element(s): ['S'] AFLOW prototype label: A_mP28_14_7e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8037', '0.77601192', '0.96535446', '97.3409', '0.37273041', '0.1912782', '0.55547686', '0.44767069', '0.37878627', '0.66514659', '0.22341489', '0.11024227', '0.63961418', '0.31827724', '0.56674086', '0.6096735', '0.084837467', '0.28772778', '0.58497939', '0.22067413', '0.60142018', '0.75529584', '0.069101214', '0.41862764', '0.73995732'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.62726959 0.1912782 0.07179273] [0.55232931 0.37878627 0.88718272] [0.77658511 0.11024227 0.13697093] [0.68172276 0.56674086 0.07204926] [0.91516253 0.28772778 0.33018314] [0.77932587 0.60142018 0.02403003] [0.93089879 0.41862764 0.19094147]] spacegroup = 14 cell = [[15.9464, 0, 0], [0, 8.3838, 0], [-7.7239828817714, 0, 7.0080291667559]] ========================================= Step Time Energy fmax BFGS: 0 15:33:37 -150.581554 18.129263 BFGS: 1 15:33:37 -158.738640 5.074462 BFGS: 2 15:33:37 -160.530267 2.424580 BFGS: 3 15:33:37 -161.748484 3.099180 BFGS: 4 15:33:37 -163.026385 3.930988 BFGS: 5 15:33:37 -164.139685 5.055258 BFGS: 6 15:33:37 -166.676188 3.544909 BFGS: 7 15:33:37 -168.705174 4.140363 BFGS: 8 15:33:38 -170.365492 5.810277 BFGS: 9 15:33:38 -173.402359 5.875627 BFGS: 10 15:33:38 -177.080976 6.409399 BFGS: 11 15:33:38 -181.030397 6.940286 BFGS: 12 15:33:38 -185.014124 7.829121 BFGS: 13 15:33:38 -187.587129 8.147764 BFGS: 14 15:33:38 -189.739628 8.608447 BFGS: 15 15:33:38 -191.660175 9.053134 BFGS: 16 15:33:38 -193.603416 9.526767 BFGS: 17 15:33:39 -195.667245 10.059816 BFGS: 18 15:33:39 -197.870874 10.647536 BFGS: 19 15:33:39 -200.226509 11.251295 BFGS: 20 15:33:39 -202.836074 11.835363 BFGS: 21 15:33:39 -205.966840 12.307176 BFGS: 22 15:33:39 -209.867828 12.207405 BFGS: 23 15:33:39 -212.793391 11.390833 BFGS: 24 15:33:39 -215.100616 11.623382 BFGS: 25 15:33:39 -217.185537 11.694691 BFGS: 26 15:33:39 -218.851588 11.539115 BFGS: 27 15:33:39 -221.282219 10.232006 BFGS: 28 15:33:39 -223.521426 9.552524 BFGS: 29 15:33:40 -225.722335 10.221892 BFGS: 30 15:33:40 -227.865399 10.866427 BFGS: 31 15:33:40 -230.107269 11.513297 BFGS: 32 15:33:40 -232.419427 12.064703 BFGS: 33 15:33:40 -234.758377 12.357437 BFGS: 34 15:33:40 -237.067189 12.217213 BFGS: 35 15:33:40 -239.297675 11.626906 BFGS: 36 15:33:40 -241.450119 10.878296 BFGS: 37 15:33:40 -243.512963 10.996389 BFGS: 38 15:33:40 -245.522640 11.923302 BFGS: 39 15:33:40 -247.519222 12.729316 BFGS: 40 15:33:40 -249.538632 13.588126 BFGS: 41 15:33:40 -251.567312 14.588664 BFGS: 42 15:33:40 -253.569070 15.975822 BFGS: 43 15:33:40 -255.501677 18.799668 BFGS: 44 15:33:40 -257.340080 21.420887 BFGS: 45 15:33:41 -259.096788 23.742036 BFGS: 46 15:33:41 -260.802550 25.721587 BFGS: 47 15:33:41 -262.480984 27.279969 BFGS: 48 15:33:41 -264.142419 28.219706 BFGS: 49 15:33:41 -265.796690 28.362854 BFGS: 50 15:33:41 -267.469257 27.708456 BFGS: 51 15:33:41 -269.192418 26.530279 BFGS: 52 15:33:41 -270.977264 25.121858 BFGS: 53 15:33:41 -272.823547 23.603201 BFGS: 54 15:33:41 -274.720413 22.027236 BFGS: 55 15:33:41 -276.658907 20.389342 BFGS: 56 15:33:42 -278.624238 19.629854 BFGS: 57 15:33:42 -280.602687 18.865594 BFGS: 58 15:33:42 -282.581384 18.020347 BFGS: 59 15:33:42 -284.552250 17.060896 BFGS: 60 15:33:42 -286.499320 16.078593 BFGS: 61 15:33:42 -288.418056 15.044055 BFGS: 62 15:33:42 -290.296609 14.057270 BFGS: 63 15:33:43 -292.135236 13.087186 BFGS: 64 15:33:43 -293.924360 12.601731 BFGS: 65 15:33:43 -295.674857 12.485616 BFGS: 66 15:33:43 -297.369620 12.409208 BFGS: 67 15:33:43 -299.029443 12.338719 BFGS: 68 15:33:43 -300.617347 12.304843 BFGS: 69 15:33:43 -302.177386 12.252208 BFGS: 70 15:33:43 -303.643935 12.244389 BFGS: 71 15:33:43 -305.113029 12.183352 BFGS: 72 15:33:43 -306.485696 12.175447 BFGS: 73 15:33:44 -307.880960 12.108696 BFGS: 74 15:33:44 -309.218558 12.069713 BFGS: 75 15:33:44 -310.566574 11.997990 BFGS: 76 15:33:44 -311.893951 11.926251 BFGS: 77 15:33:44 -313.224729 11.832908 BFGS: 78 15:33:44 -314.548164 11.729441 BFGS: 79 15:33:44 -315.871438 11.606922 BFGS: 80 15:33:44 -317.191085 11.466877 BFGS: 81 15:33:44 -318.508845 11.305498 BFGS: 82 15:33:44 -319.820716 11.122950 BFGS: 83 15:33:44 -321.127256 10.916447 BFGS: 84 15:33:44 -322.424374 10.686052 BFGS: 85 15:33:45 -323.709701 10.430752 BFGS: 86 15:33:45 -324.979734 10.151198 BFGS: 87 15:33:45 -326.232094 9.847991 BFGS: 88 15:33:45 -327.463535 9.523923 BFGS: 89 15:33:45 -328.673476 9.267407 BFGS: 90 15:33:45 -329.861631 9.105441 BFGS: 91 15:33:45 -331.026469 8.947895 BFGS: 92 15:33:45 -332.171006 8.794626 BFGS: 93 15:33:45 -333.296800 8.649163 BFGS: 94 15:33:45 -334.405259 8.657614 BFGS: 95 15:33:45 -335.498086 8.667040 BFGS: 96 15:33:46 -336.577883 8.672894 BFGS: 97 15:33:46 -337.646282 8.675995 BFGS: 98 15:33:46 -338.705821 8.674072 BFGS: 99 15:33:46 -339.757299 8.665345 BFGS: 100 15:33:46 -340.802982 8.654445 BFGS: 101 15:33:46 -341.844037 8.674056 BFGS: 102 15:33:46 -342.882154 8.815432 BFGS: 103 15:33:46 -343.918362 8.956835 BFGS: 104 15:33:46 -344.952941 9.098463 BFGS: 105 15:33:46 -345.987037 9.239740 BFGS: 106 15:33:46 -347.020527 9.378500 BFGS: 107 15:33:46 -348.052968 9.516037 BFGS: 108 15:33:47 -349.086107 9.647535 BFGS: 109 15:33:47 -350.118135 9.773013 BFGS: 110 15:33:47 -351.151116 9.888691 BFGS: 111 15:33:47 -352.183373 9.993951 BFGS: 112 15:33:47 -353.215496 10.079853 BFGS: 113 15:33:47 -354.246366 10.158213 BFGS: 114 15:33:47 -355.276455 10.215318 BFGS: 115 15:33:47 -356.302729 10.254070 BFGS: 116 15:33:47 -357.326919 10.264770 BFGS: 117 15:33:47 -358.345314 10.245184 BFGS: 118 15:33:47 -359.357735 10.189662 BFGS: 119 15:33:47 -360.360887 10.308730 BFGS: 120 15:33:48 -361.354755 10.487565 BFGS: 121 15:33:48 -362.335231 10.611762 BFGS: 122 15:33:48 -363.304480 10.787060 BFGS: 123 15:33:48 -364.256848 10.866202 BFGS: 124 15:33:48 -365.196529 11.041345 BFGS: 125 15:33:48 -366.115519 11.088710 BFGS: 126 15:33:48 -367.020681 11.241423 BFGS: 127 15:33:48 -367.909644 11.284491 BFGS: 128 15:33:48 -368.788649 11.402792 BFGS: 129 15:33:48 -369.657492 11.823885 BFGS: 130 15:33:48 -370.520641 12.248221 BFGS: 131 15:33:49 -371.379204 12.698981 BFGS: 132 15:33:49 -372.235499 13.084602 BFGS: 133 15:33:49 -373.091407 13.467869 BFGS: 134 15:33:49 -373.949084 13.804569 BFGS: 135 15:33:49 -374.808012 14.124424 BFGS: 136 15:33:49 -375.670101 14.402414 BFGS: 137 15:33:49 -376.535702 14.666247 BFGS: 138 15:33:49 -377.405416 15.042508 BFGS: 139 15:33:49 -378.279017 15.498553 BFGS: 140 15:33:49 -379.159628 15.943992 BFGS: 141 15:33:49 -380.038661 16.386167 BFGS: 142 15:33:50 -380.923710 16.817901 BFGS: 143 15:33:50 -381.812576 17.267514 BFGS: 144 15:33:50 -382.706451 17.706142 BFGS: 145 15:33:50 -383.604446 18.165622 BFGS: 146 15:33:50 -384.509726 18.606792 BFGS: 147 15:33:50 -385.418922 19.084635 BFGS: 148 15:33:50 -386.339610 19.514824 BFGS: 149 15:33:50 -387.261808 20.019937 BFGS: 150 15:33:50 -388.201263 20.419178 BFGS: 151 15:33:50 -389.136119 20.936784 BFGS: 152 15:33:50 -390.090032 21.324858 BFGS: 153 15:33:51 -391.044229 21.804371 BFGS: 154 15:33:51 -392.012457 22.199510 BFGS: 155 15:33:51 -392.984732 22.626849 BFGS: 156 15:33:51 -393.968453 23.000489 BFGS: 157 15:33:51 -394.957922 23.375139 BFGS: 158 15:33:51 -395.956192 23.702548 BFGS: 159 15:33:51 -396.959994 24.015565 BFGS: 160 15:33:51 -397.972571 24.281433 BFGS: 161 15:33:51 -398.988677 24.523292 BFGS: 162 15:33:51 -400.011960 24.713753 BFGS: 163 15:33:52 -401.039979 24.879829 BFGS: 164 15:33:52 -402.071034 24.998097 BFGS: 165 15:33:52 -403.104957 25.088554 BFGS: 166 15:33:52 -404.142756 25.134636 BFGS: 167 15:33:52 -405.182423 25.155052 BFGS: 168 15:33:52 -406.225570 25.130048 BFGS: 169 15:33:52 -407.267980 26.067151 BFGS: 170 15:33:52 -408.314574 27.165731 BFGS: 171 15:33:52 -409.358547 28.208260 BFGS: 172 15:33:52 -410.407781 29.405237 BFGS: 173 15:33:53 -411.450454 30.413581 BFGS: 174 15:33:53 -412.504124 31.734941 BFGS: 175 15:33:53 -413.547567 32.708271 BFGS: 176 15:33:53 -414.605866 34.048360 BFGS: 177 15:33:53 -415.659857 35.100972 BFGS: 178 15:33:53 -416.726712 36.376611 BFGS: 179 15:33:53 -417.795279 37.485231 BFGS: 180 15:33:53 -418.872875 38.701730 BFGS: 181 15:33:53 -419.944309 39.789515 BFGS: 182 15:33:53 -421.007514 40.911711 BFGS: 183 15:33:54 -422.046478 41.861074 BFGS: 184 15:33:54 -423.062795 42.779056 BFGS: 185 15:33:54 -424.056662 43.474021 BFGS: 186 15:33:54 -425.051178 44.117514 BFGS: 187 15:33:54 -426.062469 44.530094 BFGS: 188 15:33:54 -427.111400 44.918534 BFGS: 189 15:33:54 -428.194083 45.117129 BFGS: 190 15:33:54 -429.317879 45.341406 BFGS: 191 15:33:54 -430.467683 45.416224 BFGS: 192 15:33:54 -431.638687 45.519023 BFGS: 193 15:33:55 -432.819575 45.534710 BFGS: 194 15:33:55 -434.003718 45.548505 BFGS: 195 15:33:55 -435.187159 45.506960 BFGS: 196 15:33:55 -436.368135 45.442848 BFGS: 197 15:33:55 -437.540371 45.330635 BFGS: 198 15:33:55 -438.701021 45.183172 BFGS: 199 15:33:55 -439.847732 44.981798 BFGS: 200 15:33:55 -440.980519 44.742788 BFGS: 201 15:33:55 -442.096946 44.439953 BFGS: 202 15:33:55 -443.196914 44.715410 BFGS: 203 15:33:56 -444.278781 44.944293 BFGS: 204 15:33:56 -445.345353 45.279557 BFGS: 205 15:33:56 -446.395994 45.357708 BFGS: 206 15:33:56 -447.434418 45.641039 BFGS: 207 15:33:56 -448.460285 45.631388 BFGS: 208 15:33:56 -449.478296 45.800298 BFGS: 209 15:33:56 -450.487246 45.792423 BFGS: 210 15:33:56 -451.488902 45.841750 BFGS: 211 15:33:56 -452.485128 45.823568 BFGS: 212 15:33:57 -453.484196 45.787524 BFGS: 213 15:33:57 -454.484468 45.729546 BFGS: 214 15:33:57 -455.490002 45.623068 BFGS: 215 15:33:57 -456.499524 45.509793 BFGS: 216 15:33:57 -457.518957 45.343172 BFGS: 217 15:33:57 -458.546486 45.160793 BFGS: 218 15:33:57 -459.590904 44.924082 BFGS: 219 15:33:57 -460.648079 44.665760 BFGS: 220 15:33:57 -461.727046 44.351496 BFGS: 221 15:33:57 -462.823580 44.013398 BFGS: 222 15:33:58 -463.945673 43.613564 BFGS: 223 15:33:58 -465.093978 43.192262 BFGS: 224 15:33:58 -466.282853 42.689218 BFGS: 225 15:33:58 -467.514288 42.163516 BFGS: 226 15:33:58 -468.798250 41.526718 BFGS: 227 15:33:58 -470.140280 40.874298 BFGS: 228 15:33:58 -471.553924 40.081719 BFGS: 229 15:33:58 -473.056216 39.264943 BFGS: 230 15:33:58 -474.651539 38.255063 BFGS: 231 15:33:58 -476.367954 37.225597 BFGS: 232 15:33:58 -478.215949 35.927361 BFGS: 233 15:33:58 -480.227086 34.595521 BFGS: 234 15:33:58 -482.409032 32.902983 BFGS: 235 15:33:58 -484.818346 31.141882 BFGS: 236 15:33:59 -487.471601 28.856402 BFGS: 237 15:33:59 -490.479705 26.399501 BFGS: 238 15:33:59 -493.707475 23.240586 BFGS: 239 15:33:59 -496.974499 20.367654 BFGS: 240 15:33:59 -500.196182 19.244006 BFGS: 241 15:33:59 -503.285415 17.754436 BFGS: 242 15:33:59 -506.140889 16.339928 BFGS: 243 15:33:59 -508.664082 14.753807 BFGS: 244 15:33:59 -510.878534 13.303185 BFGS: 245 15:33:59 -512.762413 12.746106 BFGS: 246 15:34:00 -514.425998 13.761081 BFGS: 247 15:34:00 -515.844146 14.827587 BFGS: 248 15:34:00 -517.160096 15.523094 BFGS: 249 15:34:00 -518.296703 16.357527 BFGS: 250 15:34:00 -519.401859 16.851811 BFGS: 251 15:34:00 -520.381818 17.491783 BFGS: 252 15:34:00 -521.354985 17.870455 BFGS: 253 15:34:00 -522.254529 18.324032 BFGS: 254 15:34:00 -523.150457 18.604106 BFGS: 255 15:34:00 -524.011489 18.894693 BFGS: 256 15:34:01 -524.871676 19.066780 BFGS: 257 15:34:01 -525.721140 19.206650 BFGS: 258 15:34:01 -526.577152 19.258224 BFGS: 259 15:34:01 -527.436790 19.260615 BFGS: 260 15:34:01 -528.310002 19.190876 BFGS: 261 15:34:01 -529.199925 19.068037 BFGS: 262 15:34:01 -530.110505 18.887245 BFGS: 263 15:34:01 -531.043139 18.665664 BFGS: 264 15:34:01 -532.001127 18.401880 BFGS: 265 15:34:01 -532.983452 18.112643 BFGS: 266 15:34:02 -533.988204 17.800000 BFGS: 267 15:34:02 -535.001260 17.467922 BFGS: 268 15:34:02 -536.020798 17.122872 BFGS: 269 15:34:02 -537.044134 16.771646 BFGS: 270 15:34:02 -538.069163 16.404634 BFGS: 271 15:34:02 -539.091156 16.036050 BFGS: 272 15:34:02 -540.106427 15.650893 BFGS: 273 15:34:02 -541.110215 15.247839 BFGS: 274 15:34:02 -542.097338 14.818196 BFGS: 275 15:34:03 -543.062521 14.496431 BFGS: 276 15:34:03 -544.001208 14.138203 BFGS: 277 15:34:03 -544.908731 13.619368 BFGS: 278 15:34:03 -545.779533 13.000018 BFGS: 279 15:34:03 -546.613966 13.164329 BFGS: 280 15:34:03 -547.413159 13.223999 BFGS: 281 15:34:03 -548.185160 13.154585 BFGS: 282 15:34:03 -548.945914 12.951829 BFGS: 283 15:34:03 -549.721519 12.598759 BFGS: 284 15:34:04 -550.549266 12.105379 BFGS: 285 15:34:04 -551.476777 12.696577 BFGS: 286 15:34:04 -552.564329 13.825173 BFGS: 287 15:34:04 -553.598379 14.853547 BFGS: 288 15:34:04 -554.608397 15.749758 BFGS: 289 15:34:04 -555.623034 16.576052 BFGS: 290 15:34:04 -556.658180 17.330123 BFGS: 291 15:34:04 -557.720081 18.025743 BFGS: 292 15:34:04 -558.812079 18.655782 BFGS: 293 15:34:04 -559.931799 19.223520 BFGS: 294 15:34:05 -561.077069 19.705541 BFGS: 295 15:34:05 -562.242323 20.095677 BFGS: 296 15:34:05 -563.421838 20.366992 BFGS: 297 15:34:05 -564.604733 20.504873 BFGS: 298 15:34:05 -565.778260 20.492138 BFGS: 299 15:34:05 -566.935221 20.320662 BFGS: 300 15:34:05 -568.064590 20.009043 BFGS: 301 15:34:05 -569.169000 19.581736 BFGS: 302 15:34:05 -570.260876 19.098627 BFGS: 303 15:34:05 -571.356180 18.641074 BFGS: 304 15:34:06 -572.352105 18.309623 BFGS: 305 15:34:06 -573.322624 18.078124 BFGS: 306 15:34:06 -574.305873 17.916828 BFGS: 307 15:34:06 -575.319116 17.815797 BFGS: 308 15:34:06 -576.371221 17.760409 BFGS: 309 15:34:06 -577.465326 17.750938 BFGS: 310 15:34:06 -578.601242 17.774875 BFGS: 311 15:34:06 -579.777367 17.834251 BFGS: 312 15:34:06 -580.992771 17.924829 BFGS: 313 15:34:07 -582.243875 18.036773 BFGS: 314 15:34:07 -583.528607 18.172088 BFGS: 315 15:34:07 -584.843414 18.321328 BFGS: 316 15:34:07 -586.185600 18.483293 BFGS: 317 15:34:07 -587.551285 18.651112 BFGS: 318 15:34:07 -588.936707 18.821004 BFGS: 319 15:34:07 -590.340508 18.983346 BFGS: 320 15:34:07 -591.756645 19.138999 BFGS: 321 15:34:07 -593.185078 19.277287 BFGS: 322 15:34:07 -594.624922 19.400422 BFGS: 323 15:34:08 -596.075662 19.507717 BFGS: 324 15:34:08 -597.539072 19.597071 BFGS: 325 15:34:08 -599.011719 19.671231 BFGS: 326 15:34:08 -600.496309 19.730348 BFGS: 327 15:34:08 -601.994060 19.773711 BFGS: 328 15:34:08 -603.506788 19.804764 BFGS: 329 15:34:08 -605.035989 19.828807 BFGS: 330 15:34:08 -606.581167 19.843521 BFGS: 331 15:34:08 -608.141020 19.861350 BFGS: 332 15:34:08 -609.714717 19.867696 BFGS: 333 15:34:09 -611.290947 19.884344 BFGS: 334 15:34:09 -612.927575 19.696790 BFGS: 335 15:34:09 -614.690006 18.979402 BFGS: 336 15:34:09 -616.333148 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2.994273 BFGS: 1050 15:35:30 -942.893316 2.988453 BFGS: 1051 15:35:30 -942.906188 2.982496 BFGS: 1052 15:35:30 -942.918843 2.976252 BFGS: 1053 15:35:30 -942.931686 2.969886 BFGS: 1054 15:35:30 -942.944307 2.963220 BFGS: 1055 15:35:30 -942.957112 2.956441 BFGS: 1056 15:35:30 -942.969704 2.949358 BFGS: 1057 15:35:30 -942.982465 2.942165 BFGS: 1058 15:35:30 -942.995033 2.934669 BFGS: 1059 15:35:30 -943.007747 2.927059 BFGS: 1060 15:35:30 -943.020290 2.919151 BFGS: 1061 15:35:30 -943.032958 2.911125 BFGS: 1062 15:35:30 -943.045473 2.902806 BFGS: 1063 15:35:30 -943.058099 2.894993 BFGS: 1064 15:35:30 -943.070672 2.885869 BFGS: 1065 15:35:30 -943.083189 2.876819 BFGS: 1066 15:35:30 -943.095708 2.867881 BFGS: 1067 15:35:30 -943.108186 2.858752 BFGS: 1068 15:35:30 -943.120662 2.849329 BFGS: 1069 15:35:30 -943.133097 2.839707 BFGS: 1070 15:35:31 -943.145532 2.829823 BFGS: 1071 15:35:31 -943.157922 2.819730 BFGS: 1072 15:35:31 -943.170316 2.809417 BFGS: 1073 15:35:31 -943.182576 2.799395 BFGS: 1074 15:35:31 -943.195013 2.788647 BFGS: 1075 15:35:31 -943.207199 2.777810 BFGS: 1076 15:35:31 -943.219608 2.766884 BFGS: 1077 15:35:32 -943.231728 2.755429 BFGS: 1078 15:35:32 -943.244083 2.744099 BFGS: 1079 15:35:32 -943.256160 2.732174 BFGS: 1080 15:35:32 -943.268436 2.720394 BFGS: 1081 15:35:32 -943.280484 2.708073 BFGS: 1082 15:35:32 -943.292675 2.695836 BFGS: 1083 15:35:33 -943.304690 2.683139 BFGS: 1084 15:35:33 -943.316801 2.670457 BFGS: 1085 15:35:33 -943.328774 2.657380 BFGS: 1086 15:35:33 -943.340810 2.644267 BFGS: 1087 15:35:33 -943.352732 2.630804 BFGS: 1088 15:35:33 -943.364697 2.617269 BFGS: 1089 15:35:33 -943.376561 2.603413 BFGS: 1090 15:35:33 -943.388455 2.589463 BFGS: 1091 15:35:34 -943.400256 2.575208 BFGS: 1092 15:35:34 -943.412079 2.560848 BFGS: 1093 15:35:34 -943.423810 2.546191 BFGS: 1094 15:35:34 -943.435560 2.531425 BFGS: 1095 15:35:34 -943.447216 2.516360 BFGS: 1096 15:35:34 -943.458894 2.501191 BFGS: 1097 15:35:34 -943.470469 2.485714 BFGS: 1098 15:35:34 -943.482072 2.470147 BFGS: 1099 15:35:34 -943.493560 2.454253 BFGS: 1100 15:35:34 -943.505088 2.438293 BFGS: 1101 15:35:34 -943.516481 2.421975 BFGS: 1102 15:35:35 -943.527935 2.405629 BFGS: 1103 15:35:35 -943.539224 2.388879 BFGS: 1104 15:35:35 -943.550604 2.372156 BFGS: 1105 15:35:35 -943.561780 2.354964 BFGS: 1106 15:35:35 -943.573085 2.337871 BFGS: 1107 15:35:35 -943.584141 2.320236 BFGS: 1108 15:35:35 -943.595363 2.302765 BFGS: 1109 15:35:35 -943.606304 2.284704 BFGS: 1110 15:35:35 -943.617421 2.266829 BFGS: 1111 15:35:35 -943.628262 2.248374 BFGS: 1112 15:35:35 -943.639254 2.230067 BFGS: 1113 15:35:36 -943.650003 2.211238 BFGS: 1114 15:35:36 -943.660861 2.192489 BFGS: 1115 15:35:36 -943.671516 2.173289 BFGS: 1116 15:35:36 -943.682238 2.154102 BFGS: 1117 15:35:36 -943.692791 2.134524 BFGS: 1118 15:35:36 -943.703379 2.114910 BFGS: 1119 15:35:36 -943.713819 2.094945 BFGS: 1120 15:35:36 -943.724273 2.074913 BFGS: 1121 15:35:36 -943.734591 2.054556 BFGS: 1122 15:35:36 -943.744910 2.042813 BFGS: 1123 15:35:36 -943.755099 2.038916 BFGS: 1124 15:35:37 -943.765281 2.034757 BFGS: 1125 15:35:37 -943.775278 2.031791 BFGS: 1126 15:35:37 -943.785385 2.026977 BFGS: 1127 15:35:37 -943.795240 2.023490 BFGS: 1128 15:35:37 -943.805181 2.019006 BFGS: 1129 15:35:37 -943.814900 2.022034 BFGS: 1130 15:35:37 -943.824672 2.026490 BFGS: 1131 15:35:37 -943.834247 2.030491 BFGS: 1132 15:35:37 -943.843850 2.033306 BFGS: 1133 15:35:37 -943.853316 2.037990 BFGS: 1134 15:35:37 -943.862741 2.043310 BFGS: 1135 15:35:38 -943.872024 2.047501 BFGS: 1136 15:35:38 -943.881271 2.052276 BFGS: 1137 15:35:38 -943.890380 2.056543 BFGS: 1138 15:35:38 -943.899450 2.061119 BFGS: 1139 15:35:38 -943.908378 2.065453 BFGS: 1140 15:35:38 -943.917267 2.069967 BFGS: 1141 15:35:38 -943.926007 2.074357 BFGS: 1142 15:35:38 -943.934710 2.078866 BFGS: 1143 15:35:38 -943.943254 2.083309 BFGS: 1144 15:35:38 -943.951769 2.087836 BFGS: 1145 15:35:38 -943.960106 2.092332 BFGS: 1146 15:35:39 -943.968430 2.096888 BFGS: 1147 15:35:39 -943.976550 2.101441 BFGS: 1148 15:35:39 -943.984681 2.107745 BFGS: 1149 15:35:39 -943.992591 2.112492 BFGS: 1150 15:35:39 -944.000489 2.116890 BFGS: 1151 15:35:39 -944.008176 2.121462 BFGS: 1152 15:35:39 -944.015870 2.125971 BFGS: 1153 15:35:39 -944.023314 2.130625 BFGS: 1154 15:35:39 -944.030799 2.135228 BFGS: 1155 15:35:39 -944.037990 2.139988 BFGS: 1156 15:35:39 -944.045254 2.144647 BFGS: 1157 15:35:40 -944.052200 2.149154 BFGS: 1158 15:35:40 -944.059188 2.154311 BFGS: 1159 15:35:40 -944.065935 2.159321 BFGS: 1160 15:35:40 -944.072665 2.164222 BFGS: 1161 15:35:40 -944.079161 2.169203 BFGS: 1162 15:35:40 -944.085632 2.174060 BFGS: 1163 15:35:40 -944.091872 2.180338 BFGS: 1164 15:35:40 -944.098033 2.186786 BFGS: 1165 15:35:40 -944.104042 2.190418 BFGS: 1166 15:35:40 -944.109945 2.196214 BFGS: 1167 15:35:40 -944.115684 2.200422 BFGS: 1168 15:35:41 -944.121315 2.205963 BFGS: 1169 15:35:41 -944.126775 2.210603 BFGS: 1170 15:35:41 -944.132128 2.215984 BFGS: 1171 15:35:41 -944.137300 2.220945 BFGS: 1172 15:35:41 -944.142371 2.226206 BFGS: 1173 15:35:41 -944.147244 2.231444 BFGS: 1174 15:35:41 -944.152031 2.236582 BFGS: 1175 15:35:41 -944.156594 2.242108 BFGS: 1176 15:35:41 -944.161094 2.247075 BFGS: 1177 15:35:41 -944.165342 2.254007 BFGS: 1178 15:35:41 -944.169559 2.258490 BFGS: 1179 15:35:42 -944.173472 2.264804 BFGS: 1180 15:35:42 -944.177383 2.269376 BFGS: 1181 15:35:42 -944.180983 2.275719 BFGS: 1182 15:35:42 -944.184560 2.280459 BFGS: 1183 15:35:42 -944.187863 2.286724 BFGS: 1184 15:35:42 -944.191099 2.291747 BFGS: 1185 15:35:42 -944.194102 2.297908 BFGS: 1186 15:35:42 -944.197003 2.303197 BFGS: 1187 15:35:42 -944.199698 2.309305 BFGS: 1188 15:35:42 -944.202271 2.314808 BFGS: 1189 15:35:42 -944.204652 2.320926 BFGS: 1190 15:35:43 -944.206900 2.326610 BFGS: 1191 15:35:43 -944.208964 2.332797 BFGS: 1192 15:35:43 -944.210890 2.338653 BFGS: 1193 15:35:43 -944.212637 2.344975 BFGS: 1194 15:35:43 -944.214244 2.351017 BFGS: 1195 15:35:43 -944.215674 2.357567 BFGS: 1196 15:35:43 -944.216967 2.363833 BFGS: 1197 15:35:43 -944.218082 2.372266 BFGS: 1198 15:35:43 -944.219055 2.380791 BFGS: 1199 15:35:43 -944.219869 2.385008 BFGS: 1200 15:35:43 -944.220535 2.395051 BFGS: 1201 15:35:44 -944.221037 2.398945 BFGS: 1202 15:35:44 -944.221393 2.411488 BFGS: 1203 15:35:44 -944.221543 2.414521 BFGS: 1204 15:35:44 -944.221595 2.426027 BFGS: 1205 15:35:44 -944.221614 2.426772 BFGS: 1206 15:35:44 -944.221635 2.437386 BFGS: 1207 15:35:44 -944.221649 2.439699 BFGS: 1208 15:35:45 -944.221667 2.450679 BFGS: 1209 15:35:45 -944.221681 2.452681 BFGS: 1210 15:35:45 -944.221717 2.457570 BFGS: 1211 15:35:45 -944.221782 2.460265 BFGS: 1212 15:35:45 -944.221897 2.460770 BFGS: 1213 15:35:45 -944.222110 2.457327 BFGS: 1214 15:35:45 -944.222557 2.451379 BFGS: 1215 15:35:46 -944.223585 2.438116 BFGS: 1216 15:35:46 -944.226110 2.421525 BFGS: 1217 15:35:46 -944.230554 2.408118 BFGS: 1218 15:35:46 -944.237784 2.399478 BFGS: 1219 15:35:46 -944.248489 2.389035 BFGS: 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-945.462553 1.866879 BFGS: 1245 15:35:50 -945.519266 1.840968 BFGS: 1246 15:35:50 -945.593324 1.786313 BFGS: 1247 15:35:50 -945.647991 1.760700 BFGS: 1248 15:35:51 -945.718490 1.717618 BFGS: 1249 15:35:51 -945.775218 1.688414 BFGS: 1250 15:35:51 -945.840980 1.643404 BFGS: 1251 15:35:51 -945.897141 1.611998 BFGS: 1252 15:35:51 -945.960652 1.561670 BFGS: 1253 15:35:51 -946.014043 1.532429 BFGS: 1254 15:35:51 -946.076384 1.475526 BFGS: 1255 15:35:52 -946.126026 1.450515 BFGS: 1256 15:35:52 -946.187348 1.395113 BFGS: 1257 15:35:52 -946.232525 1.369972 BFGS: 1258 15:35:52 -946.294212 1.315642 BFGS: 1259 15:35:52 -946.336178 1.284579 BFGS: 1260 15:35:53 -946.392230 1.237663 BFGS: 1261 15:35:53 -946.433245 1.203618 BFGS: 1262 15:35:53 -946.482834 1.159826 BFGS: 1263 15:35:53 -946.522520 1.124830 BFGS: 1264 15:35:53 -946.567171 1.082144 BFGS: 1265 15:35:53 -946.604793 1.046234 BFGS: 1266 15:35:53 -946.645542 1.004071 BFGS: 1267 15:35:53 -946.680354 0.968079 BFGS: 1268 15:35:54 -946.718171 0.926175 BFGS: 1269 15:35:54 -946.749695 0.891398 BFGS: 1270 15:35:54 -946.785056 0.850175 BFGS: 1271 15:35:54 -946.813742 0.816510 BFGS: 1272 15:35:54 -946.845731 0.774206 BFGS: 1273 15:35:55 -946.871265 0.742065 BFGS: 1274 15:35:55 -946.900534 0.697887 BFGS: 1275 15:35:55 -946.922703 0.676816 BFGS: 1276 15:35:55 -946.949403 0.621674 BFGS: 1277 15:35:55 -946.968501 0.618365 BFGS: 1278 15:35:56 -946.991506 0.548998 BFGS: 1279 15:35:56 -947.008703 0.546462 BFGS: 1280 15:35:56 -947.026921 0.483114 BFGS: 1281 15:35:56 -947.042275 0.492066 BFGS: 1282 15:35:56 -947.056760 0.457415 BFGS: 1283 15:35:57 -947.070934 0.415992 BFGS: 1284 15:35:57 -947.081990 0.417601 BFGS: 1285 15:35:57 -947.093844 0.347688 BFGS: 1286 15:35:57 -947.102397 0.356474 BFGS: 1287 15:35:57 -947.111085 0.291368 BFGS: 1288 15:35:57 -947.117447 0.288849 BFGS: 1289 15:35:57 -947.123181 0.232322 BFGS: 1290 15:35:58 -947.127255 0.216670 BFGS: 1291 15:35:58 -947.130379 0.173850 BFGS: 1292 15:35:58 -947.132249 0.124723 BFGS: 1293 15:35:58 -947.132950 0.105775 BFGS: 1294 15:35:58 -947.133120 0.064829 BFGS: 1295 15:35:58 -947.133337 0.065207 BFGS: 1296 15:35:58 -947.133719 0.057171 BFGS: 1297 15:35:59 -947.133772 0.025112 BFGS: 1298 15:35:59 -947.133789 0.013367 BFGS: 1299 15:35:59 -947.133796 0.005082 BFGS: 1300 15:35:59 -947.133800 0.007486 BFGS: 1301 15:35:59 -947.133801 0.007858 BFGS: 1302 15:35:59 -947.133781 0.024127 BFGS: 1303 15:36:00 -947.133806 0.013655 BFGS: 1304 15:36:00 -947.133807 0.008552 BFGS: 1305 15:36:00 -947.133808 0.003977 BFGS: 1306 15:36:00 -947.133809 0.002329 BFGS: 1307 15:36:00 -947.133809 0.001123 BFGS: 1308 15:36:00 -947.133809 0.001339 BFGS: 1309 15:36:00 -947.133809 0.000907 BFGS: 1310 15:36:01 -947.133809 0.000670 BFGS: 1311 15:36:01 -947.133809 0.000488 BFGS: 1312 15:36:01 -947.133809 0.000236 BFGS: 1313 15:36:01 -947.133809 0.000195 BFGS: 1314 15:36:01 -947.133809 0.000098 BFGS: 1315 15:36:01 -947.133809 0.000040 BFGS: 1316 15:36:02 -947.133809 0.000027 BFGS: 1317 15:36:02 -947.133809 0.000017 BFGS: 1318 15:36:02 -947.133809 0.000011 BFGS: 1319 15:36:02 -947.133809 0.000004 BFGS: 1320 15:36:02 -947.133809 0.000002 BFGS: 1321 15:36:02 -947.133809 0.000001 BFGS: 1322 15:36:02 -947.133809 0.000001 BFGS: 1323 15:36:03 -947.133809 0.000000 BFGS: 1324 15:36:03 -947.133809 0.000000 BFGS: 1325 15:36:03 -947.133809 0.000000 BFGS: 1326 15:36:03 -947.133809 0.000000 BFGS: 1327 15:36:03 -947.133809 0.000000 BFGS: 1328 15:36:03 -947.133809 0.000000 BFGS: 1329 15:36:03 -947.133809 0.000000 BFGS: 1330 15:36:04 -947.133809 0.000000 BFGS: 1331 15:36:04 -947.133809 0.000000 BFGS: 1332 15:36:04 -947.133809 0.000000 BFGS: 1333 15:36:04 -947.133809 0.000000 BFGS: 1334 15:36:04 -947.133809 0.000000 Minimization converged after 1334 steps. Maximum force component: 8.765294190287138e-09 eV/Angstrom Maximum stress component: 3.032353955811935e-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', 'S', 'S', 'S', 'S'] basis = [[0.67446855 0.61653289 0.23501527] [0.32553145 0.11653289 0.26498473] [0.32553145 0.38346711 0.76498473] [0.67446855 0.88346711 0.73501527] [0.53990156 0.17566829 0.52720037] [0.46009844 0.67566829 0.97279963] [0.46009844 0.82433171 0.47279963] [0.53990156 0.32433171 0.02720037] [0.74963562 0.27704624 0.17088401] [0.25036438 0.77704624 0.32911599] [0.25036438 0.72295376 0.82911599] [0.74963562 0.22295376 0.67088401] [0.82321597 0.6172174 0.08981878] [0.17678403 0.1172174 0.41018122] [0.17678403 0.3827826 0.91018122] [0.82321597 0.8827826 0.58981878] [0.89018338 0.51941739 0.72699727] [0.10981662 0.01941739 0.77300273] [0.10981662 0.48058261 0.27300273] [0.89018338 0.98058261 0.22699727] [0.60614351 0.52304776 0.60824754] [0.39385649 0.02304776 0.89175246] [0.39385649 0.47695224 0.39175246] [0.60614351 0.97695224 0.10824754] [0.96221802 0.32793428 0.34149982] [0.03778198 0.82793428 0.15850018] [0.03778198 0.67206572 0.65850018] [0.96221802 0.17206572 0.84149982]] cellpar = Cell([[10.6296305681678, -1.504660306985003e-16, -4.099660508031229], [-1.56748946962166e-17, 5.360900109444454, -4.011559631528628e-17], [-1.1482139105050582, 3.0713272972481306e-17, 3.544235262007813]]) forces = [[ 1.28813615e-09 -2.83372398e-09 -6.01626052e-10] [-1.28813615e-09 -2.83372398e-09 6.01626052e-10] [-1.28813615e-09 2.83372398e-09 6.01626052e-10] [ 1.28813615e-09 2.83372398e-09 -6.01626052e-10] [-4.77478866e-09 -3.58866705e-09 9.26919164e-10] [ 4.77478866e-09 -3.58866705e-09 -9.26919164e-10] [ 4.77478866e-09 3.58866705e-09 -9.26919164e-10] [-4.77478866e-09 3.58866705e-09 9.26919164e-10] [ 8.76529419e-09 -2.59606633e-09 1.72277637e-09] [-8.76529419e-09 -2.59606633e-09 -1.72277637e-09] [-8.76529419e-09 2.59606633e-09 -1.72277637e-09] [ 8.76529419e-09 2.59606633e-09 1.72277637e-09] [-7.70309780e-10 1.19607798e-09 -4.76936291e-09] [ 7.70309780e-10 1.19607798e-09 4.76936291e-09] [ 7.70309780e-10 -1.19607798e-09 4.76936291e-09] [-7.70309780e-10 -1.19607798e-09 -4.76936291e-09] [ 6.90805458e-10 -3.70736741e-09 2.48224801e-10] [-6.90805458e-10 -3.70736741e-09 -2.48224801e-10] [-6.90805458e-10 3.70736741e-09 -2.48224801e-10] [ 6.90805458e-10 3.70736741e-09 2.48224801e-10] [ 1.47754346e-11 6.19935090e-09 4.59329830e-10] [-1.47754346e-11 6.19935090e-09 -4.59329830e-10] [-1.47754346e-11 -6.19935090e-09 -4.59329830e-10] [ 1.47754346e-11 -6.19935090e-09 4.59329830e-10] [-2.90481775e-09 -2.27938309e-09 -4.52021832e-09] [ 2.90481775e-09 -2.27938309e-09 4.52021832e-09] [ 2.90481775e-09 2.27938309e-09 4.52021832e-09] [-2.90481775e-09 2.27938309e-09 -4.52021832e-09]] stress = [-1.36968273e-11 -2.50779447e-10 -1.44929972e-10 -6.82155355e-28 -3.03235396e-10 5.14469945e-28] energy per atom = -33.82620746782535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0