element(s): ['S'] AFLOW prototype label: A_oF128_70_4h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['34.1558', '0.95993067', '0.076247665', '0.2212178', '0.49993077', '0.25081987', '0.84636838', '0.4301017', '0.37385657', '0.75117391', '0.095226175', '0.62185584', '0.90365716', '0.071684784', '0.37596804'] Parameter values for parameter set 1: ['25.0129', '0.49370125', '0.38439765', '0.54949586', '0.70629971', '0.10332613', '0.92503906', '0.78913871', '0.5354127', '0.99559664', '0.73680854', '0.44552468', '0.8699365', '0.66513164', '0.53185615'] Parameter values for parameter set 2: ['25.4018', '0.50089364', '0.39427127', '0.0486802', '0.70393681', '0.60344926', '0.92619683', '0.78476999', '0.53454426', '0.99610122', '0.73442503', '0.45067305', '0.8730938', '0.6621998', '0.53407615'] Parameter values for parameter set 3: ['31.043', '0.50279612', '0.057210965', '0.84361895', '0.31255776', '0.90037401', '0.21905628', '0.31240393', '0.45268347', '0.21883364', '0.68743658', '0.069979233', '0.093444906', '0.31210375', '0.73032021'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.37506923 0.62418013 0.8462178 ] [0.4448983 0.00114343 0.97136838] [0.77977383 0.75314416 0.87617391] [0.80331522 0.99903196 0.02865716]] spacegroup = 70 cell = [[32.7872, 0, 0], [0, 2.6043, 0], [0, 0, 34.1558]] ========================================= Step Time Energy fmax BFGS: 0 10:59:12 -778.598346 23.949086 BFGS: 1 10:59:13 -852.451508 14.661035 BFGS: 2 10:59:14 -855.707373 14.673734 BFGS: 3 10:59:16 -857.964986 14.692920 BFGS: 4 10:59:18 -859.814700 14.712820 BFGS: 5 10:59:20 -861.431760 14.737166 BFGS: 6 10:59:23 -862.906427 14.759828 BFGS: 7 10:59:28 -864.291544 14.783135 BFGS: 8 10:59:32 -865.616619 14.806897 BFGS: 9 10:59:36 -866.899280 14.830948 BFGS: 10 10:59:38 -868.150453 14.858369 BFGS: 11 10:59:42 -869.377341 14.882912 BFGS: 12 10:59:46 -870.585702 14.907639 BFGS: 13 10:59:49 -871.779948 14.932532 BFGS: 14 10:59:52 -872.963452 14.957540 BFGS: 15 10:59:56 -874.138934 14.982683 BFGS: 16 10:59:59 -875.308494 15.007902 BFGS: 17 11:00:02 -876.473879 15.033228 BFGS: 18 11:00:05 -877.636426 15.058610 BFGS: 19 11:00:09 -878.797265 15.084068 BFGS: 20 11:00:13 -879.957250 15.109573 BFGS: 21 11:00:14 -881.117425 15.137163 BFGS: 22 11:00:17 -882.279081 15.162755 BFGS: 23 11:00:18 -883.441475 15.188402 BFGS: 24 11:00:20 -884.605462 15.219410 BFGS: 25 11:00:23 -885.770855 15.245178 BFGS: 26 11:00:25 -886.939186 15.271015 BFGS: 27 11:00:27 -888.111641 15.296921 BFGS: 28 11:00:30 -889.289782 15.322959 BFGS: 29 11:00:32 -890.477393 15.349059 BFGS: 30 11:00:34 -891.675892 15.380583 BFGS: 31 11:00:36 -892.888581 15.406946 BFGS: 32 11:00:38 -894.121211 15.433468 BFGS: 33 11:00:41 -895.381330 15.460213 BFGS: 34 11:00:43 -896.678333 15.487232 BFGS: 35 11:00:45 -898.020339 15.514584 BFGS: 36 11:00:47 -899.406507 15.542261 BFGS: 37 11:00:49 -900.825761 15.570198 BFGS: 38 11:00:51 -902.270818 15.598347 BFGS: 39 11:00:53 -903.741458 15.626711 BFGS: 40 11:00:55 -905.239124 15.656435 BFGS: 41 11:00:57 -906.764726 15.685269 BFGS: 42 11:00:59 -908.321132 15.714355 BFGS: 43 11:01:01 -909.909038 15.743711 BFGS: 44 11:01:02 -911.530456 15.773060 BFGS: 45 11:01:04 -913.184058 15.799994 BFGS: 46 11:01:05 -914.874449 15.830251 BFGS: 47 11:01:07 -916.605869 15.860863 BFGS: 48 11:01:08 -918.378442 15.892262 BFGS: 49 11:01:10 -920.192917 15.928350 BFGS: 50 11:01:11 -922.052420 15.960099 BFGS: 51 11:01:12 -923.964151 15.990560 BFGS: 52 11:01:14 -925.923698 16.023180 BFGS: 53 11:01:15 -927.940461 16.056306 BFGS: 54 11:01:16 -930.013780 16.089926 BFGS: 55 11:01:18 -932.147082 16.126344 BFGS: 56 11:01:22 -934.339579 16.161020 BFGS: 57 11:01:24 -936.604105 16.196318 BFGS: 58 11:01:26 -938.938734 16.232229 BFGS: 59 11:01:27 -941.347603 16.268790 BFGS: 60 11:01:29 -943.834908 16.306038 BFGS: 61 11:01:31 -946.405359 16.342350 BFGS: 62 11:01:33 -949.057500 16.382848 BFGS: 63 11:01:35 -951.796523 16.422349 BFGS: 64 11:01:36 -954.648079 16.462781 BFGS: 65 11:01:38 -957.602533 16.504111 BFGS: 66 11:01:40 -960.667111 16.546276 BFGS: 67 11:01:41 -963.838801 16.589478 BFGS: 68 11:01:43 -967.141879 16.633816 BFGS: 69 11:01:45 -970.574589 16.679267 BFGS: 70 11:01:47 -974.145271 16.724936 BFGS: 71 11:01:50 -977.856032 16.772768 BFGS: 72 11:01:52 -981.727831 16.825729 BFGS: 73 11:01:54 -985.752432 16.876284 BFGS: 74 11:01:56 -989.952496 16.928289 BFGS: 75 11:01:59 -994.333577 16.981799 BFGS: 76 11:02:04 -998.928908 17.037106 BFGS: 77 11:02:08 -1003.729562 17.094128 BFGS: 78 11:02:12 -1008.750494 17.152976 BFGS: 79 11:02:16 -1014.005272 17.213753 BFGS: 80 11:02:21 -1019.510174 17.276640 BFGS: 81 11:02:24 -1025.258600 17.341427 BFGS: 82 11:02:30 -1031.315875 17.413194 BFGS: 83 11:02:35 -1037.625756 17.482478 BFGS: 84 11:02:38 -1044.307495 17.554764 BFGS: 85 11:02:41 -1051.326503 17.635589 BFGS: 86 11:02:45 -1058.703703 17.713449 BFGS: 87 11:02:49 -1066.483803 17.794439 BFGS: 88 11:02:52 -1074.663380 17.878568 BFGS: 89 11:02:55 -1083.335530 17.966568 BFGS: 90 11:02:58 -1092.506126 18.060026 BFGS: 91 11:03:00 -1102.162521 18.155710 BFGS: 92 11:03:02 -1112.483030 18.256799 BFGS: 93 11:03:04 -1123.445557 18.363245 BFGS: 94 11:03:09 -1135.090102 18.476306 BFGS: 95 11:03:14 -1147.381890 18.595128 BFGS: 96 11:03:19 -1160.194908 18.716936 BFGS: 97 11:03:22 -1173.118533 18.847230 BFGS: 98 11:03:23 -1185.133313 18.974873 BFGS: 99 11:03:25 -1195.523673 19.085250 BFGS: 100 11:03:26 -1211.200197 19.219498 BFGS: 101 11:03:28 -1219.896767 19.325599 BFGS: 102 11:03:29 -1228.864102 19.422439 BFGS: 103 11:03:31 -1236.346778 19.501546 BFGS: 104 11:03:32 -1240.933295 19.554939 BFGS: 105 11:03:34 -1243.906240 19.595082 BFGS: 106 11:03:36 -1246.221805 19.630508 BFGS: 107 11:03:38 -1248.249194 19.664949 BFGS: 108 11:03:40 -1250.136097 19.697635 BFGS: 109 11:03:42 -1251.948689 19.756676 BFGS: 110 11:03:44 -1253.850530 19.789568 BFGS: 111 11:03:45 -1255.942380 19.823785 BFGS: 112 11:03:47 -1258.322087 19.859830 BFGS: 113 11:03:48 -1261.186523 19.903666 BFGS: 114 11:03:50 -1264.948055 19.947239 BFGS: 115 11:03:51 -1270.338131 20.001315 BFGS: 116 11:03:52 -1277.223923 20.070526 BFGS: 117 11:03:54 -1285.591932 20.142455 BFGS: 118 11:03:55 -1293.997627 20.218287 BFGS: 119 11:03:57 -1302.215755 20.292140 BFGS: 120 11:03:58 -1310.256523 20.365203 BFGS: 121 11:03:59 -1318.234994 20.435464 BFGS: 122 11:04:01 -1326.279401 20.507094 BFGS: 123 11:04:02 -1334.483375 20.572668 BFGS: 124 11:04:04 -1342.925246 20.630019 BFGS: 125 11:04:05 -1351.673109 20.678533 BFGS: 126 11:04:07 -1360.793028 20.713867 BFGS: 127 11:04:08 -1370.345030 20.732276 BFGS: 128 11:04:10 -1380.370647 20.728345 BFGS: 129 11:04:11 -1390.882671 20.694758 BFGS: 130 11:04:13 -1401.891113 20.612855 BFGS: 131 11:04:14 -1413.329994 20.477716 BFGS: 132 11:04:16 -1425.141101 20.275757 BFGS: 133 11:04:17 -1437.174030 19.997475 BFGS: 134 11:04:20 -1448.416046 19.672133 BFGS: 135 11:04:22 -1458.651600 21.046568 BFGS: 136 11:04:23 -1467.991548 22.155431 BFGS: 137 11:04:25 -1476.735980 23.022537 BFGS: 138 11:04:26 -1485.051753 23.666996 BFGS: 139 11:04:28 -1492.121699 24.028625 BFGS: 140 11:04:29 -1497.541475 24.152073 BFGS: 141 11:04:31 -1502.476600 24.185932 BFGS: 142 11:04:32 -1507.382002 24.229433 BFGS: 143 11:04:34 -1512.301029 24.276204 BFGS: 144 11:04:35 -1517.197454 24.323852 BFGS: 145 11:04:37 -1522.026477 24.353625 BFGS: 146 11:04:38 -1526.785226 24.359076 BFGS: 147 11:04:39 -1531.483744 24.335955 BFGS: 148 11:04:41 -1536.137368 24.283615 BFGS: 149 11:04:42 -1540.793643 24.205256 BFGS: 150 11:04:43 -1545.489082 24.101053 BFGS: 151 11:04:44 -1550.278533 23.976879 BFGS: 152 11:04:46 -1555.211928 23.839676 BFGS: 153 11:04:47 -1560.196376 23.705380 BFGS: 154 11:04:48 -1565.290706 23.569679 BFGS: 155 11:04:49 -1570.736113 23.447976 BFGS: 156 11:04:51 -1576.968475 23.370439 BFGS: 157 11:04:52 -1584.500435 23.455177 BFGS: 158 11:04:54 -1591.500922 24.273210 BFGS: 159 11:04:55 -1597.509020 26.066755 BFGS: 160 11:04:58 -1602.850452 27.536486 BFGS: 161 11:05:01 -1608.161902 29.039548 BFGS: 162 11:05:03 -1613.233572 30.320188 BFGS: 163 11:05:05 -1618.457256 31.727939 BFGS: 164 11:05:08 -1623.672554 33.070828 BFGS: 165 11:05:11 -1629.004019 34.473840 BFGS: 166 11:05:14 -1634.356270 35.871156 BFGS: 167 11:05:16 -1639.747437 37.291620 BFGS: 168 11:05:18 -1645.161973 38.722948 BFGS: 169 11:05:21 -1650.647800 40.188297 BFGS: 170 11:05:23 -1656.221517 41.685113 BFGS: 171 11:05:25 -1661.926177 43.219591 BFGS: 172 11:05:27 -1667.794139 44.784150 BFGS: 173 11:05:29 -1673.706196 46.293774 BFGS: 174 11:05:31 -1679.428727 47.640842 BFGS: 175 11:05:33 -1684.948331 48.795462 BFGS: 176 11:05:35 -1690.264951 49.773605 BFGS: 177 11:05:37 -1695.467821 50.568343 BFGS: 178 11:05:40 -1700.512856 51.230630 BFGS: 179 11:05:42 -1705.525555 51.698593 BFGS: 180 11:05:45 -1710.246193 52.095167 BFGS: 181 11:05:50 -1714.773224 52.297521 BFGS: 182 11:05:54 -1719.142924 52.503858 BFGS: 183 11:05:56 -1723.396163 52.512293 BFGS: 184 11:05:59 -1727.427243 52.581358 BFGS: 185 11:06:00 -1731.795363 52.389595 BFGS: 186 11:06:02 -1735.362753 52.353170 BFGS: 187 11:06:04 -1740.454564 51.885799 BFGS: 188 11:06:05 -1744.521991 51.663236 BFGS: 189 11:06:07 -1750.446038 51.022229 BFGS: 190 11:06:08 -1756.595049 50.422927 BFGS: 191 11:06:09 -1763.335801 49.680021 BFGS: 192 11:06:11 -1770.740660 48.747468 BFGS: 193 11:06:12 -1778.796974 47.603403 BFGS: 194 11:06:13 -1787.508873 46.236505 BFGS: 195 11:06:16 -1796.814774 44.651097 BFGS: 196 11:06:17 -1806.679508 42.866107 BFGS: 197 11:06:19 -1817.083586 40.902351 BFGS: 198 11:06:21 -1827.984053 38.813195 BFGS: 199 11:06:23 -1839.437112 36.625100 BFGS: 200 11:06:26 -1851.531243 34.370314 BFGS: 201 11:06:28 -1864.451030 32.063251 BFGS: 202 11:06:32 -1878.438821 29.718987 BFGS: 203 11:06:36 -1894.287731 27.259598 BFGS: 204 11:06:39 -1911.834188 24.773832 BFGS: 205 11:06:42 -1926.315201 22.897763 BFGS: 206 11:06:45 -1937.786422 21.515607 BFGS: 207 11:06:49 -1948.005813 20.347944 BFGS: 208 11:06:52 -1957.500714 19.293749 BFGS: 209 11:06:56 -1968.402690 18.095378 BFGS: 210 11:07:03 -1985.792221 16.151192 BFGS: 211 11:07:07 -1995.206341 14.962627 BFGS: 212 11:07:10 -2002.608920 14.007482 BFGS: 213 11:07:11 -2008.066595 13.730118 BFGS: 214 11:07:13 -2013.485081 14.231194 BFGS: 215 11:07:15 -2017.619805 15.045781 BFGS: 216 11:07:17 -2022.923283 15.143351 BFGS: 217 11:07:20 -2026.207893 15.855062 BFGS: 218 11:07:22 -2030.434456 16.160588 BFGS: 219 11:07:24 -2033.308384 16.435524 BFGS: 220 11:07:26 -2036.346619 16.931381 BFGS: 221 11:07:28 -2038.861232 16.879088 BFGS: 222 11:07:30 -2041.294574 17.266535 BFGS: 223 11:07:32 -2043.573637 17.185556 BFGS: 224 11:07:34 -2045.651654 17.325780 BFGS: 225 11:07:36 -2047.628981 17.290405 BFGS: 226 11:07:38 -2049.460454 17.302853 BFGS: 227 11:07:39 -2051.206748 17.267761 BFGS: 228 11:07:41 -2052.867458 17.234227 BFGS: 229 11:07:43 -2054.465012 17.187553 BFGS: 230 11:07:45 -2056.007233 17.136815 BFGS: 231 11:07:47 -2057.504279 17.081944 BFGS: 232 11:07:50 -2058.964470 17.024753 BFGS: 233 11:07:52 -2060.393518 16.964701 BFGS: 234 11:07:54 -2061.794985 16.904717 BFGS: 235 11:07:56 -2063.170413 16.843323 BFGS: 236 11:07:58 -2064.511399 16.784471 BFGS: 237 11:08:01 -2065.826474 16.724451 BFGS: 238 11:08:03 -2067.119650 16.666602 BFGS: 239 11:08:06 -2068.392896 16.608884 BFGS: 240 11:08:08 -2069.648879 16.552219 BFGS: 241 11:08:10 -2070.889517 16.496278 BFGS: 242 11:08:12 -2072.116620 16.441218 BFGS: 243 11:08:14 -2073.331676 16.386972 BFGS: 244 11:08:16 -2074.536003 16.333554 BFGS: 245 11:08:18 -2075.730733 16.280938 BFGS: 246 11:08:20 -2076.916859 16.286605 BFGS: 247 11:08:24 -2078.095249 16.308039 BFGS: 248 11:08:28 -2079.266669 16.328748 BFGS: 249 11:08:31 -2080.431938 16.350034 BFGS: 250 11:08:35 -2081.590065 16.369277 BFGS: 251 11:08:38 -2082.742868 16.388230 BFGS: 252 11:08:41 -2083.891401 16.410814 BFGS: 253 11:08:44 -2085.032563 16.428945 BFGS: 254 11:08:46 -2086.168760 16.452740 BFGS: 255 11:08:47 -2087.297475 16.469116 BFGS: 256 11:08:51 -2088.422535 16.485697 BFGS: 257 11:08:54 -2089.546125 16.501761 BFGS: 258 11:08:57 -2090.667576 16.517580 BFGS: 259 11:09:00 -2091.787551 16.539453 BFGS: 260 11:09:03 -2092.901018 16.554589 BFGS: 261 11:09:06 -2094.013172 16.569315 BFGS: 262 11:09:08 -2095.124651 16.583841 BFGS: 263 11:09:10 -2096.235361 16.598158 BFGS: 264 11:09:12 -2097.345565 16.612272 BFGS: 265 11:09:14 -2098.455352 16.626190 BFGS: 266 11:09:16 -2099.564874 16.639920 BFGS: 267 11:09:18 -2100.674240 16.653466 BFGS: 268 11:09:23 -2101.783569 16.666832 BFGS: 269 11:09:27 -2102.892969 16.680022 BFGS: 270 11:09:30 -2104.002547 16.693038 BFGS: 271 11:09:33 -2105.112403 16.705882 BFGS: 272 11:09:36 -2106.222638 16.718556 BFGS: 273 11:09:38 -2107.333351 16.731063 BFGS: 274 11:09:41 -2108.444638 16.743403 BFGS: 275 11:09:43 -2109.556593 16.755577 BFGS: 276 11:09:45 -2110.669313 16.767585 BFGS: 277 11:09:48 -2111.782892 16.779429 BFGS: 278 11:09:51 -2112.897508 16.789000 BFGS: 279 11:09:53 -2114.016810 16.799986 BFGS: 280 11:09:59 -2115.136321 16.811600 BFGS: 281 11:10:02 -2116.257723 16.822468 BFGS: 282 11:10:07 -2117.380265 16.833200 BFGS: 283 11:10:11 -2118.503855 16.844055 BFGS: 284 11:10:14 -2119.629518 16.854882 BFGS: 285 11:10:17 -2120.756480 16.865497 BFGS: 286 11:10:21 -2121.885224 16.875963 BFGS: 287 11:10:26 -2123.015648 16.886243 BFGS: 288 11:10:29 -2124.147962 16.896350 BFGS: 289 11:10:31 -2125.282225 16.906276 BFGS: 290 11:10:33 -2126.418577 16.916020 BFGS: 291 11:10:35 -2127.557123 16.925580 BFGS: 292 11:10:37 -2128.697990 16.934955 BFGS: 293 11:10:43 -2129.841300 16.944141 BFGS: 294 11:10:47 -2130.985504 16.953123 BFGS: 295 11:10:50 -2132.127004 16.961871 BFGS: 296 11:10:53 -2133.265779 16.970386 BFGS: 297 11:10:55 -2134.401808 16.978665 BFGS: 298 11:10:57 -2135.535070 16.986707 BFGS: 299 11:10:59 -2136.665539 16.994513 BFGS: 300 11:11:00 -2137.793192 17.002081 BFGS: 301 11:11:02 -2138.918003 17.009410 BFGS: 302 11:11:04 -2140.039946 17.016498 BFGS: 303 11:11:06 -2141.158993 17.023345 BFGS: 304 11:11:08 -2142.275117 17.029949 BFGS: 305 11:11:10 -2143.388289 17.036308 BFGS: 306 11:11:12 -2144.498482 17.042422 BFGS: 307 11:11:14 -2145.605666 17.048288 BFGS: 308 11:11:16 -2146.709813 17.053905 BFGS: 309 11:11:18 -2147.810892 17.059270 BFGS: 310 11:11:20 -2148.908875 17.064383 BFGS: 311 11:11:21 -2150.003734 17.069240 BFGS: 312 11:11:23 -2151.095785 17.080269 BFGS: 313 11:11:25 -2152.185747 17.084356 BFGS: 314 11:11:27 -2153.273411 17.088351 BFGS: 315 11:11:29 -2154.357544 17.092008 BFGS: 316 11:11:30 -2155.438585 17.095491 BFGS: 317 11:11:33 -2156.516304 17.098702 BFGS: 318 11:11:35 -2157.590764 17.101671 BFGS: 319 11:11:38 -2158.661890 17.104373 BFGS: 320 11:11:43 -2159.729674 17.106810 BFGS: 321 11:11:46 -2160.794075 17.108975 BFGS: 322 11:11:48 -2161.855074 17.110863 BFGS: 323 11:11:50 -2162.912643 17.112470 BFGS: 324 11:11:53 -2163.966763 17.113792 BFGS: 325 11:11:55 -2165.017415 17.114825 BFGS: 326 11:11:56 -2166.064582 17.115565 BFGS: 327 11:11:58 -2167.108253 17.116007 BFGS: 328 11:11:59 -2168.148419 17.116147 BFGS: 329 11:12:01 -2169.185073 17.115981 BFGS: 330 11:12:02 -2170.218215 17.115505 BFGS: 331 11:12:03 -2171.247846 17.114712 BFGS: 332 11:12:05 -2172.273970 17.113600 BFGS: 333 11:12:06 -2173.296599 17.112163 BFGS: 334 11:12:08 -2174.315744 17.110395 BFGS: 335 11:12:09 -2175.331425 17.108292 BFGS: 336 11:12:11 -2176.343661 17.105848 BFGS: 337 11:12:12 -2177.352511 17.104972 BFGS: 338 11:12:13 -2178.357381 17.101165 BFGS: 339 11:12:15 -2179.359187 17.099372 BFGS: 340 11:12:16 -2180.356826 17.095325 BFGS: 341 11:12:17 -2181.350769 17.097122 BFGS: 342 11:12:19 -2182.340682 17.091557 BFGS: 343 11:12:20 -2183.328693 17.086947 BFGS: 344 11:12:22 -2184.313043 17.081479 BFGS: 345 11:12:23 -2185.294821 17.075787 BFGS: 346 11:12:24 -2186.273541 17.069616 BFGS: 347 11:12:25 -2187.249526 17.063056 BFGS: 348 11:12:27 -2188.222714 17.056071 BFGS: 349 11:12:29 -2189.193416 17.052847 BFGS: 350 11:12:31 -2190.162079 17.045062 BFGS: 351 11:12:33 -2191.126349 17.036777 BFGS: 352 11:12:35 -2192.088353 17.028289 BFGS: 353 11:12:37 -2193.047864 17.019152 BFGS: 354 11:12:40 -2194.005023 17.009669 BFGS: 355 11:12:42 -2194.959934 16.999650 BFGS: 356 11:12:44 -2195.912677 16.989199 BFGS: 357 11:12:46 -2196.863360 16.978245 BFGS: 358 11:12:48 -2197.812071 16.966822 BFGS: 359 11:12:50 -2198.758911 16.954898 BFGS: 360 11:12:53 -2199.703972 16.942484 BFGS: 361 11:12:56 -2200.647352 16.929564 BFGS: 362 11:12:59 -2201.589142 16.916137 BFGS: 363 11:13:01 -2202.529435 16.902194 BFGS: 364 11:13:03 -2203.468363 16.891950 BFGS: 365 11:13:05 -2204.404001 16.877191 BFGS: 366 11:13:07 -2205.339395 16.861637 BFGS: 367 11:13:09 -2206.273288 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-3651.736948 35.700556 BFGS: 1943 11:53:37 -3653.671501 35.563183 BFGS: 1944 11:53:38 -3655.600770 35.429879 BFGS: 1945 11:53:39 -3657.523897 35.286058 BFGS: 1946 11:53:40 -3659.440496 35.144811 BFGS: 1947 11:53:41 -3661.349591 34.996755 BFGS: 1948 11:53:43 -3663.252215 34.846556 BFGS: 1949 11:53:44 -3665.147862 34.694279 BFGS: 1950 11:53:45 -3667.036721 34.540363 BFGS: 1951 11:53:46 -3668.919953 34.383904 BFGS: 1952 11:53:47 -3670.795659 34.243232 BFGS: 1953 11:53:48 -3672.663805 34.082453 BFGS: 1954 11:53:49 -3674.524957 33.919500 BFGS: 1955 11:53:51 -3676.378542 33.754424 BFGS: 1956 11:53:52 -3678.224720 33.587138 BFGS: 1957 11:53:53 -3680.063375 33.426879 BFGS: 1958 11:53:54 -3681.893428 33.255059 BFGS: 1959 11:53:55 -3683.716291 33.081083 BFGS: 1960 11:53:56 -3685.531245 32.909840 BFGS: 1961 11:53:57 -3687.338076 32.731594 BFGS: 1962 11:53:59 -3689.136847 32.551105 BFGS: 1963 11:54:00 -3690.927255 32.368438 BFGS: 1964 11:54:01 -3692.709626 32.188496 BFGS: 1965 11:54:02 -3694.483490 32.001806 BFGS: 1966 11:54:04 -3696.249825 31.811646 BFGS: 1967 11:54:05 -3698.006156 31.628784 BFGS: 1968 11:54:07 -3699.753799 31.434282 BFGS: 1969 11:54:08 -3701.492193 31.237923 BFGS: 1970 11:54:09 -3703.221836 31.039324 BFGS: 1971 11:54:11 -3704.941951 30.843740 BFGS: 1972 11:54:12 -3706.653516 30.640483 BFGS: 1973 11:54:13 -3708.354840 30.435279 BFGS: 1974 11:54:15 -3710.047392 30.236436 BFGS: 1975 11:54:16 -3711.733122 30.035598 BFGS: 1976 11:54:18 -3713.408267 29.832633 BFGS: 1977 11:54:19 -3715.072200 29.617807 BFGS: 1978 11:54:20 -3716.725660 29.400857 BFGS: 1979 11:54:22 -3718.368567 29.181676 BFGS: 1980 11:54:23 -3720.000719 28.960235 BFGS: 1981 11:54:24 -3721.622124 28.736456 BFGS: 1982 11:54:26 -3723.232566 28.519367 BFGS: 1983 11:54:27 -3724.831637 28.290685 BFGS: 1984 11:54:28 -3726.419893 28.059713 BFGS: 1985 11:54:30 -3727.996898 27.826472 BFGS: 1986 11:54:31 -3729.562453 27.590898 BFGS: 1987 11:54:32 -3731.116801 27.361386 BFGS: 1988 11:54:34 -3732.659432 27.121731 BFGS: 1989 11:54:35 -3734.190438 26.879045 BFGS: 1990 11:54:36 -3735.708909 26.643146 BFGS: 1991 11:54:38 -3737.214692 26.395521 BFGS: 1992 11:54:39 -3738.708446 26.145560 BFGS: 1993 11:54:40 -3740.189707 25.893218 BFGS: 1994 11:54:42 -3741.658389 25.638429 BFGS: 1995 11:54:43 -3743.114221 25.381860 BFGS: 1996 11:54:44 -3744.557580 25.121516 BFGS: 1997 11:54:46 -3745.987289 24.859447 BFGS: 1998 11:54:47 -3747.404082 24.594769 BFGS: 1999 11:54:49 -3748.807006 24.327876 BFGS: 2000 11:54:50 -3750.196644 24.058383 BFGS: 2001 11:54:52 -3751.572258 23.795422 BFGS: 2002 11:54:54 -3752.933754 23.521063 BFGS: 2003 11:54:55 -3754.281005 23.244629 BFGS: 2004 11:54:57 -3755.614856 22.965339 BFGS: 2005 11:54:59 -3756.933843 22.686034 BFGS: 2006 11:55:00 -3758.238593 22.403463 BFGS: 2007 11:55:02 -3759.529008 22.117259 BFGS: 2008 11:55:03 -3760.805188 21.830420 BFGS: 2009 11:55:05 -3762.066987 21.539112 BFGS: 2010 11:55:06 -3763.313787 21.254569 BFGS: 2011 11:55:08 -3764.546583 20.958286 BFGS: 2012 11:55:10 -3765.763075 20.662060 BFGS: 2013 11:55:11 -3766.966663 20.361370 BFGS: 2014 11:55:13 -3768.153814 20.059017 BFGS: 2015 11:55:15 -3769.326453 19.761143 BFGS: 2016 11:55:17 -3770.482652 19.462462 BFGS: 2017 11:55:19 -3771.622131 19.151679 BFGS: 2018 11:55:20 -3772.746061 18.843255 BFGS: 2019 11:55:21 -3773.853892 18.527767 BFGS: 2020 11:55:23 -3774.945815 18.209989 BFGS: 2021 11:55:24 -3776.021566 17.889798 BFGS: 2022 11:55:25 -3777.081114 17.567197 BFGS: 2023 11:55:26 -3778.124305 17.242250 BFGS: 2024 11:55:28 -3779.151183 16.914907 BFGS: 2025 11:55:29 -3780.161577 16.585273 BFGS: 2026 11:55:31 -3781.155597 16.253256 BFGS: 2027 11:55:33 -3782.133036 15.919003 BFGS: 2028 11:55:34 -3783.094284 15.584392 BFGS: 2029 11:55:36 -3784.039862 15.253887 BFGS: 2030 11:55:37 -3784.967481 14.912307 BFGS: 2031 11:55:39 -3785.879621 14.568434 BFGS: 2032 11:55:41 -3786.774564 14.223008 BFGS: 2033 11:55:43 -3787.654004 13.874701 BFGS: 2034 11:55:45 -3788.516333 13.525236 BFGS: 2035 11:55:46 -3789.363903 13.172335 BFGS: 2036 11:55:48 -3790.192782 12.819010 BFGS: 2037 11:55:50 -3791.008230 12.462099 BFGS: 2038 11:55:51 -3791.803377 12.105152 BFGS: 2039 11:55:53 -3792.587240 11.741918 BFGS: 2040 11:55:55 -3793.349222 11.390624 BFGS: 2041 11:55:57 -3794.101627 11.021235 BFGS: 2042 11:55:58 -3794.830040 10.666957 BFGS: 2043 11:56:00 -3795.551225 10.292727 BFGS: 2044 11:56:02 -3796.247517 9.925340 BFGS: 2045 11:56:03 -3796.936549 9.598275 BFGS: 2046 11:56:05 -3797.602643 9.949176 BFGS: 2047 11:56:07 -3798.259302 10.282556 BFGS: 2048 11:56:08 -3798.895675 10.632328 BFGS: 2049 11:56:10 -3799.520525 10.971316 BFGS: 2050 11:56:11 -3800.127368 11.320395 BFGS: 2051 11:56:12 -3800.721448 11.659506 BFGS: 2052 11:56:14 -3801.298865 12.009292 BFGS: 2053 11:56:15 -3801.863904 12.346437 BFGS: 2054 11:56:16 -3802.413036 12.690362 BFGS: 2055 11:56:18 -3802.948407 13.037964 BFGS: 2056 11:56:20 -3803.468773 13.381651 BFGS: 2057 11:56:21 -3803.975673 13.718988 BFGS: 2058 11:56:23 -3804.468371 14.057084 BFGS: 2059 11:56:25 -3804.946849 14.399337 BFGS: 2060 11:56:27 -3805.411017 14.747214 BFGS: 2061 11:56:29 -3805.860985 15.088430 BFGS: 2062 11:56:31 -3806.296920 15.435263 BFGS: 2063 11:56:33 -3806.718637 15.779361 BFGS: 2064 11:56:35 -3807.126611 16.113681 BFGS: 2065 11:56:37 -3807.520379 16.455474 BFGS: 2066 11:56:39 -3807.900198 16.784038 BFGS: 2067 11:56:42 -3808.265732 17.126530 BFGS: 2068 11:56:44 -3808.617733 17.462808 BFGS: 2069 11:56:46 -3808.954623 17.801194 BFGS: 2070 11:56:48 -3809.277832 18.134665 BFGS: 2071 11:56:50 -3809.586081 18.468529 BFGS: 2072 11:56:51 -3809.880467 18.798508 BFGS: 2073 11:56:54 -3810.159524 19.128172 BFGS: 2074 11:56:55 -3810.424517 19.452291 BFGS: 2075 11:56:57 -3810.674245 19.768513 BFGS: 2076 11:56:58 -3810.909525 20.092386 BFGS: 2077 11:56:59 -3811.129524 20.402892 BFGS: 2078 11:57:01 -3811.334779 20.720253 BFGS: 2079 11:57:02 -3811.524749 21.030028 BFGS: 2080 11:57:03 -3811.700161 21.340803 BFGS: 2081 11:57:05 -3811.860868 21.650597 BFGS: 2082 11:57:06 -3812.007782 21.960191 BFGS: 2083 11:57:07 -3812.142045 22.264240 BFGS: 2084 11:57:08 -3812.265696 22.579985 BFGS: 2085 11:57:10 -3812.384398 22.887595 BFGS: 2086 11:57:11 -3812.511107 23.222349 BFGS: 2087 11:57:12 -3812.685762 23.569470 BFGS: 2088 11:57:13 -3812.941739 23.843341 BFGS: 2089 11:57:14 -3813.219206 23.873066 BFGS: 2090 11:57:15 -3813.547316 23.782402 BFGS: 2091 11:57:16 -3813.795448 23.647444 BFGS: 2092 11:57:17 -3814.002808 23.509401 BFGS: 2093 11:57:18 -3814.179818 23.377204 BFGS: 2094 11:57:21 -3814.337022 23.259374 BFGS: 2095 11:57:23 -3814.475202 23.156448 BFGS: 2096 11:57:25 -3814.598050 23.071364 BFGS: 2097 11:57:27 -3814.706565 23.007804 BFGS: 2098 11:57:29 -3814.802607 22.967313 BFGS: 2099 11:57:32 -3814.886881 22.946615 BFGS: 2100 11:57:35 -3814.961308 22.970355 BFGS: 2101 11:57:38 -3815.026652 23.037575 BFGS: 2102 11:57:39 -3815.086295 23.189169 BFGS: 2103 11:57:41 -3815.136441 23.437496 BFGS: 2104 11:57:42 -3815.181875 23.751493 BFGS: 2105 11:57:44 -3815.226851 24.134401 BFGS: 2106 11:57:45 -3815.248895 24.322008 BFGS: 2107 11:57:47 -3815.261042 24.375763 BFGS: 2108 11:57:48 -3815.270327 24.402714 BFGS: 2109 11:57:50 -3815.279460 24.415069 BFGS: 2110 11:57:51 -3815.289611 24.449131 BFGS: 2111 11:57:52 -3815.295423 24.474823 BFGS: 2112 11:57:53 -3815.298167 24.502086 BFGS: 2113 11:57:54 -3815.299584 24.512420 BFGS: 2114 11:57:56 -3815.300455 24.524428 BFGS: 2115 11:57:57 -3815.301104 24.528986 BFGS: 2116 11:57:58 -3815.301612 24.526059 BFGS: 2117 11:57:59 -3815.301884 24.522241 BFGS: 2118 11:58:01 -3815.302061 24.518965 BFGS: 2119 11:58:02 -3815.302141 24.520263 BFGS: 2120 11:58:03 -3815.302171 24.520819 BFGS: 2121 11:58:05 -3815.302271 24.520979 BFGS: 2122 11:58:06 -3815.302326 24.521742 BFGS: 2123 11:58:07 -3815.302530 24.522331 BFGS: 2124 11:58:09 -3815.302928 24.523266 BFGS: 2125 11:58:10 -3815.304046 24.523310 BFGS: 2126 11:58:11 -3815.306872 24.523479 BFGS: 2127 11:58:13 -3815.314359 24.511429 BFGS: 2128 11:58:14 -3815.332188 24.493449 BFGS: 2129 11:58:15 -3815.384839 24.447960 BFGS: 2130 11:58:17 -3815.477915 24.380031 BFGS: 2131 11:58:18 -3815.634003 24.281696 BFGS: 2132 11:58:20 -3815.871644 24.147185 BFGS: 2133 11:58:21 -3816.206614 23.971537 BFGS: 2134 11:58:22 -3816.653862 23.749808 BFGS: 2135 11:58:24 -3817.228591 23.475377 BFGS: 2136 11:58:25 -3817.944825 23.146635 BFGS: 2137 11:58:27 -3818.818150 22.754809 BFGS: 2138 11:58:28 -3819.882881 22.285630 BFGS: 2139 11:58:29 -3821.160977 21.727909 BFGS: 2140 11:58:31 -3822.558307 21.122654 BFGS: 2141 11:58:32 -3823.979435 20.510400 BFGS: 2142 11:58:33 -3825.419166 19.894086 BFGS: 2143 11:58:34 -3826.874592 19.277875 BFGS: 2144 11:58:36 -3828.325199 18.654440 BFGS: 2145 11:58:37 -3829.781254 18.028564 BFGS: 2146 11:58:38 -3831.230867 17.402154 BFGS: 2147 11:58:40 -3832.668357 16.790523 BFGS: 2148 11:58:41 -3834.075524 16.164075 BFGS: 2149 11:58:42 -3835.469202 15.540906 BFGS: 2150 11:58:44 -3836.834026 14.919982 BFGS: 2151 11:58:45 -3838.166732 14.302050 BFGS: 2152 11:58:46 -3839.462386 13.687475 BFGS: 2153 11:58:47 -3840.717510 13.076723 BFGS: 2154 11:58:49 -3841.928964 12.470163 BFGS: 2155 11:58:50 -3843.094241 11.866778 BFGS: 2156 11:58:51 -3844.211228 11.276761 BFGS: 2157 11:58:53 -3845.275285 10.684062 BFGS: 2158 11:58:54 -3846.290383 10.097302 BFGS: 2159 11:58:55 -3847.252859 9.515714 BFGS: 2160 11:58:56 -3848.162119 8.939682 BFGS: 2161 11:58:58 -3849.017422 8.376017 BFGS: 2162 11:58:59 -3849.816150 7.821526 BFGS: 2163 11:59:00 -3850.557355 7.265979 BFGS: 2164 11:59:02 -3851.248929 6.720867 BFGS: 2165 11:59:03 -3851.885148 6.186224 BFGS: 2166 11:59:04 -3852.466799 5.655422 BFGS: 2167 11:59:05 -3852.995655 5.119692 BFGS: 2168 11:59:07 -3853.474753 4.590892 BFGS: 2169 11:59:08 -3853.902299 4.088547 BFGS: 2170 11:59:09 -3854.274487 3.579165 BFGS: 2171 11:59:11 -3854.599065 3.071496 BFGS: 2172 11:59:12 -3854.876330 2.576522 BFGS: 2173 11:59:13 -3855.102241 2.077759 BFGS: 2174 11:59:14 -3855.281693 1.584712 BFGS: 2175 11:59:16 -3855.413967 1.114165 BFGS: 2176 11:59:17 -3855.498994 0.635570 BFGS: 2177 11:59:18 -3855.539279 0.156291 BFGS: 2178 11:59:20 -3855.542547 0.026026 BFGS: 2179 11:59:21 -3855.542595 0.020914 BFGS: 2180 11:59:22 -3855.542709 0.015894 BFGS: 2181 11:59:24 -3855.542733 0.007163 BFGS: 2182 11:59:25 -3855.542741 0.001584 BFGS: 2183 11:59:26 -3855.542741 0.000318 BFGS: 2184 11:59:27 -3855.542741 0.000083 BFGS: 2185 11:59:29 -3855.542741 0.000024 BFGS: 2186 11:59:30 -3855.542741 0.000007 BFGS: 2187 11:59:31 -3855.542741 0.000002 BFGS: 2188 11:59:33 -3855.542741 0.000001 BFGS: 2189 11:59:34 -3855.542741 0.000000 BFGS: 2190 11:59:35 -3855.542741 0.000000 BFGS: 2191 11:59:36 -3855.542741 0.000000 BFGS: 2192 11:59:38 -3855.542741 0.000000 BFGS: 2193 11:59:39 -3855.542741 0.000000 BFGS: 2194 11:59:40 -3855.542741 0.000000 Minimization converged after 2194 steps. Maximum force component: 1.3051515240004902e-08 eV/Angstrom Maximum stress component: 1.565371607665226e-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', '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', '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', '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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.36875163 0.46783282 0.83236083] [0.63124837 0.53216718 0.83236083] [0.63124837 0.46783282 0.16763917] [0.36875163 0.53216718 0.16763917] [0.88124837 0.78216718 0.41763917] [0.61875163 0.71783282 0.41763917] [0.61875163 0.78216718 0.08236083] [0.88124837 0.71783282 0.08236083] [0.36875163 0.96783282 0.33236083] [0.63124837 0.03216718 0.33236083] [0.63124837 0.96783282 0.66763917] [0.36875163 0.03216718 0.66763917] [0.88124837 0.28216718 0.91763917] [0.61875163 0.21783282 0.91763917] [0.61875163 0.28216718 0.58236083] [0.88124837 0.21783282 0.58236083] [0.86875163 0.46783282 0.33236083] [0.13124837 0.53216718 0.33236083] [0.13124837 0.46783282 0.66763917] [0.86875163 0.53216718 0.66763917] [0.38124837 0.78216718 0.91763917] [0.11875163 0.71783282 0.91763917] [0.11875163 0.78216718 0.58236083] [0.38124837 0.71783282 0.58236083] [0.86875163 0.96783282 0.83236083] [0.13124837 0.03216718 0.83236083] [0.13124837 0.96783282 0.16763917] [0.86875163 0.03216718 0.16763917] [0.38124837 0.28216718 0.41763917] [0.11875163 0.21783282 0.41763917] [0.11875163 0.28216718 0.08236083] [0.38124837 0.21783282 0.08236083] [0.45566772 0.25553297 0.96143858] [0.54433228 0.74446703 0.96143858] [0.54433228 0.25553297 0.03856142] [0.45566772 0.74446703 0.03856142] [0.79433228 0.99446703 0.28856142] [0.70566772 0.50553297 0.28856142] [0.70566772 0.99446703 0.21143858] [0.79433228 0.50553297 0.21143858] [0.45566772 0.75553297 0.46143858] [0.54433228 0.24446703 0.46143858] [0.54433228 0.75553297 0.53856142] [0.45566772 0.24446703 0.53856142] [0.79433228 0.49446703 0.78856142] [0.70566772 0.00553297 0.78856142] [0.70566772 0.49446703 0.71143858] [0.79433228 0.00553297 0.71143858] [0.95566772 0.25553297 0.46143858] [0.04433228 0.74446703 0.46143858] [0.04433228 0.25553297 0.53856142] [0.95566772 0.74446703 0.53856142] [0.29433228 0.99446703 0.78856142] [0.20566772 0.50553297 0.78856142] [0.20566772 0.99446703 0.71143858] [0.29433228 0.50553297 0.71143858] [0.95566772 0.75553297 0.96143858] [0.04433228 0.24446703 0.96143858] [0.04433228 0.75553297 0.03856142] [0.95566772 0.24446703 0.03856142] [0.29433228 0.49446703 0.28856142] [0.20566772 0.00553297 0.28856142] [0.20566772 0.49446703 0.21143858] [0.29433228 0.00553297 0.21143858] [0.79374361 0.4983905 0.87728619] [0.20625639 0.5016095 0.87728619] [0.20625639 0.4983905 0.12271381] [0.79374361 0.5016095 0.12271381] [0.45625639 0.7516095 0.37271381] [0.04374361 0.7483905 0.37271381] [0.04374361 0.7516095 0.12728619] [0.45625639 0.7483905 0.12728619] [0.79374361 0.9983905 0.37728619] [0.20625639 0.0016095 0.37728619] [0.20625639 0.9983905 0.62271381] [0.79374361 0.0016095 0.62271381] [0.45625639 0.2516095 0.87271381] [0.04374361 0.2483905 0.87271381] [0.04374361 0.2516095 0.62728619] [0.45625639 0.2483905 0.62728619] [0.29374361 0.4983905 0.37728619] [0.70625639 0.5016095 0.37728619] [0.70625639 0.4983905 0.62271381] [0.29374361 0.5016095 0.62271381] [0.95625639 0.7516095 0.87271381] [0.54374361 0.7483905 0.87271381] [0.54374361 0.7516095 0.62728619] [0.95625639 0.7483905 0.62728619] [0.29374361 0.9983905 0.87728619] [0.70625639 0.0016095 0.87728619] [0.70625639 0.9983905 0.12271381] [0.29374361 0.0016095 0.12271381] [0.95625639 0.2516095 0.37271381] [0.54374361 0.2483905 0.37271381] [0.54374361 0.2516095 0.12728619] [0.95625639 0.2483905 0.12728619] [0.79508958 0.0227564 0.04415722] [0.20491042 0.9772436 0.04415722] [0.20491042 0.0227564 0.95584278] [0.79508958 0.9772436 0.95584278] [0.45491042 0.2272436 0.20584278] [0.04508958 0.2727564 0.20584278] [0.04508958 0.2272436 0.29415722] [0.45491042 0.2727564 0.29415722] [0.79508958 0.5227564 0.54415722] [0.20491042 0.4772436 0.54415722] [0.20491042 0.5227564 0.45584278] [0.79508958 0.4772436 0.45584278] [0.45491042 0.7272436 0.70584278] [0.04508958 0.7727564 0.70584278] [0.04508958 0.7272436 0.79415722] [0.45491042 0.7727564 0.79415722] [0.29508958 0.0227564 0.54415722] [0.70491042 0.9772436 0.54415722] [0.70491042 0.0227564 0.45584278] [0.29508958 0.9772436 0.45584278] [0.95491042 0.2272436 0.70584278] [0.54508958 0.2727564 0.70584278] [0.54508958 0.2272436 0.79415722] [0.95491042 0.2727564 0.79415722] [0.29508958 0.5227564 0.04415722] [0.70491042 0.4772436 0.04415722] [0.70491042 0.5227564 0.95584278] [0.29508958 0.4772436 0.95584278] [0.95491042 0.7272436 0.20584278] [0.54508958 0.7727564 0.20584278] [0.54508958 0.7272436 0.29415722] [0.95491042 0.7727564 0.29415722]] cellpar = Cell([19.734691968643585, 2.0393947414855917, 22.529219022010306]) forces = [[ 1.38645487e-09 -2.12511756e-09 1.55292162e-10] [-1.38645487e-09 2.12511756e-09 1.55292162e-10] [-1.38645487e-09 -2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 2.12511756e-09 -1.55292162e-10] [-1.38645487e-09 2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 -2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 2.12511756e-09 1.55292162e-10] [-1.38645487e-09 -2.12511756e-09 1.55292162e-10] [ 1.38645487e-09 -2.12511756e-09 1.55292162e-10] [-1.38645487e-09 2.12511756e-09 1.55292162e-10] [-1.38645487e-09 -2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 2.12511756e-09 -1.55292162e-10] [-1.38645487e-09 2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 -2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 2.12511756e-09 1.55292162e-10] [-1.38645487e-09 -2.12511756e-09 1.55292162e-10] [ 1.38645487e-09 -2.12511756e-09 1.55292162e-10] [-1.38645487e-09 2.12511756e-09 1.55292162e-10] [-1.38645487e-09 -2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 2.12511756e-09 -1.55292162e-10] [-1.38645487e-09 2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 -2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 2.12511756e-09 1.55292162e-10] [-1.38645487e-09 -2.12511756e-09 1.55292162e-10] [ 1.38645487e-09 -2.12511756e-09 1.55292162e-10] [-1.38645487e-09 2.12511756e-09 1.55292162e-10] [-1.38645487e-09 -2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 2.12511756e-09 -1.55292162e-10] [-1.38645487e-09 2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 -2.12511756e-09 -1.55292162e-10] [ 1.38645487e-09 2.12511756e-09 1.55292162e-10] [-1.38645487e-09 -2.12511756e-09 1.55292162e-10] [ 3.05351475e-09 2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 -2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 -2.30719133e-10 3.30677245e-09] [-3.05351475e-09 -2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 -2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 2.30719133e-10 -3.30677245e-09] [ 3.05351475e-09 2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 -2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 -2.30719133e-10 3.30677245e-09] [-3.05351475e-09 -2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 -2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 2.30719133e-10 -3.30677245e-09] [ 3.05351475e-09 2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 -2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 -2.30719133e-10 3.30677245e-09] [-3.05351475e-09 -2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 -2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 2.30719133e-10 -3.30677245e-09] [ 3.05351475e-09 2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 -2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 -2.30719133e-10 3.30677245e-09] [-3.05351475e-09 -2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 2.30719133e-10 3.30677245e-09] [ 3.05351475e-09 -2.30719133e-10 -3.30677245e-09] [-3.05351475e-09 2.30719133e-10 -3.30677245e-09] [-2.74272439e-09 2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 -2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 -2.05765202e-10 -3.76799071e-09] [ 2.74272439e-09 -2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 -2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 2.05765202e-10 3.76799071e-09] [-2.74272439e-09 2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 -2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 -2.05765202e-10 -3.76799071e-09] [ 2.74272439e-09 -2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 -2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 2.05765202e-10 3.76799071e-09] [-2.74272439e-09 2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 -2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 -2.05765202e-10 -3.76799071e-09] [ 2.74272439e-09 -2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 -2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 2.05765202e-10 3.76799071e-09] [-2.74272439e-09 2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 -2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 -2.05765202e-10 -3.76799071e-09] [ 2.74272439e-09 -2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 2.05765202e-10 -3.76799071e-09] [-2.74272439e-09 -2.05765202e-10 3.76799071e-09] [ 2.74272439e-09 2.05765202e-10 3.76799071e-09] [ 1.06520634e-09 -1.37964319e-10 1.30515152e-08] [-1.06520634e-09 1.37964319e-10 1.30515152e-08] [-1.06520634e-09 -1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 1.37964319e-10 -1.30515152e-08] [-1.06520634e-09 1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 -1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 1.37964319e-10 1.30515152e-08] [-1.06520634e-09 -1.37964319e-10 1.30515152e-08] [ 1.06520634e-09 -1.37964319e-10 1.30515152e-08] [-1.06520634e-09 1.37964319e-10 1.30515152e-08] [-1.06520634e-09 -1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 1.37964319e-10 -1.30515152e-08] [-1.06520634e-09 1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 -1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 1.37964319e-10 1.30515152e-08] [-1.06520634e-09 -1.37964319e-10 1.30515152e-08] [ 1.06520634e-09 -1.37964319e-10 1.30515152e-08] [-1.06520634e-09 1.37964319e-10 1.30515152e-08] [-1.06520634e-09 -1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 1.37964319e-10 -1.30515152e-08] [-1.06520634e-09 1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 -1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 1.37964319e-10 1.30515152e-08] [-1.06520634e-09 -1.37964319e-10 1.30515152e-08] [ 1.06520634e-09 -1.37964319e-10 1.30515152e-08] [-1.06520634e-09 1.37964319e-10 1.30515152e-08] [-1.06520634e-09 -1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 1.37964319e-10 -1.30515152e-08] [-1.06520634e-09 1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 -1.37964319e-10 -1.30515152e-08] [ 1.06520634e-09 1.37964319e-10 1.30515152e-08] [-1.06520634e-09 -1.37964319e-10 1.30515152e-08]] stress = [-1.56537161e-10 6.78171115e-11 9.26336419e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -30.12142766692656 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.66870029 0.77167387 0.67449586] [0.58586129 0.3395873 0.05003906] [0.63819146 0.42947532 0.12059664] [0.70986836 0.34314385 0.9949365 ]] spacegroup = 70 cell = [[12.3489, 0, 0], [0, 9.6149, 0], [0, 0, 25.0129]] ========================================= Step Time Energy fmax BFGS: 0 11:59:56 -865.921893 6.913048 BFGS: 1 11:59:58 -881.106497 5.634684 BFGS: 2 12:00:00 -883.353648 6.028011 BFGS: 3 12:00:02 -885.073856 6.251292 BFGS: 4 12:00:04 -886.703007 6.433168 BFGS: 5 12:00:05 -888.323280 6.582865 BFGS: 6 12:00:07 -889.950782 6.726651 BFGS: 7 12:00:09 -891.583732 6.868086 BFGS: 8 12:00:11 -893.218751 7.010233 BFGS: 9 12:00:12 -894.853524 7.153344 BFGS: 10 12:00:14 -896.486023 7.297391 BFGS: 11 12:00:16 -898.114511 7.442140 BFGS: 12 12:00:18 -899.738397 7.587775 BFGS: 13 12:00:20 -901.358569 7.733118 BFGS: 14 12:00:21 -902.972881 7.878933 BFGS: 15 12:00:22 -904.582217 8.024473 BFGS: 16 12:00:24 -906.166905 8.174565 BFGS: 17 12:00:25 -907.738127 8.309610 BFGS: 18 12:00:27 -909.242138 8.484124 BFGS: 19 12:00:29 -910.773690 8.631931 BFGS: 20 12:00:31 -912.329674 8.761994 BFGS: 21 12:00:33 -913.917655 8.883631 BFGS: 22 12:00:35 -915.550700 8.998726 BFGS: 23 12:00:37 -917.252560 9.112215 BFGS: 24 12:00:39 -919.054921 9.215251 BFGS: 25 12:00:43 -921.004963 9.316068 BFGS: 26 12:00:45 -923.165080 9.403345 BFGS: 27 12:00:48 -925.608953 9.477958 BFGS: 28 12:00:51 -928.425020 9.535118 BFGS: 29 12:00:55 -931.708125 9.566176 BFGS: 30 12:00:57 -935.550599 9.557273 BFGS: 31 12:01:00 -940.019191 9.483319 BFGS: 32 12:01:03 -945.091799 9.316422 BFGS: 33 12:01:07 -950.514945 9.020270 BFGS: 34 12:01:10 -955.390952 8.670814 BFGS: 35 12:01:14 -958.859632 8.476587 BFGS: 36 12:01:17 -961.607103 8.660926 BFGS: 37 12:01:20 -964.080006 8.835960 BFGS: 38 12:01:23 -966.460079 9.006504 BFGS: 39 12:01:26 -968.812926 9.170395 BFGS: 40 12:01:28 -971.177543 9.329064 BFGS: 41 12:01:34 -973.567495 9.484559 BFGS: 42 12:01:37 -975.978445 9.638150 BFGS: 43 12:01:40 -978.388318 9.789698 BFGS: 44 12:01:41 -980.784788 9.941102 BFGS: 45 12:01:43 -983.165641 10.092014 BFGS: 46 12:01:45 -985.533939 10.243972 BFGS: 47 12:01:47 -987.898559 10.393017 BFGS: 48 12:01:48 -990.273608 10.540792 BFGS: 49 12:01:50 -992.671741 10.687921 BFGS: 50 12:01:51 -995.116632 10.834679 BFGS: 51 12:01:52 -997.634329 10.981917 BFGS: 52 12:01:55 -1000.262655 11.130489 BFGS: 53 12:01:58 -1003.050114 11.598539 BFGS: 54 12:02:00 -1006.061659 12.126410 BFGS: 55 12:02:01 -1009.390775 12.683522 BFGS: 56 12:02:03 -1013.160196 13.278939 BFGS: 57 12:02:05 -1017.520522 13.911256 BFGS: 58 12:02:07 -1022.675858 14.576952 BFGS: 59 12:02:08 -1028.855531 15.246108 BFGS: 60 12:02:11 -1036.374460 15.886251 BFGS: 61 12:02:14 -1045.636553 16.449135 BFGS: 62 12:02:17 -1057.159369 16.886856 BFGS: 63 12:02:22 -1071.607474 17.160488 BFGS: 64 12:02:24 -1089.774872 17.250189 BFGS: 65 12:02:27 -1112.517888 17.160097 BFGS: 66 12:02:29 -1140.602102 16.912030 BFGS: 67 12:02:32 -1174.398596 16.560261 BFGS: 68 12:02:36 -1211.713519 16.158272 BFGS: 69 12:02:38 -1250.972176 15.746557 BFGS: 70 12:02:41 -1290.217465 15.751767 BFGS: 71 12:02:45 -1325.838691 15.286102 BFGS: 72 12:02:48 -1355.407425 14.384937 BFGS: 73 12:02:51 -1376.962927 14.005990 BFGS: 74 12:02:54 -1393.417885 13.619459 BFGS: 75 12:02:57 -1407.910753 13.275377 BFGS: 76 12:03:02 -1421.755195 12.927073 BFGS: 77 12:03:04 -1435.498535 12.574705 BFGS: 78 12:03:06 -1448.800893 12.157777 BFGS: 79 12:03:09 -1461.733056 11.705905 BFGS: 80 12:03:11 -1473.016477 12.646349 BFGS: 81 12:03:12 -1483.622646 13.468797 BFGS: 82 12:03:14 -1492.442577 14.131009 BFGS: 83 12:03:16 -1500.880550 14.632465 BFGS: 84 12:03:18 -1508.779176 15.114688 BFGS: 85 12:03:21 -1516.702229 15.398024 BFGS: 86 12:03:22 -1524.811377 15.746240 BFGS: 87 12:03:24 -1533.107944 15.772832 BFGS: 88 12:03:26 -1541.687794 15.947654 BFGS: 89 12:03:27 -1550.428923 15.733198 BFGS: 90 12:03:29 -1559.375093 15.558009 BFGS: 91 12:03:31 -1568.380780 15.059384 BFGS: 92 12:03:32 -1577.366978 14.844166 BFGS: 93 12:03:34 -1586.210716 14.499596 BFGS: 94 12:03:36 -1594.858917 14.069772 BFGS: 95 12:03:38 -1603.366194 13.530696 BFGS: 96 12:03:40 -1611.792485 13.053554 BFGS: 97 12:03:42 -1620.252324 12.591913 BFGS: 98 12:03:45 -1628.753564 12.204866 BFGS: 99 12:03:47 -1637.258907 11.906210 BFGS: 100 12:03:50 -1645.728125 11.758314 BFGS: 101 12:03:52 -1654.081303 11.820258 BFGS: 102 12:03:54 -1662.251019 12.100120 BFGS: 103 12:03:56 -1670.159133 12.537996 BFGS: 104 12:03:58 -1677.717657 13.059039 BFGS: 105 12:03:59 -1684.837276 13.574291 BFGS: 106 12:04:03 -1691.398102 14.001299 BFGS: 107 12:04:06 -1697.268440 14.280872 BFGS: 108 12:04:09 -1702.346644 14.399762 BFGS: 109 12:04:11 -1706.623707 14.401024 BFGS: 110 12:04:13 -1710.194130 14.329215 BFGS: 111 12:04:15 -1713.227147 14.254491 BFGS: 112 12:04:17 -1715.873175 14.171009 BFGS: 113 12:04:19 -1718.267361 14.116555 BFGS: 114 12:04:21 -1720.485640 14.051670 BFGS: 115 12:04:23 -1722.588862 14.020485 BFGS: 116 12:04:25 -1724.601026 13.960229 BFGS: 117 12:04:28 -1726.551871 13.941557 BFGS: 118 12:04:29 -1728.439475 13.878841 BFGS: 119 12:04:30 -1730.290499 13.869425 BFGS: 120 12:04:32 -1732.091512 13.805623 BFGS: 121 12:04:33 -1733.867067 13.796395 BFGS: 122 12:04:34 -1735.601587 13.740411 BFGS: 123 12:04:35 -1737.313926 13.723777 BFGS: 124 12:04:36 -1738.993539 13.681502 BFGS: 125 12:04:37 -1740.648590 13.656081 BFGS: 126 12:04:38 -1742.278267 13.620360 BFGS: 127 12:04:39 -1743.887877 13.594908 BFGS: 128 12:04:40 -1745.475770 13.563937 BFGS: 129 12:04:41 -1747.045902 13.539358 BFGS: 130 12:04:42 -1748.597880 13.512560 BFGS: 131 12:04:43 -1750.136714 13.490031 BFGS: 132 12:04:44 -1751.647273 13.467650 BFGS: 133 12:04:45 -1753.148973 13.446704 BFGS: 134 12:04:46 -1754.637314 13.430222 BFGS: 135 12:04:47 -1756.117691 13.415020 BFGS: 136 12:04:49 -1757.590152 13.401458 BFGS: 137 12:04:50 -1759.055816 13.386972 BFGS: 138 12:04:51 -1760.515306 13.378748 BFGS: 139 12:04:52 -1761.970122 13.370503 BFGS: 140 12:04:53 -1763.423893 13.365857 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-3654.192818 18.979643 BFGS: 1814 12:42:27 -3656.070675 18.611939 BFGS: 1815 12:42:28 -3657.848344 18.232586 BFGS: 1816 12:42:29 -3659.671610 17.832199 BFGS: 1817 12:42:30 -3661.372284 17.441493 BFGS: 1818 12:42:31 -3663.156672 17.034816 BFGS: 1819 12:42:33 -3664.740257 16.628311 BFGS: 1820 12:42:34 -3666.488487 16.173608 BFGS: 1821 12:42:35 -3668.008124 15.745628 BFGS: 1822 12:42:36 -3669.671386 15.279503 BFGS: 1823 12:42:37 -3671.153615 14.843348 BFGS: 1824 12:42:38 -3672.703048 14.358234 BFGS: 1825 12:42:39 -3674.155104 13.889185 BFGS: 1826 12:42:40 -3675.620313 13.406957 BFGS: 1827 12:42:41 -3677.008826 12.914028 BFGS: 1828 12:42:42 -3678.408026 12.398088 BFGS: 1829 12:42:43 -3679.747689 11.881359 BFGS: 1830 12:42:44 -3681.082352 11.343057 BFGS: 1831 12:42:45 -3682.374154 10.798541 BFGS: 1832 12:42:46 -3683.652132 10.247635 BFGS: 1833 12:42:47 -3684.885801 9.694060 BFGS: 1834 12:42:48 -3686.105711 9.115214 BFGS: 1835 12:42:49 -3687.289585 8.529507 BFGS: 1836 12:42:50 -3688.458494 7.931180 BFGS: 1837 12:42:51 -3689.592372 7.580715 BFGS: 1838 12:42:52 -3690.705252 7.387579 BFGS: 1839 12:42:53 -3691.783326 7.192979 BFGS: 1840 12:42:54 -3692.852874 7.000099 BFGS: 1841 12:42:55 -3693.898285 6.807657 BFGS: 1842 12:42:56 -3694.925938 6.620007 BFGS: 1843 12:42:57 -3695.934611 6.431633 BFGS: 1844 12:42:58 -3696.931153 6.248437 BFGS: 1845 12:42:59 -3697.905876 6.065067 BFGS: 1846 12:43:00 -3698.872968 5.890570 BFGS: 1847 12:43:02 -3699.817125 5.713924 BFGS: 1848 12:43:03 -3700.753209 5.541522 BFGS: 1849 12:43:04 -3701.675413 5.368810 BFGS: 1850 12:43:05 -3702.596247 5.200742 BFGS: 1851 12:43:06 -3703.492990 5.034695 BFGS: 1852 12:43:07 -3704.398738 4.870223 BFGS: 1853 12:43:08 -3705.270440 4.711577 BFGS: 1854 12:43:09 -3706.167084 4.549154 BFGS: 1855 12:43:10 -3707.005332 4.559311 BFGS: 1856 12:43:11 -3707.895680 5.213351 BFGS: 1857 12:43:12 -3708.693492 5.881890 BFGS: 1858 12:43:13 -3709.556221 6.559213 BFGS: 1859 12:43:14 -3710.387661 7.230732 BFGS: 1860 12:43:15 -3711.233700 7.900102 BFGS: 1861 12:43:16 -3712.064743 8.558647 BFGS: 1862 12:43:17 -3712.884597 9.210198 BFGS: 1863 12:43:18 -3713.689462 9.851339 BFGS: 1864 12:43:19 -3714.486183 10.496852 BFGS: 1865 12:43:20 -3715.286471 11.148855 BFGS: 1866 12:43:21 -3716.094833 11.798803 BFGS: 1867 12:43:22 -3716.904718 12.448958 BFGS: 1868 12:43:23 -3717.714322 13.097248 BFGS: 1869 12:43:24 -3718.523830 13.733435 BFGS: 1870 12:43:25 -3719.315570 14.376115 BFGS: 1871 12:43:26 -3720.117221 15.007625 BFGS: 1872 12:43:27 -3720.913104 15.649534 BFGS: 1873 12:43:28 -3721.722678 16.293444 BFGS: 1874 12:43:29 -3722.543205 16.928523 BFGS: 1875 12:43:30 -3723.367471 17.569278 BFGS: 1876 12:43:31 -3724.201344 18.222238 BFGS: 1877 12:43:32 -3725.062758 18.883589 BFGS: 1878 12:43:33 -3725.958408 19.542111 BFGS: 1879 12:43:34 -3726.879633 20.227601 BFGS: 1880 12:43:35 -3727.853665 20.929665 BFGS: 1881 12:43:36 -3728.878109 21.653503 BFGS: 1882 12:43:37 -3729.966507 22.400274 BFGS: 1883 12:43:38 -3731.104286 23.162715 BFGS: 1884 12:43:39 -3732.298441 23.958895 BFGS: 1885 12:43:40 -3733.436530 24.722940 BFGS: 1886 12:43:41 -3734.525500 25.443238 BFGS: 1887 12:43:42 -3735.582203 26.165271 BFGS: 1888 12:43:43 -3736.630148 26.858214 BFGS: 1889 12:43:44 -3737.660755 27.578335 BFGS: 1890 12:43:45 -3738.688305 28.277819 BFGS: 1891 12:43:46 -3739.716003 29.025606 BFGS: 1892 12:43:47 -3740.750865 29.753788 BFGS: 1893 12:43:48 -3741.784068 30.541270 BFGS: 1894 12:43:49 -3742.830209 31.311703 BFGS: 1895 12:43:50 -3743.868201 32.124928 BFGS: 1896 12:43:51 -3744.905425 32.919774 BFGS: 1897 12:43:52 -3745.929308 33.745079 BFGS: 1898 12:43:53 -3746.948374 34.556247 BFGS: 1899 12:43:54 -3747.954249 35.382782 BFGS: 1900 12:43:55 -3748.947548 36.210101 BFGS: 1901 12:43:56 -3749.926539 37.050383 BFGS: 1902 12:43:56 -3750.899926 37.882210 BFGS: 1903 12:43:57 -3751.858729 38.712144 BFGS: 1904 12:43:58 -3752.806464 39.533657 BFGS: 1905 12:43:59 -3753.752057 40.378416 BFGS: 1906 12:44:00 -3754.682553 41.215711 BFGS: 1907 12:44:01 -3755.610923 42.066941 BFGS: 1908 12:44:02 -3756.532862 42.903424 BFGS: 1909 12:44:03 -3757.452973 43.759024 BFGS: 1910 12:44:04 -3758.371350 44.605308 BFGS: 1911 12:44:05 -3759.290813 45.466166 BFGS: 1912 12:44:06 -3760.213643 46.295673 BFGS: 1913 12:44:07 -3761.136245 47.170312 BFGS: 1914 12:44:08 -3762.073269 48.028348 BFGS: 1915 12:44:09 -3763.005652 48.908328 BFGS: 1916 12:44:10 -3763.962866 49.752333 BFGS: 1917 12:44:11 -3764.905993 50.638640 BFGS: 1918 12:44:12 -3765.890672 51.478655 BFGS: 1919 12:44:14 -3766.843655 52.365689 BFGS: 1920 12:44:15 -3767.857408 53.208818 BFGS: 1921 12:44:16 -3768.839547 54.091500 BFGS: 1922 12:44:17 -3769.883971 54.931008 BFGS: 1923 12:44:18 -3770.897981 55.802232 BFGS: 1924 12:44:19 -3771.979871 56.627076 BFGS: 1925 12:44:21 -3773.039186 57.477252 BFGS: 1926 12:44:22 -3774.169759 58.305972 BFGS: 1927 12:44:23 -3775.283307 59.138653 BFGS: 1928 12:44:24 -3776.470223 59.956702 BFGS: 1929 12:44:25 -3777.650733 60.775289 BFGS: 1930 12:44:26 -3778.919970 61.575715 BFGS: 1931 12:44:27 -3780.181613 62.358659 BFGS: 1932 12:44:29 -3781.524561 63.122977 BFGS: 1933 12:44:30 -3782.879254 63.876688 BFGS: 1934 12:44:31 -3784.349224 64.623320 BFGS: 1935 12:44:32 -3785.847128 65.346820 BFGS: 1936 12:44:33 -3787.453684 66.036097 BFGS: 1937 12:44:33 -3789.117672 66.709616 BFGS: 1938 12:44:34 -3790.842577 67.304530 BFGS: 1939 12:44:35 -3792.684582 67.889272 BFGS: 1940 12:44:36 -3794.555100 68.376852 BFGS: 1941 12:44:40 -3796.590894 68.870625 BFGS: 1942 12:44:41 -3798.622647 69.195482 BFGS: 1943 12:44:42 -3800.932457 69.573758 BFGS: 1944 12:44:44 -3803.128342 69.688036 BFGS: 1945 12:44:45 -3805.863012 69.989679 BFGS: 1946 12:44:46 -3808.222570 69.817654 BFGS: 1947 12:44:48 -3811.379155 70.009550 BFGS: 1948 12:44:50 -3814.054107 69.541834 BFGS: 1949 12:44:53 -3818.239894 69.370253 BFGS: 1950 12:44:55 -3821.471774 68.594151 BFGS: 1951 12:44:56 -3825.168796 67.998657 BFGS: 1952 12:44:58 -3829.195129 66.868513 BFGS: 1953 12:44:59 -3832.449880 66.074248 BFGS: 1954 12:45:00 -3835.926573 64.970542 BFGS: 1955 12:45:01 -3838.869026 64.109523 BFGS: 1956 12:45:02 -3842.036508 63.061625 BFGS: 1957 12:45:03 -3844.797726 62.164972 BFGS: 1958 12:45:04 -3847.807224 61.170162 BFGS: 1959 12:45:05 -3850.482967 60.253374 BFGS: 1960 12:45:06 -3853.383707 59.279835 BFGS: 1961 12:45:07 -3856.077838 58.338275 BFGS: 1962 12:45:08 -3858.863558 57.385001 BFGS: 1963 12:45:09 -3861.561690 56.445045 BFGS: 1964 12:45:10 -3864.294426 55.495497 BFGS: 1965 12:45:11 -3866.998997 54.555998 BFGS: 1966 12:45:12 -3869.722445 53.586824 BFGS: 1967 12:45:13 -3872.404878 52.644042 BFGS: 1968 12:45:14 -3875.098209 51.679450 BFGS: 1969 12:45:15 -3877.764822 50.731768 BFGS: 1970 12:45:16 -3880.434838 49.765916 BFGS: 1971 12:45:17 -3883.078229 48.814835 BFGS: 1972 12:45:18 -3885.719466 47.848109 BFGS: 1973 12:45:19 -3888.331770 46.895072 BFGS: 1974 12:45:20 -3890.936529 45.928686 BFGS: 1975 12:45:22 -3893.509323 44.975330 BFGS: 1976 12:45:23 -3896.069221 44.010792 BFGS: 1977 12:45:24 -3898.593971 43.058854 BFGS: 1978 12:45:25 -3901.100594 42.097816 BFGS: 1979 12:45:26 -3903.569042 41.156322 BFGS: 1980 12:45:27 -3906.020845 40.194792 BFGS: 1981 12:45:28 -3908.423795 39.252491 BFGS: 1982 12:45:29 -3910.801762 38.301694 BFGS: 1983 12:45:30 -3913.133592 37.365891 BFGS: 1984 12:45:31 -3915.435495 36.424304 BFGS: 1985 12:45:32 -3917.690002 35.496657 BFGS: 1986 12:45:33 -3919.910570 34.571281 BFGS: 1987 12:45:34 -3922.090091 33.645393 BFGS: 1988 12:45:35 -3924.222845 32.728737 BFGS: 1989 12:45:36 -3926.310563 31.819295 BFGS: 1990 12:45:37 -3928.340530 30.925085 BFGS: 1991 12:45:38 -3930.338330 30.026630 BFGS: 1992 12:45:39 -3932.283882 29.141075 BFGS: 1993 12:45:40 -3934.187087 28.257617 BFGS: 1994 12:45:41 -3936.039283 27.389012 BFGS: 1995 12:45:42 -3937.838699 26.529654 BFGS: 1996 12:45:43 -3939.595656 25.672249 BFGS: 1997 12:45:45 -3941.301685 24.827434 BFGS: 1998 12:45:45 -3942.962471 23.987306 BFGS: 1999 12:45:46 -3944.572659 23.159684 BFGS: 2000 12:45:47 -3946.136569 22.347677 BFGS: 2001 12:45:47 -3947.647814 21.547557 BFGS: 2002 12:45:48 -3949.118003 20.745509 BFGS: 2003 12:45:50 -3950.537030 19.959449 BFGS: 2004 12:45:50 -3951.904827 19.186818 BFGS: 2005 12:45:51 -3953.229589 18.422932 BFGS: 2006 12:45:51 -3954.507764 17.671289 BFGS: 2007 12:45:53 -3955.742290 16.930078 BFGS: 2008 12:45:54 -3956.931917 16.202125 BFGS: 2009 12:45:55 -3958.078653 15.486232 BFGS: 2010 12:45:57 -3959.182485 14.784286 BFGS: 2011 12:45:58 -3960.245008 14.095770 BFGS: 2012 12:45:59 -3961.266842 13.422012 BFGS: 2013 12:46:00 -3962.249463 12.773914 BFGS: 2014 12:46:01 -3963.196126 12.123592 BFGS: 2015 12:46:02 -3964.105142 11.496931 BFGS: 2016 12:46:03 -3964.978650 10.890211 BFGS: 2017 12:46:04 -3965.820148 10.290086 BFGS: 2018 12:46:05 -3966.626987 9.714195 BFGS: 2019 12:46:06 -3967.402682 9.154631 BFGS: 2020 12:46:07 -3968.148326 8.616406 BFGS: 2021 12:46:08 -3968.866190 8.096443 BFGS: 2022 12:46:09 -3969.557520 8.067750 BFGS: 2023 12:46:10 -3970.224344 8.226215 BFGS: 2024 12:46:11 -3970.868194 8.388672 BFGS: 2025 12:46:12 -3971.490908 8.542908 BFGS: 2026 12:46:14 -3972.093989 8.695684 BFGS: 2027 12:46:15 -3972.678916 8.846998 BFGS: 2028 12:46:16 -3973.247331 8.997246 BFGS: 2029 12:46:17 -3973.800602 9.146640 BFGS: 2030 12:46:18 -3974.340240 9.295536 BFGS: 2031 12:46:20 -3974.867775 9.443978 BFGS: 2032 12:46:22 -3975.382418 9.593657 BFGS: 2033 12:46:23 -3975.888732 9.742230 BFGS: 2034 12:46:25 -3976.386427 9.892003 BFGS: 2035 12:46:26 -3976.875175 10.042054 BFGS: 2036 12:46:27 -3977.357421 10.192701 BFGS: 2037 12:46:28 -3977.833619 10.347524 BFGS: 2038 12:46:29 -3978.303685 10.501115 BFGS: 2039 12:46:30 -3978.769195 10.656572 BFGS: 2040 12:46:31 -3979.229216 10.819038 BFGS: 2041 12:46:34 -3979.682641 10.977447 BFGS: 2042 12:46:35 -3980.135776 11.143449 BFGS: 2043 12:46:36 -3980.583514 11.304717 BFGS: 2044 12:46:37 -3981.030628 11.467182 BFGS: 2045 12:46:38 -3981.476171 11.632049 BFGS: 2046 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-3992.601371 15.930461 BFGS: 2070 12:47:10 -3993.096521 16.098573 BFGS: 2071 12:47:11 -3993.611846 16.248078 BFGS: 2072 12:47:12 -3994.126786 16.404919 BFGS: 2073 12:47:13 -3994.661767 16.539415 BFGS: 2074 12:47:14 -3995.201517 16.668826 BFGS: 2075 12:47:16 -3995.762974 16.780439 BFGS: 2076 12:47:17 -3996.328014 16.884464 BFGS: 2077 12:47:18 -3996.905216 16.973713 BFGS: 2078 12:47:19 -3997.491927 17.051198 BFGS: 2079 12:47:20 -3998.088011 17.115467 BFGS: 2080 12:47:22 -3998.691437 17.169317 BFGS: 2081 12:47:23 -3999.301232 17.210684 BFGS: 2082 12:47:24 -3999.916132 17.242777 BFGS: 2083 12:47:27 -4000.536327 17.264081 BFGS: 2084 12:47:28 -4001.160947 17.276356 BFGS: 2085 12:47:29 -4001.789551 17.279496 BFGS: 2086 12:47:30 -4002.422911 17.273954 BFGS: 2087 12:47:31 -4003.057607 17.260642 BFGS: 2088 12:47:32 -4003.695734 17.244929 BFGS: 2089 12:47:33 -4004.331091 17.218434 BFGS: 2090 12:47:34 -4004.976702 17.181954 BFGS: 2091 12:47:35 -4005.621314 17.138982 BFGS: 2092 12:47:36 -4006.265114 17.092169 BFGS: 2093 12:47:37 -4006.911349 17.036835 BFGS: 2094 12:47:38 -4007.553597 16.981403 BFGS: 2095 12:47:39 -4008.207448 16.911139 BFGS: 2096 12:47:40 -4008.846238 16.847975 BFGS: 2097 12:47:41 -4009.506046 16.763074 BFGS: 2098 12:47:42 -4010.138488 16.696010 BFGS: 2099 12:47:43 -4010.810822 16.592022 BFGS: 2100 12:47:44 -4011.438655 16.521150 BFGS: 2101 12:47:45 -4012.115366 16.405463 BFGS: 2102 12:47:47 -4012.748812 16.321798 BFGS: 2103 12:47:48 -4013.421718 16.201274 BFGS: 2104 12:47:49 -4014.062922 16.110274 BFGS: 2105 12:47:50 -4014.727404 15.988447 BFGS: 2106 12:47:51 -4015.376135 15.876290 BFGS: 2107 12:47:52 -4016.039100 15.748109 BFGS: 2108 12:47:53 -4016.684167 15.630909 BFGS: 2109 12:47:54 -4017.343829 15.498225 BFGS: 2110 12:47:55 -4017.985661 15.376043 BFGS: 2111 12:47:56 -4018.644741 15.235088 BFGS: 2112 12:47:57 -4019.280581 15.114229 BFGS: 2113 12:47:58 -4019.940789 14.965063 BFGS: 2114 12:47:59 -4020.572474 14.844019 BFGS: 2115 12:48:00 -4021.229498 14.695415 BFGS: 2116 12:48:01 -4021.857683 14.563112 BFGS: 2117 12:48:02 -4022.516460 14.400098 BFGS: 2118 12:48:03 -4023.140286 14.265699 BFGS: 2119 12:48:05 -4023.792335 14.100544 BFGS: 2120 12:48:07 -4024.418826 13.954835 BFGS: 2121 12:48:08 -4025.064415 13.787743 BFGS: 2122 12:48:09 -4025.688923 13.635584 BFGS: 2123 12:48:10 -4026.326525 13.466548 BFGS: 2124 12:48:11 -4026.948971 13.308140 BFGS: 2125 12:48:12 -4027.581118 13.136658 BFGS: 2126 12:48:13 -4028.197213 12.975521 BFGS: 2127 12:48:14 -4028.824619 12.801018 BFGS: 2128 12:48:15 -4029.433069 12.644555 BFGS: 2129 12:48:16 -4030.057156 12.465202 BFGS: 2130 12:48:17 -4030.658554 12.300566 BFGS: 2131 12:48:18 -4031.277961 12.119021 BFGS: 2132 12:48:19 -4031.872807 11.951850 BFGS: 2133 12:48:20 -4032.487005 11.769358 BFGS: 2134 12:48:21 -4033.075288 11.599578 BFGS: 2135 12:48:23 -4033.684195 11.412745 BFGS: 2136 12:48:24 -4034.267692 11.238841 BFGS: 2137 12:48:25 -4034.868238 11.052574 BFGS: 2138 12:48:26 -4035.445560 10.874407 BFGS: 2139 12:48:27 -4036.038317 10.683371 BFGS: 2140 12:48:28 -4036.611231 10.501383 BFGS: 2141 12:48:29 -4037.194931 10.310957 BFGS: 2142 12:48:30 -4037.761073 10.127351 BFGS: 2143 12:48:31 -4038.336657 9.936235 BFGS: 2144 12:48:32 -4038.895287 9.757639 BFGS: 2145 12:48:34 -4039.459740 9.566907 BFGS: 2146 12:48:36 -4040.013285 9.379679 BFGS: 2147 12:48:37 -4040.570917 9.206160 BFGS: 2148 12:48:38 -4041.114843 9.338547 BFGS: 2149 12:48:39 -4041.665177 9.445108 BFGS: 2150 12:48:40 -4042.200049 9.568645 BFGS: 2151 12:48:41 -4042.745404 9.656592 BFGS: 2152 12:48:42 -4043.271453 9.767805 BFGS: 2153 12:48:43 -4043.810734 9.838996 BFGS: 2154 12:48:44 -4044.330276 9.934571 BFGS: 2155 12:48:45 -4044.860265 9.994178 BFGS: 2156 12:48:46 -4045.374938 10.070676 BFGS: 2157 12:48:47 -4045.899073 10.113295 BFGS: 2158 12:48:48 -4046.408148 10.169801 BFGS: 2159 12:48:49 -4046.926271 10.194874 BFGS: 2160 12:48:51 -4047.430574 10.230022 BFGS: 2161 12:48:52 -4047.943156 10.234234 BFGS: 2162 12:48:53 -4048.442676 10.247424 BFGS: 2163 12:48:54 -4048.950793 10.233174 BFGS: 2164 12:48:55 -4049.447784 10.222223 BFGS: 2165 12:48:57 -4049.951393 10.186679 BFGS: 2166 12:48:58 -4050.446553 10.150504 BFGS: 2167 12:48:59 -4050.946637 10.092349 BFGS: 2168 12:49:00 -4051.441238 10.029444 BFGS: 2169 12:49:01 -4051.937375 9.949935 BFGS: 2170 12:49:02 -4052.432587 9.858549 BFGS: 2171 12:49:03 -4052.928007 9.753887 BFGS: 2172 12:49:04 -4053.423530 9.635742 BFGS: 2173 12:49:05 -4053.919579 9.504201 BFGS: 2174 12:49:06 -4054.416300 9.358846 BFGS: 2175 12:49:07 -4054.913915 9.200046 BFGS: 2176 12:49:08 -4055.412588 9.027512 BFGS: 2177 12:49:09 -4055.912420 8.841800 BFGS: 2178 12:49:10 -4056.413468 8.934601 BFGS: 2179 12:49:11 -4056.915708 9.095597 BFGS: 2180 12:49:12 -4057.419032 9.246478 BFGS: 2181 12:49:13 -4057.922670 9.384083 BFGS: 2182 12:49:14 -4058.427237 9.511650 BFGS: 2183 12:49:15 -4058.932075 9.621984 BFGS: 2184 12:49:16 -4059.436707 9.718438 BFGS: 2185 12:49:17 -4059.940739 9.795543 BFGS: 2186 12:49:18 -4060.443591 9.853872 BFGS: 2187 12:49:19 -4060.943357 9.898072 BFGS: 2188 12:49:20 -4061.441908 9.915326 BFGS: 2189 12:49:21 -4061.937847 9.911269 BFGS: 2190 12:49:22 -4062.431652 9.898228 BFGS: 2191 12:49:23 -4062.922524 9.840859 BFGS: 2192 12:49:24 -4063.410482 9.762141 BFGS: 2193 12:49:25 -4063.896734 9.649301 BFGS: 2194 12:49:26 -4064.379804 9.507429 BFGS: 2195 12:49:27 -4064.860497 9.334667 BFGS: 2196 12:49:28 -4065.339183 9.124569 BFGS: 2197 12:49:29 -4065.815686 8.877453 BFGS: 2198 12:49:30 -4066.290126 8.585703 BFGS: 2199 12:49:31 -4066.760285 8.242909 BFGS: 2200 12:49:32 -4067.222512 7.859331 BFGS: 2201 12:49:33 -4067.674220 7.410086 BFGS: 2202 12:49:34 -4068.109442 6.923814 BFGS: 2203 12:49:35 -4068.525920 6.383554 BFGS: 2204 12:49:36 -4068.918359 5.804047 BFGS: 2205 12:49:37 -4069.288634 5.161661 BFGS: 2206 12:49:38 -4069.631885 4.540482 BFGS: 2207 12:49:39 -4069.952046 3.883228 BFGS: 2208 12:49:40 -4070.245832 3.312547 BFGS: 2209 12:49:41 -4070.515534 3.198782 BFGS: 2210 12:49:41 -4070.759350 3.051930 BFGS: 2211 12:49:42 -4070.979354 2.874913 BFGS: 2212 12:49:43 -4071.173971 2.666045 BFGS: 2213 12:49:44 -4071.346921 2.421332 BFGS: 2214 12:49:45 -4071.497270 2.152234 BFGS: 2215 12:49:47 -4071.624287 1.837460 BFGS: 2216 12:49:48 -4071.720500 1.521746 BFGS: 2217 12:49:49 -4071.797090 1.771683 BFGS: 2218 12:49:50 -4071.857324 1.955461 BFGS: 2219 12:49:52 -4071.906824 2.183024 BFGS: 2220 12:49:53 -4071.948090 2.176111 BFGS: 2221 12:49:54 -4071.986346 2.207060 BFGS: 2222 12:49:55 -4072.022573 1.913663 BFGS: 2223 12:49:56 -4072.052448 1.650998 BFGS: 2224 12:49:57 -4072.073775 1.259397 BFGS: 2225 12:49:58 -4072.083848 1.110898 BFGS: 2226 12:49:59 -4072.091608 1.043627 BFGS: 2227 12:50:00 -4072.101599 1.025084 BFGS: 2228 12:50:01 -4072.114397 0.983658 BFGS: 2229 12:50:03 -4072.123260 1.002970 BFGS: 2230 12:50:05 -4072.127924 1.013073 BFGS: 2231 12:50:06 -4072.130610 1.018973 BFGS: 2232 12:50:07 -4072.132080 1.010482 BFGS: 2233 12:50:08 -4072.133031 1.009254 BFGS: 2234 12:50:09 -4072.133840 1.006621 BFGS: 2235 12:50:11 -4072.134479 1.010616 BFGS: 2236 12:50:12 -4072.134851 1.013817 BFGS: 2237 12:50:13 -4072.135034 1.016594 BFGS: 2238 12:50:14 -4072.135121 1.017080 BFGS: 2239 12:50:15 -4072.135163 1.016351 BFGS: 2240 12:50:16 -4072.135191 1.014185 BFGS: 2241 12:50:17 -4072.135206 1.011885 BFGS: 2242 12:50:18 -4072.135218 1.009083 BFGS: 2243 12:50:19 -4072.135224 1.007634 BFGS: 2244 12:50:20 -4072.135228 1.006641 BFGS: 2245 12:50:20 -4072.135230 1.006444 BFGS: 2246 12:50:21 -4072.135232 1.006485 BFGS: 2247 12:50:23 -4072.135232 1.006589 BFGS: 2248 12:50:25 -4072.135232 1.006719 BFGS: 2249 12:50:26 -4072.135232 1.006706 BFGS: 2250 12:50:27 -4072.135232 1.006635 BFGS: 2251 12:50:27 -4072.135232 1.006610 BFGS: 2252 12:50:29 -4072.135232 1.006422 BFGS: 2253 12:50:30 -4072.135232 1.006219 BFGS: 2254 12:50:31 -4072.135233 1.005810 BFGS: 2255 12:50:32 -4072.135233 1.005187 BFGS: 2256 12:50:33 -4072.135234 1.004135 BFGS: 2257 12:50:35 -4072.135236 1.002434 BFGS: 2258 12:50:35 -4072.135243 0.999633 BFGS: 2259 12:50:36 -4072.135259 0.995036 BFGS: 2260 12:50:37 -4072.135303 0.987411 BFGS: 2261 12:50:38 -4072.135417 0.974634 BFGS: 2262 12:50:39 -4072.135715 0.952840 BFGS: 2263 12:50:40 -4072.136488 0.914848 BFGS: 2264 12:50:41 -4072.138477 0.847038 BFGS: 2265 12:50:42 -4072.143443 0.754170 BFGS: 2266 12:50:43 -4072.154950 0.624317 BFGS: 2267 12:50:44 -4072.177257 0.506277 BFGS: 2268 12:50:46 -4072.206627 0.383416 BFGS: 2269 12:50:47 -4072.225921 0.195883 BFGS: 2270 12:50:49 -4072.230646 0.075148 BFGS: 2271 12:50:50 -4072.231003 0.009245 BFGS: 2272 12:50:51 -4072.231010 0.000465 BFGS: 2273 12:50:52 -4072.231010 0.000031 BFGS: 2274 12:50:54 -4072.231010 0.000004 BFGS: 2275 12:50:55 -4072.231010 0.000001 BFGS: 2276 12:50:57 -4072.231010 0.000000 BFGS: 2277 12:50:58 -4072.231010 0.000000 BFGS: 2278 12:50:59 -4072.231010 0.000000 BFGS: 2279 12:51:00 -4072.231010 0.000000 Minimization converged after 2279 steps. Maximum force component: 6.465364997022574e-09 eV/Angstrom Maximum stress component: 6.138896114099354e-11 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', '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', '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', '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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.60766722 0.62364221 0.67320121] [0.39233278 0.37635779 0.67320121] [0.39233278 0.62364221 0.32679879] [0.60766722 0.37635779 0.32679879] [0.64233278 0.62635779 0.57679879] [0.85766722 0.87364221 0.57679879] [0.85766722 0.62635779 0.92320121] [0.64233278 0.87364221 0.92320121] [0.60766722 0.12364221 0.17320121] [0.39233278 0.87635779 0.17320121] [0.39233278 0.12364221 0.82679879] [0.60766722 0.87635779 0.82679879] [0.64233278 0.12635779 0.07679879] [0.85766722 0.37364221 0.07679879] [0.85766722 0.12635779 0.42320121] [0.64233278 0.37364221 0.42320121] [0.10766722 0.62364221 0.17320121] [0.89233278 0.37635779 0.17320121] [0.89233278 0.62364221 0.82679879] [0.10766722 0.37635779 0.82679879] [0.14233278 0.62635779 0.07679879] [0.35766722 0.87364221 0.07679879] [0.35766722 0.62635779 0.42320121] [0.14233278 0.87364221 0.42320121] [0.10766722 0.12364221 0.67320121] [0.89233278 0.87635779 0.67320121] [0.89233278 0.12364221 0.32679879] [0.10766722 0.87635779 0.32679879] [0.14233278 0.12635779 0.57679879] [0.35766722 0.37364221 0.57679879] [0.35766722 0.12635779 0.92320121] [0.14233278 0.37364221 0.92320121] [0.5540139 0.36962549 0.13670863] [0.4459861 0.63037451 0.13670863] [0.4459861 0.36962549 0.86329137] [0.5540139 0.63037451 0.86329137] [0.6959861 0.88037451 0.11329137] [0.8040139 0.61962549 0.11329137] [0.8040139 0.88037451 0.38670863] [0.6959861 0.61962549 0.38670863] [0.5540139 0.86962549 0.63670863] [0.4459861 0.13037451 0.63670863] [0.4459861 0.86962549 0.36329137] [0.5540139 0.13037451 0.36329137] [0.6959861 0.38037451 0.61329137] [0.8040139 0.11962549 0.61329137] [0.8040139 0.38037451 0.88670863] [0.6959861 0.11962549 0.88670863] [0.0540139 0.36962549 0.63670863] [0.9459861 0.63037451 0.63670863] [0.9459861 0.36962549 0.36329137] [0.0540139 0.63037451 0.36329137] [0.1959861 0.88037451 0.61329137] [0.3040139 0.61962549 0.61329137] [0.3040139 0.88037451 0.88670863] [0.1959861 0.61962549 0.88670863] [0.0540139 0.86962549 0.13670863] [0.9459861 0.13037451 0.13670863] [0.9459861 0.86962549 0.86329137] [0.0540139 0.13037451 0.86329137] [0.1959861 0.38037451 0.11329137] [0.3040139 0.11962549 0.11329137] [0.3040139 0.38037451 0.38670863] [0.1959861 0.11962549 0.38670863] [0.51427366 0.36403415 0.04528189] [0.48572634 0.63596585 0.04528189] [0.48572634 0.36403415 0.95471811] [0.51427366 0.63596585 0.95471811] [0.73572634 0.88596585 0.20471811] [0.76427366 0.61403415 0.20471811] [0.76427366 0.88596585 0.29528189] [0.73572634 0.61403415 0.29528189] [0.51427366 0.86403415 0.54528189] [0.48572634 0.13596585 0.54528189] [0.48572634 0.86403415 0.45471811] [0.51427366 0.13596585 0.45471811] [0.73572634 0.38596585 0.70471811] [0.76427366 0.11403415 0.70471811] [0.76427366 0.38596585 0.79528189] [0.73572634 0.11403415 0.79528189] [0.01427366 0.36403415 0.54528189] [0.98572634 0.63596585 0.54528189] [0.98572634 0.36403415 0.45471811] [0.01427366 0.63596585 0.45471811] [0.23572634 0.88596585 0.70471811] [0.26427366 0.61403415 0.70471811] [0.26427366 0.88596585 0.79528189] [0.23572634 0.61403415 0.79528189] [0.01427366 0.86403415 0.04528189] [0.98572634 0.13596585 0.04528189] [0.98572634 0.86403415 0.95471811] [0.01427366 0.13596585 0.95471811] [0.23572634 0.38596585 0.20471811] [0.26427366 0.11403415 0.20471811] [0.26427366 0.38596585 0.29528189] [0.23572634 0.11403415 0.29528189] [0.83432492 0.62500171 0.01912907] [0.16567508 0.37499829 0.01912907] [0.16567508 0.62500171 0.98087093] [0.83432492 0.37499829 0.98087093] [0.41567508 0.62499829 0.23087093] [0.08432492 0.87500171 0.23087093] [0.08432492 0.62499829 0.26912907] [0.41567508 0.87500171 0.26912907] [0.83432492 0.12500171 0.51912907] [0.16567508 0.87499829 0.51912907] [0.16567508 0.12500171 0.48087093] [0.83432492 0.87499829 0.48087093] [0.41567508 0.12499829 0.73087093] [0.08432492 0.37500171 0.73087093] [0.08432492 0.12499829 0.76912907] [0.41567508 0.37500171 0.76912907] [0.33432492 0.62500171 0.51912907] [0.66567508 0.37499829 0.51912907] [0.66567508 0.62500171 0.48087093] [0.33432492 0.37499829 0.48087093] [0.91567508 0.62499829 0.73087093] [0.58432492 0.87500171 0.73087093] [0.58432492 0.62499829 0.76912907] [0.91567508 0.87500171 0.76912907] [0.33432492 0.12500171 0.01912907] [0.66567508 0.87499829 0.01912907] [0.66567508 0.12500171 0.98087093] [0.33432492 0.87499829 0.98087093] [0.91567508 0.12499829 0.23087093] [0.58432492 0.37500171 0.23087093] [0.58432492 0.12499829 0.26912907] [0.91567508 0.37500171 0.26912907]] cellpar = Cell([5.442380154091184, 7.196102826376395, 21.489990806724148]) forces = [[-2.47748694e-09 3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 -3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 3.32972904e-09 3.36277227e-11] [-2.47748694e-09 -3.32972904e-09 3.36277227e-11] [ 2.47748694e-09 -3.32972904e-09 3.36277227e-11] [-2.47748694e-09 3.32972904e-09 3.36277227e-11] [-2.47748694e-09 -3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 3.32972904e-09 -3.36277227e-11] [-2.47748694e-09 3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 -3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 3.32972904e-09 3.36277227e-11] [-2.47748694e-09 -3.32972904e-09 3.36277227e-11] [ 2.47748694e-09 -3.32972904e-09 3.36277227e-11] [-2.47748694e-09 3.32972904e-09 3.36277227e-11] [-2.47748694e-09 -3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 3.32972904e-09 -3.36277227e-11] [-2.47748694e-09 3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 -3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 3.32972904e-09 3.36277227e-11] [-2.47748694e-09 -3.32972904e-09 3.36277227e-11] [ 2.47748694e-09 -3.32972904e-09 3.36277227e-11] [-2.47748694e-09 3.32972904e-09 3.36277227e-11] [-2.47748694e-09 -3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 3.32972904e-09 -3.36277227e-11] [-2.47748694e-09 3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 -3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 3.32972904e-09 3.36277227e-11] [-2.47748694e-09 -3.32972904e-09 3.36277227e-11] [ 2.47748694e-09 -3.32972904e-09 3.36277227e-11] [-2.47748694e-09 3.32972904e-09 3.36277227e-11] [-2.47748694e-09 -3.32972904e-09 -3.36277227e-11] [ 2.47748694e-09 3.32972904e-09 -3.36277227e-11] [ 1.71225077e-09 -6.46536500e-09 5.31778855e-09] [-1.71225077e-09 6.46536500e-09 5.31778855e-09] [-1.71225077e-09 -6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 6.46536500e-09 -5.31778855e-09] [-1.71225077e-09 6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 -6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 6.46536500e-09 5.31778855e-09] [-1.71225077e-09 -6.46536500e-09 5.31778855e-09] [ 1.71225077e-09 -6.46536500e-09 5.31778855e-09] [-1.71225077e-09 6.46536500e-09 5.31778855e-09] [-1.71225077e-09 -6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 6.46536500e-09 -5.31778855e-09] [-1.71225077e-09 6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 -6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 6.46536500e-09 5.31778855e-09] [-1.71225077e-09 -6.46536500e-09 5.31778855e-09] [ 1.71225077e-09 -6.46536500e-09 5.31778855e-09] [-1.71225077e-09 6.46536500e-09 5.31778855e-09] [-1.71225077e-09 -6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 6.46536500e-09 -5.31778855e-09] [-1.71225077e-09 6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 -6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 6.46536500e-09 5.31778855e-09] [-1.71225077e-09 -6.46536500e-09 5.31778855e-09] [ 1.71225077e-09 -6.46536500e-09 5.31778855e-09] [-1.71225077e-09 6.46536500e-09 5.31778855e-09] [-1.71225077e-09 -6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 6.46536500e-09 -5.31778855e-09] [-1.71225077e-09 6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 -6.46536500e-09 -5.31778855e-09] [ 1.71225077e-09 6.46536500e-09 5.31778855e-09] [-1.71225077e-09 -6.46536500e-09 5.31778855e-09] [-1.34978908e-10 -8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 -8.95761834e-10 4.75058486e-09] [-1.34978908e-10 8.95761834e-10 4.75058486e-09] [ 1.34978908e-10 8.95761834e-10 4.75058486e-09] [-1.34978908e-10 -8.95761834e-10 4.75058486e-09] [-1.34978908e-10 8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 -8.95761834e-10 -4.75058486e-09] [-1.34978908e-10 -8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 -8.95761834e-10 4.75058486e-09] [-1.34978908e-10 8.95761834e-10 4.75058486e-09] [ 1.34978908e-10 8.95761834e-10 4.75058486e-09] [-1.34978908e-10 -8.95761834e-10 4.75058486e-09] [-1.34978908e-10 8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 -8.95761834e-10 -4.75058486e-09] [-1.34978908e-10 -8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 -8.95761834e-10 4.75058486e-09] [-1.34978908e-10 8.95761834e-10 4.75058486e-09] [ 1.34978908e-10 8.95761834e-10 4.75058486e-09] [-1.34978908e-10 -8.95761834e-10 4.75058486e-09] [-1.34978908e-10 8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 -8.95761834e-10 -4.75058486e-09] [-1.34978908e-10 -8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 -8.95761834e-10 4.75058486e-09] [-1.34978908e-10 8.95761834e-10 4.75058486e-09] [ 1.34978908e-10 8.95761834e-10 4.75058486e-09] [-1.34978908e-10 -8.95761834e-10 4.75058486e-09] [-1.34978908e-10 8.95761834e-10 -4.75058486e-09] [ 1.34978908e-10 -8.95761834e-10 -4.75058486e-09] [ 1.48630063e-09 -6.20233179e-10 3.85265739e-10] [-1.48630063e-09 6.20233179e-10 3.85265739e-10] [-1.48630063e-09 -6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 6.20233179e-10 -3.85265739e-10] [-1.48630063e-09 6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 -6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 6.20233179e-10 3.85265739e-10] [-1.48630063e-09 -6.20233179e-10 3.85265739e-10] [ 1.48630063e-09 -6.20233179e-10 3.85265739e-10] [-1.48630063e-09 6.20233179e-10 3.85265739e-10] [-1.48630063e-09 -6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 6.20233179e-10 -3.85265739e-10] [-1.48630063e-09 6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 -6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 6.20233179e-10 3.85265739e-10] [-1.48630063e-09 -6.20233179e-10 3.85265739e-10] [ 1.48630063e-09 -6.20233179e-10 3.85265739e-10] [-1.48630063e-09 6.20233179e-10 3.85265739e-10] [-1.48630063e-09 -6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 6.20233179e-10 -3.85265739e-10] [-1.48630063e-09 6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 -6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 6.20233179e-10 3.85265739e-10] [-1.48630063e-09 -6.20233179e-10 3.85265739e-10] [ 1.48630063e-09 -6.20233179e-10 3.85265739e-10] [-1.48630063e-09 6.20233179e-10 3.85265739e-10] [-1.48630063e-09 -6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 6.20233179e-10 -3.85265739e-10] [-1.48630063e-09 6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 -6.20233179e-10 -3.85265739e-10] [ 1.48630063e-09 6.20233179e-10 3.85265739e-10] [-1.48630063e-09 -6.20233179e-10 3.85265739e-10]] stress = [ 2.35829063e-11 -1.63514542e-11 6.13889611e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -31.814304767565737 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.67106319 0.77155074 0.6736802 ] [0.59023001 0.34045574 0.05119683] [0.64057497 0.42432695 0.12110122] [0.7128002 0.34092385 0.9980938 ]] spacegroup = 70 cell = [[12.7236, 0, 0], [0, 10.0152, 0], [0, 0, 25.4018]] ========================================= Step Time Energy fmax BFGS: 0 12:51:14 -813.498113 5.704975 BFGS: 1 12:51:14 -825.450990 4.776481 BFGS: 2 12:51:15 -827.346817 5.042102 BFGS: 3 12:51:16 -829.080044 5.243235 BFGS: 4 12:51:17 -830.839908 5.402999 BFGS: 5 12:51:18 -832.573440 5.570390 BFGS: 6 12:51:19 -834.180845 5.759118 BFGS: 7 12:51:20 -835.522766 5.953852 BFGS: 8 12:51:20 -836.762249 6.082268 BFGS: 9 12:51:21 -837.905303 6.180065 BFGS: 10 12:51:22 -838.995288 6.261907 BFGS: 11 12:51:23 -840.050985 6.333240 BFGS: 12 12:51:24 -841.083515 6.400913 BFGS: 13 12:51:25 -842.099290 6.461715 BFGS: 14 12:51:26 -843.106141 6.522220 BFGS: 15 12:51:26 -844.110882 6.579729 BFGS: 16 12:51:27 -845.119091 6.637101 BFGS: 17 12:51:28 -846.131394 6.695643 BFGS: 18 12:51:29 -847.144922 6.757641 BFGS: 19 12:51:30 -848.160802 6.830249 BFGS: 20 12:51:31 -849.178826 6.910981 BFGS: 21 12:51:32 -850.202645 6.984617 BFGS: 22 12:51:32 -851.225391 7.058032 BFGS: 23 12:51:33 -852.247109 7.131665 BFGS: 24 12:51:34 -853.267333 7.205296 BFGS: 25 12:51:35 -854.285948 7.279687 BFGS: 26 12:51:36 -855.299364 7.353811 BFGS: 27 12:51:37 -856.309146 7.426321 BFGS: 28 12:51:37 -857.317855 7.499101 BFGS: 29 12:51:38 -858.324734 7.571891 BFGS: 30 12:51:39 -859.329158 7.644556 BFGS: 31 12:51:40 -860.330425 7.716966 BFGS: 32 12:51:41 -861.327903 7.789026 BFGS: 33 12:51:42 -862.320999 7.860639 BFGS: 34 12:51:43 -863.309194 7.931721 BFGS: 35 12:51:43 -864.292171 8.002984 BFGS: 36 12:51:44 -865.270617 8.072969 BFGS: 37 12:51:45 -866.243190 8.146378 BFGS: 38 12:51:46 -867.209930 8.214308 BFGS: 39 12:51:47 -868.170084 8.281633 BFGS: 40 12:51:48 -869.123459 8.348077 BFGS: 41 12:51:49 -870.070365 8.413649 BFGS: 42 12:51:49 -871.011009 8.478322 BFGS: 43 12:51:50 -871.945689 8.542102 BFGS: 44 12:51:51 -872.874742 8.604996 BFGS: 45 12:51:52 -873.798557 8.667024 BFGS: 46 12:51:53 -874.717564 8.728213 BFGS: 47 12:51:54 -875.632235 8.788593 BFGS: 48 12:51:54 -876.543071 8.848203 BFGS: 49 12:51:55 -877.450600 8.907081 BFGS: 50 12:51:56 -878.355368 8.965272 BFGS: 51 12:51:57 -879.257932 9.022821 BFGS: 52 12:51:58 -880.158860 9.079773 BFGS: 53 12:51:59 -881.058720 9.136177 BFGS: 54 12:52:00 -881.958081 9.192077 BFGS: 55 12:52:00 -882.857510 9.247522 BFGS: 56 12:52:01 -883.757573 9.306216 BFGS: 57 12:52:02 -884.661526 9.361414 BFGS: 58 12:52:03 -885.567166 9.416143 BFGS: 59 12:52:04 -886.474699 9.473935 BFGS: 60 12:52:05 -887.386109 9.528286 BFGS: 61 12:52:06 -888.308874 9.585778 BFGS: 62 12:52:07 -889.237150 9.640385 BFGS: 63 12:52:08 -890.169662 9.694847 BFGS: 64 12:52:09 -891.105585 9.750929 BFGS: 65 12:52:10 -892.051915 9.805544 BFGS: 66 12:52:10 -893.002521 9.859826 BFGS: 67 12:52:11 -893.958431 9.913924 BFGS: 68 12:52:12 -894.920430 9.967906 BFGS: 69 12:52:13 -895.889444 10.021844 BFGS: 70 12:52:14 -896.866440 10.075795 BFGS: 71 12:52:15 -897.852476 10.129812 BFGS: 72 12:52:16 -898.848715 10.183945 BFGS: 73 12:52:16 -899.856472 10.238236 BFGS: 74 12:52:17 -900.877265 10.292720 BFGS: 75 12:52:18 -901.912891 10.347429 BFGS: 76 12:52:19 -902.965984 10.405690 BFGS: 77 12:52:20 -904.040040 10.461797 BFGS: 78 12:52:21 -905.141044 10.513171 BFGS: 79 12:52:21 -906.266971 10.569147 BFGS: 80 12:52:22 -907.427876 10.625125 BFGS: 81 12:52:23 -908.633538 10.680960 BFGS: 82 12:52:24 -909.899171 10.740689 BFGS: 83 12:52:25 -911.247040 10.795435 BFGS: 84 12:52:26 -912.710199 10.848419 BFGS: 85 12:52:27 -914.346275 10.898701 BFGS: 86 12:52:27 -916.245760 10.944966 BFGS: 87 12:52:28 -918.548611 10.985216 BFGS: 88 12:52:29 -921.467812 11.015056 BFGS: 89 12:52:30 -925.339005 11.027919 BFGS: 90 12:52:31 -930.561165 10.981579 BFGS: 91 12:52:32 -937.214779 10.798798 BFGS: 92 12:52:32 -943.452273 10.435467 BFGS: 93 12:52:33 -947.890978 10.116895 BFGS: 94 12:52:34 -951.586380 9.926255 BFGS: 95 12:52:35 -954.868036 9.924981 BFGS: 96 12:52:36 -957.935778 10.031244 BFGS: 97 12:52:37 -960.898621 10.134082 BFGS: 98 12:52:38 -963.817319 10.235856 BFGS: 99 12:52:38 -966.716162 10.344646 BFGS: 100 12:52:39 -969.612313 10.448651 BFGS: 101 12:52:40 -972.520062 10.555121 BFGS: 102 12:52:41 -975.443326 10.664470 BFGS: 103 12:52:42 -978.376240 10.820234 BFGS: 104 12:52:43 -981.305993 11.005203 BFGS: 105 12:52:43 -984.206406 11.189752 BFGS: 106 12:52:44 -987.070420 11.373723 BFGS: 107 12:52:45 -989.887733 11.792535 BFGS: 108 12:52:46 -992.714298 12.616442 BFGS: 109 12:52:46 -995.550326 13.484057 BFGS: 110 12:52:47 -998.376561 14.377772 BFGS: 111 12:52:48 -1001.175169 15.275446 BFGS: 112 12:52:49 -1003.943706 16.163025 BFGS: 113 12:52:50 -1006.665781 17.016322 BFGS: 114 12:52:51 -1009.312892 17.805787 BFGS: 115 12:52:52 -1011.873763 18.512800 BFGS: 116 12:52:53 -1014.330086 19.122639 BFGS: 117 12:52:53 -1016.669918 19.631367 BFGS: 118 12:52:54 -1018.882874 20.044337 BFGS: 119 12:52:55 -1020.960378 20.373107 BFGS: 120 12:52:56 -1022.917467 20.634255 BFGS: 121 12:52:57 -1024.772253 20.842303 BFGS: 122 12:52:58 -1026.542636 21.008651 BFGS: 123 12:52:59 -1028.244854 21.141931 BFGS: 124 12:53:00 -1029.893771 21.248665 BFGS: 125 12:53:01 -1031.509685 21.336414 BFGS: 126 12:53:01 -1033.093429 21.404715 BFGS: 127 12:53:02 -1034.655172 21.457726 BFGS: 128 12:53:03 -1036.203792 21.497964 BFGS: 129 12:53:04 -1037.747379 21.527220 BFGS: 130 12:53:05 -1039.293524 21.546827 BFGS: 131 12:53:06 -1040.849524 21.557767 BFGS: 132 12:53:07 -1042.422558 21.560742 BFGS: 133 12:53:08 -1044.019851 21.556226 BFGS: 134 12:53:09 -1045.648817 21.544493 BFGS: 135 12:53:10 -1047.317198 21.525652 BFGS: 136 12:53:11 -1049.033199 21.499652 BFGS: 137 12:53:12 -1050.805763 21.466300 BFGS: 138 12:53:13 -1052.649571 21.432278 BFGS: 139 12:53:14 -1054.575690 21.388787 BFGS: 140 12:53:15 -1056.590408 21.338303 BFGS: 141 12:53:15 -1058.705739 21.271825 BFGS: 142 12:53:16 -1060.935447 21.193648 BFGS: 143 12:53:17 -1063.294839 21.103250 BFGS: 144 12:53:18 -1065.801562 20.999267 BFGS: 145 12:53:19 -1068.476591 20.880130 BFGS: 146 12:53:20 -1071.356939 20.752597 BFGS: 147 12:53:21 -1074.477349 20.599908 BFGS: 148 12:53:22 -1077.878972 20.433188 BFGS: 149 12:53:23 -1081.644168 20.249862 BFGS: 150 12:53:24 -1085.933306 20.071776 BFGS: 151 12:53:25 -1091.116898 19.976385 BFGS: 152 12:53:26 -1098.025758 20.314021 BFGS: 153 12:53:26 -1102.713954 20.790537 BFGS: 154 12:53:27 -1114.758489 23.167566 BFGS: 155 12:53:28 -1126.257226 25.897227 BFGS: 156 12:53:29 -1137.448639 28.982190 BFGS: 157 12:53:31 -1145.609315 31.376813 BFGS: 158 12:53:32 -1152.205167 33.287420 BFGS: 159 12:53:33 -1158.232736 34.978033 BFGS: 160 12:53:34 -1163.929436 36.544570 BFGS: 161 12:53:34 -1169.376277 38.022384 BFGS: 162 12:53:35 -1174.638030 39.436613 BFGS: 163 12:53:36 -1179.754076 40.814731 BFGS: 164 12:53:37 -1184.773501 42.184544 BFGS: 165 12:53:38 -1189.745474 43.573594 BFGS: 166 12:53:39 -1194.713048 45.007470 BFGS: 167 12:53:40 -1199.702677 46.502543 BFGS: 168 12:53:41 -1204.706984 48.055961 BFGS: 169 12:53:42 -1209.633152 49.621736 BFGS: 170 12:53:43 -1214.319322 51.116497 BFGS: 171 12:53:44 -1218.723892 52.497850 BFGS: 172 12:53:44 -1222.875505 53.762087 BFGS: 173 12:53:45 -1226.847358 54.911164 BFGS: 174 12:53:46 -1230.652139 55.914542 BFGS: 175 12:53:47 -1234.339336 56.786666 BFGS: 176 12:53:48 -1237.956992 57.558068 BFGS: 177 12:53:49 -1241.573133 58.255689 BFGS: 178 12:53:50 -1245.257149 58.876120 BFGS: 179 12:53:51 -1249.084564 59.378726 BFGS: 180 12:53:52 -1253.052135 59.667429 BFGS: 181 12:53:52 -1257.029831 59.634106 BFGS: 182 12:53:53 -1260.900517 59.297137 BFGS: 183 12:53:54 -1264.717898 58.665986 BFGS: 184 12:53:55 -1268.522885 57.820511 BFGS: 185 12:53:56 -1272.502168 56.630853 BFGS: 186 12:53:57 -1276.625183 55.376173 BFGS: 187 12:53:58 -1281.251920 53.457970 BFGS: 188 12:53:59 -1285.783372 52.188793 BFGS: 189 12:54:00 -1291.707425 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-4606.833975 14.598301 BFGS: 1851 13:21:16 -4607.138473 14.749856 BFGS: 1852 13:21:17 -4607.419662 14.865285 BFGS: 1853 13:21:19 -4607.680440 14.957615 BFGS: 1854 13:21:20 -4607.922398 15.021223 BFGS: 1855 13:21:21 -4608.146480 15.070110 BFGS: 1856 13:21:23 -4608.353516 15.100914 BFGS: 1857 13:21:24 -4608.544061 15.115776 BFGS: 1858 13:21:25 -4608.718464 15.115681 BFGS: 1859 13:21:26 -4608.877061 15.101602 BFGS: 1860 13:21:27 -4609.020278 15.073011 BFGS: 1861 13:21:28 -4609.148309 15.094221 BFGS: 1862 13:21:29 -4609.261454 15.246442 BFGS: 1863 13:21:30 -4609.360245 15.401111 BFGS: 1864 13:21:32 -4609.445554 15.554788 BFGS: 1865 13:21:33 -4609.517829 15.713496 BFGS: 1866 13:21:34 -4609.578768 15.873416 BFGS: 1867 13:21:34 -4609.630800 16.038968 BFGS: 1868 13:21:35 -4609.679315 16.211662 BFGS: 1869 13:21:36 -4609.723982 16.320863 BFGS: 1870 13:21:37 -4609.802203 16.387802 BFGS: 1871 13:21:38 -4609.894732 16.329297 BFGS: 1872 13:21:39 -4609.941310 16.205657 BFGS: 1873 13:21:40 -4609.975439 16.085668 BFGS: 1874 13:21:41 -4610.001011 15.949380 BFGS: 1875 13:21:42 -4610.020474 15.830852 BFGS: 1876 13:21:43 -4610.037717 15.743380 BFGS: 1877 13:21:44 -4610.071089 15.685012 BFGS: 1878 13:21:45 -4610.119448 15.696865 BFGS: 1879 13:21:46 -4610.172375 15.873352 BFGS: 1880 13:21:47 -4610.209435 16.075895 BFGS: 1881 13:21:48 -4610.238046 16.258478 BFGS: 1882 13:21:49 -4610.260495 16.352633 BFGS: 1883 13:21:50 -4610.278771 16.370542 BFGS: 1884 13:21:51 -4610.291698 16.334405 BFGS: 1885 13:21:52 -4610.303645 16.288577 BFGS: 1886 13:21:54 -4610.317384 16.258412 BFGS: 1887 13:21:55 -4610.332305 16.264879 BFGS: 1888 13:21:57 -4610.346258 16.310798 BFGS: 1889 13:21:58 -4610.361773 16.364184 BFGS: 1890 13:21:59 -4610.388347 16.421477 BFGS: 1891 13:22:00 -4610.443325 16.440784 BFGS: 1892 13:22:01 -4610.543915 16.346839 BFGS: 1893 13:22:01 -4610.655194 16.083016 BFGS: 1894 13:22:02 -4610.720975 15.837475 BFGS: 1895 13:22:03 -4610.751732 15.648626 BFGS: 1896 13:22:04 -4610.762819 15.508073 BFGS: 1897 13:22:05 -4610.764309 15.497994 BFGS: 1898 13:22:06 -4610.767868 15.491653 BFGS: 1899 13:22:07 -4610.771030 15.490121 BFGS: 1900 13:22:07 -4610.782786 15.481899 BFGS: 1901 13:22:08 -4610.801189 15.453719 BFGS: 1902 13:22:09 -4610.825336 15.392818 BFGS: 1903 13:22:09 -4610.843718 15.312669 BFGS: 1904 13:22:11 -4610.848953 15.275165 BFGS: 1905 13:22:13 -4610.849916 15.266122 BFGS: 1906 13:22:14 -4610.850162 15.263989 BFGS: 1907 13:22:15 -4610.850479 15.261062 BFGS: 1908 13:22:16 -4610.851008 15.256821 BFGS: 1909 13:22:17 -4610.852286 15.249675 BFGS: 1910 13:22:18 -4610.855453 15.237932 BFGS: 1911 13:22:19 -4610.863702 15.218183 BFGS: 1912 13:22:20 -4610.885144 15.184174 BFGS: 1913 13:22:20 -4610.941164 15.123591 BFGS: 1914 13:22:21 -4611.069503 15.026913 BFGS: 1915 13:22:22 -4611.312302 14.893786 BFGS: 1916 13:22:23 -4611.769251 14.693434 BFGS: 1917 13:22:23 -4612.619440 14.369571 BFGS: 1918 13:22:24 -4613.823255 13.954326 BFGS: 1919 13:22:25 -4615.492750 13.418148 BFGS: 1920 13:22:26 -4617.161334 12.921763 BFGS: 1921 13:22:27 -4618.846212 12.449061 BFGS: 1922 13:22:28 -4620.213075 12.088634 BFGS: 1923 13:22:29 -4621.418546 11.784196 BFGS: 1924 13:22:30 -4622.522716 11.516385 BFGS: 1925 13:22:31 -4623.559720 11.272995 BFGS: 1926 13:22:32 -4624.548005 11.046991 BFGS: 1927 13:22:34 -4625.499131 10.835375 BFGS: 1928 13:22:36 -4626.412161 10.634755 BFGS: 1929 13:22:37 -4627.303070 10.443863 BFGS: 1930 13:22:38 -4628.170687 10.256247 BFGS: 1931 13:22:39 -4629.024403 10.072727 BFGS: 1932 13:22:40 -4629.857873 9.894088 BFGS: 1933 13:22:41 -4630.673581 9.721979 BFGS: 1934 13:22:42 -4631.465027 9.555045 BFGS: 1935 13:22:43 -4632.254604 9.384613 BFGS: 1936 13:22:44 -4633.034844 9.213471 BFGS: 1937 13:22:45 -4633.798494 9.046300 BFGS: 1938 13:22:46 -4634.540805 8.884975 BFGS: 1939 13:22:47 -4635.283591 8.717351 BFGS: 1940 13:22:48 -4636.012231 8.551325 BFGS: 1941 13:22:49 -4636.728502 8.385985 BFGS: 1942 13:22:50 -4637.434285 8.219528 BFGS: 1943 13:22:51 -4638.127817 8.053157 BFGS: 1944 13:22:52 -4638.809170 7.889010 BFGS: 1945 13:22:53 -4639.476800 7.724527 BFGS: 1946 13:22:54 -4640.133007 7.561156 BFGS: 1947 13:22:55 -4640.776633 7.397199 BFGS: 1948 13:22:55 -4641.409469 7.233896 BFGS: 1949 13:22:56 -4642.027025 7.070392 BFGS: 1950 13:22:56 -4642.634530 6.905339 BFGS: 1951 13:22:58 -4643.229592 6.740119 BFGS: 1952 13:22:59 -4643.811804 6.574944 BFGS: 1953 13:22:59 -4644.381195 6.409816 BFGS: 1954 13:23:00 -4644.937686 6.244753 BFGS: 1955 13:23:03 -4645.481240 6.081674 BFGS: 1956 13:23:03 -4646.011429 5.917060 BFGS: 1957 13:23:05 -4646.529292 5.752140 BFGS: 1958 13:23:05 -4647.033758 5.587324 BFGS: 1959 13:23:06 -4647.524864 5.422615 BFGS: 1960 13:23:07 -4648.002580 5.258005 BFGS: 1961 13:23:08 -4648.466850 5.093500 BFGS: 1962 13:23:10 -4648.917604 4.929106 BFGS: 1963 13:23:10 -4649.354769 4.764833 BFGS: 1964 13:23:11 -4649.778273 4.600689 BFGS: 1965 13:23:12 -4650.188045 4.436683 BFGS: 1966 13:23:13 -4650.584014 4.272825 BFGS: 1967 13:23:14 -4650.966112 4.109124 BFGS: 1968 13:23:15 -4651.334271 3.945591 BFGS: 1969 13:23:15 -4651.688424 3.782235 BFGS: 1970 13:23:16 -4652.028507 3.619067 BFGS: 1971 13:23:17 -4652.354457 3.456098 BFGS: 1972 13:23:19 -4652.666212 3.293338 BFGS: 1973 13:23:21 -4652.963713 3.130798 BFGS: 1974 13:23:22 -4653.246901 2.968488 BFGS: 1975 13:23:24 -4653.515720 2.806420 BFGS: 1976 13:23:25 -4653.770114 2.644604 BFGS: 1977 13:23:26 -4654.010030 2.483050 BFGS: 1978 13:23:27 -4654.235415 2.321770 BFGS: 1979 13:23:28 -4654.446219 2.160774 BFGS: 1980 13:23:29 -4654.642394 2.000073 BFGS: 1981 13:23:30 -4654.823891 1.839676 BFGS: 1982 13:23:31 -4654.990664 1.679594 BFGS: 1983 13:23:32 -4655.142668 1.519838 BFGS: 1984 13:23:33 -4655.279860 1.360418 BFGS: 1985 13:23:34 -4655.402196 1.201342 BFGS: 1986 13:23:35 -4655.509635 1.042622 BFGS: 1987 13:23:36 -4655.602135 0.884265 BFGS: 1988 13:23:37 -4655.679656 0.726280 BFGS: 1989 13:23:38 -4655.742155 0.568675 BFGS: 1990 13:23:39 -4655.789589 0.411456 BFGS: 1991 13:23:40 -4655.821910 0.254625 BFGS: 1992 13:23:41 -4655.839060 0.098183 BFGS: 1993 13:23:42 -4655.842037 0.005254 BFGS: 1994 13:23:44 -4655.842038 0.004030 BFGS: 1995 13:23:45 -4655.842040 0.001493 BFGS: 1996 13:23:46 -4655.842040 0.000692 BFGS: 1997 13:23:47 -4655.842040 0.000141 BFGS: 1998 13:23:47 -4655.842040 0.000039 BFGS: 1999 13:23:49 -4655.842040 0.000010 BFGS: 2000 13:23:50 -4655.842040 0.000003 BFGS: 2001 13:23:50 -4655.842040 0.000001 BFGS: 2002 13:23:51 -4655.842040 0.000000 BFGS: 2003 13:23:52 -4655.842040 0.000000 BFGS: 2004 13:23:53 -4655.842040 0.000000 BFGS: 2005 13:23:54 -4655.842040 0.000000 BFGS: 2006 13:23:55 -4655.842040 0.000000 Minimization converged after 2006 steps. Maximum force component: 1.3755786037836944e-08 eV/Angstrom Maximum stress component: 5.664733760233549e-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', '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', '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', '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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.6875 0.625 0.6875] [0.3125 0.375 0.6875] [0.3125 0.625 0.3125] [0.6875 0.375 0.3125] [0.5625 0.625 0.5625] [0.9375 0.875 0.5625] [0.9375 0.625 0.9375] [0.5625 0.875 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1.04136390e-08 1.37557860e-08] [-2.60990546e-09 -1.04136390e-08 -1.37557860e-08] [ 2.60990546e-09 1.04136390e-08 -1.37557860e-08] [-2.60990546e-09 1.04136390e-08 -1.37557860e-08] [ 2.60990546e-09 -1.04136390e-08 -1.37557860e-08] [ 2.60990546e-09 1.04136390e-08 1.37557860e-08] [-2.60990546e-09 -1.04136390e-08 1.37557860e-08] [ 2.60990546e-09 -1.04136390e-08 1.37557860e-08] [-2.60990546e-09 1.04136390e-08 1.37557860e-08] [-2.60990546e-09 -1.04136390e-08 -1.37557860e-08] [ 2.60990546e-09 1.04136390e-08 -1.37557860e-08] [-2.60990546e-09 1.04136390e-08 -1.37557860e-08] [ 2.60990546e-09 -1.04136390e-08 -1.37557860e-08] [ 2.60990546e-09 1.04136390e-08 1.37557860e-08] [-2.60990546e-09 -1.04136390e-08 1.37557860e-08] [ 2.60990546e-09 -1.04136390e-08 1.37557860e-08] [-2.60990546e-09 1.04136390e-08 1.37557860e-08] [-2.60990546e-09 -1.04136390e-08 -1.37557860e-08] [ 2.60990546e-09 1.04136390e-08 -1.37557860e-08] [-2.60990546e-09 1.04136390e-08 -1.37557860e-08] [ 2.60990546e-09 -1.04136390e-08 -1.37557860e-08] [ 2.60990546e-09 1.04136390e-08 1.37557860e-08] [-2.60990546e-09 -1.04136390e-08 1.37557860e-08] [ 2.60990546e-09 -1.04136390e-08 1.37557860e-08] [-2.60990546e-09 1.04136390e-08 1.37557860e-08] [-2.60990546e-09 -1.04136390e-08 -1.37557860e-08] [ 2.60990546e-09 1.04136390e-08 -1.37557860e-08] [-3.48778916e-10 3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 -3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 3.41026833e-09 1.99141756e-09] [-3.48778916e-10 -3.41026833e-09 1.99141756e-09] [ 3.48778916e-10 -3.41026833e-09 1.99141756e-09] [-3.48778916e-10 3.41026833e-09 1.99141756e-09] [-3.48778916e-10 -3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 3.41026833e-09 -1.99141756e-09] [-3.48778916e-10 3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 -3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 3.41026833e-09 1.99141756e-09] [-3.48778916e-10 -3.41026833e-09 1.99141756e-09] [ 3.48778916e-10 -3.41026833e-09 1.99141756e-09] [-3.48778916e-10 3.41026833e-09 1.99141756e-09] [-3.48778916e-10 -3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 3.41026833e-09 -1.99141756e-09] [-3.48778916e-10 3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 -3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 3.41026833e-09 1.99141756e-09] [-3.48778916e-10 -3.41026833e-09 1.99141756e-09] [ 3.48778916e-10 -3.41026833e-09 1.99141756e-09] [-3.48778916e-10 3.41026833e-09 1.99141756e-09] [-3.48778916e-10 -3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 3.41026833e-09 -1.99141756e-09] [-3.48778916e-10 3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 -3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 3.41026833e-09 1.99141756e-09] [-3.48778916e-10 -3.41026833e-09 1.99141756e-09] [ 3.48778916e-10 -3.41026833e-09 1.99141756e-09] [-3.48778916e-10 3.41026833e-09 1.99141756e-09] [-3.48778916e-10 -3.41026833e-09 -1.99141756e-09] [ 3.48778916e-10 3.41026833e-09 -1.99141756e-09] [-4.11772686e-09 -1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 -1.27711295e-09 5.18883972e-09] [-4.11772686e-09 1.27711295e-09 5.18883972e-09] [ 4.11772686e-09 1.27711295e-09 5.18883972e-09] [-4.11772686e-09 -1.27711295e-09 5.18883972e-09] [-4.11772686e-09 1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 -1.27711295e-09 -5.18883972e-09] [-4.11772686e-09 -1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 -1.27711295e-09 5.18883972e-09] [-4.11772686e-09 1.27711295e-09 5.18883972e-09] [ 4.11772686e-09 1.27711295e-09 5.18883972e-09] [-4.11772686e-09 -1.27711295e-09 5.18883972e-09] [-4.11772686e-09 1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 -1.27711295e-09 -5.18883972e-09] [-4.11772686e-09 -1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 -1.27711295e-09 5.18883972e-09] [-4.11772686e-09 1.27711295e-09 5.18883972e-09] [ 4.11772686e-09 1.27711295e-09 5.18883972e-09] [-4.11772686e-09 -1.27711295e-09 5.18883972e-09] [-4.11772686e-09 1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 -1.27711295e-09 -5.18883972e-09] [-4.11772686e-09 -1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 -1.27711295e-09 5.18883972e-09] [-4.11772686e-09 1.27711295e-09 5.18883972e-09] [ 4.11772686e-09 1.27711295e-09 5.18883972e-09] [-4.11772686e-09 -1.27711295e-09 5.18883972e-09] [-4.11772686e-09 1.27711295e-09 -5.18883972e-09] [ 4.11772686e-09 -1.27711295e-09 -5.18883972e-09] [ 1.37867909e-09 6.09527014e-09 9.35619001e-10] [-1.37867909e-09 -6.09527014e-09 9.35619001e-10] [-1.37867909e-09 6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 -6.09527014e-09 -9.35619001e-10] [-1.37867909e-09 -6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 -6.09527014e-09 9.35619001e-10] [-1.37867909e-09 6.09527014e-09 9.35619001e-10] [ 1.37867909e-09 6.09527014e-09 9.35619001e-10] [-1.37867909e-09 -6.09527014e-09 9.35619001e-10] [-1.37867909e-09 6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 -6.09527014e-09 -9.35619001e-10] [-1.37867909e-09 -6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 -6.09527014e-09 9.35619001e-10] [-1.37867909e-09 6.09527014e-09 9.35619001e-10] [ 1.37867909e-09 6.09527014e-09 9.35619001e-10] [-1.37867909e-09 -6.09527014e-09 9.35619001e-10] [-1.37867909e-09 6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 -6.09527014e-09 -9.35619001e-10] [-1.37867909e-09 -6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 -6.09527014e-09 9.35619001e-10] [-1.37867909e-09 6.09527014e-09 9.35619001e-10] [ 1.37867909e-09 6.09527014e-09 9.35619001e-10] [-1.37867909e-09 -6.09527014e-09 9.35619001e-10] [-1.37867909e-09 6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 -6.09527014e-09 -9.35619001e-10] [-1.37867909e-09 -6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 6.09527014e-09 -9.35619001e-10] [ 1.37867909e-09 -6.09527014e-09 9.35619001e-10] [-1.37867909e-09 6.09527014e-09 9.35619001e-10]] stress = [5.34483590e-10 3.78221290e-10 5.66473376e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -36.37376594113737 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.56244224 0.47462599 0.96861895] [0.56259607 0.42231653 0.84405628] [0.68756342 0.30502077 0.84383364] [0.56289625 0.14467979 0.71844491]] spacegroup = 70 cell = [[15.6083, 0, 0], [0, 1.776, 0], [0, 0, 31.043]] ========================================= Step Time Energy fmax BFGS: 0 13:24:07 -1898.396794 217.133095 BFGS: 1 13:24:09 -1912.548162 215.607995 BFGS: 2 13:24:12 -1923.851753 214.069624 BFGS: 3 13:24:14 -1934.463732 212.532669 BFGS: 4 13:24:15 -1945.173026 210.999867 BFGS: 5 13:24:16 -1956.038910 209.481485 BFGS: 6 13:24:17 -1966.982397 207.975910 BFGS: 7 13:24:19 -1977.725895 206.482357 BFGS: 8 13:24:20 -1988.392668 204.991196 BFGS: 9 13:24:21 -1999.060969 203.512447 BFGS: 10 13:24:22 -2009.775228 202.044528 BFGS: 11 13:24:23 -2020.516930 200.593640 BFGS: 12 13:24:24 -2031.221825 199.149664 BFGS: 13 13:24:26 -2041.684449 197.708252 BFGS: 14 13:24:27 -2051.949722 196.276211 BFGS: 15 13:24:29 -2062.176236 194.851615 BFGS: 16 13:24:30 -2072.417537 193.434428 BFGS: 17 13:24:31 -2082.675141 192.026228 BFGS: 18 13:24:32 -2092.898731 190.631480 BFGS: 19 13:24:32 -2102.976875 189.249596 BFGS: 20 13:24:33 -2113.085544 187.878587 BFGS: 21 13:24:34 -2123.144928 186.513106 BFGS: 22 13:24:35 -2133.029996 185.151616 BFGS: 23 13:24:36 -2142.798349 183.797725 BFGS: 24 13:24:38 -2152.525969 182.450665 BFGS: 25 13:24:39 -2162.287895 181.115798 BFGS: 26 13:24:42 -2172.081420 179.797003 BFGS: 27 13:24:44 -2181.826720 178.483881 BFGS: 28 13:24:46 -2191.509326 177.182043 BFGS: 29 13:24:47 -2201.028043 175.880815 BFGS: 30 13:24:49 -2210.394430 174.586123 BFGS: 31 13:24:51 -2219.618967 173.298166 BFGS: 32 13:24:51 -2228.733714 172.020349 BFGS: 33 13:24:52 -2237.754462 170.749979 BFGS: 34 13:24:53 -2246.694978 169.488456 BFGS: 35 13:24:54 -2255.558111 168.230341 BFGS: 36 13:24:55 -2264.353841 166.980009 BFGS: 37 13:24:56 -2273.084396 165.737388 BFGS: 38 13:24:57 -2281.750130 164.502444 BFGS: 39 13:24:58 -2290.352955 163.275146 BFGS: 40 13:24:58 -2298.893181 162.055447 BFGS: 41 13:24:59 -2307.371686 160.845341 BFGS: 42 13:25:00 -2315.785657 159.640670 BFGS: 43 13:25:02 -2324.145291 158.443548 BFGS: 44 13:25:03 -2332.440333 157.253788 BFGS: 45 13:25:04 -2340.676289 156.071401 BFGS: 46 13:25:05 -2348.851046 154.896315 BFGS: 47 13:25:06 -2356.966282 153.729715 BFGS: 48 13:25:06 -2365.021940 152.569113 BFGS: 49 13:25:07 -2373.018381 151.416432 BFGS: 50 13:25:08 -2380.956613 150.273042 BFGS: 51 13:25:09 -2388.834352 149.136733 BFGS: 52 13:25:10 -2396.653814 148.004517 BFGS: 53 13:25:12 -2404.415635 146.881282 BFGS: 54 13:25:13 -2412.120856 145.763045 BFGS: 55 13:25:14 -2419.769278 144.651693 BFGS: 56 13:25:16 -2427.359931 143.548188 BFGS: 57 13:25:17 -2434.894315 142.450508 BFGS: 58 13:25:18 -2442.372723 141.359606 BFGS: 59 13:25:19 -2449.794603 140.278278 BFGS: 60 13:25:20 -2457.160381 139.200774 BFGS: 61 13:25:21 -2464.472657 138.129941 BFGS: 62 13:25:23 -2471.728627 137.065698 BFGS: 63 13:25:24 -2478.930692 136.008025 BFGS: 64 13:25:25 -2486.078398 134.965384 BFGS: 65 13:25:26 -2493.171786 133.926482 BFGS: 66 13:25:29 -2500.212742 132.893606 BFGS: 67 13:25:30 -2507.201210 131.864150 BFGS: 68 13:25:32 -2514.138260 130.838668 BFGS: 69 13:25:33 -2521.022642 129.820258 BFGS: 70 13:25:34 -2527.851225 128.807319 BFGS: 71 13:25:35 -2534.630894 127.800724 BFGS: 72 13:25:36 -2541.359346 126.800331 BFGS: 73 13:25:38 -2548.036655 125.806113 BFGS: 74 13:25:39 -2554.663427 124.818034 BFGS: 75 13:25:40 -2561.239855 123.836055 BFGS: 76 13:25:41 -2567.766371 122.860140 BFGS: 77 13:25:42 -2574.243294 121.890252 BFGS: 78 13:25:43 -2580.671000 120.926356 BFGS: 79 13:25:43 -2587.049838 119.968415 BFGS: 80 13:25:45 -2593.380168 119.016394 BFGS: 81 13:25:46 -2599.662499 118.076021 BFGS: 82 13:25:46 -2605.895077 117.135663 BFGS: 83 13:25:47 -2612.080932 116.201147 BFGS: 84 13:25:48 -2618.220529 115.272427 BFGS: 85 13:25:49 -2624.313488 114.349457 BFGS: 86 13:25:50 -2630.360371 113.436288 BFGS: 87 13:25:51 -2636.359947 112.524667 BFGS: 88 13:25:52 -2642.315987 111.618751 BFGS: 89 13:25:53 -2648.225750 110.721299 BFGS: 90 13:25:54 -2654.089450 109.826523 BFGS: 91 13:25:56 -2659.909363 108.937309 BFGS: 92 13:25:57 -2665.685275 108.053610 BFGS: 93 13:25:58 -2671.417455 107.175394 BFGS: 94 13:25:59 -2677.106146 106.302627 BFGS: 95 13:26:00 -2682.751649 105.435276 BFGS: 96 13:26:02 -2688.354305 104.573987 BFGS: 97 13:26:03 -2693.914638 103.717391 BFGS: 98 13:26:05 -2699.433480 102.866120 BFGS: 99 13:26:06 -2704.910126 102.020135 BFGS: 100 13:26:07 -2710.345130 101.179405 BFGS: 101 13:26:08 -2715.738835 100.343901 BFGS: 102 13:26:10 -2721.091642 99.513593 BFGS: 103 13:26:11 -2726.403889 98.688449 BFGS: 104 13:26:12 -2731.675928 97.868441 BFGS: 105 13:26:13 -2736.908102 97.053539 BFGS: 106 13:26:14 -2742.100755 96.243712 BFGS: 107 13:26:15 -2747.254230 95.438933 BFGS: 108 13:26:17 -2752.368872 94.639171 BFGS: 109 13:26:18 -2757.445025 93.844397 BFGS: 110 13:26:19 -2762.483033 93.054584 BFGS: 111 13:26:20 -2767.483348 92.273203 BFGS: 112 13:26:21 -2772.441859 91.493158 BFGS: 113 13:26:22 -2777.366059 90.718015 BFGS: 114 13:26:24 -2782.253975 89.949623 BFGS: 115 13:26:26 -2787.107974 89.184294 BFGS: 116 13:26:27 -2791.925268 88.428138 BFGS: 117 13:26:28 -2796.701615 87.672085 BFGS: 118 13:26:29 -2801.445980 86.920931 BFGS: 119 13:26:31 -2806.156107 86.174485 BFGS: 120 13:26:33 -2810.832028 85.432734 BFGS: 121 13:26:34 -2815.474010 84.698427 BFGS: 122 13:26:36 -2820.081015 83.965917 BFGS: 123 13:26:38 -2824.657208 83.242124 BFGS: 124 13:26:39 -2829.195101 82.518778 BFGS: 125 13:26:41 -2833.703588 81.800068 BFGS: 126 13:26:42 -2838.180390 81.085897 BFGS: 127 13:26:43 -2842.625712 80.380232 BFGS: 128 13:26:45 -2847.040029 79.676031 BFGS: 129 13:26:46 -2851.420860 78.975272 BFGS: 130 13:26:48 -2855.772939 78.284270 BFGS: 131 13:26:49 -2860.093785 77.592388 BFGS: 132 13:26:50 -2864.387296 76.907692 BFGS: 133 13:26:51 -2868.646494 76.224526 BFGS: 134 13:26:52 -2872.880275 75.545772 BFGS: 135 13:26:53 -2877.085557 74.875339 BFGS: 136 13:26:54 -2881.261703 74.205165 BFGS: 137 13:26:55 -2885.411869 73.563588 BFGS: 138 13:26:56 -2889.530258 72.901790 BFGS: 139 13:26:57 -2893.625125 72.244327 BFGS: 140 13:26:58 -2897.693902 71.591083 BFGS: 141 13:26:58 -2901.737353 70.942045 BFGS: 142 13:26:59 -2905.755679 70.297188 BFGS: 143 13:27:00 -2909.749500 69.656495 BFGS: 144 13:27:01 -2913.719387 69.019948 BFGS: 145 13:27:02 -2917.666013 68.387531 BFGS: 146 13:27:03 -2921.590286 67.763229 BFGS: 147 13:27:04 -2925.490655 67.138890 BFGS: 148 13:27:05 -2929.370596 66.518739 BFGS: 149 13:27:06 -2933.230750 65.902662 BFGS: 150 13:27:07 -2937.071920 65.294647 BFGS: 151 13:27:08 -2940.891315 64.686601 BFGS: 152 13:27:09 -2944.697063 64.082703 BFGS: 153 13:27:10 -2948.486784 63.483762 BFGS: 154 13:27:10 -2952.262317 62.887946 BFGS: 155 13:27:12 -2956.023029 62.298007 BFGS: 156 13:27:13 -2959.772510 61.710238 BFGS: 157 13:27:14 -2963.514074 61.126537 BFGS: 158 13:27:15 -2967.248934 60.546904 BFGS: 159 13:27:16 -2970.978924 59.971339 BFGS: 160 13:27:17 -2974.706577 59.399853 BFGS: 161 13:27:19 -2978.434925 58.838067 BFGS: 162 13:27:20 -2982.170934 58.274795 BFGS: 163 13:27:20 -2985.912870 57.715660 BFGS: 164 13:27:21 -2989.665419 57.160648 BFGS: 165 13:27:23 -2993.433917 56.609774 BFGS: 166 13:27:24 -2997.223611 56.067282 BFGS: 167 13:27:25 -3001.037794 55.524369 BFGS: 168 13:27:26 -3004.882292 54.985598 BFGS: 169 13:27:27 -3008.761931 54.450601 BFGS: 170 13:27:28 -3012.676413 53.918987 BFGS: 171 13:27:29 -3016.622002 53.391387 BFGS: 172 13:27:30 -3020.587200 52.864752 BFGS: 173 13:27:31 -3024.556151 52.339494 BFGS: 174 13:27:33 -3028.506826 51.807816 BFGS: 175 13:27:35 -3032.412092 51.283130 BFGS: 176 13:27:36 -3036.253648 50.758317 BFGS: 177 13:27:37 -3040.012298 50.233285 BFGS: 178 13:27:38 -3043.669986 49.708213 BFGS: 179 13:27:39 -3047.208083 49.181524 BFGS: 180 13:27:40 -3050.602341 48.657475 BFGS: 181 13:27:41 -3053.820896 48.134415 BFGS: 182 13:27:42 -3056.835536 47.613248 BFGS: 183 13:27:43 -3059.680030 47.096085 BFGS: 184 13:27:44 -3062.562973 46.586883 BFGS: 185 13:27:45 -3065.533393 46.084542 BFGS: 186 13:27:46 -3068.661053 45.590281 BFGS: 187 13:27:49 -3071.958263 45.101102 BFGS: 188 13:27:50 -3075.737776 44.623561 BFGS: 189 13:27:51 -3078.852786 44.143335 BFGS: 190 13:27:52 -3082.384874 43.666740 BFGS: 191 13:27:53 -3085.611507 43.189919 BFGS: 192 13:27:54 -3088.503944 42.715902 BFGS: 193 13:27:56 -3091.389194 42.247023 BFGS: 194 13:27:57 -3094.346260 41.785264 BFGS: 195 13:27:58 -3097.381283 41.326456 BFGS: 196 13:27:59 -3100.513499 40.873197 BFGS: 197 13:28:00 -3103.762709 40.424287 BFGS: 198 13:28:01 -3107.152118 39.981592 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27.410329 BFGS: 532 13:41:30 -3926.579817 27.290815 BFGS: 533 13:41:31 -3929.036739 27.173986 BFGS: 534 13:41:32 -3931.462807 27.064204 BFGS: 535 13:41:32 -3933.836666 26.964631 BFGS: 536 13:41:33 -3936.203267 26.859422 BFGS: 537 13:41:34 -3938.536092 26.766031 BFGS: 538 13:41:35 -3940.842560 26.670428 BFGS: 539 13:41:36 -3943.107572 26.589578 BFGS: 540 13:41:36 -3945.341949 26.503635 BFGS: 541 13:41:37 -3947.526072 26.432259 BFGS: 542 13:41:38 -3949.676053 26.345007 BFGS: 543 13:41:39 -3951.773908 26.257122 BFGS: 544 13:41:40 -3953.815787 26.137443 BFGS: 545 13:41:41 -3955.847295 25.980751 BFGS: 546 13:41:42 -3957.839588 25.790043 BFGS: 547 13:41:43 -3959.815808 25.589039 BFGS: 548 13:41:44 -3961.779313 25.356400 BFGS: 549 13:41:45 -3963.711118 25.146823 BFGS: 550 13:41:46 -3965.649178 24.893497 BFGS: 551 13:41:47 -3967.547353 24.681966 BFGS: 552 13:41:48 -3969.465339 24.402068 BFGS: 553 13:41:48 -3971.311344 24.197805 BFGS: 554 13:41:49 -3973.208642 23.885773 BFGS: 555 13:41:50 -3975.022732 23.677120 BFGS: 556 13:41:51 -3976.876245 23.359472 BFGS: 557 13:41:52 -3978.675171 23.126167 BFGS: 558 13:41:53 -3980.510647 22.793449 BFGS: 559 13:41:53 -3982.291229 22.543419 BFGS: 560 13:41:54 -3984.094368 22.206731 BFGS: 561 13:41:55 -3985.848046 21.939459 BFGS: 562 13:41:56 -3987.628038 21.593299 BFGS: 563 13:41:57 -3989.363823 21.305890 BFGS: 564 13:41:58 -3991.114982 20.958190 BFGS: 565 13:41:59 -3992.829278 20.653836 BFGS: 566 13:41:59 -3994.550785 20.304263 BFGS: 567 13:42:00 -3996.241710 19.986453 BFGS: 568 13:42:02 -3997.934441 19.634878 BFGS: 569 13:42:04 -3999.585546 19.317709 BFGS: 570 13:42:06 -4001.251293 18.963761 BFGS: 571 13:42:07 -4002.892021 18.630244 BFGS: 572 13:42:09 -4004.528758 18.273259 BFGS: 573 13:42:09 -4006.144482 17.934212 BFGS: 574 13:42:12 -4007.752651 17.580339 BFGS: 575 13:42:14 -4009.343154 17.236198 BFGS: 576 13:42:16 -4010.924905 16.880914 BFGS: 577 13:42:19 -4012.490001 16.535117 BFGS: 578 13:42:22 -4014.045870 16.180753 BFGS: 579 13:42:25 -4015.587050 15.837625 BFGS: 580 13:42:27 -4017.117007 15.483420 BFGS: 581 13:42:28 -4018.629592 15.138957 BFGS: 582 13:42:31 -4020.128233 14.791511 BFGS: 583 13:42:33 -4021.604353 14.455850 BFGS: 584 13:42:35 -4023.081112 14.105943 BFGS: 585 13:42:37 -4024.538960 13.770886 BFGS: 586 13:42:39 -4025.988901 13.424296 BFGS: 587 13:42:41 -4027.419958 13.091291 BFGS: 588 13:42:42 -4028.841603 12.750790 BFGS: 589 13:42:44 -4030.243130 12.422567 BFGS: 590 13:42:46 -4031.633905 12.145430 BFGS: 591 13:42:48 -4033.007029 11.987589 BFGS: 592 13:42:50 -4034.365275 12.027662 BFGS: 593 13:42:52 -4035.705930 12.067828 BFGS: 594 13:42:53 -4037.031060 12.103990 BFGS: 595 13:42:54 -4038.337924 12.133121 BFGS: 596 13:42:54 -4039.627996 12.156975 BFGS: 597 13:42:55 -4040.898928 12.172985 BFGS: 598 13:42:56 -4042.151771 12.182446 BFGS: 599 13:42:57 -4043.385041 12.183146 BFGS: 600 13:42:59 -4044.597471 12.181275 BFGS: 601 13:43:00 -4045.793608 12.160422 BFGS: 602 13:43:01 -4046.966154 12.137128 BFGS: 603 13:43:02 -4048.117800 12.098069 BFGS: 604 13:43:03 -4049.248257 12.052335 BFGS: 605 13:43:04 -4050.355917 11.991338 BFGS: 606 13:43:05 -4051.443009 11.920895 BFGS: 607 13:43:07 -4052.508111 11.834254 BFGS: 608 13:43:08 -4053.537920 11.736387 BFGS: 609 13:43:09 -4054.561118 11.624902 BFGS: 610 13:43:10 -4055.559171 11.498421 BFGS: 611 13:43:10 -4056.532437 11.356269 BFGS: 612 13:43:11 -4057.497307 11.197574 BFGS: 613 13:43:12 -4058.446537 11.023772 BFGS: 614 13:43:13 -4059.369518 10.826063 BFGS: 615 13:43:14 -4060.285411 10.611472 BFGS: 616 13:43:15 -4061.186705 10.373473 BFGS: 617 13:43:16 -4062.073856 10.115699 BFGS: 618 13:43:17 -4062.953731 9.831908 BFGS: 619 13:43:18 -4063.820132 9.526201 BFGS: 620 13:43:19 -4064.682015 9.190233 BFGS: 621 13:43:21 -4065.532307 8.828323 BFGS: 622 13:43:22 -4066.373153 8.433441 BFGS: 623 13:43:23 -4067.201240 8.238381 BFGS: 624 13:43:24 -4068.015773 8.262338 BFGS: 625 13:43:26 -4068.812908 8.272390 BFGS: 626 13:43:28 -4069.587943 8.267893 BFGS: 627 13:43:30 -4070.332197 8.244888 BFGS: 628 13:43:31 -4071.039250 8.197776 BFGS: 629 13:43:32 -4071.696825 8.238650 BFGS: 630 13:43:33 -4072.240755 8.337859 BFGS: 631 13:43:35 -4072.674643 8.831345 BFGS: 632 13:43:35 -4072.957433 9.020147 BFGS: 633 13:43:39 -4073.443322 9.251769 BFGS: 634 13:43:41 -4073.806144 9.595849 BFGS: 635 13:43:44 -4074.176810 9.882992 BFGS: 636 13:43:46 -4074.551478 10.144461 BFGS: 637 13:43:48 -4074.920741 10.349632 BFGS: 638 13:43:49 -4075.242331 10.463404 BFGS: 639 13:43:51 -4075.536826 10.488502 BFGS: 640 13:43:54 -4075.827357 10.440852 BFGS: 641 13:43:56 -4076.124389 10.311727 BFGS: 642 13:43:57 -4076.445183 10.101641 BFGS: 643 13:43:59 -4076.785439 9.815283 BFGS: 644 13:44:00 -4077.072972 9.549283 BFGS: 645 13:44:01 -4077.339062 9.299056 BFGS: 646 13:44:02 -4077.598652 9.066909 BFGS: 647 13:44:04 -4077.864681 8.852109 BFGS: 648 13:44:04 -4078.142882 8.784010 BFGS: 649 13:44:05 -4078.436262 9.079634 BFGS: 650 13:44:06 -4078.748109 9.423360 BFGS: 651 13:44:07 -4079.067486 9.706548 BFGS: 652 13:44:08 -4079.439524 10.151005 BFGS: 653 13:44:09 -4079.840706 10.375520 BFGS: 654 13:44:10 -4080.172587 10.794740 BFGS: 655 13:44:11 -4080.478743 11.241020 BFGS: 656 13:44:12 -4080.765039 11.704873 BFGS: 657 13:44:14 -4081.036515 12.143384 BFGS: 658 13:44:15 -4081.290596 12.588762 BFGS: 659 13:44:17 -4081.528497 13.028605 BFGS: 660 13:44:19 -4081.753595 13.468332 BFGS: 661 13:44:20 -4081.967847 13.891085 BFGS: 662 13:44:21 -4082.169089 14.290634 BFGS: 663 13:44:22 -4082.361153 14.655125 BFGS: 664 13:44:23 -4082.530285 14.934948 BFGS: 665 13:44:24 -4082.676631 15.130615 BFGS: 666 13:44:25 -4082.804177 15.251307 BFGS: 667 13:44:27 -4082.916943 15.295235 BFGS: 668 13:44:28 -4083.016396 15.269642 BFGS: 669 13:44:30 -4083.105021 15.167054 BFGS: 670 13:44:32 -4083.183897 14.984410 BFGS: 671 13:44:33 -4083.249471 14.724249 BFGS: 672 13:44:35 -4083.291152 14.486538 BFGS: 673 13:44:36 -4083.318330 14.249949 BFGS: 674 13:44:38 -4083.332643 14.128570 BFGS: 675 13:44:39 -4083.343413 13.967809 BFGS: 676 13:44:41 -4083.348908 13.922548 BFGS: 677 13:44:43 -4083.373890 13.748662 BFGS: 678 13:44:45 -4083.415279 13.576973 BFGS: 679 13:44:46 -4083.527015 13.239074 BFGS: 680 13:44:49 -4083.777140 12.712449 BFGS: 681 13:44:51 -4084.254356 11.960295 BFGS: 682 13:44:53 -4084.741727 11.412483 BFGS: 683 13:44:57 -4085.297434 10.910061 BFGS: 684 13:45:00 -4085.918328 10.428253 BFGS: 685 13:45:02 -4086.597976 9.948870 BFGS: 686 13:45:05 -4087.335058 9.458276 BFGS: 687 13:45:06 -4088.118822 8.953075 BFGS: 688 13:45:07 -4088.927694 8.441817 BFGS: 689 13:45:09 -4089.765562 7.903374 BFGS: 690 13:45:11 -4090.609036 7.348868 BFGS: 691 13:45:12 -4091.445464 6.774771 BFGS: 692 13:45:13 -4092.256215 6.737324 BFGS: 693 13:45:14 -4093.027046 6.806490 BFGS: 694 13:45:16 -4093.741702 6.869927 BFGS: 695 13:45:17 -4094.386805 6.936570 BFGS: 696 13:45:17 -4094.945020 6.982125 BFGS: 697 13:45:18 -4095.411566 7.020291 BFGS: 698 13:45:19 -4095.764952 7.044788 BFGS: 699 13:45:20 -4096.006968 7.055257 BFGS: 700 13:45:22 -4096.128471 7.034298 BFGS: 701 13:45:23 -4096.166233 7.017643 BFGS: 702 13:45:23 -4096.393704 6.849779 BFGS: 703 13:45:24 -4096.674144 6.621700 BFGS: 704 13:45:25 -4096.940511 6.378672 BFGS: 705 13:45:26 -4097.236160 6.143642 BFGS: 706 13:45:27 -4097.536450 5.911933 BFGS: 707 13:45:28 -4097.845257 5.681393 BFGS: 708 13:45:29 -4098.152670 5.451032 BFGS: 709 13:45:30 -4098.458017 5.372174 BFGS: 710 13:45:31 -4098.757251 5.380308 BFGS: 711 13:45:31 -4099.048916 5.386587 BFGS: 712 13:45:33 -4099.330753 5.390903 BFGS: 713 13:45:34 -4099.601166 5.395860 BFGS: 714 13:45:34 -4099.859422 5.395933 BFGS: 715 13:45:36 -4100.101765 5.389200 BFGS: 716 13:45:37 -4100.326989 5.387198 BFGS: 717 13:45:38 -4100.534651 5.381832 BFGS: 718 13:45:39 -4100.723157 5.374675 BFGS: 719 13:45:41 -4100.891123 5.365868 BFGS: 720 13:45:42 -4101.037115 5.355083 BFGS: 721 13:45:43 -4101.159934 5.342429 BFGS: 722 13:45:44 -4101.258492 5.327578 BFGS: 723 13:45:45 -4101.331732 5.310422 BFGS: 724 13:45:46 -4101.378684 5.290250 BFGS: 725 13:45:47 -4101.398525 5.265679 BFGS: 726 13:45:48 -4101.400728 5.259009 BFGS: 727 13:45:49 -4101.406249 5.236889 BFGS: 728 13:45:50 -4101.409595 5.222904 BFGS: 729 13:45:51 -4101.415640 5.202492 BFGS: 730 13:45:52 -4101.422088 5.186392 BFGS: 731 13:45:53 -4101.435794 5.164806 BFGS: 732 13:45:55 -4101.465776 5.123350 BFGS: 733 13:45:55 -4101.522117 5.058556 BFGS: 734 13:45:56 -4101.594604 4.982597 BFGS: 735 13:45:58 -4101.681501 4.898950 BFGS: 736 13:45:59 -4101.780118 4.807795 BFGS: 737 13:46:00 -4101.887378 4.715561 BFGS: 738 13:46:00 -4101.999919 4.612658 BFGS: 739 13:46:01 -4102.115379 4.504180 BFGS: 740 13:46:02 -4102.230355 4.390430 BFGS: 741 13:46:03 -4102.341328 4.271628 BFGS: 742 13:46:03 -4102.444625 4.147950 BFGS: 743 13:46:04 -4102.536452 4.019417 BFGS: 744 13:46:05 -4102.612946 3.891066 BFGS: 745 13:46:05 -4102.669258 3.752974 BFGS: 746 13:46:06 -4102.701163 3.607403 BFGS: 747 13:46:08 -4102.705631 3.543068 BFGS: 748 13:46:09 -4102.706039 3.545707 BFGS: 749 13:46:11 -4102.706751 3.564761 BFGS: 750 13:46:12 -4102.706815 3.568051 BFGS: 751 13:46:13 -4102.706883 3.573306 BFGS: 752 13:46:14 -4102.706966 3.576331 BFGS: 753 13:46:15 -4102.707246 3.581832 BFGS: 754 13:46:16 -4102.707877 3.588056 BFGS: 755 13:46:16 -4102.709577 3.596634 BFGS: 756 13:46:17 -4102.713904 3.607385 BFGS: 757 13:46:18 -4102.725231 3.620352 BFGS: 758 13:46:19 -4102.754601 3.632525 BFGS: 759 13:46:19 -4102.819155 3.633537 BFGS: 760 13:46:20 -4102.931639 3.614500 BFGS: 761 13:46:21 -4103.116218 3.568931 BFGS: 762 13:46:22 -4103.402483 3.492680 BFGS: 763 13:46:24 -4103.753011 3.384922 BFGS: 764 13:46:25 -4104.073303 3.290132 BFGS: 765 13:46:26 -4104.376609 3.197083 BFGS: 766 13:46:27 -4104.675822 3.107448 BFGS: 767 13:46:28 -4104.971644 3.020329 BFGS: 768 13:46:29 -4105.265983 2.934982 BFGS: 769 13:46:30 -4105.559875 2.850991 BFGS: 770 13:46:31 -4105.854095 2.768060 BFGS: 771 13:46:33 -4106.149350 2.685998 BFGS: 772 13:46:33 -4106.446512 2.609865 BFGS: 773 13:46:34 -4106.740575 2.528908 BFGS: 774 13:46:37 -4107.043050 2.448716 BFGS: 775 13:46:39 -4107.352262 2.374440 BFGS: 776 13:46:41 -4107.664556 2.295510 BFGS: 777 13:46:44 -4107.994081 2.217544 BFGS: 778 13:46:46 -4108.343446 2.143251 BFGS: 779 13:46:47 -4108.721432 2.068017 BFGS: 780 13:46:48 -4109.138941 1.994829 BFGS: 781 13:46:49 -4109.514859 1.913027 BFGS: 782 13:46:51 -4109.880765 1.826883 BFGS: 783 13:46:53 -4110.251012 1.736328 BFGS: 784 13:46:54 -4110.625145 1.642247 BFGS: 785 13:46:54 -4111.002725 1.545157 BFGS: 786 13:46:55 -4111.383969 1.507758 BFGS: 787 13:46:56 -4111.779769 1.643856 BFGS: 788 13:46:57 -4112.173372 1.787956 BFGS: 789 13:46:59 -4112.572403 1.939231 BFGS: 790 13:47:00 -4112.968662 2.094464 BFGS: 791 13:47:01 -4113.366097 2.257000 BFGS: 792 13:47:02 -4113.773335 2.428674 BFGS: 793 13:47:04 -4114.185634 2.609864 BFGS: 794 13:47:05 -4114.605217 2.797808 BFGS: 795 13:47:06 -4115.018358 2.982273 BFGS: 796 13:47:07 -4115.428956 3.169025 BFGS: 797 13:47:09 -4115.840001 3.354872 BFGS: 798 13:47:10 -4116.270985 3.565752 BFGS: 799 13:47:12 -4116.701704 3.694121 BFGS: 800 13:47:13 -4117.159705 3.889217 BFGS: 801 13:47:15 -4117.637149 4.105684 BFGS: 802 13:47:17 -4118.122922 4.356358 BFGS: 803 13:47:18 -4118.605979 4.647771 BFGS: 804 13:47:20 -4119.211926 4.940168 BFGS: 805 13:47:21 -4120.226185 5.295615 BFGS: 806 13:47:22 -4121.072950 5.522918 BFGS: 807 13:47:23 -4121.919090 5.707964 BFGS: 808 13:47:24 -4122.785756 5.879301 BFGS: 809 13:47:25 -4123.688614 6.021592 BFGS: 810 13:47:26 -4124.650891 6.151970 BFGS: 811 13:47:27 -4125.706877 6.247475 BFGS: 812 13:47:28 -4126.827194 6.385222 BFGS: 813 13:47:29 -4128.017476 6.434824 BFGS: 814 13:47:30 -4129.198166 6.539567 BFGS: 815 13:47:31 -4130.377810 6.570847 BFGS: 816 13:47:33 -4131.547057 6.580773 BFGS: 817 13:47:34 -4132.701011 6.557115 BFGS: 818 13:47:35 -4133.847508 6.491545 BFGS: 819 13:47:36 -4134.987825 6.401373 BFGS: 820 13:47:36 -4136.122388 6.251001 BFGS: 821 13:47:37 -4137.267178 6.065343 BFGS: 822 13:47:38 -4138.457420 5.793390 BFGS: 823 13:47:39 -4139.718621 5.498494 BFGS: 824 13:47:40 -4141.044046 5.192397 BFGS: 825 13:47:40 -4141.980768 5.379454 BFGS: 826 13:47:41 -4143.233964 5.369274 BFGS: 827 13:47:42 -4144.437537 5.281027 BFGS: 828 13:47:43 -4145.569704 4.798922 BFGS: 829 13:47:44 -4146.510374 4.392516 BFGS: 830 13:47:45 -4147.359757 3.872834 BFGS: 831 13:47:45 -4148.069555 3.355031 BFGS: 832 13:47:46 -4148.648526 2.822383 BFGS: 833 13:47:47 -4149.104082 2.300857 BFGS: 834 13:47:48 -4149.452428 1.776240 BFGS: 835 13:47:49 -4149.697990 1.425119 BFGS: 836 13:47:50 -4149.856415 1.320316 BFGS: 837 13:47:51 -4149.941903 1.200436 BFGS: 838 13:47:53 -4149.973994 1.097557 BFGS: 839 13:47:54 -4149.992104 0.996659 BFGS: 840 13:47:55 -4150.003513 0.955773 BFGS: 841 13:47:57 -4150.037531 0.829592 BFGS: 842 13:47:58 -4150.064661 0.765015 BFGS: 843 13:47:59 -4150.084679 0.720981 BFGS: 844 13:48:00 -4150.099466 0.612638 BFGS: 845 13:48:01 -4150.115623 0.611237 BFGS: 846 13:48:02 -4150.131162 0.614082 BFGS: 847 13:48:03 -4150.154456 0.589058 BFGS: 848 13:48:04 -4150.186768 0.501962 BFGS: 849 13:48:06 -4150.216252 0.457914 BFGS: 850 13:48:08 -4150.242502 0.471098 BFGS: 851 13:48:10 -4150.264130 0.397589 BFGS: 852 13:48:11 -4150.277828 0.211993 BFGS: 853 13:48:13 -4150.280244 0.080588 BFGS: 854 13:48:14 -4150.280753 0.020673 BFGS: 855 13:48:16 -4150.280826 0.004135 BFGS: 856 13:48:17 -4150.280828 0.001307 BFGS: 857 13:48:19 -4150.280829 0.000374 BFGS: 858 13:48:20 -4150.280829 0.000122 BFGS: 859 13:48:21 -4150.280829 0.000030 BFGS: 860 13:48:22 -4150.280829 0.000009 BFGS: 861 13:48:24 -4150.280829 0.000001 BFGS: 862 13:48:25 -4150.280829 0.000000 BFGS: 863 13:48:28 -4150.280829 0.000000 BFGS: 864 13:48:31 -4150.280829 0.000000 BFGS: 865 13:48:33 -4150.280829 0.000000 Minimization converged after 865 steps. Maximum force component: 5.158706631951871e-09 eV/Angstrom Maximum stress component: 6.281016874392232e-11 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', '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', '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', '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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.56026367 0.76402041 0.96931975] [0.43973633 0.23597959 0.96931975] [0.43973633 0.76402041 0.03068025] [0.56026367 0.23597959 0.03068025] [0.68973633 0.48597959 0.28068025] [0.81026367 0.01402041 0.28068025] [0.81026367 0.48597959 0.21931975] [0.68973633 0.01402041 0.21931975] [0.56026367 0.26402041 0.46931975] [0.43973633 0.73597959 0.46931975] [0.43973633 0.26402041 0.53068025] [0.56026367 0.73597959 0.53068025] [0.68973633 0.98597959 0.78068025] [0.81026367 0.51402041 0.78068025] [0.81026367 0.98597959 0.71931975] [0.68973633 0.51402041 0.71931975] [0.06026367 0.76402041 0.46931975] [0.93973633 0.23597959 0.46931975] [0.93973633 0.76402041 0.53068025] [0.06026367 0.23597959 0.53068025] [0.18973633 0.48597959 0.78068025] [0.31026367 0.01402041 0.78068025] [0.31026367 0.48597959 0.71931975] [0.18973633 0.01402041 0.71931975] [0.06026367 0.26402041 0.96931975] [0.93973633 0.73597959 0.96931975] [0.93973633 0.26402041 0.03068025] [0.06026367 0.73597959 0.03068025] [0.18973633 0.98597959 0.28068025] [0.31026367 0.51402041 0.28068025] [0.31026367 0.98597959 0.21931975] [0.18973633 0.51402041 0.21931975] [0.56659145 0.88835615 0.84473374] [0.43340855 0.11164385 0.84473374] [0.43340855 0.88835615 0.15526626] [0.56659145 0.11164385 0.15526626] [0.68340855 0.36164385 0.40526626] [0.81659145 0.13835615 0.40526626] [0.81659145 0.36164385 0.09473374] [0.68340855 0.13835615 0.09473374] [0.56659145 0.38835615 0.34473374] [0.43340855 0.61164385 0.34473374] [0.43340855 0.38835615 0.65526626] [0.56659145 0.61164385 0.65526626] [0.68340855 0.86164385 0.90526626] [0.81659145 0.63835615 0.90526626] [0.81659145 0.86164385 0.59473374] [0.68340855 0.63835615 0.59473374] [0.06659145 0.88835615 0.34473374] [0.93340855 0.11164385 0.34473374] [0.93340855 0.88835615 0.65526626] [0.06659145 0.11164385 0.65526626] [0.18340855 0.36164385 0.90526626] [0.31659145 0.13835615 0.90526626] [0.31659145 0.36164385 0.59473374] [0.18340855 0.13835615 0.59473374] [0.06659145 0.38835615 0.84473374] [0.93340855 0.61164385 0.84473374] [0.93340855 0.38835615 0.15526626] [0.06659145 0.61164385 0.15526626] [0.18340855 0.86164385 0.40526626] [0.31659145 0.63835615 0.40526626] [0.31659145 0.86164385 0.09473374] [0.18340855 0.63835615 0.09473374] [0.68808025 0.44592213 0.84232844] [0.31191975 0.55407787 0.84232844] [0.31191975 0.44592213 0.15767156] [0.68808025 0.55407787 0.15767156] [0.56191975 0.80407787 0.40767156] [0.93808025 0.69592213 0.40767156] [0.93808025 0.80407787 0.09232844] [0.56191975 0.69592213 0.09232844] [0.68808025 0.94592213 0.34232844] [0.31191975 0.05407787 0.34232844] [0.31191975 0.94592213 0.65767156] [0.68808025 0.05407787 0.65767156] [0.56191975 0.30407787 0.90767156] [0.93808025 0.19592213 0.90767156] [0.93808025 0.30407787 0.59232844] [0.56191975 0.19592213 0.59232844] [0.18808025 0.44592213 0.34232844] [0.81191975 0.55407787 0.34232844] [0.81191975 0.44592213 0.65767156] [0.18808025 0.55407787 0.65767156] [0.06191975 0.80407787 0.90767156] [0.43808025 0.69592213 0.90767156] [0.43808025 0.80407787 0.59232844] [0.06191975 0.69592213 0.59232844] [0.18808025 0.94592213 0.84232844] [0.81191975 0.05407787 0.84232844] [0.81191975 0.94592213 0.15767156] [0.18808025 0.05407787 0.15767156] [0.06191975 0.30407787 0.40767156] [0.43808025 0.19592213 0.40767156] [0.43808025 0.30407787 0.09232844] [0.06191975 0.19592213 0.09232844] [0.56893024 0.03269309 0.71848379] [0.43106976 0.96730691 0.71848379] [0.43106976 0.03269309 0.28151621] [0.56893024 0.96730691 0.28151621] [0.68106976 0.21730691 0.53151621] [0.81893024 0.28269309 0.53151621] [0.81893024 0.21730691 0.96848379] [0.68106976 0.28269309 0.96848379] [0.56893024 0.53269309 0.21848379] [0.43106976 0.46730691 0.21848379] [0.43106976 0.53269309 0.78151621] [0.56893024 0.46730691 0.78151621] [0.68106976 0.71730691 0.03151621] [0.81893024 0.78269309 0.03151621] [0.81893024 0.71730691 0.46848379] [0.68106976 0.78269309 0.46848379] [0.06893024 0.03269309 0.21848379] [0.93106976 0.96730691 0.21848379] [0.93106976 0.03269309 0.78151621] [0.06893024 0.96730691 0.78151621] [0.18106976 0.21730691 0.03151621] [0.31893024 0.28269309 0.03151621] [0.31893024 0.21730691 0.46848379] [0.18106976 0.28269309 0.46848379] [0.06893024 0.53269309 0.71848379] [0.93106976 0.46730691 0.71848379] [0.93106976 0.53269309 0.28151621] [0.06893024 0.46730691 0.28151621] [0.18106976 0.71730691 0.53151621] [0.31893024 0.78269309 0.53151621] [0.31893024 0.71730691 0.96848379] [0.18106976 0.78269309 0.96848379]] cellpar = Cell([14.373534286852289, 2.0626088148851687, 28.078409342238956]) forces = [[-7.72548569e-10 -1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 -1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 1.97825881e-09 -5.15870663e-09] [ 7.72548569e-10 1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 -1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 -1.97825881e-09 5.15870663e-09] [-7.72548569e-10 -1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 -1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 1.97825881e-09 -5.15870663e-09] [ 7.72548569e-10 1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 -1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 -1.97825881e-09 5.15870663e-09] [-7.72548569e-10 -1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 -1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 1.97825881e-09 -5.15870663e-09] [ 7.72548569e-10 1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 -1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 -1.97825881e-09 5.15870663e-09] [-7.72548569e-10 -1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 -1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 1.97825881e-09 -5.15870663e-09] [ 7.72548569e-10 1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 -1.97825881e-09 -5.15870663e-09] [-7.72548569e-10 1.97825881e-09 5.15870663e-09] [ 7.72548569e-10 -1.97825881e-09 5.15870663e-09] [-1.82282370e-09 4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 -4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 -4.94765122e-10 -5.77585778e-11] [ 1.82282370e-09 -4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 -4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 4.94765122e-10 5.77585778e-11] [-1.82282370e-09 4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 -4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 -4.94765122e-10 -5.77585778e-11] [ 1.82282370e-09 -4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 -4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 4.94765122e-10 5.77585778e-11] [-1.82282370e-09 4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 -4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 -4.94765122e-10 -5.77585778e-11] [ 1.82282370e-09 -4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 -4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 4.94765122e-10 5.77585778e-11] [-1.82282370e-09 4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 -4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 -4.94765122e-10 -5.77585778e-11] [ 1.82282370e-09 -4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 4.94765122e-10 -5.77585778e-11] [-1.82282370e-09 -4.94765122e-10 5.77585778e-11] [ 1.82282370e-09 4.94765122e-10 5.77585778e-11] [-1.56039243e-09 -6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 -6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 6.31542181e-10 -9.79285362e-10] [ 1.56039243e-09 6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 -6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 -6.31542181e-10 9.79285362e-10] [-1.56039243e-09 -6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 -6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 6.31542181e-10 -9.79285362e-10] [ 1.56039243e-09 6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 -6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 -6.31542181e-10 9.79285362e-10] [-1.56039243e-09 -6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 -6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 6.31542181e-10 -9.79285362e-10] [ 1.56039243e-09 6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 -6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 -6.31542181e-10 9.79285362e-10] [-1.56039243e-09 -6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 -6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 6.31542181e-10 -9.79285362e-10] [ 1.56039243e-09 6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 -6.31542181e-10 -9.79285362e-10] [-1.56039243e-09 6.31542181e-10 9.79285362e-10] [ 1.56039243e-09 -6.31542181e-10 9.79285362e-10] [ 7.42305933e-10 -3.44300526e-10 1.92678733e-11] [-7.42305933e-10 3.44300526e-10 1.92678733e-11] [-7.42305933e-10 -3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 3.44300526e-10 -1.92678733e-11] [-7.42305933e-10 3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 -3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 3.44300526e-10 1.92678733e-11] [-7.42305933e-10 -3.44300526e-10 1.92678733e-11] [ 7.42305933e-10 -3.44300526e-10 1.92678733e-11] [-7.42305933e-10 3.44300526e-10 1.92678733e-11] [-7.42305933e-10 -3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 3.44300526e-10 -1.92678733e-11] [-7.42305933e-10 3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 -3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 3.44300526e-10 1.92678733e-11] [-7.42305933e-10 -3.44300526e-10 1.92678733e-11] [ 7.42305933e-10 -3.44300526e-10 1.92678733e-11] [-7.42305933e-10 3.44300526e-10 1.92678733e-11] [-7.42305933e-10 -3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 3.44300526e-10 -1.92678733e-11] [-7.42305933e-10 3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 -3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 3.44300526e-10 1.92678733e-11] [-7.42305933e-10 -3.44300526e-10 1.92678733e-11] [ 7.42305933e-10 -3.44300526e-10 1.92678733e-11] [-7.42305933e-10 3.44300526e-10 1.92678733e-11] [-7.42305933e-10 -3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 3.44300526e-10 -1.92678733e-11] [-7.42305933e-10 3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 -3.44300526e-10 -1.92678733e-11] [ 7.42305933e-10 3.44300526e-10 1.92678733e-11] [-7.42305933e-10 -3.44300526e-10 1.92678733e-11]] stress = [-7.53745142e-12 3.42852662e-11 6.28101687e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -32.42406897279918 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF128_70_4h, while relaxed is A_cF4_225_a. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3