015247 BFGS: 406 09:48:28 -555.119737 31.008827 BFGS: 407 09:48:28 -555.545804 31.419323 BFGS: 408 09:48:28 -556.390909 31.184842 BFGS: 409 09:48:28 -557.335665 30.515627 BFGS: 410 09:48:28 -558.353642 29.752195 BFGS: 411 09:48:28 -559.439175 28.961511 BFGS: 412 09:48:29 -560.652725 28.133675 BFGS: 413 09:48:29 -561.961005 27.471779 BFGS: 414 09:48:29 -563.396612 26.877843 BFGS: 415 09:48:29 -564.961287 26.228516 BFGS: 416 09:48:29 -566.637638 25.541364 BFGS: 417 09:48:29 -568.406300 24.824592 BFGS: 418 09:48:30 -570.281925 24.095872 BFGS: 419 09:48:30 -572.210489 23.354088 BFGS: 420 09:48:30 -574.215061 22.611121 BFGS: 421 09:48:30 -576.227801 21.872843 BFGS: 422 09:48:30 -578.269227 21.134339 BFGS: 423 09:48:30 -580.300289 20.406057 BFGS: 424 09:48:31 -582.307599 20.525321 BFGS: 425 09:48:31 -584.297143 20.812433 BFGS: 426 09:48:31 -586.204542 21.000745 BFGS: 427 09:48:31 -588.095940 21.088676 BFGS: 428 09:48:31 -589.886032 21.077222 BFGS: 429 09:48:32 -591.615785 20.956220 BFGS: 430 09:48:32 -593.269171 20.735433 BFGS: 431 09:48:32 -594.853129 20.426277 BFGS: 432 09:48:32 -596.351197 20.032143 BFGS: 433 09:48:33 -597.758647 19.565896 BFGS: 434 09:48:33 -599.088106 19.050865 BFGS: 435 09:48:33 -600.315125 18.521024 BFGS: 436 09:48:33 -601.479900 17.987950 BFGS: 437 09:48:34 -602.528568 17.492524 BFGS: 438 09:48:34 -603.574301 17.001079 BFGS: 439 09:48:34 -604.508228 16.608896 BFGS: 440 09:48:34 -605.549792 16.161522 BFGS: 441 09:48:34 -606.403518 15.878145 BFGS: 442 09:48:35 -607.476740 15.752988 BFGS: 443 09:48:35 -608.360593 16.218480 BFGS: 444 09:48:35 -609.434084 16.901598 BFGS: 445 09:48:35 -610.460755 17.486324 BFGS: 446 09:48:36 -611.646085 18.223159 BFGS: 447 09:48:36 -612.863395 18.944409 BFGS: 448 09:48:36 -614.337773 19.927181 BFGS: 449 09:48:37 -616.019389 21.138308 BFGS: 450 09:48:37 -618.089371 23.292713 BFGS: 451 09:48:37 -619.516193 25.157293 BFGS: 452 09:48:37 -620.386931 26.087851 BFGS: 453 09:48:38 -621.479762 26.266140 BFGS: 454 09:48:38 -621.998467 26.321516 BFGS: 455 09:48:38 -622.930980 25.676351 BFGS: 456 09:48:38 -623.699888 25.622581 BFGS: 457 09:48:38 -624.495050 26.158389 BFGS: 458 09:48:39 -625.110783 27.439711 BFGS: 459 09:48:39 -625.470827 29.137258 BFGS: 460 09:48:39 -625.686991 30.152509 BFGS: 461 09:48:39 -625.831193 30.745343 BFGS: 462 09:48:40 -625.875081 30.611418 BFGS: 463 09:48:40 -625.905866 30.294818 BFGS: 464 09:48:40 -625.919621 30.087915 BFGS: 465 09:48:40 -625.964220 29.492895 BFGS: 466 09:48:40 -626.031445 28.825545 BFGS: 467 09:48:41 -626.212534 27.610173 BFGS: 468 09:48:41 -626.631992 25.887561 BFGS: 469 09:48:41 -627.739299 23.108579 BFGS: 470 09:48:41 -629.336096 20.885549 BFGS: 471 09:48:42 -630.637002 19.804092 BFGS: 472 09:48:42 -631.872263 19.110300 BFGS: 473 09:48:42 -633.093014 18.598349 BFGS: 474 09:48:42 -634.310376 18.646369 BFGS: 475 09:48:43 -635.521746 18.741022 BFGS: 476 09:48:43 -636.744958 18.798073 BFGS: 477 09:48:43 -637.952445 18.848074 BFGS: 478 09:48:43 -639.194191 18.850542 BFGS: 479 09:48:44 -640.438869 18.842478 BFGS: 480 09:48:44 -641.693422 18.809231 BFGS: 481 09:48:44 -642.941545 18.753308 BFGS: 482 09:48:44 -644.200631 18.685570 BFGS: 483 09:48:45 -645.476059 18.593436 BFGS: 484 09:48:45 -646.768818 18.472590 BFGS: 485 09:48:45 -648.074197 18.329496 BFGS: 486 09:48:45 -649.391208 18.162448 BFGS: 487 09:48:45 -650.719411 17.970247 BFGS: 488 09:48:46 -652.058343 17.751579 BFGS: 489 09:48:46 -653.397406 17.513626 BFGS: 490 09:48:46 -654.758342 17.237500 BFGS: 491 09:48:46 -656.117562 16.939050 BFGS: 492 09:48:47 -657.500409 16.591884 BFGS: 493 09:48:47 -658.878595 16.220470 BFGS: 494 09:48:47 -660.280997 15.796085 BFGS: 495 09:48:48 -661.681040 15.358663 BFGS: 496 09:48:48 -663.097773 14.899662 BFGS: 497 09:48:48 -664.510917 14.389224 BFGS: 498 09:48:48 -665.933889 13.824189 BFGS: 499 09:48:48 -667.350405 13.200445 BFGS: 500 09:48:48 -668.767418 12.506261 BFGS: 501 09:48:49 -670.163290 11.738163 BFGS: 502 09:48:49 -671.529863 10.861605 BFGS: 503 09:48:49 -672.874325 9.880207 BFGS: 504 09:48:49 -674.141464 8.762542 BFGS: 505 09:48:50 -675.332729 7.498831 BFGS: 506 09:48:50 -676.346000 6.415980 BFGS: 507 09:48:50 -677.082117 5.866843 BFGS: 508 09:48:50 -677.471687 5.950803 BFGS: 509 09:48:51 -677.564654 6.106342 BFGS: 510 09:48:51 -677.578555 6.178508 BFGS: 511 09:48:51 -677.601221 5.966423 BFGS: 512 09:48:51 -677.624794 5.659308 BFGS: 513 09:48:52 -677.629750 5.641541 BFGS: 514 09:48:52 -677.632753 5.691080 BFGS: 515 09:48:52 -677.633652 5.718295 BFGS: 516 09:48:52 -677.634290 5.756242 BFGS: 517 09:48:53 -677.634357 5.752270 BFGS: 518 09:48:53 -677.634457 5.741207 BFGS: 519 09:48:53 -677.634549 5.732548 BFGS: 520 09:48:53 -677.634912 5.711966 BFGS: 521 09:48:54 -677.635736 5.682465 BFGS: 522 09:48:54 -677.638016 5.634582 BFGS: 523 09:48:54 -677.643856 5.561335 BFGS: 524 09:48:54 -677.659256 5.453698 BFGS: 525 09:48:54 -677.699372 5.307952 BFGS: 526 09:48:55 -677.804283 5.156391 BFGS: 527 09:48:55 -678.079775 5.131706 BFGS: 528 09:48:55 -678.661862 5.364858 BFGS: 529 09:48:55 -679.206326 5.527369 BFGS: 530 09:48:56 -679.764186 5.601284 BFGS: 531 09:48:56 -680.340285 5.564839 BFGS: 532 09:48:56 -680.918328 5.407605 BFGS: 533 09:48:56 -681.501412 5.028130 BFGS: 534 09:48:57 -682.073258 4.444255 BFGS: 535 09:48:57 -682.673424 3.813907 BFGS: 536 09:48:57 -683.366925 2.795897 BFGS: 537 09:48:57 -683.715004 1.826564 BFGS: 538 09:48:57 -683.859777 1.447972 BFGS: 539 09:48:57 -683.870341 1.252254 BFGS: 540 09:48:58 -683.871756 1.218040 BFGS: 541 09:48:58 -683.871937 1.209231 BFGS: 542 09:48:58 -683.872052 1.204945 BFGS: 543 09:48:58 -683.872093 1.204269 BFGS: 544 09:48:59 -683.872125 1.203230 BFGS: 545 09:48:59 -683.872138 1.202808 BFGS: 546 09:48:59 -683.872246 1.199726 BFGS: 547 09:48:59 -683.872457 1.194252 BFGS: 548 09:49:00 -683.873075 1.179388 BFGS: 549 09:49:00 -683.874587 1.144920 BFGS: 550 09:49:00 -683.878371 1.061156 BFGS: 551 09:49:00 -683.886791 0.875941 BFGS: 552 09:49:01 -683.901954 0.611812 BFGS: 553 09:49:01 -683.919450 0.453422 BFGS: 554 09:49:01 -683.929215 0.178363 BFGS: 555 09:49:01 -683.931121 0.042601 BFGS: 556 09:49:01 -683.931232 0.006990 BFGS: 557 09:49:02 -683.931234 0.000401 BFGS: 558 09:49:02 -683.931234 0.000019 BFGS: 559 09:49:02 -683.931234 0.000002 BFGS: 560 09:49:02 -683.931234 0.000000 BFGS: 561 09:49:03 -683.931234 0.000000 BFGS: 562 09:49:03 -683.931234 0.000000 BFGS: 563 09:49:03 -683.931234 0.000000 BFGS: 564 09:49:03 -683.931234 0.000000 Minimization converged after 564 steps. Maximum force component: 4.067669154902021e-09 eV/Angstrom Maximum stress component: 2.9255442729121084e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[9.09038934e-32 3.17703209e-33 3.63518505e-01] [5.00000000e-01 5.00000000e-01 1.36481495e-01] [0.00000000e+00 1.23225321e-31 6.36481495e-01] [5.00000000e-01 5.00000000e-01 8.63518505e-01] [8.83205687e-02 3.49533907e-01 1.90554974e-35] [9.11679431e-01 6.50466093e-01 0.00000000e+00] [4.11679431e-01 8.49533907e-01 5.00000000e-01] [5.88320569e-01 1.50466093e-01 5.00000000e-01] [2.48223915e-01 7.77649886e-02 1.29068816e-01] [7.51776085e-01 9.22235011e-01 1.29068816e-01] [2.51776085e-01 5.77764989e-01 3.70931184e-01] [7.48223915e-01 4.22235011e-01 3.70931184e-01] [7.51776085e-01 9.22235011e-01 8.70931184e-01] [2.48223915e-01 7.77649886e-02 8.70931184e-01] [7.48223915e-01 4.22235011e-01 6.29068816e-01] [2.51776085e-01 5.77764989e-01 6.29068816e-01] [7.39284275e-01 2.18030946e-01 1.78752228e-01] [2.60715725e-01 7.81969054e-01 1.78752228e-01] [7.60715725e-01 7.18030946e-01 3.21247772e-01] [2.39284275e-01 2.81969054e-01 3.21247772e-01] [2.60715725e-01 7.81969054e-01 8.21247772e-01] [7.39284275e-01 2.18030946e-01 8.21247772e-01] [2.39284275e-01 2.81969054e-01 6.78752228e-01] [7.60715725e-01 7.18030946e-01 6.78752228e-01]] cellpar = Cell([[3.4790436180468025, -2.400885595741146e-34, 0.0], [-9.829230570705957e-35, 6.651852104018175, 0.0], [0.0, 0.0, 7.474705566752189]]) forces = [[ 0.00000000e+00 0.00000000e+00 3.48898387e-09] [ 0.00000000e+00 0.00000000e+00 -3.48898387e-09] [ 0.00000000e+00 0.00000000e+00 -3.48898387e-09] [ 0.00000000e+00 0.00000000e+00 3.48898387e-09] [ 4.06766915e-09 1.07789772e-09 0.00000000e+00] [-4.06766915e-09 -1.07789772e-09 0.00000000e+00] [-4.06766915e-09 1.07789772e-09 0.00000000e+00] [ 4.06766915e-09 -1.07789772e-09 0.00000000e+00] [-2.32540386e-09 1.64283098e-09 -3.57909031e-09] [ 2.32540386e-09 -1.64283098e-09 -3.57909031e-09] [ 2.32540386e-09 1.64283098e-09 3.57909031e-09] [-2.32540386e-09 -1.64283098e-09 3.57909031e-09] [ 2.32540386e-09 -1.64283098e-09 3.57909031e-09] [-2.32540386e-09 1.64283098e-09 3.57909031e-09] [-2.32540386e-09 -1.64283098e-09 -3.57909031e-09] [ 2.32540386e-09 1.64283098e-09 -3.57909031e-09] [ 3.12397486e-11 1.71415301e-09 1.59325929e-09] [-3.12397486e-11 -1.71415301e-09 1.59325929e-09] [-3.12397486e-11 1.71415301e-09 -1.59325929e-09] [ 3.12397486e-11 -1.71415301e-09 -1.59325929e-09] [-3.12397486e-11 -1.71415301e-09 -1.59325929e-09] [ 3.12397486e-11 1.71415301e-09 -1.59325929e-09] [ 3.12397486e-11 -1.71415301e-09 1.59325929e-09] [-3.12397486e-11 1.71415301e-09 1.59325929e-09]] stress = [-1.31459683e-10 -2.92554427e-10 1.42883417e-10 0.00000000e+00 0.00000000e+00 1.38608075e-44] energy per atom = -28.497134752937853 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0