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 14:04:15 -778.598346 23.949086 BFGS: 1 14:04:16 -852.451508 14.661035 BFGS: 2 14:04:17 -855.707373 14.673734 BFGS: 3 14:04:18 -857.964986 14.692920 BFGS: 4 14:04:20 -859.814700 14.712820 BFGS: 5 14:04:21 -861.431760 14.737166 BFGS: 6 14:04:22 -862.906427 14.759828 BFGS: 7 14:04:23 -864.291544 14.783135 BFGS: 8 14:04:24 -865.616619 14.806897 BFGS: 9 14:04:25 -866.899280 14.830948 BFGS: 10 14:04:26 -868.150453 14.858369 BFGS: 11 14:04:27 -869.377341 14.882912 BFGS: 12 14:04:28 -870.585702 14.907639 BFGS: 13 14:04:29 -871.779948 14.932532 BFGS: 14 14:04:30 -872.963452 14.957540 BFGS: 15 14:04:32 -874.138934 14.982683 BFGS: 16 14:04:33 -875.308494 15.007902 BFGS: 17 14:04:34 -876.473879 15.033228 BFGS: 18 14:04:35 -877.636426 15.058610 BFGS: 19 14:04:36 -878.797265 15.084068 BFGS: 20 14:04:37 -879.957250 15.109573 BFGS: 21 14:04:39 -881.117425 15.137163 BFGS: 22 14:04:40 -882.279081 15.162755 BFGS: 23 14:04:41 -883.441475 15.188402 BFGS: 24 14:04:42 -884.605462 15.219410 BFGS: 25 14:04:43 -885.770855 15.245178 BFGS: 26 14:04:44 -886.939186 15.271015 BFGS: 27 14:04:45 -888.111641 15.296921 BFGS: 28 14:04:46 -889.289782 15.322959 BFGS: 29 14:04:47 -890.477393 15.349059 BFGS: 30 14:04:48 -891.675892 15.380583 BFGS: 31 14:04:49 -892.888581 15.406946 BFGS: 32 14:04:50 -894.121211 15.433468 BFGS: 33 14:04:52 -895.381330 15.460213 BFGS: 34 14:04:53 -896.678333 15.487232 BFGS: 35 14:04:54 -898.020339 15.514584 BFGS: 36 14:04:55 -899.406507 15.542261 BFGS: 37 14:04:56 -900.825761 15.570198 BFGS: 38 14:04:58 -902.270818 15.598347 BFGS: 39 14:04:59 -903.741458 15.626711 BFGS: 40 14:05:00 -905.239124 15.656435 BFGS: 41 14:05:01 -906.764726 15.685269 BFGS: 42 14:05:02 -908.321132 15.714355 BFGS: 43 14:05:03 -909.909038 15.743711 BFGS: 44 14:05:04 -911.530456 15.773060 BFGS: 45 14:05:06 -913.184058 15.799994 BFGS: 46 14:05:07 -914.874449 15.830251 BFGS: 47 14:05:08 -916.605869 15.860863 BFGS: 48 14:05:09 -918.378442 15.892262 BFGS: 49 14:05:10 -920.192917 15.928350 BFGS: 50 14:05:12 -922.052420 15.960099 BFGS: 51 14:05:13 -923.964151 15.990560 BFGS: 52 14:05:14 -925.923698 16.023180 BFGS: 53 14:05:15 -927.940461 16.056306 BFGS: 54 14:05:16 -930.013780 16.089926 BFGS: 55 14:05:17 -932.147082 16.126344 BFGS: 56 14:05:18 -934.339579 16.161020 BFGS: 57 14:05:19 -936.604105 16.196318 BFGS: 58 14:05:21 -938.938734 16.232229 BFGS: 59 14:05:22 -941.347603 16.268790 BFGS: 60 14:05:23 -943.834908 16.306038 BFGS: 61 14:05:24 -946.405359 16.342350 BFGS: 62 14:05:25 -949.057500 16.382848 BFGS: 63 14:05:26 -951.796523 16.422349 BFGS: 64 14:05:27 -954.648079 16.462781 BFGS: 65 14:05:28 -957.602533 16.504111 BFGS: 66 14:05:29 -960.667111 16.546276 BFGS: 67 14:05:30 -963.838801 16.589478 BFGS: 68 14:05:31 -967.141879 16.633816 BFGS: 69 14:05:32 -970.574589 16.679267 BFGS: 70 14:05:34 -974.145271 16.724936 BFGS: 71 14:05:35 -977.856032 16.772768 BFGS: 72 14:05:36 -981.727831 16.825729 BFGS: 73 14:05:37 -985.752432 16.876284 BFGS: 74 14:05:38 -989.952496 16.928289 BFGS: 75 14:05:39 -994.333577 16.981799 BFGS: 76 14:05:40 -998.928908 17.037106 BFGS: 77 14:05:41 -1003.729562 17.094128 BFGS: 78 14:05:42 -1008.750494 17.152976 BFGS: 79 14:05:44 -1014.005272 17.213753 BFGS: 80 14:05:45 -1019.510174 17.276640 BFGS: 81 14:05:46 -1025.258600 17.341427 BFGS: 82 14:05:47 -1031.315875 17.413194 BFGS: 83 14:05:48 -1037.625756 17.482478 BFGS: 84 14:05:49 -1044.307495 17.554764 BFGS: 85 14:05:51 -1051.326503 17.635589 BFGS: 86 14:05:52 -1058.703703 17.713449 BFGS: 87 14:05:53 -1066.483803 17.794439 BFGS: 88 14:05:54 -1074.663380 17.878568 BFGS: 89 14:05:56 -1083.335530 17.966568 BFGS: 90 14:05:57 -1092.506126 18.060026 BFGS: 91 14:05:58 -1102.162521 18.155710 BFGS: 92 14:05:59 -1112.483030 18.256799 BFGS: 93 14:06:00 -1123.445557 18.363245 BFGS: 94 14:06:02 -1135.090102 18.476306 BFGS: 95 14:06:03 -1147.381890 18.595128 BFGS: 96 14:06:04 -1160.194908 18.716936 BFGS: 97 14:06:05 -1173.118533 18.847230 BFGS: 98 14:06:06 -1185.133313 18.974873 BFGS: 99 14:06:08 -1195.523673 19.085250 BFGS: 100 14:06:09 -1211.200197 19.219498 BFGS: 101 14:06:10 -1219.896767 19.325599 BFGS: 102 14:06:11 -1228.864102 19.422439 BFGS: 103 14:06:13 -1236.346778 19.501546 BFGS: 104 14:06:14 -1240.933295 19.554939 BFGS: 105 14:06:15 -1243.906240 19.595082 BFGS: 106 14:06:16 -1246.221806 19.630508 BFGS: 107 14:06:17 -1248.249195 19.664949 BFGS: 108 14:06:19 -1250.136098 19.697635 BFGS: 109 14:06:20 -1251.948689 19.756676 BFGS: 110 14:06:21 -1253.850530 19.789568 BFGS: 111 14:06:22 -1255.942380 19.823785 BFGS: 112 14:06:23 -1258.322086 19.859830 BFGS: 113 14:06:24 -1261.186519 19.903666 BFGS: 114 14:06:25 -1264.948044 19.947239 BFGS: 115 14:06:27 -1270.338107 20.001314 BFGS: 116 14:06:28 -1277.223889 20.070526 BFGS: 117 14:06:29 -1285.591889 20.142455 BFGS: 118 14:06:30 -1293.997580 20.218286 BFGS: 119 14:06:31 -1302.215704 20.292140 BFGS: 120 14:06:32 -1310.256469 20.365203 BFGS: 121 14:06:33 -1318.234935 20.435463 BFGS: 122 14:06:33 -1326.279336 20.507093 BFGS: 123 14:06:34 -1334.483305 20.572668 BFGS: 124 14:06:35 -1342.925168 20.630018 BFGS: 125 14:06:36 -1351.673023 20.678533 BFGS: 126 14:06:37 -1360.792933 20.713867 BFGS: 127 14:06:39 -1370.344925 20.732277 BFGS: 128 14:06:40 -1380.370532 20.728346 BFGS: 129 14:06:41 -1390.882546 20.694759 BFGS: 130 14:06:42 -1401.890978 20.612856 BFGS: 131 14:06:43 -1413.329849 20.477719 BFGS: 132 14:06:44 -1425.140946 20.275760 BFGS: 133 14:06:45 -1437.173883 19.997480 BFGS: 134 14:06:46 -1448.415912 19.672139 BFGS: 135 14:06:48 -1458.651479 21.046548 BFGS: 136 14:06:49 -1467.991436 22.155414 BFGS: 137 14:06:50 -1476.735874 23.022523 BFGS: 138 14:06:51 -1485.051653 23.666986 BFGS: 139 14:06:52 -1492.121625 24.028619 BFGS: 140 14:06:54 -1497.541418 24.152069 BFGS: 141 14:06:55 -1502.476545 24.185928 BFGS: 142 14:06:56 -1507.381948 24.229430 BFGS: 143 14:06:57 -1512.300976 24.276201 BFGS: 144 14:06:58 -1517.197404 24.323850 BFGS: 145 14:07:00 -1522.026429 24.353623 BFGS: 146 14:07:01 -1526.785180 24.359074 BFGS: 147 14:07:02 -1531.483699 24.335954 BFGS: 148 14:07:03 -1536.137324 24.283615 BFGS: 149 14:07:05 -1540.793599 24.205256 BFGS: 150 14:07:06 -1545.489038 24.101054 BFGS: 151 14:07:07 -1550.278488 23.976881 BFGS: 152 14:07:09 -1555.211882 23.839678 BFGS: 153 14:07:10 -1560.196330 23.705382 BFGS: 154 14:07:11 -1565.290658 23.569681 BFGS: 155 14:07:12 -1570.736061 23.447979 BFGS: 156 14:07:14 -1576.968416 23.370441 BFGS: 157 14:07:15 -1584.500363 23.455176 BFGS: 158 14:07:16 -1591.500874 24.273201 BFGS: 159 14:07:17 -1597.508976 26.066749 BFGS: 160 14:07:19 -1602.850410 27.536482 BFGS: 161 14:07:20 -1608.161860 29.039545 BFGS: 162 14:07:21 -1613.233528 30.320184 BFGS: 163 14:07:22 -1618.457210 31.727936 BFGS: 164 14:07:24 -1623.672506 33.070824 BFGS: 165 14:07:25 -1629.003968 34.473835 BFGS: 166 14:07:26 -1634.356217 35.871150 BFGS: 167 14:07:27 -1639.747382 37.291615 BFGS: 168 14:07:29 -1645.161917 38.722943 BFGS: 169 14:07:30 -1650.647743 40.188292 BFGS: 170 14:07:31 -1656.221458 41.685108 BFGS: 171 14:07:32 -1661.926117 43.219586 BFGS: 172 14:07:34 -1667.794077 44.784146 BFGS: 173 14:07:35 -1673.706144 46.293775 BFGS: 174 14:07:36 -1679.428685 47.640847 BFGS: 175 14:07:37 -1684.948296 48.795471 BFGS: 176 14:07:39 -1690.264923 49.773616 BFGS: 177 14:07:40 -1695.467798 50.568356 BFGS: 178 14:07:41 -1700.512838 51.230644 BFGS: 179 14:07:42 -1705.525541 51.698608 BFGS: 180 14:07:43 -1710.246182 52.095182 BFGS: 181 14:07:45 -1714.773216 52.297536 BFGS: 182 14:07:46 -1719.142917 52.503872 BFGS: 183 14:07:47 -1723.396156 52.512307 BFGS: 184 14:07:49 -1727.427237 52.581371 BFGS: 185 14:07:50 -1731.795356 52.389607 BFGS: 186 14:07:51 -1735.362748 52.353181 BFGS: 187 14:07:52 -1740.454564 51.885809 BFGS: 188 14:07:53 -1744.521989 51.663246 BFGS: 189 14:07:55 -1750.446041 51.022237 BFGS: 190 14:07:56 -1756.595058 50.422933 BFGS: 191 14:07:57 -1763.335816 49.680024 BFGS: 192 14:07:59 -1770.740682 48.747470 BFGS: 193 14:08:00 -1778.797004 47.603403 BFGS: 194 14:08:01 -1787.508911 46.236502 BFGS: 195 14:08:03 -1796.814821 44.651092 BFGS: 196 14:08:04 -1806.679564 42.866098 BFGS: 197 14:08:05 -1817.083652 40.902340 BFGS: 198 14:08:06 -1827.984129 38.813182 BFGS: 199 14:08:08 -1839.437199 36.625085 BFGS: 200 14:08:08 -1851.531343 34.370298 BFGS: 201 14:08:09 -1864.451146 32.063234 BFGS: 202 14:08:10 -1878.438958 29.718968 BFGS: 203 14:08:11 -1894.287906 27.259577 BFGS: 204 14:08:12 -1911.834356 24.773816 BFGS: 205 14:08:14 -1926.315297 22.897760 BFGS: 206 14:08:15 -1937.786491 21.515609 BFGS: 207 14:08:16 -1948.005842 20.347951 BFGS: 208 14:08:17 -1957.500695 19.293763 BFGS: 209 14:08:19 -1968.402691 18.095391 BFGS: 210 14:08:20 -1985.792264 16.151200 BFGS: 211 14:08:21 -1995.206322 14.962643 BFGS: 212 14:08:22 -2002.608904 14.007493 BFGS: 213 14:08:23 -2008.066535 13.730093 BFGS: 214 14:08:25 -2013.485073 14.231171 BFGS: 215 14:08:26 -2017.619725 15.045743 BFGS: 216 14:08:27 -2022.923382 15.143323 BFGS: 217 14:08:28 -2026.207948 15.854993 BFGS: 218 14:08:29 -2030.434492 16.160568 BFGS: 219 14:08:30 -2033.308446 16.435493 BFGS: 220 14:08:32 -2036.346662 16.931356 BFGS: 221 14:08:33 -2038.861296 16.879063 BFGS: 222 14:08:35 -2041.294630 17.266513 BFGS: 223 14:08:36 -2043.573689 17.185530 BFGS: 224 14:08:38 -2045.651697 17.325762 BFGS: 225 14:08:39 -2047.629019 17.290384 BFGS: 226 14:08:41 -2049.460486 17.302835 BFGS: 227 14:08:42 -2051.206778 17.267744 BFGS: 228 14:08:44 -2052.867484 17.234212 BFGS: 229 14:08:45 -2054.465035 17.187540 BFGS: 230 14:08:47 -2056.007254 17.136803 BFGS: 231 14:08:48 -2057.504297 17.081934 BFGS: 232 14:08:49 -2058.964486 17.024744 BFGS: 233 14:08:51 -2060.393532 16.964693 BFGS: 234 14:08:52 -2061.794997 16.904710 BFGS: 235 14:08:54 -2063.170427 16.843317 BFGS: 236 14:08:56 -2064.511415 16.784466 BFGS: 237 14:08:57 -2065.826491 16.724447 BFGS: 238 14:08:59 -2067.119669 16.666598 BFGS: 239 14:09:00 -2068.392917 16.608881 BFGS: 240 14:09:02 -2069.648902 16.552216 BFGS: 241 14:09:03 -2070.889542 16.496277 BFGS: 242 14:09:05 -2072.116647 16.441217 BFGS: 243 14:09:06 -2073.331705 16.386971 BFGS: 244 14:09:08 -2074.536034 16.333554 BFGS: 245 14:09:09 -2075.730766 16.280939 BFGS: 246 14:09:11 -2076.916893 16.286603 BFGS: 247 14:09:12 -2078.095285 16.308037 BFGS: 248 14:09:14 -2079.266708 16.328747 BFGS: 249 14:09:15 -2080.431979 16.350033 BFGS: 250 14:09:17 -2081.590107 16.369277 BFGS: 251 14:09:18 -2082.742912 16.388230 BFGS: 252 14:09:20 -2083.891447 16.410814 BFGS: 253 14:09:21 -2085.032611 16.428945 BFGS: 254 14:09:22 -2086.168810 16.452740 BFGS: 255 14:09:23 -2087.297526 16.469116 BFGS: 256 14:09:25 -2088.422588 16.485698 BFGS: 257 14:09:26 -2089.546180 16.501761 BFGS: 258 14:09:27 -2090.667632 16.517580 BFGS: 259 14:09:29 -2091.787610 16.539453 BFGS: 260 14:09:30 -2092.901078 16.554590 BFGS: 261 14:09:31 -2094.013234 16.569316 BFGS: 262 14:09:33 -2095.124714 16.583842 BFGS: 263 14:09:34 -2096.235426 16.598159 BFGS: 264 14:09:35 -2097.345632 16.612273 BFGS: 265 14:09:37 -2098.455421 16.626192 BFGS: 266 14:09:38 -2099.564944 16.639922 BFGS: 267 14:09:40 -2100.674312 16.653468 BFGS: 268 14:09:41 -2101.783643 16.666834 BFGS: 269 14:09:42 -2102.893045 16.680024 BFGS: 270 14:09:44 -2104.002624 16.693040 BFGS: 271 14:09:45 -2105.112481 16.705884 BFGS: 272 14:09:47 -2106.222718 16.718559 BFGS: 273 14:09:48 -2107.333433 16.731065 BFGS: 274 14:09:49 -2108.444721 16.743405 BFGS: 275 14:09:51 -2109.556678 16.755579 BFGS: 276 14:09:52 -2110.669399 16.767588 BFGS: 277 14:09:53 -2111.782979 16.779431 BFGS: 278 14:09:55 -2112.897596 16.789002 BFGS: 279 14:09:56 -2114.016900 16.799989 BFGS: 280 14:09:57 -2115.136412 16.811602 BFGS: 281 14:09:58 -2116.257816 16.822471 BFGS: 282 14:10:00 -2117.380358 16.833203 BFGS: 283 14:10:01 -2118.503950 16.844058 BFGS: 284 14:10:02 -2119.629615 16.854884 BFGS: 285 14:10:03 -2120.756577 16.865500 BFGS: 286 14:10:04 -2121.885322 16.875965 BFGS: 287 14:10:05 -2123.015747 16.886245 BFGS: 288 14:10:06 -2124.148062 16.896352 BFGS: 289 14:10:07 -2125.282326 16.906278 BFGS: 290 14:10:08 -2126.418680 16.916022 BFGS: 291 14:10:09 -2127.557226 16.925582 BFGS: 292 14:10:10 -2128.698094 16.934957 BFGS: 293 14:10:11 -2129.841405 16.944143 BFGS: 294 14:10:12 -2130.985612 16.953125 BFGS: 295 14:10:13 -2132.127116 16.961873 BFGS: 296 14:10:15 -2133.265894 16.970387 BFGS: 297 14:10:16 -2134.401928 16.978666 BFGS: 298 14:10:17 -2135.535193 16.986709 BFGS: 299 14:10:18 -2136.665666 16.994515 BFGS: 300 14:10:19 -2137.793323 17.002082 BFGS: 301 14:10:20 -2138.918139 17.009411 BFGS: 302 14:10:21 -2140.040086 17.016499 BFGS: 303 14:10:23 -2141.159138 17.023346 BFGS: 304 14:10:24 -2142.275266 17.029950 BFGS: 305 14:10:25 -2143.388444 17.036309 BFGS: 306 14:10:26 -2144.498642 17.042423 BFGS: 307 14:10:27 -2145.605831 17.048289 BFGS: 308 14:10:28 -2146.709982 17.053905 BFGS: 309 14:10:30 -2147.811067 17.059271 BFGS: 310 14:10:31 -2148.909056 17.064383 BFGS: 311 14:10:32 -2150.003920 17.069240 BFGS: 312 14:10:33 -2151.095977 17.080270 BFGS: 313 14:10:35 -2152.185945 17.084356 BFGS: 314 14:10:36 -2153.273615 17.088352 BFGS: 315 14:10:37 -2154.357754 17.092008 BFGS: 316 14:10:38 -2155.438801 17.095491 BFGS: 317 14:10:40 -2156.516526 17.098702 BFGS: 318 14:10:41 -2157.590993 17.101670 BFGS: 319 14:10:42 -2158.662125 17.104372 BFGS: 320 14:10:44 -2159.729915 17.106810 BFGS: 321 14:10:45 -2160.794323 17.108974 BFGS: 322 14:10:46 -2161.855329 17.110862 BFGS: 323 14:10:48 -2162.912905 17.112469 BFGS: 324 14:10:49 -2163.967032 17.113791 BFGS: 325 14:10:50 -2165.017690 17.114824 BFGS: 326 14:10:52 -2166.064864 17.115564 BFGS: 327 14:10:53 -2167.108542 17.116006 BFGS: 328 14:10:54 -2168.148714 17.116146 BFGS: 329 14:10:55 -2169.185376 17.115980 BFGS: 330 14:10:57 -2170.218524 17.115503 BFGS: 331 14:10:58 -2171.248162 17.114711 BFGS: 332 14:10:59 -2172.274293 17.113599 BFGS: 333 14:11:00 -2173.296928 17.112161 BFGS: 334 14:11:02 -2174.316081 17.110393 BFGS: 335 14:11:03 -2175.331768 17.108290 BFGS: 336 14:11:04 -2176.344011 17.105846 BFGS: 337 14:11:05 -2177.352868 17.104970 BFGS: 338 14:11:07 -2178.357745 17.101163 BFGS: 339 14:11:08 -2179.359558 17.099369 BFGS: 340 14:11:09 -2180.357204 17.095323 BFGS: 341 14:11:10 -2181.351153 17.097119 BFGS: 342 14:11:12 -2182.341073 17.091555 BFGS: 343 14:11:13 -2183.329090 17.086945 BFGS: 344 14:11:14 -2184.313446 17.081477 BFGS: 345 14:11:16 -2185.295231 17.075785 BFGS: 346 14:11:17 -2186.273956 17.069614 BFGS: 347 14:11:18 -2187.249947 17.063054 BFGS: 348 14:11:19 -2188.223141 17.056068 BFGS: 349 14:11:21 -2189.193850 17.052845 BFGS: 350 14:11:22 -2190.162518 17.045059 BFGS: 351 14:11:23 -2191.126794 17.036774 BFGS: 352 14:11:24 -2192.088802 17.028286 BFGS: 353 14:11:26 -2193.048319 17.019149 BFGS: 354 14:11:27 -2194.005482 17.009666 BFGS: 355 14:11:28 -2194.960399 16.999647 BFGS: 356 14:11:29 -2195.913145 16.989196 BFGS: 357 14:11:30 -2196.863833 16.978242 BFGS: 358 14:11:31 -2197.812548 16.966819 BFGS: 359 14:11:32 -2198.759392 16.954896 BFGS: 360 14:11:34 -2199.704456 16.942482 BFGS: 361 14:11:35 -2200.647839 16.929561 BFGS: 362 14:11:36 -2201.589632 16.916134 BFGS: 363 14:11:37 -2202.529929 16.902192 BFGS: 364 14:11:38 -2203.468859 16.891948 BFGS: 365 14:11:39 -2204.404500 16.877188 BFGS: 366 14:11:40 -2205.339896 16.861635 BFGS: 367 14:11:41 -2206.273791 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-3077.787503 16.165732 BFGS: 1857 14:33:26 -3078.265405 16.236340 BFGS: 1858 14:33:27 -3078.742878 16.302380 BFGS: 1859 14:33:28 -3079.219297 16.371613 BFGS: 1860 14:33:29 -3079.694913 16.442046 BFGS: 1861 14:33:29 -3080.168960 16.514375 BFGS: 1862 14:33:30 -3080.641656 16.578211 BFGS: 1863 14:33:31 -3081.112763 16.658193 BFGS: 1864 14:33:32 -3081.583827 16.728113 BFGS: 1865 14:33:32 -3082.053634 16.801712 BFGS: 1866 14:33:33 -3082.522871 16.873992 BFGS: 1867 14:33:34 -3082.990795 16.947402 BFGS: 1868 14:33:35 -3083.458364 17.020849 BFGS: 1869 14:33:36 -3083.925433 17.093231 BFGS: 1870 14:33:36 -3084.391889 17.166586 BFGS: 1871 14:33:37 -3084.857676 17.239259 BFGS: 1872 14:33:38 -3085.322675 17.312694 BFGS: 1873 14:33:39 -3085.787144 17.385905 BFGS: 1874 14:33:39 -3086.250988 17.459308 BFGS: 1875 14:33:40 -3086.714227 17.532700 BFGS: 1876 14:33:41 -3087.176840 17.606151 BFGS: 1877 14:33:42 -3087.638826 17.679614 BFGS: 1878 14:33:43 -3088.100183 17.753103 BFGS: 1879 14:33:44 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-3119.166426 22.872154 BFGS: 1949 14:34:38 -3119.598572 22.944301 BFGS: 1950 14:34:39 -3120.031187 23.014733 BFGS: 1951 14:34:39 -3120.462489 23.087525 BFGS: 1952 14:34:40 -3120.894507 23.157601 BFGS: 1953 14:34:41 -3121.325348 23.232201 BFGS: 1954 14:34:42 -3121.756375 23.305093 BFGS: 1955 14:34:43 -3122.187487 23.376843 BFGS: 1956 14:34:43 -3122.618432 23.449099 BFGS: 1957 14:34:44 -3123.049408 23.520578 BFGS: 1958 14:34:45 -3123.480109 23.592680 BFGS: 1959 14:34:46 -3123.910904 23.664048 BFGS: 1960 14:34:46 -3124.341460 23.735623 BFGS: 1961 14:34:47 -3124.771278 23.806579 BFGS: 1962 14:34:48 -3125.201545 23.879732 BFGS: 1963 14:34:49 -3125.631080 23.953445 BFGS: 1964 14:34:49 -3126.061665 24.023983 BFGS: 1965 14:34:50 -3126.491188 24.097653 BFGS: 1966 14:34:51 -3126.921711 24.167568 BFGS: 1967 14:34:51 -3127.351145 24.241128 BFGS: 1968 14:34:52 -3127.781474 24.311052 BFGS: 1969 14:34:53 -3128.211108 24.384287 BFGS: 1970 14:34:54 -3128.641025 24.454862 BFGS: 1971 14:34:54 -3129.070472 24.528134 BFGS: 1972 14:34:55 -3129.500403 24.599122 BFGS: 1973 14:34:56 -3129.929924 24.671642 BFGS: 1974 14:34:57 -3130.359799 24.742687 BFGS: 1975 14:34:58 -3130.789330 24.814900 BFGS: 1976 14:34:58 -3131.219198 24.886917 BFGS: 1977 14:34:59 -3131.648653 24.959583 BFGS: 1978 14:35:00 -3132.078409 25.028302 BFGS: 1979 14:35:01 -3132.507574 25.102400 BFGS: 1980 14:35:02 -3132.937387 25.173531 BFGS: 1981 14:35:02 -3133.366995 25.245905 BFGS: 1982 14:35:03 -3133.797010 25.317099 BFGS: 1983 14:35:04 -3134.226825 25.389136 BFGS: 1984 14:35:05 -3134.657183 25.458560 BFGS: 1985 14:35:05 -3135.086415 25.531940 BFGS: 1986 14:35:06 -3135.516841 25.602446 BFGS: 1987 14:35:07 -3135.946673 25.674922 BFGS: 1988 14:35:08 -3136.376615 25.747096 BFGS: 1989 14:35:09 -3136.806484 25.822202 BFGS: 1990 14:35:09 -3137.237320 25.889923 BFGS: 1991 14:35:10 -3137.668076 25.963419 BFGS: 1992 14:35:11 -3138.098141 26.033930 BFGS: 1993 14:35:12 -3138.528902 26.105287 BFGS: 1994 14:35:13 -3138.959564 26.177295 BFGS: 1995 14:35:13 -3139.390712 26.248865 BFGS: 1996 14:35:14 -3139.821873 26.320748 BFGS: 1997 14:35:15 -3140.253389 26.393379 BFGS: 1998 14:35:16 -3140.685771 26.462256 BFGS: 1999 14:35:17 -3141.118247 26.533144 BFGS: 2000 14:35:17 -3141.550808 26.603766 BFGS: 2001 14:35:18 -3141.982713 26.679681 BFGS: 2002 14:35:19 -3142.415058 26.750274 BFGS: 2003 14:35:20 -3142.847683 26.822447 BFGS: 2004 14:35:20 -3143.280606 26.895541 BFGS: 2005 14:35:21 -3143.713713 26.967498 BFGS: 2006 14:35:22 -3144.147381 27.039827 BFGS: 2007 14:35:23 -3144.581237 27.111844 BFGS: 2008 14:35:24 -3145.016307 27.183575 BFGS: 2009 14:35:24 -3145.451253 27.254286 BFGS: 2010 14:35:25 -3145.886111 27.329774 BFGS: 2011 14:35:26 -3146.321119 27.401549 BFGS: 2012 14:35:27 -3146.756576 27.474079 BFGS: 2013 14:35:28 -3147.192324 27.546088 BFGS: 2014 14:35:29 -3147.628629 27.619099 BFGS: 2015 14:35:29 -3148.064418 27.693396 BFGS: 2016 14:35:30 -3148.500814 27.766852 BFGS: 2017 14:35:31 -3148.937979 27.841955 BFGS: 2018 14:35:32 -3149.375325 27.914482 BFGS: 2019 14:35:32 -3149.813511 27.987181 BFGS: 2020 14:35:33 -3150.252163 28.059014 BFGS: 2021 14:35:34 -3150.691315 28.133616 BFGS: 2022 14:35:35 -3151.131031 28.206946 BFGS: 2023 14:35:36 -3151.571200 28.279922 BFGS: 2024 14:35:36 -3152.011691 28.354110 BFGS: 2025 14:35:37 -3152.453140 28.425072 BFGS: 2026 14:35:38 -3152.895134 28.508361 BFGS: 2027 14:35:39 -3153.337263 28.586028 BFGS: 2028 14:35:40 -3153.780147 28.659291 BFGS: 2029 14:35:40 -3154.223653 28.732290 BFGS: 2030 14:35:41 -3154.667879 28.804938 BFGS: 2031 14:35:42 -3155.112737 28.877876 BFGS: 2032 14:35:43 -3155.558362 28.950511 BFGS: 2033 14:35:44 -3156.004656 29.023514 BFGS: 2034 14:35:44 -3156.451813 29.097399 BFGS: 2035 14:35:45 -3156.899186 29.170480 BFGS: 2036 14:35:46 -3157.348254 29.244125 BFGS: 2037 14:35:46 -3157.797331 29.320672 BFGS: 2038 14:35:47 -3158.251771 29.379305 BFGS: 2039 14:35:48 -3158.704858 29.443827 BFGS: 2040 14:35:49 -3159.157933 29.509138 BFGS: 2041 14:35:49 -3159.611277 29.575698 BFGS: 2042 14:35:50 -3160.065174 29.643920 BFGS: 2043 14:35:51 -3160.519841 29.713595 BFGS: 2044 14:35:52 -3160.975422 29.784444 BFGS: 2045 14:35:53 -3161.432016 29.856171 BFGS: 2046 14:35:53 -3161.889806 29.930656 BFGS: 2047 14:35:54 -3162.348256 30.003795 BFGS: 2048 14:35:55 -3162.808098 30.077620 BFGS: 2049 14:35:55 -3163.269313 30.151215 BFGS: 2050 14:35:56 -3163.731891 30.224928 BFGS: 2051 14:35:57 -3164.195852 30.298669 BFGS: 2052 14:35:58 -3164.661224 30.372469 BFGS: 2053 14:35:59 -3165.128039 30.446307 BFGS: 2054 14:35:59 -3165.596333 30.520179 BFGS: 2055 14:36:00 -3166.066145 30.594075 BFGS: 2056 14:36:01 -3166.537517 30.667989 BFGS: 2057 14:36:02 -3167.010490 30.741916 BFGS: 2058 14:36:03 -3167.485108 30.815849 BFGS: 2059 14:36:04 -3167.961416 30.889785 BFGS: 2060 14:36:04 -3168.439460 30.963719 BFGS: 2061 14:36:05 -3168.919312 31.037939 BFGS: 2062 14:36:06 -3169.401342 31.111815 BFGS: 2063 14:36:07 -3169.885686 31.187760 BFGS: 2064 14:36:08 -3170.372189 31.262163 BFGS: 2065 14:36:09 -3170.860642 31.336027 BFGS: 2066 14:36:09 -3171.351114 31.410062 BFGS: 2067 14:36:10 -3171.843859 31.483912 BFGS: 2068 14:36:11 -3172.338916 31.558944 BFGS: 2069 14:36:11 -3172.836206 31.632574 BFGS: 2070 14:36:12 -3173.335781 31.706334 BFGS: 2071 14:36:13 -3173.837704 31.779956 BFGS: 2072 14:36:14 -3174.342027 31.853516 BFGS: 2073 14:36:14 -3174.848806 31.926986 BFGS: 2074 14:36:15 -3175.358241 32.000372 BFGS: 2075 14:36:16 -3175.870159 32.073937 BFGS: 2076 14:36:17 -3176.384832 32.147339 BFGS: 2077 14:36:17 -3176.902255 32.220537 BFGS: 2078 14:36:18 -3177.422475 32.293598 BFGS: 2079 14:36:19 -3177.945553 32.366509 BFGS: 2080 14:36:20 -3178.471556 32.439272 BFGS: 2081 14:36:21 -3179.000553 32.511881 BFGS: 2082 14:36:21 -3179.532618 32.584327 BFGS: 2083 14:36:22 -3180.067827 32.656603 BFGS: 2084 14:36:23 -3180.606260 32.728695 BFGS: 2085 14:36:24 -3181.147998 32.800591 BFGS: 2086 14:36:25 -3181.693128 32.872277 BFGS: 2087 14:36:25 -3182.241758 32.943737 BFGS: 2088 14:36:26 -3182.794098 33.015267 BFGS: 2089 14:36:27 -3183.350002 33.085948 BFGS: 2090 14:36:28 -3183.909640 33.156925 BFGS: 2091 14:36:29 -3184.473159 33.227384 BFGS: 2092 14:36:30 -3185.040661 33.297545 BFGS: 2093 14:36:30 -3185.612264 33.367098 BFGS: 2094 14:36:31 -3186.187195 33.439486 BFGS: 2095 14:36:32 -3186.767111 33.508541 BFGS: 2096 14:36:33 -3187.351592 33.577541 BFGS: 2097 14:36:34 -3187.940871 33.643456 BFGS: 2098 14:36:35 -3188.534856 33.713663 BFGS: 2099 14:36:36 -3189.133946 33.780190 BFGS: 2100 14:36:36 -3189.738052 33.846951 BFGS: 2101 14:36:37 -3190.347534 33.912821 BFGS: 2102 14:36:38 -3190.962424 33.977549 BFGS: 2103 14:36:39 -3191.582936 34.042235 BFGS: 2104 14:36:40 -3192.210106 34.105462 BFGS: 2105 14:36:41 -3192.842210 34.172941 BFGS: 2106 14:36:41 -3193.480906 34.235284 BFGS: 2107 14:36:42 -3194.125945 34.297114 BFGS: 2108 14:36:43 -3194.777480 34.357691 BFGS: 2109 14:36:44 -3195.435688 34.417224 BFGS: 2110 14:36:45 -3196.100779 34.475622 BFGS: 2111 14:36:46 -3196.772981 34.532851 BFGS: 2112 14:36:46 -3197.452704 34.591332 BFGS: 2113 14:36:47 -3198.139883 34.644222 BFGS: 2114 14:36:48 -3198.835070 34.697980 BFGS: 2115 14:36:49 -3199.538711 34.751667 BFGS: 2116 14:36:49 -3200.250795 34.799763 BFGS: 2117 14:36:50 -3200.971793 34.848805 BFGS: 2118 14:36:51 -3201.702047 34.895569 BFGS: 2119 14:36:52 -3202.441875 34.940636 BFGS: 2120 14:36:52 -3203.191650 34.983644 BFGS: 2121 14:36:53 -3203.951771 35.024551 BFGS: 2122 14:36:54 -3204.722687 35.063209 BFGS: 2123 14:36:55 -3205.504724 35.098598 BFGS: 2124 14:36:56 -3206.298715 35.133078 BFGS: 2125 14:36:57 -3207.105020 35.164058 BFGS: 2126 14:36:58 -3207.924074 35.192378 BFGS: 2127 14:36:59 -3208.756709 35.217666 BFGS: 2128 14:36:59 -3209.604046 35.240990 BFGS: 2129 14:37:00 -3210.465449 35.259102 BFGS: 2130 14:37:01 -3211.341785 35.274716 BFGS: 2131 14:37:02 -3212.233734 35.286582 BFGS: 2132 14:37:03 -3213.141988 35.294851 BFGS: 2133 14:37:03 -3214.067243 35.299256 BFGS: 2134 14:37:04 -3215.010218 35.299677 BFGS: 2135 14:37:05 -3215.971815 35.294933 BFGS: 2136 14:37:06 -3216.953154 35.289276 BFGS: 2137 14:37:06 -3217.953400 35.274796 BFGS: 2138 14:37:07 -3218.974880 35.258217 BFGS: 2139 14:37:08 -3220.018129 35.236735 BFGS: 2140 14:37:09 -3221.083920 35.210515 BFGS: 2141 14:37:10 -3222.172796 35.179536 BFGS: 2142 14:37:10 -3223.286135 35.143523 BFGS: 2143 14:37:11 -3224.424899 35.102333 BFGS: 2144 14:37:12 -3225.591516 35.052774 BFGS: 2145 14:37:13 -3226.784812 35.000483 BFGS: 2146 14:37:14 -3228.006838 34.942625 BFGS: 2147 14:37:14 -3229.255254 34.878251 BFGS: 2148 14:37:15 -3230.534084 34.810035 BFGS: 2149 14:37:16 -3231.843526 34.736282 BFGS: 2150 14:37:17 -3233.184355 34.657171 BFGS: 2151 14:37:18 -3234.557377 34.572606 BFGS: 2152 14:37:18 -3235.963421 34.482632 BFGS: 2153 14:37:19 -3237.403329 34.387265 BFGS: 2154 14:37:20 -3238.878357 34.284930 BFGS: 2155 14:37:21 -3240.389083 34.178768 BFGS: 2156 14:37:22 -3241.937546 34.065535 BFGS: 2157 14:37:22 -3243.522226 33.948366 BFGS: 2158 14:37:23 -3245.144328 33.826325 BFGS: 2159 14:37:24 -3246.804319 33.699215 BFGS: 2160 14:37:25 -3248.502786 33.567224 BFGS: 2161 14:37:26 -3250.240179 33.430387 BFGS: 2162 14:37:26 -3252.016888 33.288811 BFGS: 2163 14:37:27 -3253.833258 33.142588 BFGS: 2164 14:37:28 -3255.689597 32.992615 BFGS: 2165 14:37:29 -3257.586940 32.834836 BFGS: 2166 14:37:30 -3259.522704 32.676797 BFGS: 2167 14:37:30 -3261.500273 32.513634 BFGS: 2168 14:37:31 -3263.517600 32.346519 BFGS: 2169 14:37:32 -3265.574122 32.175886 BFGS: 2170 14:37:33 -3267.672305 32.000539 BFGS: 2171 14:37:34 -3269.809490 31.821628 BFGS: 2172 14:37:34 -3271.985001 31.638901 BFGS: 2173 14:37:35 -3274.198353 31.452678 BFGS: 2174 14:37:36 -3276.449210 31.260712 BFGS: 2175 14:37:37 -3278.736242 31.068386 BFGS: 2176 14:37:37 -3281.060027 30.872421 BFGS: 2177 14:37:38 -3283.418730 30.673285 BFGS: 2178 14:37:39 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-3647.652457 30.294419 BFGS: 2271 14:38:54 -3650.704318 30.170053 BFGS: 2272 14:38:55 -3653.646123 30.041412 BFGS: 2273 14:38:56 -3656.598828 29.900512 BFGS: 2274 14:38:56 -3659.503351 29.752854 BFGS: 2275 14:38:57 -3662.402851 29.607862 BFGS: 2276 14:38:58 -3665.263441 29.453700 BFGS: 2277 14:38:59 -3668.105698 29.288011 BFGS: 2278 14:38:59 -3670.922696 29.117866 BFGS: 2279 14:39:00 -3673.719902 28.941650 BFGS: 2280 14:39:01 -3676.491932 28.759975 BFGS: 2281 14:39:02 -3679.242408 28.572665 BFGS: 2282 14:39:02 -3681.967610 28.379668 BFGS: 2283 14:39:03 -3684.670170 28.181141 BFGS: 2284 14:39:04 -3687.347617 27.981119 BFGS: 2285 14:39:04 -3690.003955 27.778583 BFGS: 2286 14:39:05 -3692.622263 27.572617 BFGS: 2287 14:39:06 -3695.218408 27.351551 BFGS: 2288 14:39:07 -3697.789560 27.125128 BFGS: 2289 14:39:07 -3700.340776 26.895180 BFGS: 2290 14:39:08 -3702.860966 26.666605 BFGS: 2291 14:39:09 -3705.341840 26.422883 BFGS: 2292 14:39:10 -3707.813541 26.175715 BFGS: 2293 14:39:10 -3710.264848 25.920754 BFGS: 2294 14:39:11 -3712.678630 25.660357 BFGS: 2295 14:39:12 -3715.071258 25.395171 BFGS: 2296 14:39:13 -3717.419460 25.123106 BFGS: 2297 14:39:13 -3719.747825 24.851945 BFGS: 2298 14:39:14 -3722.027420 24.568473 BFGS: 2299 14:39:15 -3724.298083 24.290550 BFGS: 2300 14:39:16 -3726.504954 23.997168 BFGS: 2301 14:39:16 -3728.705916 23.699322 BFGS: 2302 14:39:17 -3730.829425 23.392770 BFGS: 2303 14:39:18 -3732.974625 23.086346 BFGS: 2304 14:39:19 -3735.025382 22.767875 BFGS: 2305 14:39:19 -3737.105684 22.452371 BFGS: 2306 14:39:20 -3739.077652 22.121922 BFGS: 2307 14:39:21 -3741.092241 21.797724 BFGS: 2308 14:39:22 -3742.989183 21.464092 BFGS: 2309 14:39:22 -3744.926160 21.129421 BFGS: 2310 14:39:23 -3746.742105 20.777094 BFGS: 2311 14:39:24 -3748.627851 20.434077 BFGS: 2312 14:39:25 -3750.360098 20.069809 BFGS: 2313 14:39:25 -3752.168421 19.734357 BFGS: 2314 14:39:26 -3753.819363 19.361059 BFGS: 2315 14:39:27 -3755.540696 19.004164 BFGS: 2316 14:39:28 -3757.120175 18.627433 BFGS: 2317 14:39:29 -3758.755557 18.266250 BFGS: 2318 14:39:29 -3760.264740 17.875121 BFGS: 2319 14:39:30 -3761.819631 17.494547 BFGS: 2320 14:39:31 -3763.260628 17.093821 BFGS: 2321 14:39:32 -3764.735770 16.715021 BFGS: 2322 14:39:33 -3766.105411 16.307512 BFGS: 2323 14:39:33 -3767.496693 15.917103 BFGS: 2324 14:39:34 -3768.803454 15.502536 BFGS: 2325 14:39:35 -3770.121142 15.107269 BFGS: 2326 14:39:36 -3771.355032 14.688957 BFGS: 2327 14:39:37 -3772.589106 14.274240 BFGS: 2328 14:39:37 -3773.763676 13.859091 BFGS: 2329 14:39:38 -3774.911113 13.446357 BFGS: 2330 14:39:39 -3776.015802 13.015780 BFGS: 2331 14:39:40 -3777.092504 12.590212 BFGS: 2332 14:39:41 -3778.125965 12.155578 BFGS: 2333 14:39:41 -3779.128284 11.725862 BFGS: 2334 14:39:42 -3780.091015 11.287300 BFGS: 2335 14:39:43 -3781.020240 10.854646 BFGS: 2336 14:39:44 -3781.913050 10.413378 BFGS: 2337 14:39:45 -3782.774663 9.978069 BFGS: 2338 14:39:46 -3783.595247 9.534880 BFGS: 2339 14:39:47 -3784.386166 9.099008 BFGS: 2340 14:39:48 -3785.138981 8.653937 BFGS: 2341 14:39:49 -3785.863807 8.220503 BFGS: 2342 14:39:50 -3786.550361 7.776268 BFGS: 2343 14:39:51 -3787.207286 7.355908 BFGS: 2344 14:39:52 -3787.828853 7.003131 BFGS: 2345 14:39:53 -3788.420865 6.782521 BFGS: 2346 14:39:54 -3788.984661 6.534508 BFGS: 2347 14:39:55 -3789.513505 6.306649 BFGS: 2348 14:39:56 -3790.023057 6.039972 BFGS: 2349 14:39:57 -3790.492738 5.804696 BFGS: 2350 14:39:59 -3790.952790 5.523278 BFGS: 2351 14:40:00 -3791.368297 5.287957 BFGS: 2352 14:40:01 -3791.785549 4.985698 BFGS: 2353 14:40:02 -3792.156557 4.726465 BFGS: 2354 14:40:03 -3792.527646 4.422403 BFGS: 2355 14:40:04 -3792.862607 4.145952 BFGS: 2356 14:40:05 -3793.198797 3.903522 BFGS: 2357 14:40:06 -3793.506423 3.709248 BFGS: 2358 14:40:07 -3793.815307 3.478027 BFGS: 2359 14:40:07 -3794.102544 3.246160 BFGS: 2360 14:40:08 -3794.393272 2.972914 BFGS: 2361 14:40:09 -3794.665996 2.705315 BFGS: 2362 14:40:10 -3794.946515 2.392763 BFGS: 2363 14:40:11 -3795.213587 2.091528 BFGS: 2364 14:40:12 -3795.482600 1.758888 BFGS: 2365 14:40:12 -3795.741696 1.562407 BFGS: 2366 14:40:13 -3795.993910 1.417413 BFGS: 2367 14:40:14 -3796.241739 1.248133 BFGS: 2368 14:40:15 -3796.485780 1.164779 BFGS: 2369 14:40:16 -3796.728161 1.138443 BFGS: 2370 14:40:17 -3796.969488 1.112923 BFGS: 2371 14:40:17 -3797.211227 1.158841 BFGS: 2372 14:40:18 -3797.453453 1.435097 BFGS: 2373 14:40:19 -3797.695632 1.766991 BFGS: 2374 14:40:20 -3797.939618 2.117406 BFGS: 2375 14:40:21 -3798.185162 2.470782 BFGS: 2376 14:40:22 -3798.432741 2.833045 BFGS: 2377 14:40:23 -3798.682978 3.196697 BFGS: 2378 14:40:24 -3798.931516 3.560893 BFGS: 2379 14:40:24 -3799.183363 3.919595 BFGS: 2380 14:40:25 -3799.437586 4.283495 BFGS: 2381 14:40:26 -3799.694799 4.643054 BFGS: 2382 14:40:27 -3799.954349 5.005250 BFGS: 2383 14:40:28 -3800.216410 5.361426 BFGS: 2384 14:40:29 -3800.481207 5.714432 BFGS: 2385 14:40:30 -3800.746882 6.067118 BFGS: 2386 14:40:31 -3801.014410 6.411138 BFGS: 2387 14:40:32 -3801.283148 6.746596 BFGS: 2388 14:40:33 -3801.554987 7.067947 BFGS: 2389 14:40:34 -3801.828774 7.379210 BFGS: 2390 14:40:35 -3802.105079 7.650994 BFGS: 2391 14:40:36 -3802.336112 7.814874 BFGS: 2392 14:40:37 -3802.429106 7.693480 BFGS: 2393 14:40:37 -3802.503247 7.613419 BFGS: 2394 14:40:38 -3802.548866 7.480132 BFGS: 2395 14:40:39 -3802.586010 7.367339 BFGS: 2396 14:40:40 -3802.620350 7.195762 BFGS: 2397 14:40:41 -3802.664513 7.074917 BFGS: 2398 14:40:42 -3802.768961 6.820699 BFGS: 2399 14:40:42 -3802.993911 6.623701 BFGS: 2400 14:40:43 -3803.405041 6.331451 BFGS: 2401 14:40:44 -3803.835777 6.252597 BFGS: 2402 14:40:45 -3804.368183 6.150435 BFGS: 2403 14:40:45 -3805.024865 6.059177 BFGS: 2404 14:40:46 -3805.846305 5.924323 BFGS: 2405 14:40:47 -3806.754383 5.766203 BFGS: 2406 14:40:48 -3807.724619 5.572973 BFGS: 2407 14:40:48 -3808.736452 5.357774 BFGS: 2408 14:40:49 -3809.797441 5.108879 BFGS: 2409 14:40:50 -3810.906114 4.830634 BFGS: 2410 14:40:51 -3812.057535 4.516298 BFGS: 2411 14:40:51 -3813.243738 4.166415 BFGS: 2412 14:40:52 -3814.467899 3.773261 BFGS: 2413 14:40:53 -3815.722496 3.492522 BFGS: 2414 14:40:54 -3816.993481 3.326050 BFGS: 2415 14:40:55 -3818.130340 3.070705 BFGS: 2416 14:40:55 -3818.972378 2.799051 BFGS: 2417 14:40:56 -3819.583385 2.501881 BFGS: 2418 14:40:57 -3820.101902 2.186936 BFGS: 2419 14:40:58 -3820.424901 1.860891 BFGS: 2420 14:40:58 -3820.756922 1.603421 BFGS: 2421 14:40:59 -3820.952698 1.402371 BFGS: 2422 14:41:00 -3821.098489 1.103599 BFGS: 2423 14:41:01 -3821.186547 0.737992 BFGS: 2424 14:41:01 -3821.223657 0.339131 BFGS: 2425 14:41:02 -3821.236539 0.142261 BFGS: 2426 14:41:03 -3821.243918 0.055053 BFGS: 2427 14:41:04 -3821.244571 0.020796 BFGS: 2428 14:41:04 -3821.244634 0.012586 BFGS: 2429 14:41:05 -3821.244649 0.006586 BFGS: 2430 14:41:06 -3821.244657 0.002699 BFGS: 2431 14:41:07 -3821.244658 0.001736 BFGS: 2432 14:41:07 -3821.244658 0.000798 BFGS: 2433 14:41:08 -3821.244658 0.000235 BFGS: 2434 14:41:09 -3821.244658 0.000092 BFGS: 2435 14:41:10 -3821.244658 0.000024 BFGS: 2436 14:41:11 -3821.244658 0.000008 BFGS: 2437 14:41:12 -3821.244658 0.000002 BFGS: 2438 14:41:12 -3821.244658 0.000001 BFGS: 2439 14:41:13 -3821.244658 0.000000 BFGS: 2440 14:41:14 -3821.244658 0.000000 BFGS: 2441 14:41:15 -3821.244658 0.000000 BFGS: 2442 14:41:16 -3821.244658 0.000000 BFGS: 2443 14:41:16 -3821.244658 0.000000 Minimization converged after 2443 steps. Maximum force component: 5.945828649316007e-09 eV/Angstrom Maximum stress component: 4.0169461355535663e-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 = [[0.3690127 0.98704818 0.91750784] [0.6309873 0.01295182 0.91750784] [0.6309873 0.98704818 0.08249216] [0.3690127 0.01295182 0.08249216] [0.8809873 0.26295182 0.33249216] 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[0.95607745 0.73679267 0.38126293] [0.54392255 0.76320733 0.38126293] [0.54392255 0.73679267 0.11873707] [0.95607745 0.76320733 0.11873707] [0.79364243 0.00607251 0.04324556] [0.20635757 0.99392749 0.04324556] [0.20635757 0.00607251 0.95675444] [0.79364243 0.99392749 0.95675444] [0.45635757 0.24392749 0.20675444] [0.04364243 0.25607251 0.20675444] [0.04364243 0.24392749 0.29324556] [0.45635757 0.25607251 0.29324556] [0.79364243 0.50607251 0.54324556] [0.20635757 0.49392749 0.54324556] [0.20635757 0.50607251 0.45675444] [0.79364243 0.49392749 0.45675444] [0.45635757 0.74392749 0.70675444] [0.04364243 0.75607251 0.70675444] [0.04364243 0.74392749 0.79324556] [0.45635757 0.75607251 0.79324556] [0.29364243 0.00607251 0.54324556] [0.70635757 0.99392749 0.54324556] [0.70635757 0.00607251 0.45675444] [0.29364243 0.99392749 0.45675444] [0.95635757 0.24392749 0.70675444] [0.54364243 0.25607251 0.70675444] [0.54364243 0.24392749 0.79324556] [0.95635757 0.25607251 0.79324556] [0.29364243 0.50607251 0.04324556] [0.70635757 0.49392749 0.04324556] [0.70635757 0.50607251 0.95675444] [0.29364243 0.49392749 0.95675444] [0.95635757 0.74392749 0.20675444] [0.54364243 0.75607251 0.20675444] [0.54364243 0.74392749 0.29324556] [0.95635757 0.75607251 0.29324556]] cellpar = Cell([19.83946867664568, 2.0344925052894696, 22.584276009310393]) forces = [[ 1.58451470e-09 1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 -1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 -1.35994332e-10 1.15834603e-09] [-1.58451470e-09 -1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 -1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 1.35994332e-10 -1.15834603e-09] [ 1.58451470e-09 1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 -1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 -1.35994332e-10 1.15834603e-09] [-1.58451470e-09 -1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 -1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 1.35994332e-10 -1.15834603e-09] [ 1.58451470e-09 1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 -1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 -1.35994332e-10 1.15834603e-09] [-1.58451470e-09 -1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 -1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 1.35994332e-10 -1.15834603e-09] [ 1.58451470e-09 1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 -1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 -1.35994332e-10 1.15834603e-09] [-1.58451470e-09 -1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 1.35994332e-10 1.15834603e-09] [ 1.58451470e-09 -1.35994332e-10 -1.15834603e-09] [-1.58451470e-09 1.35994332e-10 -1.15834603e-09] [-1.94600111e-10 3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 -3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 3.38770122e-10 5.94582865e-09] [-1.94600111e-10 -3.38770122e-10 5.94582865e-09] [ 1.94600111e-10 -3.38770122e-10 5.94582865e-09] [-1.94600111e-10 3.38770122e-10 5.94582865e-09] [-1.94600111e-10 -3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 3.38770122e-10 -5.94582865e-09] [-1.94600111e-10 3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 -3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 3.38770122e-10 5.94582865e-09] [-1.94600111e-10 -3.38770122e-10 5.94582865e-09] [ 1.94600111e-10 -3.38770122e-10 5.94582865e-09] [-1.94600111e-10 3.38770122e-10 5.94582865e-09] [-1.94600111e-10 -3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 3.38770122e-10 -5.94582865e-09] [-1.94600111e-10 3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 -3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 3.38770122e-10 5.94582865e-09] [-1.94600111e-10 -3.38770122e-10 5.94582865e-09] [ 1.94600111e-10 -3.38770122e-10 5.94582865e-09] [-1.94600111e-10 3.38770122e-10 5.94582865e-09] [-1.94600111e-10 -3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 3.38770122e-10 -5.94582865e-09] [-1.94600111e-10 3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 -3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 3.38770122e-10 5.94582865e-09] [-1.94600111e-10 -3.38770122e-10 5.94582865e-09] [ 1.94600111e-10 -3.38770122e-10 5.94582865e-09] [-1.94600111e-10 3.38770122e-10 5.94582865e-09] [-1.94600111e-10 -3.38770122e-10 -5.94582865e-09] [ 1.94600111e-10 3.38770122e-10 -5.94582865e-09] [ 8.76127298e-10 1.41282527e-09 2.95850507e-09] [-8.76127298e-10 -1.41282527e-09 2.95850507e-09] [-8.76127298e-10 1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 -1.41282527e-09 -2.95850507e-09] [-8.76127298e-10 -1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 -1.41282527e-09 2.95850507e-09] [-8.76127298e-10 1.41282527e-09 2.95850507e-09] [ 8.76127298e-10 1.41282527e-09 2.95850507e-09] [-8.76127298e-10 -1.41282527e-09 2.95850507e-09] [-8.76127298e-10 1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 -1.41282527e-09 -2.95850507e-09] [-8.76127298e-10 -1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 -1.41282527e-09 2.95850507e-09] [-8.76127298e-10 1.41282527e-09 2.95850507e-09] [ 8.76127298e-10 1.41282527e-09 2.95850507e-09] [-8.76127298e-10 -1.41282527e-09 2.95850507e-09] [-8.76127298e-10 1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 -1.41282527e-09 -2.95850507e-09] [-8.76127298e-10 -1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 -1.41282527e-09 2.95850507e-09] [-8.76127298e-10 1.41282527e-09 2.95850507e-09] [ 8.76127298e-10 1.41282527e-09 2.95850507e-09] [-8.76127298e-10 -1.41282527e-09 2.95850507e-09] [-8.76127298e-10 1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 -1.41282527e-09 -2.95850507e-09] [-8.76127298e-10 -1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 1.41282527e-09 -2.95850507e-09] [ 8.76127298e-10 -1.41282527e-09 2.95850507e-09] [-8.76127298e-10 1.41282527e-09 2.95850507e-09] [-3.24653267e-10 -2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 -2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 2.09632247e-10 -3.95144135e-09] [ 3.24653267e-10 2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 -2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 -2.09632247e-10 3.95144135e-09] [-3.24653267e-10 -2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 -2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 2.09632247e-10 -3.95144135e-09] [ 3.24653267e-10 2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 -2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 -2.09632247e-10 3.95144135e-09] [-3.24653267e-10 -2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 -2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 2.09632247e-10 -3.95144135e-09] [ 3.24653267e-10 2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 -2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 -2.09632247e-10 3.95144135e-09] [-3.24653267e-10 -2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 -2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 2.09632247e-10 -3.95144135e-09] [ 3.24653267e-10 2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 -2.09632247e-10 -3.95144135e-09] [-3.24653267e-10 2.09632247e-10 3.95144135e-09] [ 3.24653267e-10 -2.09632247e-10 3.95144135e-09]] stress = [ 3.12103628e-10 -4.01694614e-10 3.93845377e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -29.853473893588962 =============================================== ==== 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 14:42:11 -865.921893 6.913048 BFGS: 1 14:42:12 -881.106497 5.634684 BFGS: 2 14:42:12 -883.353648 6.028011 BFGS: 3 14:42:13 -885.073856 6.251292 BFGS: 4 14:42:13 -886.703007 6.433168 BFGS: 5 14:42:14 -888.323280 6.582865 BFGS: 6 14:42:14 -889.950782 6.726651 BFGS: 7 14:42:15 -891.583732 6.868086 BFGS: 8 14:42:15 -893.218751 7.010233 BFGS: 9 14:42:15 -894.853524 7.153344 BFGS: 10 14:42:16 -896.486023 7.297391 BFGS: 11 14:42:16 -898.114511 7.442140 BFGS: 12 14:42:17 -899.738397 7.587775 BFGS: 13 14:42:17 -901.358569 7.733118 BFGS: 14 14:42:17 -902.972881 7.878933 BFGS: 15 14:42:18 -904.582217 8.024473 BFGS: 16 14:42:18 -906.166905 8.174565 BFGS: 17 14:42:19 -907.738127 8.309610 BFGS: 18 14:42:19 -909.242138 8.484124 BFGS: 19 14:42:19 -910.773690 8.631931 BFGS: 20 14:42:20 -912.329674 8.761994 BFGS: 21 14:42:20 -913.917655 8.883631 BFGS: 22 14:42:21 -915.550700 8.998726 BFGS: 23 14:42:21 -917.252560 9.112215 BFGS: 24 14:42:22 -919.054921 9.215251 BFGS: 25 14:42:22 -921.004963 9.316068 BFGS: 26 14:42:22 -923.165080 9.403345 BFGS: 27 14:42:23 -925.608953 9.477958 BFGS: 28 14:42:23 -928.425020 9.535118 BFGS: 29 14:42:24 -931.708125 9.566176 BFGS: 30 14:42:24 -935.550599 9.557273 BFGS: 31 14:42:25 -940.019191 9.483319 BFGS: 32 14:42:25 -945.091799 9.316422 BFGS: 33 14:42:25 -950.514945 9.020270 BFGS: 34 14:42:26 -955.390952 8.670814 BFGS: 35 14:42:26 -958.859632 8.476587 BFGS: 36 14:42:27 -961.607103 8.660926 BFGS: 37 14:42:27 -964.080006 8.835960 BFGS: 38 14:42:27 -966.460079 9.006504 BFGS: 39 14:42:28 -968.812926 9.170395 BFGS: 40 14:42:28 -971.177543 9.329064 BFGS: 41 14:42:29 -973.567495 9.484559 BFGS: 42 14:42:29 -975.978445 9.638150 BFGS: 43 14:42:29 -978.388318 9.789698 BFGS: 44 14:42:30 -980.784788 9.941102 BFGS: 45 14:42:30 -983.165641 10.092014 BFGS: 46 14:42:31 -985.533939 10.243972 BFGS: 47 14:42:31 -987.898559 10.393017 BFGS: 48 14:42:32 -990.273608 10.540792 BFGS: 49 14:42:32 -992.671741 10.687921 BFGS: 50 14:42:33 -995.116632 10.834679 BFGS: 51 14:42:33 -997.634329 10.981917 BFGS: 52 14:42:34 -1000.262655 11.130489 BFGS: 53 14:42:34 -1003.050114 11.598539 BFGS: 54 14:42:35 -1006.061659 12.126410 BFGS: 55 14:42:35 -1009.390775 12.683522 BFGS: 56 14:42:36 -1013.160196 13.278939 BFGS: 57 14:42:36 -1017.520522 13.911256 BFGS: 58 14:42:36 -1022.675858 14.576952 BFGS: 59 14:42:37 -1028.855531 15.246108 BFGS: 60 14:42:37 -1036.374460 15.886251 BFGS: 61 14:42:38 -1045.636553 16.449135 BFGS: 62 14:42:38 -1057.159369 16.886856 BFGS: 63 14:42:39 -1071.607474 17.160488 BFGS: 64 14:42:39 -1089.774872 17.250189 BFGS: 65 14:42:40 -1112.517888 17.160097 BFGS: 66 14:42:40 -1140.602102 16.912030 BFGS: 67 14:42:40 -1174.398596 16.560261 BFGS: 68 14:42:41 -1211.713519 16.158272 BFGS: 69 14:42:41 -1250.972176 15.746557 BFGS: 70 14:42:42 -1290.217465 15.751767 BFGS: 71 14:42:42 -1325.838691 15.286102 BFGS: 72 14:42:43 -1355.407425 14.384937 BFGS: 73 14:42:43 -1376.962927 14.005990 BFGS: 74 14:42:44 -1393.417885 13.619459 BFGS: 75 14:42:44 -1407.910753 13.275377 BFGS: 76 14:42:45 -1421.755195 12.927073 BFGS: 77 14:42:45 -1435.498535 12.574705 BFGS: 78 14:42:46 -1448.800893 12.157777 BFGS: 79 14:42:46 -1461.733056 11.705905 BFGS: 80 14:42:47 -1473.016476 12.646349 BFGS: 81 14:42:47 -1483.622646 13.468797 BFGS: 82 14:42:48 -1492.442577 14.131009 BFGS: 83 14:42:48 -1500.880550 14.632465 BFGS: 84 14:42:48 -1508.779176 15.114688 BFGS: 85 14:42:49 -1516.702229 15.398024 BFGS: 86 14:42:49 -1524.811377 15.746240 BFGS: 87 14:42:50 -1533.107944 15.772832 BFGS: 88 14:42:50 -1541.687794 15.947655 BFGS: 89 14:42:51 -1550.428923 15.733198 BFGS: 90 14:42:51 -1559.375093 15.558009 BFGS: 91 14:42:52 -1568.380780 15.059384 BFGS: 92 14:42:52 -1577.366978 14.844166 BFGS: 93 14:42:53 -1586.210716 14.499596 BFGS: 94 14:42:53 -1594.858917 14.069772 BFGS: 95 14:42:54 -1603.366194 13.530696 BFGS: 96 14:42:54 -1611.792485 13.053554 BFGS: 97 14:42:55 -1620.252324 12.591913 BFGS: 98 14:42:55 -1628.753564 12.204866 BFGS: 99 14:42:55 -1637.258907 11.906210 BFGS: 100 14:42:56 -1645.728126 11.758314 BFGS: 101 14:42:56 -1654.081303 11.820258 BFGS: 102 14:42:57 -1662.251019 12.100120 BFGS: 103 14:42:57 -1670.159133 12.537996 BFGS: 104 14:42:58 -1677.717657 13.059039 BFGS: 105 14:42:58 -1684.837276 13.574291 BFGS: 106 14:42:58 -1691.398102 14.001299 BFGS: 107 14:42:59 -1697.268441 14.280872 BFGS: 108 14:42:59 -1702.346644 14.399762 BFGS: 109 14:43:00 -1706.623707 14.401024 BFGS: 110 14:43:00 -1710.194130 14.329215 BFGS: 111 14:43:00 -1713.227147 14.254491 BFGS: 112 14:43:01 -1715.873175 14.171009 BFGS: 113 14:43:01 -1718.267361 14.116555 BFGS: 114 14:43:02 -1720.485640 14.051670 BFGS: 115 14:43:02 -1722.588862 14.020485 BFGS: 116 14:43:03 -1724.601026 13.960229 BFGS: 117 14:43:03 -1726.551871 13.941557 BFGS: 118 14:43:03 -1728.439475 13.878841 BFGS: 119 14:43:04 -1730.290499 13.869425 BFGS: 120 14:43:04 -1732.091512 13.805623 BFGS: 121 14:43:05 -1733.867067 13.796395 BFGS: 122 14:43:05 -1735.601587 13.740411 BFGS: 123 14:43:06 -1737.313926 13.723777 BFGS: 124 14:43:06 -1738.993539 13.681502 BFGS: 125 14:43:06 -1740.648590 13.656081 BFGS: 126 14:43:07 -1742.278267 13.620360 BFGS: 127 14:43:07 -1743.887877 13.594908 BFGS: 128 14:43:08 -1745.475771 13.563937 BFGS: 129 14:43:08 -1747.045902 13.539358 BFGS: 130 14:43:08 -1748.597880 13.512560 BFGS: 131 14:43:09 -1750.136714 13.490031 BFGS: 132 14:43:09 -1751.647273 13.467650 BFGS: 133 14:43:10 -1753.148973 13.446704 BFGS: 134 14:43:10 -1754.637314 13.430222 BFGS: 135 14:43:11 -1756.117691 13.415020 BFGS: 136 14:43:11 -1757.590153 13.401458 BFGS: 137 14:43:12 -1759.055816 13.386972 BFGS: 138 14:43:12 -1760.515306 13.378748 BFGS: 139 14:43:12 -1761.970122 13.370503 BFGS: 140 14:43:13 -1763.423893 13.365857 BFGS: 141 14:43:13 -1764.875748 13.362206 BFGS: 142 14:43:14 -1766.327644 13.360375 BFGS: 143 14:43:14 -1767.780902 13.360902 BFGS: 144 14:43:15 -1769.236558 13.363108 BFGS: 145 14:43:15 -1770.695982 13.367692 BFGS: 146 14:43:16 -1772.160353 13.373344 BFGS: 147 14:43:16 -1773.629646 13.378334 BFGS: 148 14:43:16 -1775.104605 13.389238 BFGS: 149 14:43:17 -1776.586621 13.401702 BFGS: 150 14:43:17 -1778.074895 13.414674 BFGS: 151 14:43:18 -1779.569460 13.428904 BFGS: 152 14:43:18 -1781.076313 13.441383 BFGS: 153 14:43:19 -1782.598954 13.461288 BFGS: 154 14:43:19 -1784.142362 13.480702 BFGS: 155 14:43:20 -1785.720250 13.506665 BFGS: 156 14:43:20 -1787.345517 13.533325 BFGS: 157 14:43:21 -1789.013403 13.564030 BFGS: 158 14:43:21 -1790.734115 13.596366 BFGS: 159 14:43:22 -1792.529171 13.629267 BFGS: 160 14:43:22 -1794.423473 13.664513 BFGS: 161 14:43:23 -1796.451163 13.697116 BFGS: 162 14:43:23 -1798.652666 13.722443 BFGS: 163 14:43:24 -1801.077543 13.736591 BFGS: 164 14:43:24 -1803.778050 13.729844 BFGS: 165 14:43:25 -1806.812122 13.693861 BFGS: 166 14:43:25 -1810.220563 13.805771 BFGS: 167 14:43:26 -1814.037242 13.891570 BFGS: 168 14:43:26 -1818.271132 13.919060 BFGS: 169 14:43:27 -1822.924449 13.875990 BFGS: 170 14:43:27 -1827.979794 13.730533 BFGS: 171 14:43:28 -1831.361616 13.351515 BFGS: 172 14:43:28 -1837.301999 13.082786 BFGS: 173 14:43:29 -1843.222168 12.449886 BFGS: 174 14:43:29 -1848.554964 11.639195 BFGS: 175 14:43:29 -1852.761528 10.793984 BFGS: 176 14:43:30 -1856.113672 10.188771 BFGS: 177 14:43:30 -1858.865023 9.689994 BFGS: 178 14:43:31 -1861.216265 9.227966 BFGS: 179 14:43:31 -1863.212390 8.821959 BFGS: 180 14:43:32 -1864.979501 8.456776 BFGS: 181 14:43:32 -1866.590958 8.121454 BFGS: 182 14:43:33 -1868.063866 7.817640 BFGS: 183 14:43:33 -1869.431399 7.535987 BFGS: 184 14:43:34 -1870.693214 7.280783 BFGS: 185 14:43:34 -1871.887206 7.041449 BFGS: 186 14:43:35 -1873.008128 6.823795 BFGS: 187 14:43:35 -1874.080585 6.768211 BFGS: 188 14:43:36 -1875.099939 6.732309 BFGS: 189 14:43:36 -1876.079763 6.697915 BFGS: 190 14:43:37 -1877.019757 6.665173 BFGS: 191 14:43:37 -1877.928109 6.631651 BFGS: 192 14:43:38 -1878.805368 6.600235 BFGS: 193 14:43:38 -1879.657486 6.572898 BFGS: 194 14:43:39 -1880.482304 6.542314 BFGS: 195 14:43:39 -1881.289408 6.513603 BFGS: 196 14:43:40 -1882.075056 6.486489 BFGS: 197 14:43:40 -1882.844889 6.459352 BFGS: 198 14:43:41 -1883.598158 6.433766 BFGS: 199 14:43:41 -1884.336872 6.408410 BFGS: 200 14:43:42 -1885.061881 6.384141 BFGS: 201 14:43:42 -1885.774894 6.360425 BFGS: 202 14:43:43 -1886.476408 6.337576 BFGS: 203 14:43:43 -1887.167917 6.315361 BFGS: 204 14:43:44 -1887.849750 6.293901 BFGS: 205 14:43:44 -1888.523220 6.274064 BFGS: 206 14:43:45 -1889.186530 6.253887 BFGS: 207 14:43:45 -1889.845366 6.234083 BFGS: 208 14:43:46 -1890.496006 6.215302 BFGS: 209 14:43:46 -1891.142117 6.196961 BFGS: 210 14:43:47 -1891.781169 6.179329 BFGS: 211 14:43:47 -1892.416489 6.162259 BFGS: 212 14:43:48 -1893.045717 6.145762 BFGS: 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-3049.325950 31.946608 BFGS: 1867 14:59:54 -3050.588780 32.032335 BFGS: 1868 14:59:54 -3051.854755 32.118451 BFGS: 1869 14:59:55 -3053.119308 32.205102 BFGS: 1870 14:59:56 -3054.388937 32.290234 BFGS: 1871 14:59:57 -3055.657060 32.375210 BFGS: 1872 14:59:57 -3056.928159 32.460094 BFGS: 1873 14:59:58 -3058.196224 32.545646 BFGS: 1874 14:59:59 -3059.467068 32.630788 BFGS: 1875 14:59:59 -3060.737448 32.711428 BFGS: 1876 15:00:00 -3062.010515 32.798156 BFGS: 1877 15:00:01 -3063.282720 32.883501 BFGS: 1878 15:00:02 -3064.555305 32.969348 BFGS: 1879 15:00:02 -3065.828265 33.055163 BFGS: 1880 15:00:03 -3067.103384 33.140328 BFGS: 1881 15:00:04 -3068.379127 33.225829 BFGS: 1882 15:00:04 -3069.656803 33.310659 BFGS: 1883 15:00:05 -3070.935324 33.396763 BFGS: 1884 15:00:06 -3072.215112 33.480738 BFGS: 1885 15:00:07 -3073.493472 33.566406 BFGS: 1886 15:00:07 -3074.774190 33.651906 BFGS: 1887 15:00:08 -3076.055262 33.736784 BFGS: 1888 15:00:09 -3077.338875 33.821576 BFGS: 1889 15:00:10 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9.843597 BFGS: 2515 15:10:31 -3866.036578 10.062602 BFGS: 2516 15:10:32 -3866.864633 10.272716 BFGS: 2517 15:10:33 -3867.582547 10.469871 BFGS: 2518 15:10:35 -3868.154607 10.635110 BFGS: 2519 15:10:36 -3868.476511 10.738818 BFGS: 2520 15:10:37 -3868.619219 10.672644 BFGS: 2521 15:10:38 -3868.710623 10.702902 BFGS: 2522 15:10:39 -3868.762545 10.374944 BFGS: 2523 15:10:40 -3868.813491 10.360843 BFGS: 2524 15:10:41 -3868.854834 10.288959 BFGS: 2525 15:10:42 -3868.875385 10.241169 BFGS: 2526 15:10:43 -3868.896728 10.215477 BFGS: 2527 15:10:44 -3868.908696 10.237443 BFGS: 2528 15:10:46 -3868.919943 10.300030 BFGS: 2529 15:10:47 -3868.928989 10.363746 BFGS: 2530 15:10:48 -3868.942086 10.442133 BFGS: 2531 15:10:49 -3868.957650 10.486984 BFGS: 2532 15:10:50 -3868.974206 10.462805 BFGS: 2533 15:10:51 -3868.986254 10.370601 BFGS: 2534 15:10:52 -3868.992960 10.275934 BFGS: 2535 15:10:53 -3868.995966 10.219115 BFGS: 2536 15:10:54 -3868.997513 10.194946 BFGS: 2537 15:10:56 -3868.998247 10.188380 BFGS: 2538 15:10:57 -3868.998591 10.189607 BFGS: 2539 15:10:58 -3868.998741 10.192352 BFGS: 2540 15:10:59 -3868.998815 10.195959 BFGS: 2541 15:11:00 -3868.998842 10.197195 BFGS: 2542 15:11:01 -3868.998864 10.198878 BFGS: 2543 15:11:02 -3868.998868 10.198731 BFGS: 2544 15:11:03 -3868.998882 10.198112 BFGS: 2545 15:11:04 -3868.998903 10.197353 BFGS: 2546 15:11:05 -3868.998967 10.196057 BFGS: 2547 15:11:06 -3868.999118 10.194351 BFGS: 2548 15:11:07 -3868.999517 10.192217 BFGS: 2549 15:11:08 -3869.000525 10.189789 BFGS: 2550 15:11:10 -3869.003134 10.187590 BFGS: 2551 15:11:11 -3869.009841 10.182815 BFGS: 2552 15:11:12 -3869.024808 10.183287 BFGS: 2553 15:11:13 -3869.072371 10.190868 BFGS: 2554 15:11:14 -3869.185479 10.211561 BFGS: 2555 15:11:15 -3869.439101 10.246527 BFGS: 2556 15:11:16 -3869.812103 10.281236 BFGS: 2557 15:11:17 -3870.318218 10.311076 BFGS: 2558 15:11:19 -3870.949970 10.337754 BFGS: 2559 15:11:20 -3871.681743 10.354210 BFGS: 2560 15:11:21 -3872.517551 10.365136 BFGS: 2561 15:11:22 -3873.421649 10.370417 BFGS: 2562 15:11:23 -3874.406809 10.368337 BFGS: 2563 15:11:24 -3875.450463 10.360266 BFGS: 2564 15:11:25 -3876.546376 10.346398 BFGS: 2565 15:11:26 -3877.687217 10.327019 BFGS: 2566 15:11:28 -3878.868055 10.302309 BFGS: 2567 15:11:29 -3880.086618 10.273313 BFGS: 2568 15:11:30 -3881.316020 10.241142 BFGS: 2569 15:11:31 -3882.596979 10.202050 BFGS: 2570 15:11:32 -3883.895650 10.157707 BFGS: 2571 15:11:33 -3885.213673 10.105999 BFGS: 2572 15:11:34 -3886.525320 10.059371 BFGS: 2573 15:11:35 -3887.886218 10.002175 BFGS: 2574 15:11:36 -3889.263949 9.939815 BFGS: 2575 15:11:38 -3890.659365 9.872844 BFGS: 2576 15:11:39 -3892.067991 9.801559 BFGS: 2577 15:11:40 -3893.489036 9.726051 BFGS: 2578 15:11:41 -3894.920661 9.646445 BFGS: 2579 15:11:42 -3896.361649 9.562832 BFGS: 2580 15:11:43 -3897.810793 9.475310 BFGS: 2581 15:11:44 -3899.263559 9.385025 BFGS: 2582 15:11:45 -3900.723076 9.290396 BFGS: 2583 15:11:46 -3902.189796 9.192100 BFGS: 2584 15:11:48 -3903.683426 9.088798 BFGS: 2585 15:11:49 -3905.166952 8.983118 BFGS: 2586 15:11:50 -3906.642688 8.873927 BFGS: 2587 15:11:51 -3908.093747 8.764799 BFGS: 2588 15:11:52 -3909.565271 8.649301 BFGS: 2589 15:11:53 -3911.035004 8.531040 BFGS: 2590 15:11:54 -3912.504311 8.409633 BFGS: 2591 15:11:55 -3913.970089 8.285339 BFGS: 2592 15:11:56 -3915.432323 8.158210 BFGS: 2593 15:11:58 -3916.889469 8.028367 BFGS: 2594 15:11:59 -3918.340983 7.895901 BFGS: 2595 15:12:00 -3919.785906 7.760921 BFGS: 2596 15:12:01 -3921.223825 7.623931 BFGS: 2597 15:12:02 -3922.617935 7.491241 BFGS: 2598 15:12:03 -3924.037332 7.347970 BFGS: 2599 15:12:04 -3925.450323 7.204207 BFGS: 2600 15:12:05 -3926.846387 7.058341 BFGS: 2601 15:12:07 -3928.232951 6.910686 BFGS: 2602 15:12:08 -3929.602965 6.761308 BFGS: 2603 15:12:09 -3930.960476 6.610345 BFGS: 2604 15:12:10 -3932.300264 6.457893 BFGS: 2605 15:12:10 -3933.624724 6.304112 BFGS: 2606 15:12:11 -3934.908325 6.150647 BFGS: 2607 15:12:12 -3936.174378 6.000212 BFGS: 2608 15:12:13 -3937.439534 5.843234 BFGS: 2609 15:12:14 -3938.682961 5.684571 BFGS: 2610 15:12:15 -3939.912591 5.526481 BFGS: 2611 15:12:16 -3941.104525 5.366914 BFGS: 2612 15:12:17 -3942.282294 5.207624 BFGS: 2613 15:12:19 -3943.421753 5.046977 BFGS: 2614 15:12:20 -3944.543594 4.888040 BFGS: 2615 15:12:21 -3945.628059 4.726179 BFGS: 2616 15:12:22 -3946.694400 4.566708 BFGS: 2617 15:12:23 -3947.713848 4.404323 BFGS: 2618 15:12:24 -3948.723972 4.246835 BFGS: 2619 15:12:25 -3949.658473 4.089808 BFGS: 2620 15:12:26 -3950.583842 3.933243 BFGS: 2621 15:12:27 -3951.440696 3.789557 BFGS: 2622 15:12:28 -3952.286487 3.665011 BFGS: 2623 15:12:29 -3953.076097 3.518276 BFGS: 2624 15:12:30 -3953.853353 3.390428 BFGS: 2625 15:12:31 -3954.572081 3.236339 BFGS: 2626 15:12:32 -3955.282231 3.103736 BFGS: 2627 15:12:34 -3955.935803 2.942790 BFGS: 2628 15:12:35 -3956.581620 2.802078 BFGS: 2629 15:12:36 -3957.169260 2.636364 BFGS: 2630 15:12:37 -3957.738067 2.491585 BFGS: 2631 15:12:38 -3958.265893 2.318782 BFGS: 2632 15:12:39 -3958.760391 2.164986 BFGS: 2633 15:12:40 -3959.225311 1.989130 BFGS: 2634 15:12:41 -3959.645689 1.828669 BFGS: 2635 15:12:42 -3960.040115 1.651577 BFGS: 2636 15:12:43 -3960.388228 1.485415 BFGS: 2637 15:12:45 -3960.718675 1.329922 BFGS: 2638 15:12:46 -3961.003176 1.280653 BFGS: 2639 15:12:47 -3961.269020 1.255580 BFGS: 2640 15:12:48 -3961.493066 1.205763 BFGS: 2641 15:12:49 -3961.701506 1.181855 BFGS: 2642 15:12:50 -3961.869704 1.125654 BFGS: 2643 15:12:51 -3962.027433 1.104266 BFGS: 2644 15:12:52 -3962.146431 1.042802 BFGS: 2645 15:12:53 -3962.266181 1.026881 BFGS: 2646 15:12:54 -3962.348402 0.957779 BFGS: 2647 15:12:55 -3962.444964 0.900410 BFGS: 2648 15:12:56 -3962.512256 0.827763 BFGS: 2649 15:12:57 -3962.567537 0.773406 BFGS: 2650 15:12:58 -3962.620127 0.728719 BFGS: 2651 15:12:59 -3962.671767 0.680917 BFGS: 2652 15:13:00 -3962.722211 0.637217 BFGS: 2653 15:13:01 -3962.770803 0.587502 BFGS: 2654 15:13:02 -3962.817005 0.541659 BFGS: 2655 15:13:04 -3962.860147 0.489041 BFGS: 2656 15:13:05 -3962.899872 0.439897 BFGS: 2657 15:13:06 -3962.935059 0.385624 BFGS: 2658 15:13:07 -3962.965875 0.333107 BFGS: 2659 15:13:08 -3962.991643 0.275796 BFGS: 2660 15:13:09 -3963.011869 0.219103 BFGS: 2661 15:13:10 -3963.025944 0.157450 BFGS: 2662 15:13:11 -3963.033665 0.099574 BFGS: 2663 15:13:12 -3963.034684 0.107765 BFGS: 2664 15:13:13 -3963.034718 0.108419 BFGS: 2665 15:13:15 -3963.034741 0.107346 BFGS: 2666 15:13:16 -3963.034746 0.108068 BFGS: 2667 15:13:17 -3963.034749 0.109321 BFGS: 2668 15:13:18 -3963.034751 0.109764 BFGS: 2669 15:13:19 -3963.034753 0.110471 BFGS: 2670 15:13:20 -3963.034754 0.110624 BFGS: 2671 15:13:21 -3963.034755 0.110606 BFGS: 2672 15:13:22 -3963.034755 0.110500 BFGS: 2673 15:13:23 -3963.034755 0.110428 BFGS: 2674 15:13:24 -3963.034755 0.110404 BFGS: 2675 15:13:25 -3963.034755 0.110428 BFGS: 2676 15:13:26 -3963.034755 0.110461 BFGS: 2677 15:13:27 -3963.034755 0.110545 BFGS: 2678 15:13:28 -3963.034755 0.110555 BFGS: 2679 15:13:29 -3963.034755 0.110568 BFGS: 2680 15:13:30 -3963.034755 0.110572 BFGS: 2681 15:13:31 -3963.034755 0.110576 BFGS: 2682 15:13:33 -3963.034755 0.110576 BFGS: 2683 15:13:34 -3963.034755 0.110579 BFGS: 2684 15:13:35 -3963.034755 0.110581 BFGS: 2685 15:13:36 -3963.034755 0.110586 BFGS: 2686 15:13:37 -3963.034755 0.110592 BFGS: 2687 15:13:38 -3963.034755 0.110603 BFGS: 2688 15:13:39 -3963.034755 0.110619 BFGS: 2689 15:13:40 -3963.034755 0.110646 BFGS: 2690 15:13:41 -3963.034756 0.110689 BFGS: 2691 15:13:42 -3963.034757 0.110757 BFGS: 2692 15:13:43 -3963.034759 0.110865 BFGS: 2693 15:13:44 -3963.034766 0.111035 BFGS: 2694 15:13:45 -3963.034783 0.111296 BFGS: 2695 15:13:46 -3963.034829 0.111681 BFGS: 2696 15:13:47 -3963.034948 0.112204 BFGS: 2697 15:13:48 -3963.035256 0.131309 BFGS: 2698 15:13:50 -3963.036048 0.163790 BFGS: 2699 15:13:51 -3963.038015 0.210220 BFGS: 2700 15:13:52 -3963.042520 0.264601 BFGS: 2701 15:13:53 -3963.051161 0.292848 BFGS: 2702 15:13:54 -3963.061895 0.256330 BFGS: 2703 15:13:55 -3963.068436 0.133783 BFGS: 2704 15:13:56 -3963.070169 0.017852 BFGS: 2705 15:13:57 -3963.070247 0.002205 BFGS: 2706 15:13:58 -3963.070249 0.000520 BFGS: 2707 15:13:59 -3963.070250 0.000133 BFGS: 2708 15:14:00 -3963.070250 0.000021 BFGS: 2709 15:14:02 -3963.070250 0.000005 BFGS: 2710 15:14:03 -3963.070250 0.000001 BFGS: 2711 15:14:04 -3963.070250 0.000000 BFGS: 2712 15:14:05 -3963.070250 0.000000 Minimization converged after 2712 steps. Maximum force component: 1.0301828523054698e-08 eV/Angstrom Maximum stress component: 3.4878458986604387e-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 = [[0.68832561 0.55941556 0.65631731] [0.31167439 0.44058444 0.65631731] [0.31167439 0.55941556 0.34368269] [0.68832561 0.44058444 0.34368269] [0.56167439 0.69058444 0.59368269] [0.93832561 0.80941556 0.59368269] [0.93832561 0.69058444 0.90631731] [0.56167439 0.80941556 0.90631731] [0.68832561 0.05941556 0.15631731] [0.31167439 0.94058444 0.15631731] [0.31167439 0.05941556 0.84368269] [0.68832561 0.94058444 0.84368269] [0.56167439 0.19058444 0.09368269] [0.93832561 0.30941556 0.09368269] [0.93832561 0.19058444 0.40631731] [0.56167439 0.30941556 0.40631731] [0.18832561 0.55941556 0.15631731] [0.81167439 0.44058444 0.15631731] [0.81167439 0.55941556 0.84368269] [0.18832561 0.44058444 0.84368269] [0.06167439 0.69058444 0.09368269] [0.43832561 0.80941556 0.09368269] [0.43832561 0.69058444 0.40631731] [0.06167439 0.80941556 0.40631731] [0.18832561 0.05941556 0.65631731] [0.81167439 0.94058444 0.65631731] [0.81167439 0.05941556 0.34368269] [0.18832561 0.94058444 0.34368269] [0.06167439 0.19058444 0.59368269] [0.43832561 0.30941556 0.59368269] [0.43832561 0.19058444 0.90631731] [0.06167439 0.30941556 0.90631731] [0.44058727 0.31167901 0.15631748] 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0.03104607] [0.07758945 0.81279028 0.96895393] [0.92241055 0.18720972 0.96895393] [0.32758945 0.43720972 0.21895393] [0.17241055 0.06279028 0.21895393] [0.17241055 0.43720972 0.28104607] [0.32758945 0.06279028 0.28104607] [0.8128049 0.42242201 0.03104788] [0.1871951 0.57757799 0.03104788] [0.1871951 0.42242201 0.96895212] [0.8128049 0.57757799 0.96895212] [0.4371951 0.82757799 0.21895212] [0.0628049 0.67242201 0.21895212] [0.0628049 0.82757799 0.28104788] [0.4371951 0.67242201 0.28104788] [0.8128049 0.92242201 0.53104788] [0.1871951 0.07757799 0.53104788] [0.1871951 0.92242201 0.46895212] [0.8128049 0.07757799 0.46895212] [0.4371951 0.32757799 0.71895212] [0.0628049 0.17242201 0.71895212] [0.0628049 0.32757799 0.78104788] [0.4371951 0.17242201 0.78104788] [0.3128049 0.42242201 0.53104788] [0.6871951 0.57757799 0.53104788] [0.6871951 0.42242201 0.46895212] [0.3128049 0.57757799 0.46895212] [0.9371951 0.82757799 0.71895212] [0.5628049 0.67242201 0.71895212] [0.5628049 0.82757799 0.78104788] [0.9371951 0.67242201 0.78104788] [0.3128049 0.92242201 0.03104788] [0.6871951 0.07757799 0.03104788] [0.6871951 0.92242201 0.96895212] [0.3128049 0.07757799 0.96895212] [0.9371951 0.32757799 0.21895212] [0.5628049 0.17242201 0.21895212] [0.5628049 0.32757799 0.28104788] [0.9371951 0.17242201 0.28104788]] cellpar = Cell([5.494871944166267, 5.493916033871485, 28.381551581531223]) forces = [[ 8.55024631e-09 -4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 -4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 4.48546269e-10 2.28554898e-09] [-8.55024631e-09 4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 -4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 -4.48546269e-10 -2.28554898e-09] [ 8.55024631e-09 -4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 -4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 4.48546269e-10 2.28554898e-09] [-8.55024631e-09 4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 -4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 -4.48546269e-10 -2.28554898e-09] [ 8.55024631e-09 -4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 -4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 4.48546269e-10 2.28554898e-09] [-8.55024631e-09 4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 -4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 -4.48546269e-10 -2.28554898e-09] [ 8.55024631e-09 -4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 -4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 4.48546269e-10 2.28554898e-09] [-8.55024631e-09 4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 -4.48546269e-10 2.28554898e-09] [ 8.55024631e-09 4.48546269e-10 -2.28554898e-09] [-8.55024631e-09 -4.48546269e-10 -2.28554898e-09] [-2.47785956e-09 1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 -1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 -1.03018285e-08 -8.13935207e-10] [ 2.47785956e-09 -1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 -1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 1.03018285e-08 8.13935207e-10] [-2.47785956e-09 1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 -1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 -1.03018285e-08 -8.13935207e-10] [ 2.47785956e-09 -1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 -1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 1.03018285e-08 8.13935207e-10] [-2.47785956e-09 1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 -1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 -1.03018285e-08 -8.13935207e-10] [ 2.47785956e-09 -1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 -1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 1.03018285e-08 8.13935207e-10] [-2.47785956e-09 1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 -1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 -1.03018285e-08 -8.13935207e-10] [ 2.47785956e-09 -1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 1.03018285e-08 -8.13935207e-10] [-2.47785956e-09 -1.03018285e-08 8.13935207e-10] [ 2.47785956e-09 1.03018285e-08 8.13935207e-10] [-3.82539612e-09 3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 -3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 -3.95476400e-09 -7.32010222e-10] [ 3.82539612e-09 -3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 -3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 3.95476400e-09 7.32010222e-10] [-3.82539612e-09 3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 -3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 -3.95476400e-09 -7.32010222e-10] [ 3.82539612e-09 -3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 -3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 3.95476400e-09 7.32010222e-10] [-3.82539612e-09 3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 -3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 -3.95476400e-09 -7.32010222e-10] [ 3.82539612e-09 -3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 -3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 3.95476400e-09 7.32010222e-10] [-3.82539612e-09 3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 -3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 -3.95476400e-09 -7.32010222e-10] [ 3.82539612e-09 -3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 3.95476400e-09 -7.32010222e-10] [-3.82539612e-09 -3.95476400e-09 7.32010222e-10] [ 3.82539612e-09 3.95476400e-09 7.32010222e-10] [-5.67841988e-09 -1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 -1.82610757e-09 1.83300449e-09] [-5.67841988e-09 1.82610757e-09 1.83300449e-09] [ 5.67841988e-09 1.82610757e-09 1.83300449e-09] [-5.67841988e-09 -1.82610757e-09 1.83300449e-09] [-5.67841988e-09 1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 -1.82610757e-09 -1.83300449e-09] [-5.67841988e-09 -1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 -1.82610757e-09 1.83300449e-09] [-5.67841988e-09 1.82610757e-09 1.83300449e-09] [ 5.67841988e-09 1.82610757e-09 1.83300449e-09] [-5.67841988e-09 -1.82610757e-09 1.83300449e-09] [-5.67841988e-09 1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 -1.82610757e-09 -1.83300449e-09] [-5.67841988e-09 -1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 -1.82610757e-09 1.83300449e-09] [-5.67841988e-09 1.82610757e-09 1.83300449e-09] [ 5.67841988e-09 1.82610757e-09 1.83300449e-09] [-5.67841988e-09 -1.82610757e-09 1.83300449e-09] [-5.67841988e-09 1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 -1.82610757e-09 -1.83300449e-09] [-5.67841988e-09 -1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 -1.82610757e-09 1.83300449e-09] [-5.67841988e-09 1.82610757e-09 1.83300449e-09] [ 5.67841988e-09 1.82610757e-09 1.83300449e-09] [-5.67841988e-09 -1.82610757e-09 1.83300449e-09] [-5.67841988e-09 1.82610757e-09 -1.83300449e-09] [ 5.67841988e-09 -1.82610757e-09 -1.83300449e-09]] stress = [-3.48784590e-10 -5.66752530e-11 -3.23703396e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -30.961486324250608 =============================================== ==== 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 15:15:05 -813.498113 5.704975 BFGS: 1 15:15:05 -825.450990 4.776481 BFGS: 2 15:15:06 -827.346817 5.042102 BFGS: 3 15:15:06 -829.080044 5.243235 BFGS: 4 15:15:07 -830.839908 5.402999 BFGS: 5 15:15:07 -832.573440 5.570390 BFGS: 6 15:15:08 -834.180845 5.759118 BFGS: 7 15:15:08 -835.522766 5.953852 BFGS: 8 15:15:08 -836.762249 6.082268 BFGS: 9 15:15:09 -837.905303 6.180065 BFGS: 10 15:15:09 -838.995288 6.261907 BFGS: 11 15:15:10 -840.050985 6.333240 BFGS: 12 15:15:10 -841.083515 6.400913 BFGS: 13 15:15:11 -842.099290 6.461715 BFGS: 14 15:15:11 -843.106141 6.522220 BFGS: 15 15:15:12 -844.110882 6.579729 BFGS: 16 15:15:12 -845.119091 6.637101 BFGS: 17 15:15:13 -846.131394 6.695643 BFGS: 18 15:15:13 -847.144922 6.757641 BFGS: 19 15:15:13 -848.160802 6.830249 BFGS: 20 15:15:14 -849.178826 6.910981 BFGS: 21 15:15:14 -850.202645 6.984617 BFGS: 22 15:15:15 -851.225391 7.058032 BFGS: 23 15:15:15 -852.247109 7.131665 BFGS: 24 15:15:15 -853.267333 7.205296 BFGS: 25 15:15:16 -854.285948 7.279687 BFGS: 26 15:15:16 -855.299364 7.353811 BFGS: 27 15:15:17 -856.309146 7.426321 BFGS: 28 15:15:17 -857.317855 7.499101 BFGS: 29 15:15:17 -858.324734 7.571891 BFGS: 30 15:15:18 -859.329158 7.644556 BFGS: 31 15:15:18 -860.330425 7.716966 BFGS: 32 15:15:18 -861.327903 7.789026 BFGS: 33 15:15:19 -862.320999 7.860639 BFGS: 34 15:15:19 -863.309194 7.931721 BFGS: 35 15:15:20 -864.292171 8.002984 BFGS: 36 15:15:20 -865.270617 8.072969 BFGS: 37 15:15:21 -866.243190 8.146378 BFGS: 38 15:15:21 -867.209930 8.214308 BFGS: 39 15:15:21 -868.170084 8.281633 BFGS: 40 15:15:22 -869.123459 8.348077 BFGS: 41 15:15:22 -870.070365 8.413649 BFGS: 42 15:15:23 -871.011009 8.478322 BFGS: 43 15:15:23 -871.945689 8.542102 BFGS: 44 15:15:23 -872.874742 8.604996 BFGS: 45 15:15:24 -873.798557 8.667024 BFGS: 46 15:15:24 -874.717564 8.728213 BFGS: 47 15:15:25 -875.632235 8.788593 BFGS: 48 15:15:25 -876.543071 8.848203 BFGS: 49 15:15:26 -877.450600 8.907081 BFGS: 50 15:15:26 -878.355368 8.965272 BFGS: 51 15:15:27 -879.257932 9.022821 BFGS: 52 15:15:27 -880.158860 9.079773 BFGS: 53 15:15:28 -881.058720 9.136177 BFGS: 54 15:15:28 -881.958081 9.192077 BFGS: 55 15:15:29 -882.857510 9.247522 BFGS: 56 15:15:29 -883.757573 9.306216 BFGS: 57 15:15:30 -884.661526 9.361414 BFGS: 58 15:15:30 -885.567166 9.416143 BFGS: 59 15:15:31 -886.474699 9.473935 BFGS: 60 15:15:31 -887.386109 9.528286 BFGS: 61 15:15:31 -888.308874 9.585778 BFGS: 62 15:15:32 -889.237150 9.640385 BFGS: 63 15:15:32 -890.169662 9.694847 BFGS: 64 15:15:33 -891.105585 9.750929 BFGS: 65 15:15:33 -892.051915 9.805544 BFGS: 66 15:15:34 -893.002521 9.859826 BFGS: 67 15:15:34 -893.958431 9.913924 BFGS: 68 15:15:35 -894.920430 9.967906 BFGS: 69 15:15:35 -895.889444 10.021844 BFGS: 70 15:15:35 -896.866440 10.075795 BFGS: 71 15:15:36 -897.852476 10.129812 BFGS: 72 15:15:36 -898.848715 10.183945 BFGS: 73 15:15:37 -899.856472 10.238236 BFGS: 74 15:15:37 -900.877265 10.292720 BFGS: 75 15:15:38 -901.912891 10.347429 BFGS: 76 15:15:38 -902.965984 10.405690 BFGS: 77 15:15:38 -904.040040 10.461797 BFGS: 78 15:15:39 -905.141044 10.513171 BFGS: 79 15:15:39 -906.266971 10.569147 BFGS: 80 15:15:40 -907.427876 10.625125 BFGS: 81 15:15:40 -908.633538 10.680960 BFGS: 82 15:15:41 -909.899171 10.740689 BFGS: 83 15:15:41 -911.247040 10.795435 BFGS: 84 15:15:41 -912.710199 10.848419 BFGS: 85 15:15:42 -914.346275 10.898701 BFGS: 86 15:15:42 -916.245760 10.944966 BFGS: 87 15:15:43 -918.548611 10.985216 BFGS: 88 15:15:43 -921.467812 11.015056 BFGS: 89 15:15:44 -925.339005 11.027919 BFGS: 90 15:15:44 -930.561165 10.981579 BFGS: 91 15:15:45 -937.214779 10.798798 BFGS: 92 15:15:45 -943.452273 10.435467 BFGS: 93 15:15:45 -947.890978 10.116895 BFGS: 94 15:15:46 -951.586380 9.926255 BFGS: 95 15:15:46 -954.868036 9.924981 BFGS: 96 15:15:47 -957.935778 10.031244 BFGS: 97 15:15:47 -960.898621 10.134082 BFGS: 98 15:15:48 -963.817319 10.235856 BFGS: 99 15:15:48 -966.716161 10.344646 BFGS: 100 15:15:48 -969.612313 10.448651 BFGS: 101 15:15:49 -972.520062 10.555121 BFGS: 102 15:15:50 -975.443326 10.664470 BFGS: 103 15:15:50 -978.376240 10.820234 BFGS: 104 15:15:50 -981.305993 11.005203 BFGS: 105 15:15:51 -984.206406 11.189752 BFGS: 106 15:15:51 -987.070420 11.373723 BFGS: 107 15:15:52 -989.887733 11.792535 BFGS: 108 15:15:52 -992.714298 12.616442 BFGS: 109 15:15:53 -995.550326 13.484057 BFGS: 110 15:15:53 -998.376561 14.377772 BFGS: 111 15:15:54 -1001.175169 15.275446 BFGS: 112 15:15:54 -1003.943706 16.163025 BFGS: 113 15:15:55 -1006.665781 17.016322 BFGS: 114 15:15:55 -1009.312892 17.805787 BFGS: 115 15:15:56 -1011.873763 18.512800 BFGS: 116 15:15:56 -1014.330086 19.122639 BFGS: 117 15:15:56 -1016.669918 19.631367 BFGS: 118 15:15:57 -1018.882873 20.044337 BFGS: 119 15:15:57 -1020.960378 20.373107 BFGS: 120 15:15:58 -1022.917467 20.634255 BFGS: 121 15:15:58 -1024.772253 20.842303 BFGS: 122 15:15:59 -1026.542636 21.008651 BFGS: 123 15:15:59 -1028.244854 21.141931 BFGS: 124 15:16:00 -1029.893771 21.248665 BFGS: 125 15:16:00 -1031.509685 21.336414 BFGS: 126 15:16:01 -1033.093428 21.404715 BFGS: 127 15:16:01 -1034.655172 21.457726 BFGS: 128 15:16:02 -1036.203791 21.497963 BFGS: 129 15:16:02 -1037.747379 21.527220 BFGS: 130 15:16:03 -1039.293524 21.546827 BFGS: 131 15:16:03 -1040.849523 21.557767 BFGS: 132 15:16:04 -1042.422557 21.560742 BFGS: 133 15:16:04 -1044.019851 21.556226 BFGS: 134 15:16:05 -1045.648817 21.544493 BFGS: 135 15:16:05 -1047.317198 21.525651 BFGS: 136 15:16:06 -1049.033199 21.499652 BFGS: 137 15:16:06 -1050.805763 21.466300 BFGS: 138 15:16:06 -1052.649571 21.432278 BFGS: 139 15:16:07 -1054.575690 21.388787 BFGS: 140 15:16:07 -1056.590408 21.338302 BFGS: 141 15:16:08 -1058.705739 21.271824 BFGS: 142 15:16:08 -1060.935447 21.193648 BFGS: 143 15:16:09 -1063.294839 21.103249 BFGS: 144 15:16:09 -1065.801561 20.999267 BFGS: 145 15:16:10 -1068.476591 20.880130 BFGS: 146 15:16:10 -1071.356939 20.752597 BFGS: 147 15:16:11 -1074.477349 20.599908 BFGS: 148 15:16:11 -1077.878972 20.433188 BFGS: 149 15:16:12 -1081.644168 20.249862 BFGS: 150 15:16:12 -1085.933306 20.071776 BFGS: 151 15:16:12 -1091.116898 19.976385 BFGS: 152 15:16:13 -1098.025758 20.314021 BFGS: 153 15:16:13 -1102.713954 20.790536 BFGS: 154 15:16:14 -1114.758489 23.167566 BFGS: 155 15:16:14 -1126.257226 25.897229 BFGS: 156 15:16:15 -1137.448639 28.982193 BFGS: 157 15:16:15 -1145.609322 31.376818 BFGS: 158 15:16:16 -1152.205177 33.287425 BFGS: 159 15:16:16 -1158.232748 34.978039 BFGS: 160 15:16:17 -1163.929449 36.544576 BFGS: 161 15:16:17 -1169.376290 38.022390 BFGS: 162 15:16:18 -1174.638043 39.436618 BFGS: 163 15:16:18 -1179.754090 40.814736 BFGS: 164 15:16:19 -1184.773515 42.184548 BFGS: 165 15:16:19 -1189.745488 43.573598 BFGS: 166 15:16:19 -1194.713062 45.007474 BFGS: 167 15:16:20 -1199.702692 46.502547 BFGS: 168 15:16:21 -1204.706999 48.055964 BFGS: 169 15:16:21 -1209.633168 49.621739 BFGS: 170 15:16:22 -1214.319337 51.116500 BFGS: 171 15:16:22 -1218.723908 52.497852 BFGS: 172 15:16:23 -1222.875522 53.762088 BFGS: 173 15:16:23 -1226.847376 54.911164 BFGS: 174 15:16:24 -1230.652157 55.914541 BFGS: 175 15:16:24 -1234.339356 56.786664 BFGS: 176 15:16:25 -1237.957012 57.558066 BFGS: 177 15:16:25 -1241.573154 58.255686 BFGS: 178 15:16:26 -1245.257171 58.876116 BFGS: 179 15:16:27 -1249.084587 59.378721 BFGS: 180 15:16:27 -1253.052160 59.667423 BFGS: 181 15:16:28 -1257.029856 59.634097 BFGS: 182 15:16:28 -1260.900542 59.297127 BFGS: 183 15:16:29 -1264.717923 58.665974 BFGS: 184 15:16:29 -1268.522909 57.820499 BFGS: 185 15:16:29 -1272.502193 56.630838 BFGS: 186 15:16:30 -1276.625207 55.376159 BFGS: 187 15:16:30 -1281.251946 53.457951 BFGS: 188 15:16:31 -1285.783395 52.188777 BFGS: 189 15:16:31 -1291.707442 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-3779.081971 18.977385 BFGS: 1803 15:32:08 -3780.230141 18.830380 BFGS: 1804 15:32:09 -3781.357776 18.682589 BFGS: 1805 15:32:10 -3782.454382 18.529653 BFGS: 1806 15:32:11 -3783.531622 18.374646 BFGS: 1807 15:32:11 -3784.581743 18.214852 BFGS: 1808 15:32:12 -3785.614853 18.052466 BFGS: 1809 15:32:13 -3786.623404 17.886232 BFGS: 1810 15:32:14 -3787.615507 17.717641 BFGS: 1811 15:32:14 -3788.587303 17.545297 BFGS: 1812 15:32:15 -3789.543907 17.370605 BFGS: 1813 15:32:16 -3790.481913 17.192277 BFGS: 1814 15:32:17 -3791.405884 17.008984 BFGS: 1815 15:32:17 -3792.311218 16.824295 BFGS: 1816 15:32:18 -3793.202835 16.636763 BFGS: 1817 15:32:19 -3794.078964 16.444324 BFGS: 1818 15:32:20 -3794.941433 16.248949 BFGS: 1819 15:32:20 -3795.789679 16.051629 BFGS: 1820 15:32:21 -3796.623880 15.850981 BFGS: 1821 15:32:22 -3797.444064 15.646797 BFGS: 1822 15:32:23 -3798.250452 15.439097 BFGS: 1823 15:32:23 -3799.042911 15.227740 BFGS: 1824 15:32:24 -3799.821473 15.012680 BFGS: 1825 15:32:25 -3800.586118 14.801308 BFGS: 1826 15:32:26 -3801.335431 14.577898 BFGS: 1827 15:32:26 -3802.072930 14.351621 BFGS: 1828 15:32:27 -3802.793566 14.120717 BFGS: 1829 15:32:28 -3803.501394 14.007060 BFGS: 1830 15:32:29 -3804.192487 13.877771 BFGS: 1831 15:32:29 -3804.870074 13.728856 BFGS: 1832 15:32:30 -3805.531221 13.558518 BFGS: 1833 15:32:31 -3806.178659 13.365317 BFGS: 1834 15:32:32 -3806.809710 13.153676 BFGS: 1835 15:32:32 -3807.427099 12.920583 BFGS: 1836 15:32:33 -3808.029882 12.666701 BFGS: 1837 15:32:34 -3808.622925 12.394672 BFGS: 1838 15:32:35 -3809.200267 12.102725 BFGS: 1839 15:32:36 -3809.768276 11.850266 BFGS: 1840 15:32:36 -3810.322920 11.929364 BFGS: 1841 15:32:37 -3810.868843 12.007728 BFGS: 1842 15:32:38 -3811.403309 12.086790 BFGS: 1843 15:32:39 -3811.929463 12.165434 BFGS: 1844 15:32:39 -3812.445442 12.244597 BFGS: 1845 15:32:40 -3812.953202 12.323573 BFGS: 1846 15:32:41 -3813.451569 12.402934 BFGS: 1847 15:32:42 -3813.941121 12.482754 BFGS: 1848 15:32:42 -3814.422146 12.562193 BFGS: 1849 15:32:43 -3814.894393 12.641653 BFGS: 1850 15:32:44 -3815.357742 12.721548 BFGS: 1851 15:32:45 -3815.812473 12.799445 BFGS: 1852 15:32:45 -3816.258703 12.878526 BFGS: 1853 15:32:46 -3816.695072 12.957683 BFGS: 1854 15:32:47 -3817.123741 13.036125 BFGS: 1855 15:32:48 -3817.543125 13.113560 BFGS: 1856 15:32:48 -3817.954362 13.191910 BFGS: 1857 15:32:49 -3818.358182 13.269275 BFGS: 1858 15:32:50 -3818.752942 13.346394 BFGS: 1859 15:32:51 -3819.140752 13.422371 BFGS: 1860 15:32:51 -3819.519480 13.497693 BFGS: 1861 15:32:52 -3819.890754 13.571741 BFGS: 1862 15:32:53 -3820.253760 13.644865 BFGS: 1863 15:32:54 -3820.609260 13.716631 BFGS: 1864 15:32:54 -3820.956968 13.787204 BFGS: 1865 15:32:55 -3821.297371 13.856315 BFGS: 1866 15:32:56 -3821.630227 13.922677 BFGS: 1867 15:32:57 -3821.955032 13.989615 BFGS: 1868 15:32:57 -3822.274082 14.053864 BFGS: 1869 15:32:58 -3822.585159 14.116996 BFGS: 1870 15:32:59 -3822.889896 14.178215 BFGS: 1871 15:33:00 -3823.187404 14.237950 BFGS: 1872 15:33:01 -3823.478780 14.295776 BFGS: 1873 15:33:01 -3823.762778 14.351102 BFGS: 1874 15:33:02 -3824.041009 14.404255 BFGS: 1875 15:33:03 -3824.312095 14.454475 BFGS: 1876 15:33:04 -3824.577154 14.503233 BFGS: 1877 15:33:04 -3824.835744 14.548997 BFGS: 1878 15:33:05 -3825.087452 14.592156 BFGS: 1879 15:33:06 -3825.333824 14.631222 BFGS: 1880 15:33:07 -3825.573757 14.668822 BFGS: 1881 15:33:07 -3825.807413 14.703576 BFGS: 1882 15:33:08 -3826.035249 14.735032 BFGS: 1883 15:33:09 -3826.257258 14.763522 BFGS: 1884 15:33:10 -3826.473748 14.788601 BFGS: 1885 15:33:10 -3826.684818 14.810356 BFGS: 1886 15:33:11 -3826.890742 14.828494 BFGS: 1887 15:33:12 -3827.091713 14.842973 BFGS: 1888 15:33:13 -3827.288036 14.853531 BFGS: 1889 15:33:13 -3827.480201 14.860826 BFGS: 1890 15:33:14 -3827.667971 14.862380 BFGS: 1891 15:33:15 -3827.852288 14.860393 BFGS: 1892 15:33:16 -3828.033940 14.851573 BFGS: 1893 15:33:16 -3828.213058 14.838761 BFGS: 1894 15:33:17 -3828.391394 14.818038 BFGS: 1895 15:33:18 -3828.569620 14.790304 BFGS: 1896 15:33:19 -3828.750640 14.751902 BFGS: 1897 15:33:19 -3828.937626 14.701271 BFGS: 1898 15:33:20 -3829.137851 14.630432 BFGS: 1899 15:33:21 -3829.365585 14.527317 BFGS: 1900 15:33:22 -3829.665807 14.342470 BFGS: 1901 15:33:22 -3830.075046 14.009439 BFGS: 1902 15:33:23 -3830.464912 13.726263 BFGS: 1903 15:33:24 -3830.749563 13.557426 BFGS: 1904 15:33:25 -3830.999819 13.419586 BFGS: 1905 15:33:25 -3831.238272 13.293977 BFGS: 1906 15:33:26 -3831.467489 13.168743 BFGS: 1907 15:33:27 -3831.691345 13.042987 BFGS: 1908 15:33:28 -3831.901512 12.916313 BFGS: 1909 15:33:28 -3832.097747 12.791176 BFGS: 1910 15:33:29 -3832.280267 12.664900 BFGS: 1911 15:33:30 -3832.449568 12.538826 BFGS: 1912 15:33:31 -3832.605823 12.411235 BFGS: 1913 15:33:31 -3832.749477 12.282788 BFGS: 1914 15:33:32 -3832.881026 12.151829 BFGS: 1915 15:33:33 -3833.000962 12.018088 BFGS: 1916 15:33:34 -3833.110428 11.881005 BFGS: 1917 15:33:34 -3833.211280 11.738966 BFGS: 1918 15:33:35 -3833.306824 11.592010 BFGS: 1919 15:33:36 -3833.400595 11.438576 BFGS: 1920 15:33:37 -3833.498596 11.280631 BFGS: 1921 15:33:38 -3833.607661 11.115733 BFGS: 1922 15:33:38 -3833.736754 10.947068 BFGS: 1923 15:33:39 -3833.896475 10.770971 BFGS: 1924 15:33:40 -3834.098722 10.593171 BFGS: 1925 15:33:41 -3834.359482 10.406913 BFGS: 1926 15:33:42 -3834.700296 10.221410 BFGS: 1927 15:33:42 -3835.143936 10.029072 BFGS: 1928 15:33:43 -3835.709134 9.848357 BFGS: 1929 15:33:44 -3836.395220 9.677141 BFGS: 1930 15:33:45 -3837.224459 9.529583 BFGS: 1931 15:33:45 -3838.212895 9.388352 BFGS: 1932 15:33:46 -3839.374751 9.264724 BFGS: 1933 15:33:47 -3840.712119 9.135432 BFGS: 1934 15:33:48 -3842.213388 9.007284 BFGS: 1935 15:33:48 -3843.865884 8.858382 BFGS: 1936 15:33:49 -3845.642124 8.692968 BFGS: 1937 15:33:50 -3847.510106 8.493614 BFGS: 1938 15:33:51 -3849.435977 8.266679 BFGS: 1939 15:33:51 -3851.398684 7.994298 BFGS: 1940 15:33:52 -3853.371841 7.685231 BFGS: 1941 15:33:53 -3855.315572 7.327879 BFGS: 1942 15:33:54 -3857.194508 6.927063 BFGS: 1943 15:33:55 -3858.978589 6.456268 BFGS: 1944 15:33:55 -3860.642556 5.925953 BFGS: 1945 15:33:56 -3862.031049 5.309839 BFGS: 1946 15:33:57 -3862.515499 5.172380 BFGS: 1947 15:33:58 -3862.923276 5.136463 BFGS: 1948 15:33:58 -3863.267941 5.259352 BFGS: 1949 15:33:59 -3863.536060 5.324815 BFGS: 1950 15:34:00 -3863.757910 5.470722 BFGS: 1951 15:34:01 -3863.917218 5.530940 BFGS: 1952 15:34:01 -3864.042833 5.587661 BFGS: 1953 15:34:02 -3864.143395 5.577479 BFGS: 1954 15:34:03 -3864.237200 5.509265 BFGS: 1955 15:34:03 -3864.338507 5.361832 BFGS: 1956 15:34:04 -3864.440331 5.181158 BFGS: 1957 15:34:05 -3864.537070 4.975464 BFGS: 1958 15:34:06 -3864.623995 4.747283 BFGS: 1959 15:34:06 -3864.693208 4.521432 BFGS: 1960 15:34:07 -3864.749071 4.320259 BFGS: 1961 15:34:08 -3864.825912 4.146270 BFGS: 1962 15:34:09 -3864.926675 4.028958 BFGS: 1963 15:34:09 -3864.994798 4.081080 BFGS: 1964 15:34:10 -3865.050525 4.166509 BFGS: 1965 15:34:11 -3865.089649 4.273249 BFGS: 1966 15:34:11 -3865.115911 4.335074 BFGS: 1967 15:34:12 -3865.129602 4.357257 BFGS: 1968 15:34:13 -3865.137141 4.339699 BFGS: 1969 15:34:14 -3865.141738 4.311619 BFGS: 1970 15:34:14 -3865.144573 4.278204 BFGS: 1971 15:34:15 -3865.147154 4.236606 BFGS: 1972 15:34:16 -3865.148857 4.206925 BFGS: 1973 15:34:17 -3865.150240 4.185385 BFGS: 1974 15:34:18 -3865.150930 4.179366 BFGS: 1975 15:34:18 -3865.151439 4.176853 BFGS: 1976 15:34:19 -3865.151622 4.173802 BFGS: 1977 15:34:20 -3865.152026 4.162158 BFGS: 1978 15:34:21 -3865.152097 4.156543 BFGS: 1979 15:34:21 -3865.152201 4.148082 BFGS: 1980 15:34:22 -3865.152358 4.139909 BFGS: 1981 15:34:23 -3865.152823 4.124251 BFGS: 1982 15:34:23 -3865.153948 4.100887 BFGS: 1983 15:34:24 -3865.156942 4.061899 BFGS: 1984 15:34:25 -3865.164621 3.998992 BFGS: 1985 15:34:26 -3865.184607 3.893635 BFGS: 1986 15:34:26 -3865.235946 3.714666 BFGS: 1987 15:34:27 -3865.362671 3.760417 BFGS: 1988 15:34:28 -3865.537493 3.773700 BFGS: 1989 15:34:29 -3865.764691 3.704151 BFGS: 1990 15:34:29 -3866.030418 3.564302 BFGS: 1991 15:34:30 -3866.335008 3.355575 BFGS: 1992 15:34:31 -3866.666552 3.175178 BFGS: 1993 15:34:32 -3867.008627 3.136735 BFGS: 1994 15:34:32 -3867.347167 3.068218 BFGS: 1995 15:34:33 -3867.666500 2.969975 BFGS: 1996 15:34:34 -3867.951325 2.841987 BFGS: 1997 15:34:35 -3868.186768 2.681896 BFGS: 1998 15:34:36 -3868.361771 2.788662 BFGS: 1999 15:34:36 -3868.472167 3.060224 BFGS: 2000 15:34:37 -3868.519619 3.146257 BFGS: 2001 15:34:38 -3868.554498 3.185778 BFGS: 2002 15:34:39 -3868.563346 3.165311 BFGS: 2003 15:34:39 -3868.587703 3.040401 BFGS: 2004 15:34:40 -3868.597188 3.000836 BFGS: 2005 15:34:41 -3868.641307 2.842697 BFGS: 2006 15:34:41 -3868.708010 2.645534 BFGS: 2007 15:34:42 -3868.833303 2.333446 BFGS: 2008 15:34:43 -3868.986499 2.011109 BFGS: 2009 15:34:44 -3869.122934 1.764888 BFGS: 2010 15:34:44 -3869.250590 1.585408 BFGS: 2011 15:34:45 -3869.371693 1.508101 BFGS: 2012 15:34:46 -3869.484472 1.418502 BFGS: 2013 15:34:47 -3869.588008 1.322360 BFGS: 2014 15:34:47 -3869.681614 1.222269 BFGS: 2015 15:34:48 -3869.765047 1.118142 BFGS: 2016 15:34:49 -3869.836899 1.020477 BFGS: 2017 15:34:49 -3869.899227 0.919937 BFGS: 2018 15:34:50 -3869.950500 0.823017 BFGS: 2019 15:34:51 -3869.991920 0.760294 BFGS: 2020 15:34:52 -3870.023015 0.826090 BFGS: 2021 15:34:52 -3870.043815 0.894077 BFGS: 2022 15:34:53 -3870.055138 0.959349 BFGS: 2023 15:34:54 -3870.057392 1.002055 BFGS: 2024 15:34:55 -3870.057491 0.997968 BFGS: 2025 15:34:55 -3870.057836 0.972660 BFGS: 2026 15:34:56 -3870.058056 0.956430 BFGS: 2027 15:34:57 -3870.058690 0.921761 BFGS: 2028 15:34:57 -3870.059856 0.880162 BFGS: 2029 15:34:58 -3870.062977 0.807347 BFGS: 2030 15:34:59 -3870.070486 0.688994 BFGS: 2031 15:35:00 -3870.088573 0.488227 BFGS: 2032 15:35:00 -3870.119777 0.431388 BFGS: 2033 15:35:01 -3870.154055 0.420810 BFGS: 2034 15:35:02 -3870.190098 0.363852 BFGS: 2035 15:35:02 -3870.223586 0.295713 BFGS: 2036 15:35:03 -3870.245906 0.159374 BFGS: 2037 15:35:04 -3870.249766 0.050110 BFGS: 2038 15:35:05 -3870.250040 0.016846 BFGS: 2039 15:35:05 -3870.250084 0.001032 BFGS: 2040 15:35:06 -3870.250084 0.000266 BFGS: 2041 15:35:07 -3870.250084 0.000142 BFGS: 2042 15:35:08 -3870.250084 0.000041 BFGS: 2043 15:35:08 -3870.250084 0.000006 BFGS: 2044 15:35:09 -3870.250084 0.000002 BFGS: 2045 15:35:10 -3870.250084 0.000000 BFGS: 2046 15:35:11 -3870.250084 0.000000 BFGS: 2047 15:35:11 -3870.250084 0.000000 BFGS: 2048 15:35:12 -3870.250084 0.000000 Minimization converged after 2048 steps. Maximum force component: 1.2358874544799504e-08 eV/Angstrom Maximum stress component: 4.754822198496018e-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 = [[0.62756474 0.62756474 0.67319628] [0.37243526 0.37243526 0.67319628] [0.37243526 0.62756474 0.32680372] [0.62756474 0.37243526 0.32680372] [0.62243526 0.62243526 0.57680372] [0.87756474 0.87756474 0.57680372] [0.87756474 0.62243526 0.92319628] [0.62243526 0.87756474 0.92319628] [0.62756474 0.12756474 0.17319628] [0.37243526 0.87243526 0.17319628] [0.37243526 0.12756474 0.82680372] [0.62756474 0.87243526 0.82680372] [0.62243526 0.12243526 0.07680372] [0.87756474 0.37756474 0.07680372] [0.87756474 0.12243526 0.42319628] [0.62243526 0.37756474 0.42319628] [0.12756474 0.62756474 0.17319628] [0.87243526 0.37243526 0.17319628] [0.87243526 0.62756474 0.82680372] [0.12756474 0.37243526 0.82680372] [0.12243526 0.62243526 0.07680372] [0.37756474 0.87756474 0.07680372] [0.37756474 0.62243526 0.42319628] [0.12243526 0.87756474 0.42319628] [0.12756474 0.12756474 0.67319628] [0.87243526 0.87243526 0.67319628] [0.87243526 0.12756474 0.32680372] [0.12756474 0.87243526 0.32680372] [0.12243526 0.12243526 0.57680372] [0.37756474 0.37756474 0.57680372] [0.37756474 0.12243526 0.92319628] [0.12243526 0.37756474 0.92319628] [0.63839505 0.13839505 0.97564949] [0.36160495 0.86160495 0.97564949] [0.36160495 0.13839505 0.02435051] [0.63839505 0.86160495 0.02435051] [0.61160495 0.11160495 0.27435051] [0.88839505 0.38839505 0.27435051] [0.88839505 0.11160495 0.22564949] [0.61160495 0.38839505 0.22564949] [0.63839505 0.63839505 0.47564949] [0.36160495 0.36160495 0.47564949] [0.36160495 0.63839505 0.52435051] [0.63839505 0.36160495 0.52435051] [0.61160495 0.61160495 0.77435051] [0.88839505 0.88839505 0.77435051] [0.88839505 0.61160495 0.72564949] [0.61160495 0.88839505 0.72564949] [0.13839505 0.13839505 0.47564949] [0.86160495 0.86160495 0.47564949] [0.86160495 0.13839505 0.52435051] [0.13839505 0.86160495 0.52435051] [0.11160495 0.11160495 0.77435051] [0.38839505 0.38839505 0.77435051] [0.38839505 0.11160495 0.72564949] [0.11160495 0.38839505 0.72564949] [0.13839505 0.63839505 0.97564949] [0.86160495 0.36160495 0.97564949] [0.86160495 0.63839505 0.02435051] [0.13839505 0.36160495 0.02435051] [0.11160495 0.61160495 0.27435051] [0.38839505 0.88839505 0.27435051] [0.38839505 0.61160495 0.22564949] [0.11160495 0.88839505 0.22564949] [0.6065827 0.3934173 0.12686758] [0.3934173 0.6065827 0.12686758] [0.3934173 0.3934173 0.87313242] [0.6065827 0.6065827 0.87313242] [0.6434173 0.8565827 0.12313242] [0.8565827 0.6434173 0.12313242] [0.8565827 0.8565827 0.37686758] [0.6434173 0.6434173 0.37686758] [0.6065827 0.8934173 0.62686758] [0.3934173 0.1065827 0.62686758] [0.3934173 0.8934173 0.37313242] [0.6065827 0.1065827 0.37313242] [0.6434173 0.3565827 0.62313242] [0.8565827 0.1434173 0.62313242] [0.8565827 0.3565827 0.87686758] [0.6434173 0.1434173 0.87686758] [0.1065827 0.3934173 0.62686758] [0.8934173 0.6065827 0.62686758] [0.8934173 0.3934173 0.37313242] [0.1065827 0.6065827 0.37313242] [0.1434173 0.8565827 0.62313242] [0.3565827 0.6434173 0.62313242] [0.3565827 0.8565827 0.87686758] [0.1434173 0.6434173 0.87686758] [0.1065827 0.8934173 0.12686758] [0.8934173 0.1065827 0.12686758] [0.8934173 0.8934173 0.87313242] [0.1065827 0.1065827 0.87313242] [0.1434173 0.3565827 0.12313242] [0.3565827 0.1434173 0.12313242] [0.3565827 0.3565827 0.37686758] [0.1434173 0.1434173 0.37686758] [0.60895662 0.39104338 0.03299592] [0.39104338 0.60895662 0.03299592] [0.39104338 0.39104338 0.96700408] [0.60895662 0.60895662 0.96700408] [0.64104338 0.85895662 0.21700408] [0.85895662 0.64104338 0.21700408] [0.85895662 0.85895662 0.28299592] [0.64104338 0.64104338 0.28299592] [0.60895662 0.89104338 0.53299592] [0.39104338 0.10895662 0.53299592] [0.39104338 0.89104338 0.46700408] [0.60895662 0.10895662 0.46700408] [0.64104338 0.35895662 0.71700408] [0.85895662 0.14104338 0.71700408] [0.85895662 0.35895662 0.78299592] [0.64104338 0.14104338 0.78299592] [0.10895662 0.39104338 0.53299592] [0.89104338 0.60895662 0.53299592] [0.89104338 0.39104338 0.46700408] [0.10895662 0.60895662 0.46700408] [0.14104338 0.85895662 0.71700408] [0.35895662 0.64104338 0.71700408] [0.35895662 0.85895662 0.78299592] [0.14104338 0.64104338 0.78299592] [0.10895662 0.89104338 0.03299592] [0.89104338 0.10895662 0.03299592] [0.89104338 0.89104338 0.96700408] [0.10895662 0.10895662 0.96700408] [0.14104338 0.35895662 0.21700408] [0.35895662 0.14104338 0.21700408] [0.35895662 0.35895662 0.28299592] [0.14104338 0.14104338 0.28299592]] cellpar = Cell([6.440650087097237, 6.440650087233502, 21.49956588709967]) forces = [[ 1.23588745e-08 -8.86110178e-09 6.22140586e-09] [-1.23588745e-08 8.86110178e-09 6.22140586e-09] [-1.23588745e-08 -8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 8.86110178e-09 -6.22140586e-09] [-1.23588745e-08 8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 -8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 8.86110178e-09 6.22140586e-09] [-1.23588745e-08 -8.86110178e-09 6.22140586e-09] [ 1.23588745e-08 -8.86110178e-09 6.22140586e-09] [-1.23588745e-08 8.86110178e-09 6.22140586e-09] [-1.23588745e-08 -8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 8.86110178e-09 -6.22140586e-09] [-1.23588745e-08 8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 -8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 8.86110178e-09 6.22140586e-09] [-1.23588745e-08 -8.86110178e-09 6.22140586e-09] [ 1.23588745e-08 -8.86110178e-09 6.22140586e-09] [-1.23588745e-08 8.86110178e-09 6.22140586e-09] [-1.23588745e-08 -8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 8.86110178e-09 -6.22140586e-09] [-1.23588745e-08 8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 -8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 8.86110178e-09 6.22140586e-09] [-1.23588745e-08 -8.86110178e-09 6.22140586e-09] [ 1.23588745e-08 -8.86110178e-09 6.22140586e-09] [-1.23588745e-08 8.86110178e-09 6.22140586e-09] [-1.23588745e-08 -8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 8.86110178e-09 -6.22140586e-09] [-1.23588745e-08 8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 -8.86110178e-09 -6.22140586e-09] [ 1.23588745e-08 8.86110178e-09 6.22140586e-09] [-1.23588745e-08 -8.86110178e-09 6.22140586e-09] [-1.83973159e-09 1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 -1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 1.07241613e-08 3.92434424e-09] [-1.83973159e-09 -1.07241613e-08 3.92434424e-09] [ 1.83973159e-09 -1.07241613e-08 3.92434424e-09] [-1.83973159e-09 1.07241613e-08 3.92434424e-09] [-1.83973159e-09 -1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 1.07241613e-08 -3.92434424e-09] [-1.83973159e-09 1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 -1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 1.07241613e-08 3.92434424e-09] [-1.83973159e-09 -1.07241613e-08 3.92434424e-09] [ 1.83973159e-09 -1.07241613e-08 3.92434424e-09] [-1.83973159e-09 1.07241613e-08 3.92434424e-09] [-1.83973159e-09 -1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 1.07241613e-08 -3.92434424e-09] [-1.83973159e-09 1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 -1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 1.07241613e-08 3.92434424e-09] [-1.83973159e-09 -1.07241613e-08 3.92434424e-09] [ 1.83973159e-09 -1.07241613e-08 3.92434424e-09] [-1.83973159e-09 1.07241613e-08 3.92434424e-09] [-1.83973159e-09 -1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 1.07241613e-08 -3.92434424e-09] [-1.83973159e-09 1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 -1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 1.07241613e-08 3.92434424e-09] [-1.83973159e-09 -1.07241613e-08 3.92434424e-09] [ 1.83973159e-09 -1.07241613e-08 3.92434424e-09] [-1.83973159e-09 1.07241613e-08 3.92434424e-09] [-1.83973159e-09 -1.07241613e-08 -3.92434424e-09] [ 1.83973159e-09 1.07241613e-08 -3.92434424e-09] [-4.07444704e-10 5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 -5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 5.79307790e-09 1.56212147e-09] [-4.07444704e-10 -5.79307790e-09 1.56212147e-09] [ 4.07444704e-10 -5.79307790e-09 1.56212147e-09] [-4.07444704e-10 5.79307790e-09 1.56212147e-09] [-4.07444704e-10 -5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 5.79307790e-09 -1.56212147e-09] [-4.07444704e-10 5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 -5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 5.79307790e-09 1.56212147e-09] [-4.07444704e-10 -5.79307790e-09 1.56212147e-09] [ 4.07444704e-10 -5.79307790e-09 1.56212147e-09] [-4.07444704e-10 5.79307790e-09 1.56212147e-09] [-4.07444704e-10 -5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 5.79307790e-09 -1.56212147e-09] [-4.07444704e-10 5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 -5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 5.79307790e-09 1.56212147e-09] [-4.07444704e-10 -5.79307790e-09 1.56212147e-09] [ 4.07444704e-10 -5.79307790e-09 1.56212147e-09] [-4.07444704e-10 5.79307790e-09 1.56212147e-09] [-4.07444704e-10 -5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 5.79307790e-09 -1.56212147e-09] [-4.07444704e-10 5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 -5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 5.79307790e-09 1.56212147e-09] [-4.07444704e-10 -5.79307790e-09 1.56212147e-09] [ 4.07444704e-10 -5.79307790e-09 1.56212147e-09] [-4.07444704e-10 5.79307790e-09 1.56212147e-09] [-4.07444704e-10 -5.79307790e-09 -1.56212147e-09] [ 4.07444704e-10 5.79307790e-09 -1.56212147e-09] [-1.85720329e-09 -1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 -1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 1.16662660e-08 -2.77767835e-09] [ 1.85720329e-09 1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 -1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 -1.16662660e-08 2.77767835e-09] [-1.85720329e-09 -1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 -1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 1.16662660e-08 -2.77767835e-09] [ 1.85720329e-09 1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 -1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 -1.16662660e-08 2.77767835e-09] [-1.85720329e-09 -1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 -1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 1.16662660e-08 -2.77767835e-09] [ 1.85720329e-09 1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 -1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 -1.16662660e-08 2.77767835e-09] [-1.85720329e-09 -1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 -1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 1.16662660e-08 -2.77767835e-09] [ 1.85720329e-09 1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 -1.16662660e-08 -2.77767835e-09] [-1.85720329e-09 1.16662660e-08 2.77767835e-09] [ 1.85720329e-09 -1.16662660e-08 2.77767835e-09]] stress = [4.75482220e-10 3.56885399e-10 4.43489211e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -30.236328784718694 =============================================== ==== 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 15:36:05 -1898.396794 217.133095 BFGS: 1 15:36:06 -1912.548162 215.607995 BFGS: 2 15:36:07 -1923.851753 214.069624 BFGS: 3 15:36:07 -1934.463732 212.532669 BFGS: 4 15:36:08 -1945.173026 210.999867 BFGS: 5 15:36:09 -1956.038910 209.481485 BFGS: 6 15:36:10 -1966.982397 207.975910 BFGS: 7 15:36:11 -1977.725895 206.482357 BFGS: 8 15:36:11 -1988.392668 204.991196 BFGS: 9 15:36:12 -1999.060969 203.512447 BFGS: 10 15:36:13 -2009.775228 202.044528 BFGS: 11 15:36:14 -2020.516930 200.593640 BFGS: 12 15:36:15 -2031.221825 199.149664 BFGS: 13 15:36:15 -2041.684449 197.708252 BFGS: 14 15:36:16 -2051.949722 196.276211 BFGS: 15 15:36:17 -2062.176236 194.851615 BFGS: 16 15:36:18 -2072.417537 193.434428 BFGS: 17 15:36:19 -2082.675141 192.026228 BFGS: 18 15:36:19 -2092.898731 190.631480 BFGS: 19 15:36:20 -2102.976875 189.249596 BFGS: 20 15:36:21 -2113.085544 187.878587 BFGS: 21 15:36:22 -2123.144928 186.513106 BFGS: 22 15:36:22 -2133.029996 185.151616 BFGS: 23 15:36:23 -2142.798349 183.797725 BFGS: 24 15:36:24 -2152.525969 182.450665 BFGS: 25 15:36:25 -2162.287895 181.115798 BFGS: 26 15:36:26 -2172.081420 179.797003 BFGS: 27 15:36:26 -2181.826720 178.483881 BFGS: 28 15:36:27 -2191.509326 177.182043 BFGS: 29 15:36:28 -2201.028043 175.880815 BFGS: 30 15:36:29 -2210.394430 174.586123 BFGS: 31 15:36:30 -2219.618967 173.298166 BFGS: 32 15:36:30 -2228.733714 172.020349 BFGS: 33 15:36:31 -2237.754462 170.749979 BFGS: 34 15:36:32 -2246.694978 169.488456 BFGS: 35 15:36:33 -2255.558111 168.230341 BFGS: 36 15:36:34 -2264.353841 166.980009 BFGS: 37 15:36:34 -2273.084396 165.737388 BFGS: 38 15:36:35 -2281.750130 164.502444 BFGS: 39 15:36:36 -2290.352955 163.275146 BFGS: 40 15:36:37 -2298.893181 162.055447 BFGS: 41 15:36:38 -2307.371686 160.845341 BFGS: 42 15:36:38 -2315.785657 159.640670 BFGS: 43 15:36:39 -2324.145291 158.443548 BFGS: 44 15:36:40 -2332.440333 157.253788 BFGS: 45 15:36:41 -2340.676289 156.071401 BFGS: 46 15:36:42 -2348.851046 154.896315 BFGS: 47 15:36:42 -2356.966282 153.729715 BFGS: 48 15:36:43 -2365.021940 152.569113 BFGS: 49 15:36:44 -2373.018381 151.416432 BFGS: 50 15:36:45 -2380.956613 150.273042 BFGS: 51 15:36:45 -2388.834352 149.136733 BFGS: 52 15:36:46 -2396.653814 148.004517 BFGS: 53 15:36:47 -2404.415635 146.881282 BFGS: 54 15:36:48 -2412.120856 145.763045 BFGS: 55 15:36:49 -2419.769278 144.651693 BFGS: 56 15:36:49 -2427.359931 143.548188 BFGS: 57 15:36:50 -2434.894315 142.450508 BFGS: 58 15:36:51 -2442.372723 141.359606 BFGS: 59 15:36:52 -2449.794603 140.278278 BFGS: 60 15:36:53 -2457.160381 139.200774 BFGS: 61 15:36:53 -2464.472657 138.129941 BFGS: 62 15:36:54 -2471.728627 137.065698 BFGS: 63 15:36:55 -2478.930692 136.008025 BFGS: 64 15:36:56 -2486.078398 134.965384 BFGS: 65 15:36:57 -2493.171786 133.926482 BFGS: 66 15:36:57 -2500.212742 132.893606 BFGS: 67 15:36:58 -2507.201210 131.864150 BFGS: 68 15:36:59 -2514.138260 130.838668 BFGS: 69 15:37:00 -2521.022642 129.820258 BFGS: 70 15:37:00 -2527.851225 128.807319 BFGS: 71 15:37:01 -2534.630894 127.800724 BFGS: 72 15:37:02 -2541.359346 126.800331 BFGS: 73 15:37:03 -2548.036655 125.806113 BFGS: 74 15:37:04 -2554.663427 124.818034 BFGS: 75 15:37:04 -2561.239855 123.836055 BFGS: 76 15:37:05 -2567.766371 122.860140 BFGS: 77 15:37:06 -2574.243294 121.890252 BFGS: 78 15:37:07 -2580.671000 120.926356 BFGS: 79 15:37:08 -2587.049838 119.968415 BFGS: 80 15:37:08 -2593.380168 119.016394 BFGS: 81 15:37:09 -2599.662499 118.076021 BFGS: 82 15:37:10 -2605.895077 117.135663 BFGS: 83 15:37:11 -2612.080932 116.201147 BFGS: 84 15:37:11 -2618.220529 115.272427 BFGS: 85 15:37:12 -2624.313488 114.349457 BFGS: 86 15:37:13 -2630.360371 113.436288 BFGS: 87 15:37:14 -2636.359947 112.524667 BFGS: 88 15:37:15 -2642.315987 111.618751 BFGS: 89 15:37:15 -2648.225750 110.721299 BFGS: 90 15:37:16 -2654.089450 109.826523 BFGS: 91 15:37:17 -2659.909363 108.937309 BFGS: 92 15:37:18 -2665.685275 108.053610 BFGS: 93 15:37:19 -2671.417455 107.175394 BFGS: 94 15:37:19 -2677.106146 106.302627 BFGS: 95 15:37:20 -2682.751649 105.435276 BFGS: 96 15:37:21 -2688.354305 104.573987 BFGS: 97 15:37:22 -2693.914638 103.717391 BFGS: 98 15:37:22 -2699.433480 102.866120 BFGS: 99 15:37:23 -2704.910126 102.020135 BFGS: 100 15:37:24 -2710.345130 101.179405 BFGS: 101 15:37:25 -2715.738835 100.343901 BFGS: 102 15:37:26 -2721.091642 99.513593 BFGS: 103 15:37:26 -2726.403889 98.688449 BFGS: 104 15:37:27 -2731.675928 97.868441 BFGS: 105 15:37:28 -2736.908102 97.053539 BFGS: 106 15:37:29 -2742.100755 96.243712 BFGS: 107 15:37:29 -2747.254230 95.438933 BFGS: 108 15:37:30 -2752.368872 94.639171 BFGS: 109 15:37:31 -2757.445025 93.844397 BFGS: 110 15:37:32 -2762.483033 93.054584 BFGS: 111 15:37:33 -2767.483348 92.273203 BFGS: 112 15:37:33 -2772.441859 91.493158 BFGS: 113 15:37:34 -2777.366059 90.718015 BFGS: 114 15:37:35 -2782.253975 89.949623 BFGS: 115 15:37:36 -2787.107974 89.184294 BFGS: 116 15:37:36 -2791.925268 88.428138 BFGS: 117 15:37:37 -2796.701615 87.672085 BFGS: 118 15:37:38 -2801.445980 86.920931 BFGS: 119 15:37:39 -2806.156107 86.174485 BFGS: 120 15:37:40 -2810.832028 85.432734 BFGS: 121 15:37:40 -2815.474010 84.698427 BFGS: 122 15:37:41 -2820.081015 83.965917 BFGS: 123 15:37:42 -2824.657208 83.242124 BFGS: 124 15:37:43 -2829.195101 82.518778 BFGS: 125 15:37:43 -2833.703588 81.800068 BFGS: 126 15:37:44 -2838.180390 81.085897 BFGS: 127 15:37:45 -2842.625712 80.380232 BFGS: 128 15:37:46 -2847.040029 79.676031 BFGS: 129 15:37:47 -2851.420860 78.975272 BFGS: 130 15:37:47 -2855.772939 78.284270 BFGS: 131 15:37:48 -2860.093785 77.592388 BFGS: 132 15:37:49 -2864.387296 76.907692 BFGS: 133 15:37:50 -2868.646494 76.224526 BFGS: 134 15:37:50 -2872.880275 75.545772 BFGS: 135 15:37:51 -2877.085557 74.875339 BFGS: 136 15:37:52 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2.301240 BFGS: 781 15:47:00 -4114.197745 2.615782 BFGS: 782 15:47:01 -4115.751345 2.992025 BFGS: 783 15:47:02 -4117.738397 3.419865 BFGS: 784 15:47:03 -4120.480266 3.925851 BFGS: 785 15:47:04 -4124.126432 4.461864 BFGS: 786 15:47:05 -4129.372760 5.043730 BFGS: 787 15:47:06 -4133.647682 5.355754 BFGS: 788 15:47:07 -4136.573979 5.416815 BFGS: 789 15:47:08 -4138.388543 5.414228 BFGS: 790 15:47:09 -4139.824256 5.371821 BFGS: 791 15:47:10 -4141.086695 5.303697 BFGS: 792 15:47:11 -4142.232911 5.206582 BFGS: 793 15:47:12 -4143.294011 5.079490 BFGS: 794 15:47:13 -4144.281834 4.923007 BFGS: 795 15:47:14 -4145.206729 4.729622 BFGS: 796 15:47:15 -4146.075236 4.506117 BFGS: 797 15:47:16 -4146.882132 4.234177 BFGS: 798 15:47:17 -4147.628773 3.915314 BFGS: 799 15:47:19 -4148.305836 3.540209 BFGS: 800 15:47:20 -4148.911535 3.092847 BFGS: 801 15:47:21 -4149.430695 2.560556 BFGS: 802 15:47:22 -4149.853551 1.906251 BFGS: 803 15:47:23 -4150.130243 1.106987 BFGS: 804 15:47:24 -4150.220298 0.565082 BFGS: 805 15:47:25 -4150.257175 0.300725 BFGS: 806 15:47:26 -4150.278448 0.086563 BFGS: 807 15:47:27 -4150.279916 0.075655 BFGS: 808 15:47:28 -4150.280437 0.057955 BFGS: 809 15:47:29 -4150.280607 0.040630 BFGS: 810 15:47:30 -4150.280803 0.010529 BFGS: 811 15:47:31 -4150.280825 0.004955 BFGS: 812 15:47:32 -4150.280828 0.001181 BFGS: 813 15:47:34 -4150.280828 0.000751 BFGS: 814 15:47:35 -4150.280829 0.000220 BFGS: 815 15:47:36 -4150.280829 0.000042 BFGS: 816 15:47:37 -4150.280829 0.000006 BFGS: 817 15:47:38 -4150.280829 0.000002 BFGS: 818 15:47:39 -4150.280829 0.000001 BFGS: 819 15:47:40 -4150.280829 0.000000 BFGS: 820 15:47:41 -4150.280829 0.000000 BFGS: 821 15:47:42 -4150.280829 0.000000 BFGS: 822 15:47:43 -4150.280829 0.000000 Minimization converged after 822 steps. Maximum force component: 4.288639224153064e-09 eV/Angstrom Maximum stress component: 2.0593424620340549e-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 = [[0.56026367 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([14.373534286843798, 2.0626088148799258, 28.07840934221799]) forces = [[ 5.00844192e-10 -2.32584028e-09 3.40743397e-09] [-5.00844192e-10 2.32584028e-09 3.40743397e-09] [-5.00844192e-10 -2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 2.32584028e-09 -3.40743397e-09] [-5.00844192e-10 2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 -2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 2.32584028e-09 3.40743397e-09] [-5.00844192e-10 -2.32584028e-09 3.40743397e-09] [ 5.00844192e-10 -2.32584028e-09 3.40743397e-09] [-5.00844192e-10 2.32584028e-09 3.40743397e-09] [-5.00844192e-10 -2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 2.32584028e-09 -3.40743397e-09] [-5.00844192e-10 2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 -2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 2.32584028e-09 3.40743397e-09] [-5.00844192e-10 -2.32584028e-09 3.40743397e-09] [ 5.00844192e-10 -2.32584028e-09 3.40743397e-09] [-5.00844192e-10 2.32584028e-09 3.40743397e-09] [-5.00844192e-10 -2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 2.32584028e-09 -3.40743397e-09] [-5.00844192e-10 2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 -2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 2.32584028e-09 3.40743397e-09] [-5.00844192e-10 -2.32584028e-09 3.40743397e-09] [ 5.00844192e-10 -2.32584028e-09 3.40743397e-09] [-5.00844192e-10 2.32584028e-09 3.40743397e-09] [-5.00844192e-10 -2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 2.32584028e-09 -3.40743397e-09] [-5.00844192e-10 2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 -2.32584028e-09 -3.40743397e-09] [ 5.00844192e-10 2.32584028e-09 3.40743397e-09] [-5.00844192e-10 -2.32584028e-09 3.40743397e-09] [-1.14668195e-09 6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 -6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 6.22847208e-10 8.25450476e-10] [-1.14668195e-09 -6.22847208e-10 8.25450476e-10] [ 1.14668195e-09 -6.22847208e-10 8.25450476e-10] [-1.14668195e-09 6.22847208e-10 8.25450476e-10] [-1.14668195e-09 -6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 6.22847208e-10 -8.25450476e-10] [-1.14668195e-09 6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 -6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 6.22847208e-10 8.25450476e-10] [-1.14668195e-09 -6.22847208e-10 8.25450476e-10] [ 1.14668195e-09 -6.22847208e-10 8.25450476e-10] [-1.14668195e-09 6.22847208e-10 8.25450476e-10] [-1.14668195e-09 -6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 6.22847208e-10 -8.25450476e-10] [-1.14668195e-09 6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 -6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 6.22847208e-10 8.25450476e-10] [-1.14668195e-09 -6.22847208e-10 8.25450476e-10] [ 1.14668195e-09 -6.22847208e-10 8.25450476e-10] [-1.14668195e-09 6.22847208e-10 8.25450476e-10] [-1.14668195e-09 -6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 6.22847208e-10 -8.25450476e-10] [-1.14668195e-09 6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 -6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 6.22847208e-10 8.25450476e-10] [-1.14668195e-09 -6.22847208e-10 8.25450476e-10] [ 1.14668195e-09 -6.22847208e-10 8.25450476e-10] [-1.14668195e-09 6.22847208e-10 8.25450476e-10] [-1.14668195e-09 -6.22847208e-10 -8.25450476e-10] [ 1.14668195e-09 6.22847208e-10 -8.25450476e-10] [-4.28863922e-09 6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 -6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 -6.56122311e-10 -2.15225882e-09] [ 4.28863922e-09 -6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 -6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 6.56122311e-10 2.15225882e-09] [-4.28863922e-09 6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 -6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 -6.56122311e-10 -2.15225882e-09] [ 4.28863922e-09 -6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 -6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 6.56122311e-10 2.15225882e-09] [-4.28863922e-09 6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 -6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 -6.56122311e-10 -2.15225882e-09] [ 4.28863922e-09 -6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 -6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 6.56122311e-10 2.15225882e-09] [-4.28863922e-09 6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 -6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 -6.56122311e-10 -2.15225882e-09] [ 4.28863922e-09 -6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 6.56122311e-10 -2.15225882e-09] [-4.28863922e-09 -6.56122311e-10 2.15225882e-09] [ 4.28863922e-09 6.56122311e-10 2.15225882e-09] [ 2.04670543e-10 3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 -3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 -3.06478779e-10 6.07908324e-10] [-2.04670543e-10 -3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 -3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 3.06478779e-10 -6.07908324e-10] [ 2.04670543e-10 3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 -3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 -3.06478779e-10 6.07908324e-10] [-2.04670543e-10 -3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 -3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 3.06478779e-10 -6.07908324e-10] [ 2.04670543e-10 3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 -3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 -3.06478779e-10 6.07908324e-10] [-2.04670543e-10 -3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 -3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 3.06478779e-10 -6.07908324e-10] [ 2.04670543e-10 3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 -3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 -3.06478779e-10 6.07908324e-10] [-2.04670543e-10 -3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 3.06478779e-10 6.07908324e-10] [ 2.04670543e-10 -3.06478779e-10 -6.07908324e-10] [-2.04670543e-10 3.06478779e-10 -6.07908324e-10]] stress = [-1.07878784e-10 -2.05934246e-10 -1.06424749e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -32.42406897279881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] 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_tI64_142_2g. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. 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_tI64_141_4h. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3