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 17:10:37 -131.870124 3.365470 BFGS: 1 17:10:37 -132.733792 3.457359 BFGS: 2 17:10:38 -133.473654 2.911362 BFGS: 3 17:10:38 -134.180153 2.530836 BFGS: 4 17:10:38 -134.878466 2.325406 BFGS: 5 17:10:38 -135.589469 2.136401 BFGS: 6 17:10:38 -136.364537 2.474668 BFGS: 7 17:10:38 -137.254902 2.781608 BFGS: 8 17:10:38 -138.350633 3.100871 BFGS: 9 17:10:38 -139.691570 3.258324 BFGS: 10 17:10:38 -141.523866 3.616357 BFGS: 11 17:10:38 -143.136318 5.010946 BFGS: 12 17:10:39 -145.687131 5.278814 BFGS: 13 17:10:39 -148.649621 5.227053 BFGS: 14 17:10:39 -151.814180 5.780878 BFGS: 15 17:10:39 -154.109395 6.992565 BFGS: 16 17:10:39 -158.190011 7.416753 BFGS: 17 17:10:39 -162.918825 8.046813 BFGS: 18 17:10:39 -168.117963 8.808425 BFGS: 19 17:10:39 -173.805901 9.568206 BFGS: 20 17:10:39 -179.917020 10.143674 BFGS: 21 17:10:40 -186.257634 10.268571 BFGS: 22 17:10:40 -192.489549 9.645000 BFGS: 23 17:10:40 -198.278527 8.070674 BFGS: 24 17:10:40 -202.609530 6.569402 BFGS: 25 17:10:40 -206.046505 6.110711 BFGS: 26 17:10:40 -209.265583 6.616308 BFGS: 27 17:10:40 -212.490894 7.983476 BFGS: 28 17:10:40 -215.667866 10.180803 BFGS: 29 17:10:40 -218.065008 13.464476 BFGS: 30 17:10:40 -223.043109 7.767629 BFGS: 31 17:10:40 -226.221573 8.008591 BFGS: 32 17:10:40 -229.186545 9.426625 BFGS: 33 17:10:40 -234.501933 8.864525 BFGS: 34 17:10:40 -239.779443 9.035063 BFGS: 35 17:10:40 -244.869801 9.699427 BFGS: 36 17:10:41 -249.505893 10.405581 BFGS: 37 17:10:41 -253.335259 11.095685 BFGS: 38 17:10:41 -256.013564 11.760291 BFGS: 39 17:10:41 -257.810489 12.310085 BFGS: 40 17:10:41 -259.130719 12.564280 BFGS: 41 17:10:41 -260.228891 12.471952 BFGS: 42 17:10:41 -261.212143 12.043252 BFGS: 43 17:10:42 -262.111747 11.372622 BFGS: 44 17:10:42 -262.942935 10.499540 BFGS: 45 17:10:42 -263.708926 9.536707 BFGS: 46 17:10:42 -264.418084 8.513578 BFGS: 47 17:10:42 -265.030603 7.594713 BFGS: 48 17:10:42 -265.570884 6.767341 BFGS: 49 17:10:43 -266.067979 6.041520 BFGS: 50 17:10:43 -266.535454 5.399645 BFGS: 51 17:10:43 -266.991758 4.828965 BFGS: 52 17:10:43 -267.445230 4.314792 BFGS: 53 17:10:43 -267.901120 3.838426 BFGS: 54 17:10:43 -268.368619 3.386135 BFGS: 55 17:10:43 -268.859709 2.955982 BFGS: 56 17:10:43 -269.388198 2.545035 BFGS: 57 17:10:43 -269.974107 2.779879 BFGS: 58 17:10:43 -270.645361 3.064988 BFGS: 59 17:10:43 -271.444314 3.366163 BFGS: 60 17:10:43 -272.430777 3.680506 BFGS: 61 17:10:43 -273.690920 4.012614 BFGS: 62 17:10:43 -275.325236 4.357315 BFGS: 63 17:10:43 -277.324281 4.690253 BFGS: 64 17:10:43 -279.602913 4.982318 BFGS: 65 17:10:44 -282.077087 5.223703 BFGS: 66 17:10:44 -284.724739 5.465355 BFGS: 67 17:10:44 -287.507156 5.611336 BFGS: 68 17:10:44 -290.358942 5.774250 BFGS: 69 17:10:44 -293.222987 5.887250 BFGS: 70 17:10:45 -295.945233 6.052784 BFGS: 71 17:10:45 -298.442460 6.206205 BFGS: 72 17:10:45 -300.504850 6.424444 BFGS: 73 17:10:45 -301.808241 6.602605 BFGS: 74 17:10:45 -302.713294 6.784899 BFGS: 75 17:10:46 -303.436274 6.945237 BFGS: 76 17:10:46 -304.055478 7.098969 BFGS: 77 17:10:46 -304.619357 7.235955 BFGS: 78 17:10:47 -305.145377 7.368636 BFGS: 79 17:10:47 -305.650831 7.491000 BFGS: 80 17:10:47 -306.141036 7.613352 BFGS: 81 17:10:47 -306.625699 7.730030 BFGS: 82 17:10:47 -307.124666 7.846175 BFGS: 83 17:10:47 -307.626102 7.961473 BFGS: 84 17:10:47 -308.131838 8.073459 BFGS: 85 17:10:47 -308.643278 8.185462 BFGS: 86 17:10:47 -309.162293 8.296691 BFGS: 87 17:10:47 -309.690531 8.414590 BFGS: 88 17:10:47 -310.229869 8.526984 BFGS: 89 17:10:47 -310.780934 8.639526 BFGS: 90 17:10:47 -311.345418 8.754222 BFGS: 91 17:10:47 -311.925045 8.868144 BFGS: 92 17:10:47 -312.520416 8.989257 BFGS: 93 17:10:47 -313.132768 9.116550 BFGS: 94 17:10:47 -313.763322 9.235992 BFGS: 95 17:10:47 -314.411542 9.356727 BFGS: 96 17:10:47 -315.076330 9.481071 BFGS: 97 17:10:47 -315.757994 9.607360 BFGS: 98 17:10:47 -316.453251 9.739119 BFGS: 99 17:10:47 -317.161568 9.873245 BFGS: 100 17:10:47 -317.875680 10.015830 BFGS: 101 17:10:48 -318.593250 10.159877 BFGS: 102 17:10:48 -319.301209 10.317178 BFGS: 103 17:10:48 -319.990621 10.475055 BFGS: 104 17:10:48 -320.642513 10.648003 BFGS: 105 17:10:48 -321.246188 10.821023 BFGS: 106 17:10:48 -321.788099 11.012689 BFGS: 107 17:10:48 -322.270609 11.187198 BFGS: 108 17:10:48 -322.703081 11.377208 BFGS: 109 17:10:48 -323.101654 11.543137 BFGS: 110 17:10:48 -323.482171 11.713702 BFGS: 111 17:10:48 -323.855205 11.871090 BFGS: 112 17:10:48 -324.227819 12.028645 BFGS: 113 17:10:48 -324.602370 12.175413 BFGS: 114 17:10:48 -324.979578 12.326697 BFGS: 115 17:10:48 -325.357013 12.465813 BFGS: 116 17:10:49 -325.735568 12.600896 BFGS: 117 17:10:49 -326.114989 12.731282 BFGS: 118 17:10:49 -326.495212 12.856478 BFGS: 119 17:10:49 -326.876281 12.975636 BFGS: 120 17:10:49 -327.258695 13.100473 BFGS: 121 17:10:50 -327.642870 13.210493 BFGS: 122 17:10:50 -328.028024 13.304856 BFGS: 123 17:10:50 -328.414341 13.394530 BFGS: 124 17:10:50 -328.802017 13.469969 BFGS: 125 17:10:50 -329.190903 13.532209 BFGS: 126 17:10:50 -329.580714 13.581724 BFGS: 127 17:10:50 -329.971423 13.618234 BFGS: 128 17:10:50 -330.363444 13.647126 BFGS: 129 17:10:50 -330.756270 13.659265 BFGS: 130 17:10:50 -331.150300 13.654775 BFGS: 131 17:10:50 -331.545540 13.636808 BFGS: 132 17:10:50 -331.941906 13.615051 BFGS: 133 17:10:51 -332.340031 13.588180 BFGS: 134 17:10:51 -332.739746 13.530595 BFGS: 135 17:10:51 -333.141614 13.459295 BFGS: 136 17:10:51 -333.545678 13.376508 BFGS: 137 17:10:51 -333.952382 13.289152 BFGS: 138 17:10:52 -334.361541 13.183071 BFGS: 139 17:10:52 -334.773794 13.065688 BFGS: 140 17:10:52 -335.189980 12.945408 BFGS: 141 17:10:52 -335.610260 12.810100 BFGS: 142 17:10:52 -336.035565 12.670742 BFGS: 143 17:10:52 -336.465243 12.513344 BFGS: 144 17:10:52 -336.900563 12.347501 BFGS: 145 17:10:53 -337.341473 12.171087 BFGS: 146 17:10:53 -337.788745 11.985874 BFGS: 147 17:10:53 -338.242510 11.790106 BFGS: 148 17:10:53 -338.703425 11.584964 BFGS: 149 17:10:53 -339.171583 11.368906 BFGS: 150 17:10:53 -339.647887 11.151760 BFGS: 151 17:10:53 -340.131177 10.913870 BFGS: 152 17:10:53 -340.622343 10.674967 BFGS: 153 17:10:54 -341.120109 10.780331 BFGS: 154 17:10:54 -341.624272 10.948232 BFGS: 155 17:10:54 -342.134712 11.118339 BFGS: 156 17:10:54 -342.649668 11.284987 BFGS: 157 17:10:54 -343.170367 11.444654 BFGS: 158 17:10:54 -343.694719 11.601201 BFGS: 159 17:10:54 -344.222302 11.754956 BFGS: 160 17:10:54 -344.754521 11.907006 BFGS: 161 17:10:54 -345.287261 12.053697 BFGS: 162 17:10:54 -345.820912 12.199812 BFGS: 163 17:10:55 -346.355569 12.341014 BFGS: 164 17:10:55 -346.891533 12.482464 BFGS: 165 17:10:55 -347.428373 12.615193 BFGS: 166 17:10:55 -347.966359 12.743807 BFGS: 167 17:10:55 -348.504456 12.872363 BFGS: 168 17:10:55 -349.042132 12.998561 BFGS: 169 17:10:55 -349.578931 13.118278 BFGS: 170 17:10:55 -350.115272 13.242328 BFGS: 171 17:10:55 -350.650761 13.358584 BFGS: 172 17:10:55 -351.185740 13.472064 BFGS: 173 17:10:55 -351.719503 13.587338 BFGS: 174 17:10:55 -352.251472 13.700693 BFGS: 175 17:10:55 -352.782766 13.810898 BFGS: 176 17:10:55 -353.312227 13.914117 BFGS: 177 17:10:56 -353.840055 14.015866 BFGS: 178 17:10:56 -354.366091 14.118467 BFGS: 179 17:10:56 -354.890469 14.218117 BFGS: 180 17:10:56 -355.414652 14.314893 BFGS: 181 17:10:57 -355.937367 14.440780 BFGS: 182 17:10:57 -356.460374 14.550408 BFGS: 183 17:10:57 -356.983646 14.664474 BFGS: 184 17:10:57 -357.506235 14.943688 BFGS: 185 17:10:57 -358.028605 15.403509 BFGS: 186 17:10:58 -358.552209 15.888565 BFGS: 187 17:10:58 -359.074574 16.415854 BFGS: 188 17:10:58 -359.597341 16.978181 BFGS: 189 17:10:58 -360.120275 17.575693 BFGS: 190 17:10:58 -360.642791 18.209306 BFGS: 191 17:10:58 -361.164906 18.879462 BFGS: 192 17:10:58 -361.686999 19.585456 BFGS: 193 17:10:58 -362.209150 20.327811 BFGS: 194 17:10:59 -362.731556 21.106614 BFGS: 195 17:10:59 -363.254673 21.926186 BFGS: 196 17:10:59 -363.777704 22.784612 BFGS: 197 17:10:59 -364.301467 23.684126 BFGS: 198 17:10:59 -364.825867 24.627831 BFGS: 199 17:10:59 -365.350736 25.612987 BFGS: 200 17:10:59 -365.876140 26.639377 BFGS: 201 17:11:00 -366.402178 27.708341 BFGS: 202 17:11:00 -366.928031 28.817649 BFGS: 203 17:11:00 -367.454201 29.968757 BFGS: 204 17:11:00 -367.979758 31.162241 BFGS: 205 17:11:00 -368.504403 32.396893 BFGS: 206 17:11:00 -369.028371 33.672305 BFGS: 207 17:11:00 -369.551028 34.992871 BFGS: 208 17:11:01 -370.073238 36.353764 BFGS: 209 17:11:01 -370.593578 37.754815 BFGS: 210 17:11:01 -371.113278 39.200071 BFGS: 211 17:11:01 -371.629982 40.678972 BFGS: 212 17:11:01 -372.145703 42.207781 BFGS: 213 17:11:01 -372.659235 43.762448 BFGS: 214 17:11:01 -373.171728 45.372427 BFGS: 215 17:11:01 -373.680707 47.009401 BFGS: 216 17:11:02 -374.188303 48.701373 BFGS: 217 17:11:02 -374.692417 50.413753 BFGS: 218 17:11:02 -375.196847 52.182429 BFGS: 219 17:11:02 -375.695639 53.976108 BFGS: 220 17:11:02 -376.192670 55.811022 BFGS: 221 17:11:02 -376.685985 57.678030 BFGS: 222 17:11:02 -377.175922 59.581848 BFGS: 223 17:11:03 -377.663070 61.515578 BFGS: 224 17:11:03 -378.146163 63.482469 BFGS: 225 17:11:03 -378.625393 65.477261 BFGS: 226 17:11:04 -379.102847 67.493172 BFGS: 227 17:11:04 -379.574704 69.544826 BFGS: 228 17:11:04 -380.043615 71.620022 BFGS: 229 17:11:04 -380.508252 73.715776 BFGS: 230 17:11:04 -380.969605 75.831844 BFGS: 231 17:11:05 -381.426940 77.960821 BFGS: 232 17:11:05 -381.882506 80.097174 BFGS: 233 17:11:05 -382.336319 82.244862 BFGS: 234 17:11:05 -382.790512 84.400216 BFGS: 235 17:11:06 -383.245073 86.555858 BFGS: 236 17:11:06 -383.702951 88.706833 BFGS: 237 17:11:06 -384.165692 90.850380 BFGS: 238 17:11:06 -384.636262 92.975009 BFGS: 239 17:11:07 -385.114584 95.086761 BFGS: 240 17:11:07 -385.604418 97.173572 BFGS: 241 17:11:07 -386.107914 99.236964 BFGS: 242 17:11:07 -386.627773 101.253657 BFGS: 243 17:11:07 -387.164109 103.241605 BFGS: 244 17:11:07 -387.723045 105.163392 BFGS: 245 17:11:07 -388.300435 107.051247 BFGS: 246 17:11:07 -388.900723 108.853028 BFGS: 247 17:11:07 -389.522464 110.610224 BFGS: 248 17:11:07 -390.167204 112.262615 BFGS: 249 17:11:07 -390.834770 113.861588 BFGS: 250 17:11:07 -391.523234 115.335286 BFGS: 251 17:11:07 -392.229897 116.750033 BFGS: 252 17:11:08 -392.961155 118.001329 BFGS: 253 17:11:08 -393.715959 119.172293 BFGS: 254 17:11:08 -394.494553 120.144556 BFGS: 255 17:11:08 -395.299146 120.993837 BFGS: 256 17:11:08 -396.135983 121.580217 BFGS: 257 17:11:08 -397.005719 121.998650 BFGS: 258 17:11:08 -397.930117 122.048914 BFGS: 259 17:11:08 -398.916539 121.906296 BFGS: 260 17:11:08 -400.001455 121.289201 BFGS: 261 17:11:08 -401.200641 120.505142 BFGS: 262 17:11:08 -402.555760 119.191031 BFGS: 263 17:11:08 -404.048542 117.768311 BFGS: 264 17:11:08 -405.728065 115.753306 BFGS: 265 17:11:09 -407.551477 113.738712 BFGS: 266 17:11:09 -409.576728 111.138064 BFGS: 267 17:11:09 -411.726528 108.636945 BFGS: 268 17:11:09 -414.064858 105.624315 BFGS: 269 17:11:09 -416.498202 102.778456 BFGS: 270 17:11:09 -419.099352 99.536918 BFGS: 271 17:11:10 -421.555905 96.712983 BFGS: 272 17:11:10 -423.680445 94.187062 BFGS: 273 17:11:10 -425.577181 92.046457 BFGS: 274 17:11:10 -427.467389 89.948064 BFGS: 275 17:11:10 -429.597241 87.668545 BFGS: 276 17:11:11 -432.116754 85.115207 BFGS: 277 17:11:11 -434.952190 82.404937 BFGS: 278 17:11:11 -437.793270 79.871808 BFGS: 279 17:11:11 -440.272535 77.741888 BFGS: 280 17:11:11 -442.435612 75.927950 BFGS: 281 17:11:11 -444.539819 74.150778 BFGS: 282 17:11:11 -446.904425 72.151662 BFGS: 283 17:11:11 -449.698385 69.844763 BFGS: 284 17:11:11 -452.604740 67.474050 BFGS: 285 17:11:11 -455.513156 65.171104 BFGS: 286 17:11:11 -458.461848 62.858564 BFGS: 287 17:11:12 -461.468843 60.496226 BFGS: 288 17:11:12 -464.586373 58.057615 BFGS: 289 17:11:12 -467.468171 55.809027 BFGS: 290 17:11:12 -470.139086 53.819662 BFGS: 291 17:11:12 -472.681621 51.963643 BFGS: 292 17:11:12 -475.137963 50.453413 BFGS: 293 17:11:12 -477.626358 48.519314 BFGS: 294 17:11:12 -480.038239 48.388974 BFGS: 295 17:11:13 -482.740316 46.015310 BFGS: 296 17:11:13 -485.731991 45.645423 BFGS: 297 17:11:13 -489.173677 45.376193 BFGS: 298 17:11:13 -493.068553 44.985504 BFGS: 299 17:11:13 -497.464183 44.458817 BFGS: 300 17:11:13 -502.415747 43.830099 BFGS: 301 17:11:14 -508.016678 43.112667 BFGS: 302 17:11:14 -514.373443 42.318006 BFGS: 303 17:11:14 -521.764259 41.469987 BFGS: 304 17:11:14 -529.243295 40.701898 BFGS: 305 17:11:14 -536.465615 40.033775 BFGS: 306 17:11:14 -543.526727 39.442486 BFGS: 307 17:11:15 -550.504668 38.910109 BFGS: 308 17:11:15 -557.455328 38.415978 BFGS: 309 17:11:15 -564.327674 37.949302 BFGS: 310 17:11:15 -571.020133 37.490354 BFGS: 311 17:11:15 -577.567709 37.012937 BFGS: 312 17:11:16 -583.992154 36.482827 BFGS: 313 17:11:16 -590.300706 35.865232 BFGS: 314 17:11:16 -596.495175 35.114704 BFGS: 315 17:11:16 -602.571074 34.183979 BFGS: 316 17:11:17 -608.523470 34.030781 BFGS: 317 17:11:17 -614.336365 35.797762 BFGS: 318 17:11:17 -620.002920 37.341438 BFGS: 319 17:11:17 -625.095119 38.537244 BFGS: 320 17:11:17 -629.463151 39.341194 BFGS: 321 17:11:17 -633.301794 39.778466 BFGS: 322 17:11:18 -636.783049 39.797430 BFGS: 323 17:11:18 -640.030123 39.406834 BFGS: 324 17:11:18 -643.115474 38.614220 BFGS: 325 17:11:18 -646.076290 37.423343 BFGS: 326 17:11:18 -648.924860 35.835657 BFGS: 327 17:11:18 -651.653013 33.854836 BFGS: 328 17:11:18 -654.232473 31.500246 BFGS: 329 17:11:18 -656.636033 28.826785 BFGS: 330 17:11:18 -658.835987 25.911655 BFGS: 331 17:11:18 -660.818962 27.686917 BFGS: 332 17:11:18 -662.605036 31.125445 BFGS: 333 17:11:19 -664.257153 34.252529 BFGS: 334 17:11:19 -665.851596 36.944964 BFGS: 335 17:11:19 -667.436088 39.188698 BFGS: 336 17:11:19 -669.037556 40.962611 BFGS: 337 17:11:19 -670.676318 42.315200 BFGS: 338 17:11:20 -672.343142 43.312131 BFGS: 339 17:11:20 -674.074218 43.939627 BFGS: 340 17:11:20 -675.867660 44.229783 BFGS: 341 17:11:20 -677.554706 44.110954 BFGS: 342 17:11:21 -679.144289 43.650303 BFGS: 343 17:11:21 -680.646840 42.915433 BFGS: 344 17:11:21 -682.075275 41.942020 BFGS: 345 17:11:21 -683.432924 40.760679 BFGS: 346 17:11:21 -684.724460 39.398026 BFGS: 347 17:11:22 -685.948304 37.905666 BFGS: 348 17:11:22 -687.107371 36.300552 BFGS: 349 17:11:22 -688.199534 34.613353 BFGS: 350 17:11:22 -689.225586 32.871564 BFGS: 351 17:11:23 -690.184778 31.076363 BFGS: 352 17:11:23 -691.077408 29.255784 BFGS: 353 17:11:23 -691.905874 27.399607 BFGS: 354 17:11:24 -692.670684 25.533421 BFGS: 355 17:11:24 -693.374586 23.682804 BFGS: 356 17:11:24 -694.020429 21.817211 BFGS: 357 17:11:25 -694.613255 19.964182 BFGS: 358 17:11:25 -695.159261 18.128623 BFGS: 359 17:11:25 -695.665365 16.316632 BFGS: 360 17:11:26 -696.139807 14.533719 BFGS: 361 17:11:26 -696.592114 12.786446 BFGS: 362 17:11:26 -697.033889 12.441672 BFGS: 363 17:11:26 -697.479317 12.156959 BFGS: 364 17:11:26 -697.950075 11.592340 BFGS: 365 17:11:26 -698.484757 10.594932 BFGS: 366 17:11:26 -699.166129 8.837562 BFGS: 367 17:11:26 -699.852696 8.709317 BFGS: 368 17:11:26 -701.148236 9.167895 BFGS: 369 17:11:26 -702.220378 9.435092 BFGS: 370 17:11:26 -703.349244 11.023374 BFGS: 371 17:11:26 -704.383224 12.392330 BFGS: 372 17:11:26 -705.376816 13.010223 BFGS: 373 17:11:26 -706.379082 13.869841 BFGS: 374 17:11:26 -707.390377 15.216453 BFGS: 375 17:11:26 -708.382245 16.311388 BFGS: 376 17:11:26 -709.331239 17.173191 BFGS: 377 17:11:26 -710.233613 17.804168 BFGS: 378 17:11:26 -711.088580 18.242170 BFGS: 379 17:11:26 -711.900017 18.510265 BFGS: 380 17:11:26 -712.673395 18.589210 BFGS: 381 17:11:26 -713.409251 18.493212 BFGS: 382 17:11:26 -714.123379 18.153831 BFGS: 383 17:11:26 -714.845941 17.526421 BFGS: 384 17:11:26 -715.648492 16.551408 BFGS: 385 17:11:27 -716.648411 15.171663 BFGS: 386 17:11:27 -717.792244 13.793591 BFGS: 387 17:11:27 -719.169396 12.451824 BFGS: 388 17:11:27 -720.828428 11.504290 BFGS: 389 17:11:27 -722.771789 10.095956 BFGS: 390 17:11:27 -724.562314 8.286630 BFGS: 391 17:11:27 -726.119925 8.147806 BFGS: 392 17:11:27 -727.108614 7.831511 BFGS: 393 17:11:27 -727.692093 7.281246 BFGS: 394 17:11:27 -728.055176 6.738844 BFGS: 395 17:11:27 -728.269036 7.226123 BFGS: 396 17:11:27 -728.382327 7.540682 BFGS: 397 17:11:27 -728.455615 7.723679 BFGS: 398 17:11:27 -728.496792 7.664699 BFGS: 399 17:11:27 -728.536941 7.299673 BFGS: 400 17:11:27 -728.554375 6.945175 BFGS: 401 17:11:27 -728.565304 6.877829 BFGS: 402 17:11:27 -728.569391 6.904757 BFGS: 403 17:11:27 -728.571518 6.984948 BFGS: 404 17:11:27 -728.571846 6.944836 BFGS: 405 17:11:27 -728.573079 6.980489 BFGS: 406 17:11:28 -728.576138 7.004567 BFGS: 407 17:11:28 -728.582015 6.971231 BFGS: 408 17:11:28 -728.595683 6.830002 BFGS: 409 17:11:28 -728.626471 6.501868 BFGS: 410 17:11:28 -728.699410 6.150900 BFGS: 411 17:11:28 -728.870376 5.782026 BFGS: 412 17:11:28 -729.253832 5.328812 BFGS: 413 17:11:28 -730.026555 4.618696 BFGS: 414 17:11:28 -731.175712 7.917425 BFGS: 415 17:11:28 -731.982714 9.090530 BFGS: 416 17:11:28 -732.249687 7.852458 BFGS: 417 17:11:28 -732.287722 7.825455 BFGS: 418 17:11:28 -732.291519 7.794300 BFGS: 419 17:11:28 -732.293541 7.740702 BFGS: 420 17:11:28 -732.294212 7.725387 BFGS: 421 17:11:28 -732.295141 7.699394 BFGS: 422 17:11:28 -732.295722 7.691366 BFGS: 423 17:11:28 -732.298472 7.669859 BFGS: 424 17:11:28 -732.303957 7.645288 BFGS: 425 17:11:29 -732.319545 7.601410 BFGS: 426 17:11:29 -732.358617 7.527294 BFGS: 427 17:11:29 -732.461487 7.680221 BFGS: 428 17:11:29 -732.724752 8.319498 BFGS: 429 17:11:29 -733.071265 8.694091 BFGS: 430 17:11:29 -733.474589 8.886155 BFGS: 431 17:11:29 -733.915018 8.923968 BFGS: 432 17:11:29 -734.379197 8.843145 BFGS: 433 17:11:29 -734.854816 8.641666 BFGS: 434 17:11:29 -735.331809 8.323182 BFGS: 435 17:11:29 -735.802803 7.899752 BFGS: 436 17:11:29 -736.257721 7.405477 BFGS: 437 17:11:30 -736.693331 6.776927 BFGS: 438 17:11:30 -737.098330 6.042429 BFGS: 439 17:11:30 -737.462021 5.186591 BFGS: 440 17:11:30 -737.769869 4.194529 BFGS: 441 17:11:30 -738.002335 4.152362 BFGS: 442 17:11:30 -738.128502 4.279889 BFGS: 443 17:11:30 -738.138617 4.289000 BFGS: 444 17:11:30 -738.140416 4.253484 BFGS: 445 17:11:30 -738.141326 4.202768 BFGS: 446 17:11:30 -738.141530 4.179660 BFGS: 447 17:11:31 -738.141633 4.187230 BFGS: 448 17:11:31 -738.141974 4.195559 BFGS: 449 17:11:31 -738.142688 4.205527 BFGS: 450 17:11:31 -738.144665 4.214980 BFGS: 451 17:11:32 -738.149652 4.219082 BFGS: 452 17:11:32 -738.162579 4.201655 BFGS: 453 17:11:32 -738.194891 4.104386 BFGS: 454 17:11:32 -738.270444 3.814697 BFGS: 455 17:11:32 -738.417377 3.125573 BFGS: 456 17:11:33 -738.623557 1.979653 BFGS: 457 17:11:33 -738.773630 1.010271 BFGS: 458 17:11:33 -738.820961 0.309113 BFGS: 459 17:11:33 -738.824733 0.095868 BFGS: 460 17:11:34 -738.824930 0.044013 BFGS: 461 17:11:34 -738.824958 0.002924 BFGS: 462 17:11:34 -738.824958 0.000919 BFGS: 463 17:11:35 -738.824958 0.000305 BFGS: 464 17:11:35 -738.824958 0.000113 BFGS: 465 17:11:35 -738.824958 0.000013 BFGS: 466 17:11:35 -738.824958 0.000002 BFGS: 467 17:11:36 -738.824958 0.000001 BFGS: 468 17:11:36 -738.824958 0.000000 BFGS: 469 17:11:36 -738.824958 0.000000 BFGS: 470 17:11:36 -738.824958 0.000000 BFGS: 471 17:11:36 -738.824958 0.000000 Minimization converged after 471 steps. Maximum force component: 3.01610572812317e-09 eV/Angstrom Maximum stress component: 1.3156133015563125e-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 = [[8.28920248e-31 9.05116274e-31 3.57180257e-01] [5.00000000e-01 5.00000000e-01 1.42819743e-01] [1.92370713e-31 0.00000000e+00 6.42819743e-01] [5.00000000e-01 5.00000000e-01 8.57180257e-01] [7.58045932e-01 3.64347255e-01 0.00000000e+00] [2.41954068e-01 6.35652745e-01 3.47315992e-35] [7.41954068e-01 8.64347255e-01 5.00000000e-01] [2.58045932e-01 1.35652745e-01 5.00000000e-01] [2.50801264e-01 1.39932013e-01 7.97141865e-02] [7.49198736e-01 8.60067987e-01 7.97141865e-02] [2.49198736e-01 6.39932013e-01 4.20285814e-01] [7.50801264e-01 3.60067987e-01 4.20285814e-01] [7.49198736e-01 8.60067987e-01 9.20285814e-01] [2.50801264e-01 1.39932013e-01 9.20285814e-01] [7.50801264e-01 3.60067987e-01 5.79714186e-01] [2.49198736e-01 6.39932013e-01 5.79714186e-01] [7.45126847e-01 1.36618500e-01 2.14348396e-01] [2.54873153e-01 8.63381500e-01 2.14348396e-01] [7.54873153e-01 6.36618500e-01 2.85651604e-01] [2.45126847e-01 3.63381500e-01 2.85651604e-01] [2.54873153e-01 8.63381500e-01 7.85651604e-01] [7.45126847e-01 1.36618500e-01 7.85651604e-01] [2.45126847e-01 3.63381500e-01 7.14348396e-01] [7.54873153e-01 6.36618500e-01 7.14348396e-01]] cellpar = Cell([[2.079000881512867, 2.761110089103422e-35, 0.0], [-2.5077612338093336e-35, 6.202234465572567, 0.0], [0.0, 0.0, 12.62998757871695]]) forces = [[-1.85463262e-66 4.58690653e-31 -5.06845078e-10] [ 4.10010629e-31 5.44532951e-66 5.06845078e-10] [ 0.00000000e+00 0.00000000e+00 5.06845078e-10] [ 0.00000000e+00 0.00000000e+00 -5.06845078e-10] [ 2.09504005e-10 1.20242795e-09 0.00000000e+00] [-2.09504005e-10 -1.20242795e-09 0.00000000e+00] [-2.09504005e-10 1.20242795e-09 0.00000000e+00] [ 2.09504005e-10 -1.20242795e-09 0.00000000e+00] [-1.81384869e-10 -1.02768178e-09 -4.62055257e-10] [ 1.81384869e-10 1.02768178e-09 -4.62055257e-10] [ 1.81384869e-10 -1.02768178e-09 4.62055257e-10] [-1.81384869e-10 1.02768178e-09 4.62055257e-10] [ 1.81384869e-10 1.02768178e-09 4.62055257e-10] [-1.81384869e-10 -1.02768178e-09 4.62055257e-10] [-1.81384869e-10 1.02768178e-09 -4.62055257e-10] [ 1.81384869e-10 -1.02768178e-09 -4.62055257e-10] [-9.87017489e-10 2.41896953e-09 3.01610573e-09] [ 9.87017489e-10 -2.41896953e-09 3.01610573e-09] [ 9.87017489e-10 2.41896953e-09 -3.01610573e-09] [-9.87017489e-10 -2.41896953e-09 -3.01610573e-09] [ 9.87017489e-10 -2.41896953e-09 -3.01610573e-09] [-9.87017489e-10 2.41896953e-09 -3.01610573e-09] [-9.87017489e-10 -2.41896953e-09 3.01610573e-09] [ 9.87017489e-10 2.41896953e-09 3.01610573e-09]] stress = [ 6.48659588e-11 1.31561330e-10 -7.35206924e-11 0.00000000e+00 0.00000000e+00 -4.47199897e-45] energy per atom = -30.78437326329177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0