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 13:48:53 -778.598346 23.9491 BFGS: 1 13:48:54 -852.451508 14.6610 BFGS: 2 13:48:55 -855.707373 14.6737 BFGS: 3 13:48:55 -857.964986 14.6929 BFGS: 4 13:48:55 -859.814700 14.7128 BFGS: 5 13:48:55 -861.431760 14.7372 BFGS: 6 13:48:56 -862.906427 14.7598 BFGS: 7 13:48:56 -864.291544 14.7831 BFGS: 8 13:48:56 -865.616619 14.8069 BFGS: 9 13:48:56 -866.899280 14.8309 BFGS: 10 13:48:56 -868.150453 14.8584 BFGS: 11 13:48:56 -869.377341 14.8829 BFGS: 12 13:48:56 -870.585702 14.9076 BFGS: 13 13:48:56 -871.779948 14.9325 BFGS: 14 13:48:57 -872.963452 14.9575 BFGS: 15 13:48:57 -874.138934 14.9827 BFGS: 16 13:48:57 -875.308494 15.0079 BFGS: 17 13:48:57 -876.473879 15.0332 BFGS: 18 13:48:57 -877.636426 15.0586 BFGS: 19 13:48:57 -878.797265 15.0841 BFGS: 20 13:48:57 -879.957250 15.1096 BFGS: 21 13:48:57 -881.117425 15.1372 BFGS: 22 13:48:57 -882.279081 15.1628 BFGS: 23 13:48:57 -883.441475 15.1884 BFGS: 24 13:48:58 -884.605462 15.2194 BFGS: 25 13:48:58 -885.770855 15.2452 BFGS: 26 13:48:58 -886.939186 15.2710 BFGS: 27 13:48:58 -888.111641 15.2969 BFGS: 28 13:48:58 -889.289782 15.3230 BFGS: 29 13:48:58 -890.477393 15.3491 BFGS: 30 13:48:58 -891.675892 15.3806 BFGS: 31 13:48:58 -892.888581 15.4069 BFGS: 32 13:48:59 -894.121211 15.4335 BFGS: 33 13:48:59 -895.381330 15.4602 BFGS: 34 13:48:59 -896.678333 15.4872 BFGS: 35 13:48:59 -898.020339 15.5146 BFGS: 36 13:48:59 -899.406507 15.5423 BFGS: 37 13:49:00 -900.825761 15.5702 BFGS: 38 13:49:00 -902.270818 15.5983 BFGS: 39 13:49:00 -903.741458 15.6267 BFGS: 40 13:49:00 -905.239124 15.6564 BFGS: 41 13:49:01 -906.764726 15.6853 BFGS: 42 13:49:01 -908.321132 15.7144 BFGS: 43 13:49:02 -909.909038 15.7437 BFGS: 44 13:49:02 -911.530456 15.7731 BFGS: 45 13:49:03 -913.184058 15.8000 BFGS: 46 13:49:04 -914.874449 15.8303 BFGS: 47 13:49:04 -916.605869 15.8609 BFGS: 48 13:49:05 -918.378442 15.8923 BFGS: 49 13:49:05 -920.192917 15.9283 BFGS: 50 13:49:05 -922.052420 15.9601 BFGS: 51 13:49:06 -923.964151 15.9906 BFGS: 52 13:49:06 -925.923698 16.0232 BFGS: 53 13:49:06 -927.940461 16.0563 BFGS: 54 13:49:07 -930.013780 16.0899 BFGS: 55 13:49:07 -932.147082 16.1263 BFGS: 56 13:49:07 -934.339579 16.1610 BFGS: 57 13:49:08 -936.604105 16.1963 BFGS: 58 13:49:08 -938.938734 16.2322 BFGS: 59 13:49:09 -941.347603 16.2688 BFGS: 60 13:49:09 -943.834908 16.3060 BFGS: 61 13:49:10 -946.405359 16.3424 BFGS: 62 13:49:12 -949.057500 16.3828 BFGS: 63 13:49:14 -951.796523 16.4223 BFGS: 64 13:49:15 -954.648079 16.4628 BFGS: 65 13:49:16 -957.602533 16.5041 BFGS: 66 13:49:17 -960.667111 16.5463 BFGS: 67 13:49:18 -963.838801 16.5895 BFGS: 68 13:49:19 -967.141879 16.6338 BFGS: 69 13:49:21 -970.574589 16.6793 BFGS: 70 13:49:22 -974.145271 16.7249 BFGS: 71 13:49:23 -977.856032 16.7728 BFGS: 72 13:49:25 -981.727831 16.8257 BFGS: 73 13:49:26 -985.752432 16.8763 BFGS: 74 13:49:27 -989.952496 16.9283 BFGS: 75 13:49:27 -994.333577 16.9818 BFGS: 76 13:49:28 -998.928908 17.0371 BFGS: 77 13:49:29 -1003.729562 17.0941 BFGS: 78 13:49:29 -1008.750494 17.1530 BFGS: 79 13:49:30 -1014.005272 17.2138 BFGS: 80 13:49:30 -1019.510174 17.2766 BFGS: 81 13:49:30 -1025.258600 17.3414 BFGS: 82 13:49:30 -1031.315875 17.4132 BFGS: 83 13:49:30 -1037.625756 17.4825 BFGS: 84 13:49:30 -1044.307495 17.5548 BFGS: 85 13:49:31 -1051.326503 17.6356 BFGS: 86 13:49:31 -1058.703703 17.7134 BFGS: 87 13:49:31 -1066.483803 17.7944 BFGS: 88 13:49:31 -1074.663380 17.8786 BFGS: 89 13:49:32 -1083.335530 17.9666 BFGS: 90 13:49:32 -1092.506126 18.0600 BFGS: 91 13:49:32 -1102.162521 18.1557 BFGS: 92 13:49:32 -1112.483030 18.2568 BFGS: 93 13:49:33 -1123.445557 18.3632 BFGS: 94 13:49:33 -1135.090102 18.4763 BFGS: 95 13:49:33 -1147.381890 18.5951 BFGS: 96 13:49:34 -1160.194908 18.7169 BFGS: 97 13:49:34 -1173.118533 18.8472 BFGS: 98 13:49:34 -1185.133313 18.9749 BFGS: 99 13:49:35 -1195.523673 19.0852 BFGS: 100 13:49:35 -1211.200197 19.2195 BFGS: 101 13:49:36 -1219.896767 19.3256 BFGS: 102 13:49:36 -1228.864102 19.4224 BFGS: 103 13:49:37 -1236.346778 19.5015 BFGS: 104 13:49:37 -1240.933295 19.5549 BFGS: 105 13:49:38 -1243.906240 19.5951 BFGS: 106 13:49:39 -1246.221806 19.6305 BFGS: 107 13:49:39 -1248.249195 19.6649 BFGS: 108 13:49:40 -1250.136098 19.6976 BFGS: 109 13:49:41 -1251.948689 19.7567 BFGS: 110 13:49:41 -1253.850530 19.7896 BFGS: 111 13:49:42 -1255.942380 19.8238 BFGS: 112 13:49:42 -1258.322086 19.8598 BFGS: 113 13:49:43 -1261.186519 19.9037 BFGS: 114 13:49:43 -1264.948044 19.9472 BFGS: 115 13:49:44 -1270.338107 20.0013 BFGS: 116 13:49:44 -1277.223889 20.0705 BFGS: 117 13:49:44 -1285.591889 20.1425 BFGS: 118 13:49:45 -1293.997580 20.2183 BFGS: 119 13:49:45 -1302.215704 20.2921 BFGS: 120 13:49:45 -1310.256469 20.3652 BFGS: 121 13:49:45 -1318.234935 20.4355 BFGS: 122 13:49:45 -1326.279336 20.5071 BFGS: 123 13:49:46 -1334.483305 20.5727 BFGS: 124 13:49:46 -1342.925168 20.6300 BFGS: 125 13:49:47 -1351.673023 20.6785 BFGS: 126 13:49:47 -1360.792933 20.7139 BFGS: 127 13:49:47 -1370.344925 20.7323 BFGS: 128 13:49:48 -1380.370532 20.7283 BFGS: 129 13:49:48 -1390.882546 20.6948 BFGS: 130 13:49:48 -1401.890978 20.6129 BFGS: 131 13:49:48 -1413.329849 20.4777 BFGS: 132 13:49:48 -1425.140946 20.2758 BFGS: 133 13:49:49 -1437.173883 19.9975 BFGS: 134 13:49:49 -1448.415912 19.6721 BFGS: 135 13:49:49 -1458.651479 21.0465 BFGS: 136 13:49:49 -1467.991436 22.1554 BFGS: 137 13:49:50 -1476.735874 23.0225 BFGS: 138 13:49:50 -1485.051653 23.6670 BFGS: 139 13:49:50 -1492.121625 24.0286 BFGS: 140 13:49:50 -1497.541418 24.1521 BFGS: 141 13:49:51 -1502.476545 24.1859 BFGS: 142 13:49:51 -1507.381948 24.2294 BFGS: 143 13:49:51 -1512.300976 24.2762 BFGS: 144 13:49:51 -1517.197404 24.3238 BFGS: 145 13:49:51 -1522.026429 24.3536 BFGS: 146 13:49:52 -1526.785180 24.3591 BFGS: 147 13:49:52 -1531.483699 24.3360 BFGS: 148 13:49:53 -1536.137324 24.2836 BFGS: 149 13:49:54 -1540.793599 24.2053 BFGS: 150 13:49:54 -1545.489038 24.1011 BFGS: 151 13:49:55 -1550.278488 23.9769 BFGS: 152 13:49:55 -1555.211882 23.8397 BFGS: 153 13:49:57 -1560.196330 23.7054 BFGS: 154 13:49:57 -1565.290658 23.5697 BFGS: 155 13:49:58 -1570.736061 23.4480 BFGS: 156 13:49:58 -1576.968416 23.3704 BFGS: 157 13:49:59 -1584.500363 23.4552 BFGS: 158 13:50:00 -1591.500874 24.2732 BFGS: 159 13:50:00 -1597.508976 26.0667 BFGS: 160 13:50:01 -1602.850410 27.5365 BFGS: 161 13:50:03 -1608.161860 29.0395 BFGS: 162 13:50:04 -1613.233528 30.3202 BFGS: 163 13:50:06 -1618.457210 31.7279 BFGS: 164 13:50:08 -1623.672506 33.0708 BFGS: 165 13:50:09 -1629.003968 34.4738 BFGS: 166 13:50:10 -1634.356217 35.8712 BFGS: 167 13:50:12 -1639.747382 37.2916 BFGS: 168 13:50:13 -1645.161917 38.7229 BFGS: 169 13:50:14 -1650.647743 40.1883 BFGS: 170 13:50:15 -1656.221458 41.6851 BFGS: 171 13:50:15 -1661.926117 43.2196 BFGS: 172 13:50:16 -1667.794077 44.7841 BFGS: 173 13:50:16 -1673.706144 46.2938 BFGS: 174 13:50:18 -1679.428685 47.6408 BFGS: 175 13:50:19 -1684.948296 48.7955 BFGS: 176 13:50:20 -1690.264923 49.7736 BFGS: 177 13:50:21 -1695.467798 50.5684 BFGS: 178 13:50:22 -1700.512838 51.2306 BFGS: 179 13:50:23 -1705.525541 51.6986 BFGS: 180 13:50:23 -1710.246182 52.0952 BFGS: 181 13:50:24 -1714.773216 52.2975 BFGS: 182 13:50:24 -1719.142917 52.5039 BFGS: 183 13:50:25 -1723.396156 52.5123 BFGS: 184 13:50:26 -1727.427237 52.5814 BFGS: 185 13:50:26 -1731.795356 52.3896 BFGS: 186 13:50:27 -1735.362748 52.3532 BFGS: 187 13:50:28 -1740.454564 51.8858 BFGS: 188 13:50:29 -1744.521989 51.6632 BFGS: 189 13:50:29 -1750.446041 51.0222 BFGS: 190 13:50:30 -1756.595058 50.4229 BFGS: 191 13:50:32 -1763.335816 49.6800 BFGS: 192 13:50:34 -1770.740682 48.7475 BFGS: 193 13:50:34 -1778.797004 47.6034 BFGS: 194 13:50:35 -1787.508911 46.2365 BFGS: 195 13:50:35 -1796.814821 44.6511 BFGS: 196 13:50:36 -1806.679564 42.8661 BFGS: 197 13:50:37 -1817.083652 40.9023 BFGS: 198 13:50:38 -1827.984129 38.8132 BFGS: 199 13:50:38 -1839.437199 36.6251 BFGS: 200 13:50:39 -1851.531343 34.3703 BFGS: 201 13:50:40 -1864.451146 32.0632 BFGS: 202 13:50:41 -1878.438958 29.7190 BFGS: 203 13:50:42 -1894.287906 27.2596 BFGS: 204 13:50:43 -1911.834356 24.7738 BFGS: 205 13:50:44 -1926.315297 22.8978 BFGS: 206 13:50:44 -1937.786491 21.5156 BFGS: 207 13:50:45 -1948.005842 20.3480 BFGS: 208 13:50:46 -1957.500695 19.2938 BFGS: 209 13:50:47 -1968.402691 18.0954 BFGS: 210 13:50:48 -1985.792264 16.1512 BFGS: 211 13:50:49 -1995.206322 14.9626 BFGS: 212 13:50:50 -2002.608904 14.0075 BFGS: 213 13:50:51 -2008.066535 13.7301 BFGS: 214 13:50:52 -2013.485073 14.2312 BFGS: 215 13:50:53 -2017.619725 15.0457 BFGS: 216 13:50:53 -2022.923382 15.1433 BFGS: 217 13:50:54 -2026.207948 15.8550 BFGS: 218 13:50:56 -2030.434492 16.1606 BFGS: 219 13:50:57 -2033.308446 16.4355 BFGS: 220 13:50:59 -2036.346662 16.9314 BFGS: 221 13:51:00 -2038.861296 16.8791 BFGS: 222 13:51:00 -2041.294630 17.2665 BFGS: 223 13:51:01 -2043.573689 17.1855 BFGS: 224 13:51:02 -2045.651697 17.3258 BFGS: 225 13:51:02 -2047.629019 17.2904 BFGS: 226 13:51:03 -2049.460486 17.3028 BFGS: 227 13:51:04 -2051.206778 17.2677 BFGS: 228 13:51:04 -2052.867484 17.2342 BFGS: 229 13:51:04 -2054.465035 17.1875 BFGS: 230 13:51:04 -2056.007254 17.1368 BFGS: 231 13:51:05 -2057.504297 17.0819 BFGS: 232 13:51:05 -2058.964486 17.0247 BFGS: 233 13:51:05 -2060.393532 16.9647 BFGS: 234 13:51:06 -2061.794997 16.9047 BFGS: 235 13:51:06 -2063.170427 16.8433 BFGS: 236 13:51:07 -2064.511415 16.7845 BFGS: 237 13:51:07 -2065.826491 16.7244 BFGS: 238 13:51:07 -2067.119669 16.6666 BFGS: 239 13:51:08 -2068.392917 16.6089 BFGS: 240 13:51:08 -2069.648902 16.5522 BFGS: 241 13:51:09 -2070.889542 16.4963 BFGS: 242 13:51:09 -2072.116647 16.4412 BFGS: 243 13:51:11 -2073.331705 16.3870 BFGS: 244 13:51:12 -2074.536034 16.3336 BFGS: 245 13:51:13 -2075.730766 16.2809 BFGS: 246 13:51:14 -2076.916893 16.2866 BFGS: 247 13:51:15 -2078.095285 16.3080 BFGS: 248 13:51:16 -2079.266708 16.3287 BFGS: 249 13:51:16 -2080.431979 16.3500 BFGS: 250 13:51:17 -2081.590107 16.3693 BFGS: 251 13:51:18 -2082.742912 16.3882 BFGS: 252 13:51:18 -2083.891447 16.4108 BFGS: 253 13:51:18 -2085.032611 16.4289 BFGS: 254 13:51:19 -2086.168810 16.4527 BFGS: 255 13:51:19 -2087.297526 16.4691 BFGS: 256 13:51:20 -2088.422588 16.4857 BFGS: 257 13:51:20 -2089.546180 16.5018 BFGS: 258 13:51:20 -2090.667632 16.5176 BFGS: 259 13:51:20 -2091.787610 16.5395 BFGS: 260 13:51:21 -2092.901078 16.5546 BFGS: 261 13:51:21 -2094.013234 16.5693 BFGS: 262 13:51:22 -2095.124714 16.5838 BFGS: 263 13:51:22 -2096.235426 16.5982 BFGS: 264 13:51:22 -2097.345632 16.6123 BFGS: 265 13:51:23 -2098.455421 16.6262 BFGS: 266 13:51:24 -2099.564944 16.6399 BFGS: 267 13:51:24 -2100.674312 16.6535 BFGS: 268 13:51:25 -2101.783643 16.6668 BFGS: 269 13:51:25 -2102.893045 16.6800 BFGS: 270 13:51:26 -2104.002624 16.6930 BFGS: 271 13:51:26 -2105.112481 16.7059 BFGS: 272 13:51:27 -2106.222718 16.7186 BFGS: 273 13:51:27 -2107.333433 16.7311 BFGS: 274 13:51:27 -2108.444721 16.7434 BFGS: 275 13:51:28 -2109.556678 16.7556 BFGS: 276 13:51:28 -2110.669399 16.7676 BFGS: 277 13:51:28 -2111.782979 16.7794 BFGS: 278 13:51:29 -2112.897596 16.7890 BFGS: 279 13:51:29 -2114.016900 16.8000 BFGS: 280 13:51:29 -2115.136412 16.8116 BFGS: 281 13:51:30 -2116.257816 16.8225 BFGS: 282 13:51:30 -2117.380358 16.8332 BFGS: 283 13:51:30 -2118.503950 16.8441 BFGS: 284 13:51:30 -2119.629615 16.8549 BFGS: 285 13:51:31 -2120.756577 16.8655 BFGS: 286 13:51:31 -2121.885322 16.8760 BFGS: 287 13:51:31 -2123.015747 16.8862 BFGS: 288 13:51:31 -2124.148062 16.8964 BFGS: 289 13:51:32 -2125.282326 16.9063 BFGS: 290 13:51:32 -2126.418680 16.9160 BFGS: 291 13:51:33 -2127.557226 16.9256 BFGS: 292 13:51:33 -2128.698094 16.9350 BFGS: 293 13:51:33 -2129.841405 16.9441 BFGS: 294 13:51:34 -2130.985612 16.9531 BFGS: 295 13:51:34 -2132.127116 16.9619 BFGS: 296 13:51:35 -2133.265894 16.9704 BFGS: 297 13:51:35 -2134.401928 16.9787 BFGS: 298 13:51:36 -2135.535193 16.9867 BFGS: 299 13:51:36 -2136.665666 16.9945 BFGS: 300 13:51:37 -2137.793323 17.0021 BFGS: 301 13:51:38 -2138.918139 17.0094 BFGS: 302 13:51:38 -2140.040086 17.0165 BFGS: 303 13:51:38 -2141.159138 17.0233 BFGS: 304 13:51:39 -2142.275266 17.0299 BFGS: 305 13:51:39 -2143.388444 17.0363 BFGS: 306 13:51:40 -2144.498642 17.0424 BFGS: 307 13:51:40 -2145.605831 17.0483 BFGS: 308 13:51:42 -2146.709982 17.0539 BFGS: 309 13:51:43 -2147.811067 17.0593 BFGS: 310 13:51:44 -2148.909056 17.0644 BFGS: 311 13:51:45 -2150.003920 17.0692 BFGS: 312 13:51:45 -2151.095977 17.0803 BFGS: 313 13:51:45 -2152.185945 17.0844 BFGS: 314 13:51:46 -2153.273615 17.0884 BFGS: 315 13:51:47 -2154.357754 17.0920 BFGS: 316 13:51:47 -2155.438801 17.0955 BFGS: 317 13:51:48 -2156.516526 17.0987 BFGS: 318 13:51:49 -2157.590993 17.1017 BFGS: 319 13:51:49 -2158.662125 17.1044 BFGS: 320 13:51:50 -2159.729915 17.1068 BFGS: 321 13:51:50 -2160.794323 17.1090 BFGS: 322 13:51:50 -2161.855329 17.1109 BFGS: 323 13:51:51 -2162.912905 17.1125 BFGS: 324 13:51:52 -2163.967032 17.1138 BFGS: 325 13:51:52 -2165.017690 17.1148 BFGS: 326 13:51:53 -2166.064864 17.1156 BFGS: 327 13:51:53 -2167.108542 17.1160 BFGS: 328 13:51:54 -2168.148714 17.1161 BFGS: 329 13:51:54 -2169.185376 17.1160 BFGS: 330 13:51:55 -2170.218524 17.1155 BFGS: 331 13:51:56 -2171.248162 17.1147 BFGS: 332 13:51:57 -2172.274293 17.1136 BFGS: 333 13:51:57 -2173.296928 17.1122 BFGS: 334 13:51:58 -2174.316081 17.1104 BFGS: 335 13:51:59 -2175.331768 17.1083 BFGS: 336 13:52:00 -2176.344011 17.1058 BFGS: 337 13:52:00 -2177.352868 17.1050 BFGS: 338 13:52:01 -2178.357745 17.1012 BFGS: 339 13:52:02 -2179.359558 17.0994 BFGS: 340 13:52:03 -2180.357204 17.0953 BFGS: 341 13:52:03 -2181.351153 17.0971 BFGS: 342 13:52:04 -2182.341073 17.0916 BFGS: 343 13:52:04 -2183.329090 17.0869 BFGS: 344 13:52:04 -2184.313446 17.0815 BFGS: 345 13:52:05 -2185.295231 17.0758 BFGS: 346 13:52:05 -2186.273956 17.0696 BFGS: 347 13:52:05 -2187.249947 17.0631 BFGS: 348 13:52:06 -2188.223141 17.0561 BFGS: 349 13:52:06 -2189.193850 17.0528 BFGS: 350 13:52:08 -2190.162518 17.0451 BFGS: 351 13:52:09 -2191.126794 17.0368 BFGS: 352 13:52:09 -2192.088802 17.0283 BFGS: 353 13:52:10 -2193.048319 17.0191 BFGS: 354 13:52:11 -2194.005482 17.0097 BFGS: 355 13:52:12 -2194.960399 16.9996 BFGS: 356 13:52:13 -2195.913145 16.9892 BFGS: 357 13:52:13 -2196.863833 16.9782 BFGS: 358 13:52:14 -2197.812548 16.9668 BFGS: 359 13:52:15 -2198.759392 16.9549 BFGS: 360 13:52:15 -2199.704456 16.9425 BFGS: 361 13:52:16 -2200.647839 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7.3123 BFGS: 1734 14:05:31 -3039.704615 7.3864 BFGS: 1735 14:05:31 -3039.937872 7.4621 BFGS: 1736 14:05:32 -3040.171705 7.5357 BFGS: 1737 14:05:33 -3040.407689 7.6118 BFGS: 1738 14:05:33 -3040.643226 7.6878 BFGS: 1739 14:05:34 -3040.877681 7.7607 BFGS: 1740 14:05:34 -3041.112258 7.8376 BFGS: 1741 14:05:35 -3041.347026 7.9157 BFGS: 1742 14:05:36 -3041.582525 7.9917 BFGS: 1743 14:05:36 -3041.818348 8.0678 BFGS: 1744 14:05:37 -3042.055876 8.1438 BFGS: 1745 14:05:38 -3042.293204 8.2198 BFGS: 1746 14:05:38 -3042.530558 8.2959 BFGS: 1747 14:05:39 -3042.768051 8.3721 BFGS: 1748 14:05:40 -3043.005770 8.4484 BFGS: 1749 14:05:41 -3043.243778 8.5246 BFGS: 1750 14:05:42 -3043.482122 8.6010 BFGS: 1751 14:05:43 -3043.720843 8.6773 BFGS: 1752 14:05:44 -3043.959974 8.7559 BFGS: 1753 14:05:44 -3044.201410 8.8311 BFGS: 1754 14:05:45 -3044.442606 8.9073 BFGS: 1755 14:05:46 -3044.684014 8.9836 BFGS: 1756 14:05:47 -3044.925721 9.0600 BFGS: 1757 14:05:47 -3045.167825 9.1363 BFGS: 1758 14:05:48 -3045.410381 9.2127 BFGS: 1759 14:05:49 -3045.653442 9.2891 BFGS: 1760 14:05:50 -3045.897044 9.3655 BFGS: 1761 14:05:51 -3046.141221 9.4419 BFGS: 1762 14:05:51 -3046.386000 9.5182 BFGS: 1763 14:05:52 -3046.631408 9.5946 BFGS: 1764 14:05:53 -3046.877506 9.6710 BFGS: 1765 14:05:54 -3047.123679 9.7451 BFGS: 1766 14:05:55 -3047.370983 9.8223 BFGS: 1767 14:05:56 -3047.618999 9.8967 BFGS: 1768 14:05:56 -3047.867864 9.9735 BFGS: 1769 14:05:57 -3048.117603 10.0495 BFGS: 1770 14:05:58 -3048.368222 10.1258 BFGS: 1771 14:05:58 -3048.619714 10.2019 BFGS: 1772 14:05:59 -3048.872092 10.2781 BFGS: 1773 14:05:59 -3049.125364 10.3542 BFGS: 1774 14:06:00 -3049.379587 10.4303 BFGS: 1775 14:06:00 -3049.636101 10.5020 BFGS: 1776 14:06:01 -3049.892791 10.5786 BFGS: 1777 14:06:01 -3050.150161 10.6540 BFGS: 1778 14:06:02 -3050.408430 10.7301 BFGS: 1779 14:06:03 -3050.667645 10.8058 BFGS: 1780 14:06:04 -3050.927920 10.8816 BFGS: 1781 14:06:04 -3051.190654 10.9538 BFGS: 1782 14:06:04 -3051.453640 11.0299 BFGS: 1783 14:06:05 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1832 14:06:37 -3067.111024 14.6100 BFGS: 1833 14:06:38 -3067.506762 14.6748 BFGS: 1834 14:06:38 -3067.906563 14.7394 BFGS: 1835 14:06:39 -3068.311066 14.8053 BFGS: 1836 14:06:40 -3068.720388 14.8705 BFGS: 1837 14:06:40 -3069.134382 14.9362 BFGS: 1838 14:06:41 -3069.553231 15.0005 BFGS: 1839 14:06:42 -3069.976849 15.0654 BFGS: 1840 14:06:42 -3070.405283 15.1295 BFGS: 1841 14:06:43 -3070.838724 15.1938 BFGS: 1842 14:06:44 -3071.277513 15.2571 BFGS: 1843 14:06:44 -3071.720602 15.3209 BFGS: 1844 14:06:45 -3072.167904 15.3850 BFGS: 1845 14:06:46 -3072.619387 15.4487 BFGS: 1846 14:06:46 -3073.074849 15.5127 BFGS: 1847 14:06:47 -3073.534767 15.5738 BFGS: 1848 14:06:47 -3073.997676 15.6392 BFGS: 1849 14:06:48 -3074.463864 15.7025 BFGS: 1850 14:06:48 -3074.932757 15.7699 BFGS: 1851 14:06:49 -3075.405617 15.8326 BFGS: 1852 14:06:49 -3075.879636 15.9005 BFGS: 1853 14:06:50 -3076.355477 15.9646 BFGS: 1854 14:06:50 -3076.832221 16.0321 BFGS: 1855 14:06:50 -3077.309796 16.0978 BFGS: 1856 14:06:51 -3077.787503 16.1657 BFGS: 1857 14:06:51 -3078.265405 16.2363 BFGS: 1858 14:06:52 -3078.742878 16.3024 BFGS: 1859 14:06:52 -3079.219297 16.3716 BFGS: 1860 14:06:53 -3079.694913 16.4420 BFGS: 1861 14:06:53 -3080.168960 16.5144 BFGS: 1862 14:06:53 -3080.641656 16.5782 BFGS: 1863 14:06:54 -3081.112763 16.6582 BFGS: 1864 14:06:55 -3081.583827 16.7281 BFGS: 1865 14:06:55 -3082.053634 16.8017 BFGS: 1866 14:06:56 -3082.522871 16.8740 BFGS: 1867 14:06:57 -3082.990795 16.9474 BFGS: 1868 14:06:57 -3083.458364 17.0208 BFGS: 1869 14:06:58 -3083.925433 17.0932 BFGS: 1870 14:06:59 -3084.391889 17.1666 BFGS: 1871 14:06:59 -3084.857676 17.2393 BFGS: 1872 14:07:00 -3085.322675 17.3127 BFGS: 1873 14:07:00 -3085.787144 17.3859 BFGS: 1874 14:07:01 -3086.250988 17.4593 BFGS: 1875 14:07:01 -3086.714227 17.5327 BFGS: 1876 14:07:01 -3087.176840 17.6062 BFGS: 1877 14:07:02 -3087.638826 17.6796 BFGS: 1878 14:07:02 -3088.100183 17.7531 BFGS: 1879 14:07:03 -3088.560910 17.8266 BFGS: 1880 14:07:03 -3089.021009 17.9001 BFGS: 1881 14:07:04 -3089.480483 17.9736 BFGS: 1882 14:07:04 -3089.939335 18.0472 BFGS: 1883 14:07:05 -3090.397569 18.1207 BFGS: 1884 14:07:06 -3090.855188 18.1942 BFGS: 1885 14:07:06 -3091.312197 18.2677 BFGS: 1886 14:07:07 -3091.768599 18.3412 BFGS: 1887 14:07:07 -3092.224409 18.4147 BFGS: 1888 14:07:08 -3092.678575 18.4925 BFGS: 1889 14:07:08 -3093.133277 18.5645 BFGS: 1890 14:07:09 -3093.587041 18.6391 BFGS: 1891 14:07:09 -3094.040560 18.7120 BFGS: 1892 14:07:10 -3094.493433 18.7848 BFGS: 1893 14:07:11 -3094.944856 18.8617 BFGS: 1894 14:07:11 -3095.397411 18.9339 BFGS: 1895 14:07:12 -3095.848771 19.0076 BFGS: 1896 14:07:13 -3096.300072 19.0806 BFGS: 1897 14:07:13 -3096.750223 19.1557 BFGS: 1898 14:07:14 -3097.200285 19.2289 BFGS: 1899 14:07:15 -3097.649788 19.3027 BFGS: 1900 14:07:16 -3098.099361 19.3747 BFGS: 1901 14:07:16 -3098.548102 19.4479 BFGS: 1902 14:07:17 -3098.996351 19.5208 BFGS: 1903 14:07:18 -3099.443971 19.5942 BFGS: 1904 14:07:18 -3099.891168 19.6673 BFGS: 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-3110.918085 21.4954 BFGS: 1930 14:07:36 -3111.354290 21.5692 BFGS: 1931 14:07:37 -3111.790067 21.6438 BFGS: 1932 14:07:37 -3112.226762 21.7150 BFGS: 1933 14:07:38 -3112.662566 21.7864 BFGS: 1934 14:07:38 -3113.098016 21.8575 BFGS: 1935 14:07:39 -3113.532933 21.9307 BFGS: 1936 14:07:40 -3113.967845 22.0021 BFGS: 1937 14:07:40 -3114.402077 22.0753 BFGS: 1938 14:07:41 -3114.836462 22.1465 BFGS: 1939 14:07:41 -3115.270264 22.2225 BFGS: 1940 14:07:42 -3115.703968 22.2928 BFGS: 1941 14:07:42 -3116.136859 22.3694 BFGS: 1942 14:07:44 -3116.570442 22.4383 BFGS: 1943 14:07:45 -3117.002855 22.5135 BFGS: 1944 14:07:45 -3117.436127 22.5837 BFGS: 1945 14:07:46 -3117.868126 22.6582 BFGS: 1946 14:07:47 -3118.301180 22.7280 BFGS: 1947 14:07:48 -3118.732959 22.8029 BFGS: 1948 14:07:49 -3119.166426 22.8722 BFGS: 1949 14:07:49 -3119.598572 22.9443 BFGS: 1950 14:07:50 -3120.031187 23.0147 BFGS: 1951 14:07:50 -3120.462489 23.0875 BFGS: 1952 14:07:51 -3120.894507 23.1576 BFGS: 1953 14:07:52 -3121.325348 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1978 14:08:10 -3132.078409 25.0283 BFGS: 1979 14:08:11 -3132.507574 25.1024 BFGS: 1980 14:08:12 -3132.937387 25.1735 BFGS: 1981 14:08:12 -3133.366995 25.2459 BFGS: 1982 14:08:13 -3133.797010 25.3171 BFGS: 1983 14:08:13 -3134.226825 25.3891 BFGS: 1984 14:08:14 -3134.657183 25.4586 BFGS: 1985 14:08:14 -3135.086415 25.5319 BFGS: 1986 14:08:15 -3135.516841 25.6024 BFGS: 1987 14:08:15 -3135.946673 25.6749 BFGS: 1988 14:08:16 -3136.376615 25.7471 BFGS: 1989 14:08:17 -3136.806484 25.8222 BFGS: 1990 14:08:17 -3137.237320 25.8899 BFGS: 1991 14:08:18 -3137.668076 25.9634 BFGS: 1992 14:08:18 -3138.098141 26.0339 BFGS: 1993 14:08:20 -3138.528902 26.1053 BFGS: 1994 14:08:20 -3138.959564 26.1773 BFGS: 1995 14:08:21 -3139.390712 26.2489 BFGS: 1996 14:08:22 -3139.821873 26.3207 BFGS: 1997 14:08:22 -3140.253389 26.3934 BFGS: 1998 14:08:23 -3140.685771 26.4623 BFGS: 1999 14:08:23 -3141.118247 26.5331 BFGS: 2000 14:08:24 -3141.550808 26.6038 BFGS: 2001 14:08:25 -3141.982713 26.6797 BFGS: 2002 14:08:26 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14:12:32 -3796.485780 1.1648 BFGS: 2369 14:12:33 -3796.728161 1.1384 BFGS: 2370 14:12:34 -3796.969488 1.1129 BFGS: 2371 14:12:34 -3797.211227 1.1588 BFGS: 2372 14:12:35 -3797.453453 1.4351 BFGS: 2373 14:12:36 -3797.695632 1.7670 BFGS: 2374 14:12:37 -3797.939618 2.1174 BFGS: 2375 14:12:37 -3798.185162 2.4708 BFGS: 2376 14:12:38 -3798.432741 2.8330 BFGS: 2377 14:12:39 -3798.682978 3.1967 BFGS: 2378 14:12:39 -3798.931516 3.5609 BFGS: 2379 14:12:40 -3799.183363 3.9196 BFGS: 2380 14:12:40 -3799.437586 4.2835 BFGS: 2381 14:12:41 -3799.694799 4.6431 BFGS: 2382 14:12:42 -3799.954349 5.0053 BFGS: 2383 14:12:42 -3800.216410 5.3614 BFGS: 2384 14:12:43 -3800.481207 5.7144 BFGS: 2385 14:12:44 -3800.746882 6.0671 BFGS: 2386 14:12:44 -3801.014410 6.4111 BFGS: 2387 14:12:45 -3801.283148 6.7466 BFGS: 2388 14:12:45 -3801.554987 7.0679 BFGS: 2389 14:12:46 -3801.828774 7.3792 BFGS: 2390 14:12:47 -3802.105079 7.6510 BFGS: 2391 14:12:47 -3802.336112 7.8149 BFGS: 2392 14:12:47 -3802.429106 7.6935 BFGS: 2393 14:12:48 -3802.503247 7.6134 BFGS: 2394 14:12:49 -3802.548866 7.4801 BFGS: 2395 14:12:49 -3802.586010 7.3673 BFGS: 2396 14:12:50 -3802.620350 7.1958 BFGS: 2397 14:12:50 -3802.664513 7.0749 BFGS: 2398 14:12:51 -3802.768961 6.8207 BFGS: 2399 14:12:51 -3802.993911 6.6237 BFGS: 2400 14:12:52 -3803.405041 6.3315 BFGS: 2401 14:12:53 -3803.835777 6.2526 BFGS: 2402 14:12:53 -3804.368183 6.1504 BFGS: 2403 14:12:54 -3805.024865 6.0592 BFGS: 2404 14:12:54 -3805.846305 5.9243 BFGS: 2405 14:12:55 -3806.754383 5.7662 BFGS: 2406 14:12:56 -3807.724619 5.5730 BFGS: 2407 14:12:56 -3808.736452 5.3578 BFGS: 2408 14:12:57 -3809.797441 5.1089 BFGS: 2409 14:12:57 -3810.906114 4.8306 BFGS: 2410 14:12:58 -3812.057535 4.5163 BFGS: 2411 14:12:58 -3813.243738 4.1664 BFGS: 2412 14:12:59 -3814.467899 3.7733 BFGS: 2413 14:13:00 -3815.722496 3.4925 BFGS: 2414 14:13:01 -3816.993481 3.3261 BFGS: 2415 14:13:01 -3818.130340 3.0707 BFGS: 2416 14:13:02 -3818.972378 2.7991 BFGS: 2417 14:13:02 -3819.583385 2.5019 BFGS: 2418 14:13:03 -3820.101902 2.1869 BFGS: 2419 14:13:03 -3820.424901 1.8609 BFGS: 2420 14:13:04 -3820.756922 1.6034 BFGS: 2421 14:13:05 -3820.952698 1.4024 BFGS: 2422 14:13:06 -3821.098489 1.1036 BFGS: 2423 14:13:07 -3821.186547 0.7380 BFGS: 2424 14:13:08 -3821.223657 0.3391 BFGS: 2425 14:13:08 -3821.236539 0.1423 BFGS: 2426 14:13:09 -3821.243918 0.0551 BFGS: 2427 14:13:10 -3821.244571 0.0208 BFGS: 2428 14:13:11 -3821.244634 0.0126 BFGS: 2429 14:13:12 -3821.244649 0.0066 BFGS: 2430 14:13:13 -3821.244657 0.0027 BFGS: 2431 14:13:14 -3821.244658 0.0017 BFGS: 2432 14:13:14 -3821.244658 0.0008 BFGS: 2433 14:13:15 -3821.244658 0.0002 BFGS: 2434 14:13:15 -3821.244658 0.0001 BFGS: 2435 14:13:16 -3821.244658 0.0000 BFGS: 2436 14:13:17 -3821.244658 0.0000 BFGS: 2437 14:13:17 -3821.244658 0.0000 BFGS: 2438 14:13:18 -3821.244658 0.0000 BFGS: 2439 14:13:18 -3821.244658 0.0000 BFGS: 2440 14:13:19 -3821.244658 0.0000 BFGS: 2441 14:13:19 -3821.244658 0.0000 BFGS: 2442 14:13:20 -3821.244658 0.0000 BFGS: 2443 14:13:20 -3821.244658 0.0000 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] [0.6190127 0.23704818 0.33249216] [0.6190127 0.26295182 0.16750784] [0.8809873 0.23704818 0.16750784] [0.3690127 0.48704818 0.41750784] [0.6309873 0.51295182 0.41750784] [0.6309873 0.48704818 0.58249216] [0.3690127 0.51295182 0.58249216] [0.8809873 0.76295182 0.83249216] [0.6190127 0.73704818 0.83249216] [0.6190127 0.76295182 0.66750784] [0.8809873 0.73704818 0.66750784] [0.8690127 0.98704818 0.41750784] [0.1309873 0.01295182 0.41750784] [0.1309873 0.98704818 0.58249216] [0.8690127 0.01295182 0.58249216] [0.3809873 0.26295182 0.83249216] [0.1190127 0.23704818 0.83249216] [0.1190127 0.26295182 0.66750784] [0.3809873 0.23704818 0.66750784] [0.8690127 0.48704818 0.91750784] [0.1309873 0.51295182 0.91750784] [0.1309873 0.48704818 0.08249216] [0.8690127 0.51295182 0.08249216] [0.3809873 0.76295182 0.33249216] [0.1190127 0.73704818 0.33249216] [0.1190127 0.76295182 0.16750784] [0.3809873 0.73704818 0.16750784] [0.4550241 0.25538104 0.96049029] [0.5449759 0.74461896 0.96049029] [0.5449759 0.25538104 0.03950971] [0.4550241 0.74461896 0.03950971] [0.7949759 0.99461896 0.28950971] [0.7050241 0.50538104 0.28950971] [0.7050241 0.99461896 0.21049029] [0.7949759 0.50538104 0.21049029] [0.4550241 0.75538104 0.46049029] [0.5449759 0.24461896 0.46049029] [0.5449759 0.75538104 0.53950971] [0.4550241 0.24461896 0.53950971] [0.7949759 0.49461896 0.78950971] [0.7050241 0.00538104 0.78950971] [0.7050241 0.49461896 0.71049029] [0.7949759 0.00538104 0.71049029] [0.9550241 0.25538104 0.46049029] [0.0449759 0.74461896 0.46049029] [0.0449759 0.25538104 0.53950971] [0.9550241 0.74461896 0.53950971] [0.2949759 0.99461896 0.78950971] [0.2050241 0.50538104 0.78950971] [0.2050241 0.99461896 0.71049029] [0.2949759 0.50538104 0.71049029] [0.9550241 0.75538104 0.96049029] [0.0449759 0.24461896 0.96049029] [0.0449759 0.75538104 0.03950971] [0.9550241 0.24461896 0.03950971] [0.2949759 0.49461896 0.28950971] [0.2050241 0.00538104 0.28950971] [0.2050241 0.49461896 0.21049029] [0.2949759 0.00538104 0.21049029] [0.79392255 0.01320733 0.86873707] [0.20607745 0.98679267 0.86873707] [0.20607745 0.01320733 0.13126293] [0.79392255 0.98679267 0.13126293] [0.45607745 0.23679267 0.38126293] [0.04392255 0.26320733 0.38126293] [0.04392255 0.23679267 0.11873707] [0.45607745 0.26320733 0.11873707] [0.79392255 0.51320733 0.36873707] [0.20607745 0.48679267 0.36873707] [0.20607745 0.51320733 0.63126293] [0.79392255 0.48679267 0.63126293] [0.45607745 0.73679267 0.88126293] [0.04392255 0.76320733 0.88126293] [0.04392255 0.73679267 0.61873707] [0.45607745 0.76320733 0.61873707] [0.29392255 0.01320733 0.36873707] [0.70607745 0.98679267 0.36873707] [0.70607745 0.01320733 0.63126293] [0.29392255 0.98679267 0.63126293] [0.95607745 0.23679267 0.88126293] [0.54392255 0.26320733 0.88126293] [0.54392255 0.23679267 0.61873707] [0.95607745 0.26320733 0.61873707] [0.29392255 0.51320733 0.86873707] [0.70607745 0.48679267 0.86873707] [0.70607745 0.51320733 0.13126293] [0.29392255 0.48679267 0.13126293] [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 14:13:35 -865.921893 6.9130 BFGS: 1 14:13:36 -881.106497 5.6347 BFGS: 2 14:13:37 -883.353648 6.0280 BFGS: 3 14:13:37 -885.073856 6.2513 BFGS: 4 14:13:38 -886.703007 6.4332 BFGS: 5 14:13:39 -888.323280 6.5829 BFGS: 6 14:13:39 -889.950782 6.7267 BFGS: 7 14:13:39 -891.583732 6.8681 BFGS: 8 14:13:40 -893.218751 7.0102 BFGS: 9 14:13:41 -894.853524 7.1533 BFGS: 10 14:13:41 -896.486023 7.2974 BFGS: 11 14:13:42 -898.114511 7.4421 BFGS: 12 14:13:42 -899.738397 7.5878 BFGS: 13 14:13:43 -901.358569 7.7331 BFGS: 14 14:13:44 -902.972881 7.8789 BFGS: 15 14:13:45 -904.582217 8.0245 BFGS: 16 14:13:46 -906.166905 8.1746 BFGS: 17 14:13:47 -907.738127 8.3096 BFGS: 18 14:13:47 -909.242138 8.4841 BFGS: 19 14:13:48 -910.773690 8.6319 BFGS: 20 14:13:49 -912.329674 8.7620 BFGS: 21 14:13:49 -913.917655 8.8836 BFGS: 22 14:13:50 -915.550700 8.9987 BFGS: 23 14:13:50 -917.252560 9.1122 BFGS: 24 14:13:50 -919.054921 9.2153 BFGS: 25 14:13:50 -921.004963 9.3161 BFGS: 26 14:13:51 -923.165080 9.4033 BFGS: 27 14:13:51 -925.608953 9.4780 BFGS: 28 14:13:51 -928.425020 9.5351 BFGS: 29 14:13:52 -931.708125 9.5662 BFGS: 30 14:13:52 -935.550599 9.5573 BFGS: 31 14:13:53 -940.019191 9.4833 BFGS: 32 14:13:53 -945.091799 9.3164 BFGS: 33 14:13:53 -950.514945 9.0203 BFGS: 34 14:13:54 -955.390952 8.6708 BFGS: 35 14:13:54 -958.859632 8.4766 BFGS: 36 14:13:54 -961.607103 8.6609 BFGS: 37 14:13:55 -964.080006 8.8360 BFGS: 38 14:13:55 -966.460079 9.0065 BFGS: 39 14:13:55 -968.812926 9.1704 BFGS: 40 14:13:56 -971.177543 9.3291 BFGS: 41 14:13:56 -973.567495 9.4846 BFGS: 42 14:13:56 -975.978445 9.6382 BFGS: 43 14:13:56 -978.388318 9.7897 BFGS: 44 14:13:57 -980.784788 9.9411 BFGS: 45 14:13:57 -983.165641 10.0920 BFGS: 46 14:13:57 -985.533939 10.2440 BFGS: 47 14:13:57 -987.898559 10.3930 BFGS: 48 14:13:58 -990.273608 10.5408 BFGS: 49 14:13:58 -992.671741 10.6879 BFGS: 50 14:13:59 -995.116632 10.8347 BFGS: 51 14:13:59 -997.634329 10.9819 BFGS: 52 14:14:00 -1000.262655 11.1305 BFGS: 53 14:14:00 -1003.050114 11.5985 BFGS: 54 14:14:00 -1006.061659 12.1264 BFGS: 55 14:14:01 -1009.390775 12.6835 BFGS: 56 14:14:01 -1013.160196 13.2789 BFGS: 57 14:14:02 -1017.520522 13.9113 BFGS: 58 14:14:02 -1022.675858 14.5770 BFGS: 59 14:14:02 -1028.855531 15.2461 BFGS: 60 14:14:02 -1036.374460 15.8863 BFGS: 61 14:14:03 -1045.636553 16.4491 BFGS: 62 14:14:03 -1057.159369 16.8869 BFGS: 63 14:14:03 -1071.607474 17.1605 BFGS: 64 14:14:04 -1089.774872 17.2502 BFGS: 65 14:14:04 -1112.517888 17.1601 BFGS: 66 14:14:04 -1140.602102 16.9120 BFGS: 67 14:14:04 -1174.398596 16.5603 BFGS: 68 14:14:05 -1211.713519 16.1583 BFGS: 69 14:14:05 -1250.972176 15.7466 BFGS: 70 14:14:05 -1290.217465 15.7518 BFGS: 71 14:14:06 -1325.838691 15.2861 BFGS: 72 14:14:06 -1355.407425 14.3849 BFGS: 73 14:14:06 -1376.962927 14.0060 BFGS: 74 14:14:07 -1393.417885 13.6195 BFGS: 75 14:14:07 -1407.910753 13.2754 BFGS: 76 14:14:07 -1421.755195 12.9271 BFGS: 77 14:14:08 -1435.498535 12.5747 BFGS: 78 14:14:08 -1448.800893 12.1578 BFGS: 79 14:14:08 -1461.733056 11.7059 BFGS: 80 14:14:09 -1473.016476 12.6463 BFGS: 81 14:14:09 -1483.622646 13.4688 BFGS: 82 14:14:09 -1492.442577 14.1310 BFGS: 83 14:14:10 -1500.880550 14.6325 BFGS: 84 14:14:10 -1508.779176 15.1147 BFGS: 85 14:14:10 -1516.702229 15.3980 BFGS: 86 14:14:10 -1524.811377 15.7462 BFGS: 87 14:14:11 -1533.107944 15.7728 BFGS: 88 14:14:11 -1541.687794 15.9477 BFGS: 89 14:14:11 -1550.428923 15.7332 BFGS: 90 14:14:12 -1559.375093 15.5580 BFGS: 91 14:14:12 -1568.380780 15.0594 BFGS: 92 14:14:12 -1577.366978 14.8442 BFGS: 93 14:14:13 -1586.210716 14.4996 BFGS: 94 14:14:13 -1594.858917 14.0698 BFGS: 95 14:14:13 -1603.366194 13.5307 BFGS: 96 14:14:14 -1611.792485 13.0536 BFGS: 97 14:14:14 -1620.252324 12.5919 BFGS: 98 14:14:14 -1628.753564 12.2049 BFGS: 99 14:14:15 -1637.258907 11.9062 BFGS: 100 14:14:15 -1645.728126 11.7583 BFGS: 101 14:14:16 -1654.081303 11.8203 BFGS: 102 14:14:17 -1662.251019 12.1001 BFGS: 103 14:14:17 -1670.159133 12.5380 BFGS: 104 14:14:18 -1677.717657 13.0590 BFGS: 105 14:14:19 -1684.837276 13.5743 BFGS: 106 14:14:20 -1691.398102 14.0013 BFGS: 107 14:14:20 -1697.268441 14.2809 BFGS: 108 14:14:21 -1702.346644 14.3998 BFGS: 109 14:14:21 -1706.623707 14.4010 BFGS: 110 14:14:22 -1710.194130 14.3292 BFGS: 111 14:14:22 -1713.227147 14.2545 BFGS: 112 14:14:22 -1715.873175 14.1710 BFGS: 113 14:14:23 -1718.267361 14.1166 BFGS: 114 14:14:23 -1720.485640 14.0517 BFGS: 115 14:14:23 -1722.588862 14.0205 BFGS: 116 14:14:23 -1724.601026 13.9602 BFGS: 117 14:14:24 -1726.551871 13.9416 BFGS: 118 14:14:24 -1728.439475 13.8788 BFGS: 119 14:14:24 -1730.290499 13.8694 BFGS: 120 14:14:24 -1732.091512 13.8056 BFGS: 121 14:14:25 -1733.867067 13.7964 BFGS: 122 14:14:25 -1735.601587 13.7404 BFGS: 123 14:14:26 -1737.313926 13.7238 BFGS: 124 14:14:26 -1738.993539 13.6815 BFGS: 125 14:14:27 -1740.648590 13.6561 BFGS: 126 14:14:27 -1742.278267 13.6204 BFGS: 127 14:14:28 -1743.887877 13.5949 BFGS: 128 14:14:28 -1745.475771 13.5639 BFGS: 129 14:14:29 -1747.045902 13.5394 BFGS: 130 14:14:29 -1748.597880 13.5126 BFGS: 131 14:14:30 -1750.136714 13.4900 BFGS: 132 14:14:31 -1751.647273 13.4677 BFGS: 133 14:14:32 -1753.148973 13.4467 BFGS: 134 14:14:33 -1754.637314 13.4302 BFGS: 135 14:14:34 -1756.117691 13.4150 BFGS: 136 14:14:35 -1757.590153 13.4015 BFGS: 137 14:14:36 -1759.055816 13.3870 BFGS: 138 14:14:37 -1760.515306 13.3787 BFGS: 139 14:14:37 -1761.970122 13.3705 BFGS: 140 14:14:38 -1763.423893 13.3659 BFGS: 141 14:14:38 -1764.875748 13.3622 BFGS: 142 14:14:39 -1766.327644 13.3604 BFGS: 143 14:14:40 -1767.780902 13.3609 BFGS: 144 14:14:40 -1769.236558 13.3631 BFGS: 145 14:14:41 -1770.695982 13.3677 BFGS: 146 14:14:41 -1772.160353 13.3733 BFGS: 147 14:14:42 -1773.629646 13.3783 BFGS: 148 14:14:43 -1775.104605 13.3892 BFGS: 149 14:14:43 -1776.586621 13.4017 BFGS: 150 14:14:44 -1778.074895 13.4147 BFGS: 151 14:14:44 -1779.569460 13.4289 BFGS: 152 14:14:45 -1781.076313 13.4414 BFGS: 153 14:14:45 -1782.598954 13.4613 BFGS: 154 14:14:46 -1784.142362 13.4807 BFGS: 155 14:14:46 -1785.720250 13.5067 BFGS: 156 14:14:47 -1787.345517 13.5333 BFGS: 157 14:14:48 -1789.013403 13.5640 BFGS: 158 14:14:48 -1790.734115 13.5964 BFGS: 159 14:14:49 -1792.529171 13.6293 BFGS: 160 14:14:49 -1794.423473 13.6645 BFGS: 161 14:14:49 -1796.451163 13.6971 BFGS: 162 14:14:50 -1798.652666 13.7224 BFGS: 163 14:14:50 -1801.077543 13.7366 BFGS: 164 14:14:51 -1803.778050 13.7298 BFGS: 165 14:14:52 -1806.812122 13.6939 BFGS: 166 14:14:53 -1810.220563 13.8058 BFGS: 167 14:14:53 -1814.037242 13.8916 BFGS: 168 14:14:54 -1818.271132 13.9191 BFGS: 169 14:14:54 -1822.924449 13.8760 BFGS: 170 14:14:55 -1827.979794 13.7305 BFGS: 171 14:14:55 -1831.361616 13.3515 BFGS: 172 14:14:55 -1837.301999 13.0828 BFGS: 173 14:14:56 -1843.222168 12.4499 BFGS: 174 14:14:56 -1848.554964 11.6392 BFGS: 175 14:14:57 -1852.761528 10.7940 BFGS: 176 14:14:57 -1856.113672 10.1888 BFGS: 177 14:14:58 -1858.865023 9.6900 BFGS: 178 14:14:58 -1861.216265 9.2280 BFGS: 179 14:14:58 -1863.212390 8.8220 BFGS: 180 14:14:59 -1864.979501 8.4568 BFGS: 181 14:14:59 -1866.590958 8.1215 BFGS: 182 14:15:00 -1868.063866 7.8176 BFGS: 183 14:15:00 -1869.431399 7.5360 BFGS: 184 14:15:00 -1870.693214 7.2808 BFGS: 185 14:15:01 -1871.887206 7.0414 BFGS: 186 14:15:01 -1873.008128 6.8238 BFGS: 187 14:15:02 -1874.080585 6.7682 BFGS: 188 14:15:03 -1875.099939 6.7323 BFGS: 189 14:15:04 -1876.079763 6.6979 BFGS: 190 14:15:05 -1877.019757 6.6652 BFGS: 191 14:15:06 -1877.928109 6.6317 BFGS: 192 14:15:06 -1878.805368 6.6002 BFGS: 193 14:15:07 -1879.657486 6.5729 BFGS: 194 14:15:07 -1880.482304 6.5423 BFGS: 195 14:15:08 -1881.289408 6.5136 BFGS: 196 14:15:08 -1882.075056 6.4865 BFGS: 197 14:15:09 -1882.844889 6.4594 BFGS: 198 14:15:09 -1883.598158 6.4338 BFGS: 199 14:15:10 -1884.336872 6.4084 BFGS: 200 14:15:11 -1885.061881 6.3841 BFGS: 201 14:15:12 -1885.774894 6.3604 BFGS: 202 14:15:12 -1886.476408 6.3376 BFGS: 203 14:15:14 -1887.167917 6.3154 BFGS: 204 14:15:14 -1887.849750 6.2939 BFGS: 205 14:15:15 -1888.523220 6.2741 BFGS: 206 14:15:15 -1889.186530 6.2539 BFGS: 207 14:15:16 -1889.845366 6.2341 BFGS: 208 14:15:17 -1890.496006 6.2153 BFGS: 209 14:15:17 -1891.142117 6.1970 BFGS: 210 14:15:17 -1891.781169 6.1793 BFGS: 211 14:15:18 -1892.416489 6.1623 BFGS: 212 14:15:18 -1893.045717 6.1458 BFGS: 213 14:15:19 -1893.671967 6.1299 BFGS: 214 14:15:19 -1894.292968 6.1145 BFGS: 215 14:15:20 -1894.911660 6.0997 BFGS: 216 14:15:20 -1895.525840 6.0854 BFGS: 217 14:15:21 -1896.138297 6.0717 BFGS: 218 14:15:21 -1896.746897 6.0585 BFGS: 219 14:15:22 -1897.354284 6.0459 BFGS: 220 14:15:22 -1897.958417 6.0336 BFGS: 221 14:15:23 -1898.561767 6.0220 BFGS: 222 14:15:24 -1899.162450 6.0107 BFGS: 223 14:15:24 -1899.762695 6.0000 BFGS: 224 14:15:25 -1900.360934 5.9903 BFGS: 225 14:15:25 -1900.957648 5.9802 BFGS: 226 14:15:26 -1901.554215 5.9706 BFGS: 227 14:15:27 -1902.150441 5.9648 BFGS: 228 14:15:27 -1902.745717 5.9579 BFGS: 229 14:15:28 -1903.339585 5.9520 BFGS: 230 14:15:28 -1903.931304 5.9471 BFGS: 231 14:15:29 -1904.522782 5.9429 BFGS: 232 14:15:30 -1905.112122 5.9395 BFGS: 233 14:15:30 -1905.702304 5.9580 BFGS: 234 14:15:31 -1906.290128 5.9838 BFGS: 235 14:15:31 -1906.880242 6.0109 BFGS: 236 14:15:32 -1907.467112 6.0374 BFGS: 237 14:15:32 -1908.058918 6.0667 BFGS: 238 14:15:33 -1908.643369 6.0928 BFGS: 239 14:15:33 -1909.247281 6.1249 BFGS: 240 14:15:33 -1909.856815 6.1598 BFGS: 241 14:15:34 -1910.458245 6.1911 BFGS: 242 14:15:34 -1911.052899 6.2267 BFGS: 243 14:15:35 -1911.646520 6.2568 BFGS: 244 14:15:35 -1912.241466 6.2827 BFGS: 245 14:15:36 -1912.838804 6.3128 BFGS: 246 14:15:36 -1913.437147 6.3421 BFGS: 247 14:15:37 -1914.036911 6.3721 BFGS: 248 14:15:37 -1914.638711 6.4014 BFGS: 249 14:15:37 -1915.242189 6.4315 BFGS: 250 14:15:38 -1915.847834 6.4608 BFGS: 251 14:15:38 -1916.456457 6.4919 BFGS: 252 14:15:38 -1917.066503 6.5212 BFGS: 253 14:15:38 -1917.678093 6.5517 BFGS: 254 14:15:39 -1918.292094 6.5808 BFGS: 255 14:15:40 -1918.907773 6.6110 BFGS: 256 14:15:40 -1919.526202 6.6420 BFGS: 257 14:15:40 -1920.148588 6.6727 BFGS: 258 14:15:41 -1920.771639 6.7020 BFGS: 259 14:15:41 -1921.396079 6.7317 BFGS: 260 14:15:42 -1922.022993 6.7642 BFGS: 261 14:15:42 -1922.653833 6.7950 BFGS: 262 14:15:42 -1923.284951 6.8234 BFGS: 263 14:15:43 -1923.917252 6.8532 BFGS: 264 14:15:43 -1924.551388 6.8810 BFGS: 265 14:15:44 -1925.186888 6.9091 BFGS: 266 14:15:44 -1925.823815 6.9364 BFGS: 267 14:15:45 -1926.461889 6.9638 BFGS: 268 14:15:45 -1927.101256 6.9904 BFGS: 269 14:15:46 -1927.741582 7.0171 BFGS: 270 14:15:46 -1928.382992 7.0430 BFGS: 271 14:15:46 -1929.025131 7.0690 BFGS: 272 14:15:47 -1929.668126 7.0941 BFGS: 273 14:15:47 -1930.312165 7.1241 BFGS: 274 14:15:48 -1930.958448 7.1483 BFGS: 275 14:15:50 -1931.603723 7.1731 BFGS: 276 14:15:50 -1932.249666 7.1958 BFGS: 277 14:15:51 -1932.895263 7.2197 BFGS: 278 14:15:52 -1933.541661 7.2421 BFGS: 279 14:15:52 -1934.188103 7.2639 BFGS: 280 14:15:53 -1934.834243 7.2860 BFGS: 281 14:15:54 -1935.484511 7.3077 BFGS: 282 14:15:54 -1936.130827 7.3291 BFGS: 283 14:15:55 -1936.777381 7.3475 BFGS: 284 14:15:56 -1937.421796 7.3681 BFGS: 285 14:15:56 -1938.067042 7.3838 BFGS: 286 14:15:57 -1938.707208 7.4073 BFGS: 287 14:15:58 -1939.344452 7.4373 BFGS: 288 14:15:58 -1939.991146 7.4474 BFGS: 289 14:15:59 -1940.639351 7.4504 BFGS: 290 14:16:00 -1941.290876 7.4346 BFGS: 291 14:16:01 -1941.934475 7.5531 BFGS: 292 14:16:02 -1942.591804 7.5910 BFGS: 293 14:16:03 -1943.243287 7.6178 BFGS: 294 14:16:03 -1943.892033 7.6429 BFGS: 295 14:16:03 -1944.538111 7.6624 BFGS: 296 14:16:04 -1945.183248 7.6801 BFGS: 297 14:16:04 -1945.827257 7.6967 BFGS: 298 14:16:05 -1946.470890 7.7130 BFGS: 299 14:16:05 -1947.112902 7.7281 BFGS: 300 14:16:06 -1947.753826 7.7427 BFGS: 301 14:16:06 -1948.393833 7.7566 BFGS: 302 14:16:07 -1949.034606 7.7745 BFGS: 303 14:16:07 -1949.677766 7.7939 BFGS: 304 14:16:08 -1950.320294 7.8097 BFGS: 305 14:16:09 -1950.963331 7.8273 BFGS: 306 14:16:09 -1951.606715 7.8442 BFGS: 307 14:16:10 -1952.249298 7.8606 BFGS: 308 14:16:10 -1952.890216 7.8773 BFGS: 309 14:16:11 -1953.528285 7.8940 BFGS: 310 14:16:11 -1954.161427 7.9105 BFGS: 311 14:16:12 -1954.786699 7.9261 BFGS: 312 14:16:13 -1955.400025 7.9403 BFGS: 313 14:16:14 -1955.996474 7.9516 BFGS: 314 14:16:15 -1956.571287 7.9587 BFGS: 315 14:16:15 -1957.121390 7.9600 BFGS: 316 14:16:16 -1957.646115 7.9551 BFGS: 317 14:16:16 -1958.146969 7.9515 BFGS: 318 14:16:17 -1958.625587 7.9359 BFGS: 319 14:16:17 -1959.086537 7.9164 BFGS: 320 14:16:18 -1959.532209 7.8938 BFGS: 321 14:16:18 -1959.965298 7.8687 BFGS: 322 14:16:19 -1960.388047 7.8431 BFGS: 323 14:16:19 -1960.801781 7.8150 BFGS: 324 14:16:19 -1961.207939 7.7862 BFGS: 325 14:16:20 -1961.607743 7.7566 BFGS: 326 14:16:20 -1962.002096 7.7265 BFGS: 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1869 14:30:13 -3053.119308 32.2051 BFGS: 1870 14:30:13 -3054.388937 32.2902 BFGS: 1871 14:30:13 -3055.657060 32.3752 BFGS: 1872 14:30:14 -3056.928159 32.4601 BFGS: 1873 14:30:15 -3058.196224 32.5456 BFGS: 1874 14:30:16 -3059.467068 32.6308 BFGS: 1875 14:30:16 -3060.737448 32.7114 BFGS: 1876 14:30:16 -3062.010515 32.7982 BFGS: 1877 14:30:17 -3063.282720 32.8835 BFGS: 1878 14:30:17 -3064.555305 32.9693 BFGS: 1879 14:30:18 -3065.828265 33.0552 BFGS: 1880 14:30:19 -3067.103384 33.1403 BFGS: 1881 14:30:19 -3068.379127 33.2258 BFGS: 1882 14:30:20 -3069.656803 33.3107 BFGS: 1883 14:30:20 -3070.935324 33.3968 BFGS: 1884 14:30:21 -3072.215112 33.4807 BFGS: 1885 14:30:21 -3073.493472 33.5664 BFGS: 1886 14:30:22 -3074.774190 33.6519 BFGS: 1887 14:30:23 -3076.055262 33.7368 BFGS: 1888 14:30:23 -3077.338875 33.8216 BFGS: 1889 14:30:24 -3078.622922 33.9058 BFGS: 1890 14:30:24 -3079.909698 33.9928 BFGS: 1891 14:30:25 -3081.196421 34.0757 BFGS: 1892 14:30:26 -3082.487569 34.1597 BFGS: 1893 14:30:26 -3083.777509 34.2420 BFGS: 1894 14:30:26 -3085.072384 34.3242 BFGS: 1895 14:30:27 -3086.362191 34.4068 BFGS: 1896 14:30:27 -3087.658277 34.4915 BFGS: 1897 14:30:28 -3088.950658 34.5725 BFGS: 1898 14:30:28 -3090.250308 34.6566 BFGS: 1899 14:30:28 -3091.545489 34.7366 BFGS: 1900 14:30:28 -3092.848827 34.8187 BFGS: 1901 14:30:29 -3094.146346 34.8973 BFGS: 1902 14:30:29 -3095.451680 34.9814 BFGS: 1903 14:30:30 -3096.750262 35.0599 BFGS: 1904 14:30:30 -3098.058520 35.1394 BFGS: 1905 14:30:31 -3099.360659 35.2185 BFGS: 1906 14:30:32 -3100.670796 35.2996 BFGS: 1907 14:30:33 -3101.976608 35.3820 BFGS: 1908 14:30:34 -3103.289700 35.4614 BFGS: 1909 14:30:34 -3104.600554 35.5368 BFGS: 1910 14:30:35 -3105.919072 35.6142 BFGS: 1911 14:30:36 -3107.234140 35.6887 BFGS: 1912 14:30:37 -3108.553377 35.7645 BFGS: 1913 14:30:37 -3109.871345 35.8390 BFGS: 1914 14:30:38 -3111.193634 35.9133 BFGS: 1915 14:30:38 -3112.515160 35.9866 BFGS: 1916 14:30:39 -3113.840485 36.0592 BFGS: 1917 14:30:40 -3115.165452 36.1309 BFGS: 1918 14:30:41 -3116.493781 36.2018 BFGS: 1919 14:30:41 -3117.822058 36.2718 BFGS: 1920 14:30:42 -3119.153394 36.3408 BFGS: 1921 14:30:42 -3120.486718 36.4079 BFGS: 1922 14:30:43 -3121.823459 36.4745 BFGS: 1923 14:30:43 -3123.159792 36.5401 BFGS: 1924 14:30:44 -3124.498971 36.6047 BFGS: 1925 14:30:44 -3125.837978 36.6683 BFGS: 1926 14:30:45 -3127.179545 36.7306 BFGS: 1927 14:30:45 -3128.521088 36.7920 BFGS: 1928 14:30:46 -3129.864990 36.8520 BFGS: 1929 14:30:47 -3131.209063 36.9098 BFGS: 1930 14:30:47 -3132.553532 36.9687 BFGS: 1931 14:30:47 -3133.897355 37.0256 BFGS: 1932 14:30:48 -3135.243744 37.0810 BFGS: 1933 14:30:48 -3136.590184 37.1396 BFGS: 1934 14:30:49 -3137.938606 37.1915 BFGS: 1935 14:30:49 -3139.288342 37.2427 BFGS: 1936 14:30:50 -3140.638500 37.2913 BFGS: 1937 14:30:51 -3141.990111 37.3391 BFGS: 1938 14:30:51 -3143.342069 37.3833 BFGS: 1939 14:30:52 -3144.693054 37.4282 BFGS: 1940 14:30:53 -3146.044928 37.4706 BFGS: 1941 14:30:53 -3147.398128 37.5119 BFGS: 1942 14:30:54 -3148.751717 37.5505 BFGS: 1943 14:30:55 -3150.106492 37.5879 BFGS: 1944 14:30:55 -3151.461291 37.6225 BFGS: 1945 14:30:56 -3152.817296 37.6560 BFGS: 1946 14:30:56 -3154.172857 37.6864 BFGS: 1947 14:30:57 -3155.529759 37.7158 BFGS: 1948 14:30:57 -3156.885605 37.7418 BFGS: 1949 14:30:58 -3158.243090 37.7670 BFGS: 1950 14:30:58 -3159.598685 37.7883 BFGS: 1951 14:30:59 -3160.956489 37.8093 BFGS: 1952 14:30:59 -3162.311205 37.8256 BFGS: 1953 14:31:00 -3163.669150 37.8423 BFGS: 1954 14:31:00 -3165.022218 37.8533 BFGS: 1955 14:31:01 -3166.380285 37.8660 BFGS: 1956 14:31:02 -3167.730721 37.8710 BFGS: 1957 14:31:02 -3169.089115 37.8800 BFGS: 1958 14:31:02 -3170.436444 37.8767 BFGS: 1959 14:31:03 -3171.791439 37.8836 BFGS: 1960 14:31:03 -3173.129371 37.8766 BFGS: 1961 14:31:03 -3174.486288 37.8831 BFGS: 1962 14:31:03 -3175.819650 37.8696 BFGS: 1963 14:31:04 -3177.176249 37.8673 BFGS: 1964 14:31:04 -3178.507572 37.8491 BFGS: 1965 14:31:05 -3179.856360 37.8411 BFGS: 1966 14:31:05 -3181.185044 37.8202 BFGS: 1967 14:31:06 -3182.528812 37.8064 BFGS: 1968 14:31:06 -3183.854190 37.7816 BFGS: 1969 14:31:06 -3185.191637 37.7625 BFGS: 1970 14:31:07 -3186.517844 37.7331 BFGS: 1971 14:31:07 -3187.853552 37.7066 BFGS: 1972 14:31:08 -3189.183375 37.6706 BFGS: 1973 14:31:08 -3190.519254 37.6382 BFGS: 1974 14:31:09 -3191.847993 37.5963 BFGS: 1975 14:31:09 -3193.181915 37.5566 BFGS: 1976 14:31:10 -3194.508046 37.5101 BFGS: 1977 14:31:10 -3195.837633 37.4645 BFGS: 1978 14:31:11 -3197.161084 37.4133 BFGS: 1979 14:31:11 -3198.485481 37.3608 BFGS: 1980 14:31:12 -3199.807016 37.3056 BFGS: 1981 14:31:12 -3201.129094 37.2478 BFGS: 1982 14:31:13 -3202.448773 37.1879 BFGS: 1983 14:31:13 -3203.767287 37.1258 BFGS: 1984 14:31:14 -3205.082815 37.0611 BFGS: 1985 14:31:14 -3206.395233 36.9950 BFGS: 1986 14:31:15 -3207.705442 36.9266 BFGS: 1987 14:31:15 -3209.015127 36.8567 BFGS: 1988 14:31:16 -3210.320912 36.7842 BFGS: 1989 14:31:16 -3211.616775 36.7108 BFGS: 1990 14:31:17 -3212.902370 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2015 14:31:28 -3243.398699 34.9522 BFGS: 2016 14:31:28 -3244.605686 35.0368 BFGS: 2017 14:31:28 -3245.818365 35.1220 BFGS: 2018 14:31:29 -3247.029547 35.2074 BFGS: 2019 14:31:29 -3248.247924 35.2933 BFGS: 2020 14:31:29 -3249.464397 35.3790 BFGS: 2021 14:31:29 -3250.688904 35.4651 BFGS: 2022 14:31:30 -3251.911912 35.5519 BFGS: 2023 14:31:30 -3253.144120 35.6385 BFGS: 2024 14:31:31 -3254.374254 35.7255 BFGS: 2025 14:31:32 -3255.617088 35.8116 BFGS: 2026 14:31:33 -3256.853103 35.9027 BFGS: 2027 14:31:33 -3258.104616 35.9898 BFGS: 2028 14:31:34 -3259.350902 36.0790 BFGS: 2029 14:31:34 -3260.610559 36.1679 BFGS: 2030 14:31:35 -3261.868502 36.2564 BFGS: 2031 14:31:35 -3263.136819 36.3479 BFGS: 2032 14:31:35 -3264.405750 36.4365 BFGS: 2033 14:31:36 -3265.684299 36.5273 BFGS: 2034 14:31:37 -3266.964604 36.6148 BFGS: 2035 14:31:38 -3268.251092 36.7076 BFGS: 2036 14:31:39 -3269.542037 36.7954 BFGS: 2037 14:31:39 -3270.839677 36.8868 BFGS: 2038 14:31:40 -3272.141444 36.9765 BFGS: 2039 14:31:40 -3273.450786 37.0669 BFGS: 2040 14:31:41 -3274.763643 37.1564 BFGS: 2041 14:31:41 -3276.083336 37.2468 BFGS: 2042 14:31:42 -3277.407273 37.3362 BFGS: 2043 14:31:42 -3278.737873 37.4236 BFGS: 2044 14:31:43 -3280.071280 37.5154 BFGS: 2045 14:31:43 -3281.413188 37.6046 BFGS: 2046 14:31:44 -3282.758485 37.6940 BFGS: 2047 14:31:45 -3284.110320 37.7833 BFGS: 2048 14:31:45 -3285.466555 37.8721 BFGS: 2049 14:31:46 -3286.827585 37.9634 BFGS: 2050 14:31:47 -3288.194561 38.0498 BFGS: 2051 14:31:47 -3289.567120 38.1389 BFGS: 2052 14:31:48 -3290.943716 38.2277 BFGS: 2053 14:31:48 -3292.326455 38.3132 BFGS: 2054 14:31:49 -3293.710393 38.4029 BFGS: 2055 14:31:49 -3295.100066 38.4888 BFGS: 2056 14:31:50 -3296.494705 38.5751 BFGS: 2057 14:31:51 -3297.893222 38.6603 BFGS: 2058 14:31:51 -3299.296524 38.7463 BFGS: 2059 14:31:52 -3300.704454 38.8311 BFGS: 2060 14:31:53 -3302.115459 38.9149 BFGS: 2061 14:31:53 -3303.529760 38.9990 BFGS: 2062 14:31:54 -3304.947317 39.0814 BFGS: 2063 14:31:55 -3306.367695 39.1639 BFGS: 2064 14:31:55 -3307.791091 39.2449 BFGS: 2065 14:31:56 -3309.217035 39.3256 BFGS: 2066 14:31:57 -3310.645653 39.4050 BFGS: 2067 14:31:57 -3312.076558 39.4839 BFGS: 2068 14:31:58 -3313.509786 39.5616 BFGS: 2069 14:31:58 -3314.945109 39.6385 BFGS: 2070 14:31:59 -3316.383664 39.7139 BFGS: 2071 14:32:00 -3317.822695 39.8406 BFGS: 2072 14:32:00 -3319.264609 40.0267 BFGS: 2073 14:32:01 -3320.704927 40.2157 BFGS: 2074 14:32:02 -3322.146346 40.4063 BFGS: 2075 14:32:03 -3323.589334 40.5952 BFGS: 2076 14:32:04 -3325.031209 40.7822 BFGS: 2077 14:32:05 -3326.471922 40.9691 BFGS: 2078 14:32:05 -3327.914802 41.1554 BFGS: 2079 14:32:06 -3329.358228 41.3408 BFGS: 2080 14:32:07 -3330.800864 41.5230 BFGS: 2081 14:32:08 -3332.242436 41.7058 BFGS: 2082 14:32:08 -3333.687144 41.8865 BFGS: 2083 14:32:09 -3335.126757 42.0672 BFGS: 2084 14:32:09 -3336.568937 42.2479 BFGS: 2085 14:32:10 -3338.007092 42.4221 BFGS: 2086 14:32:10 -3339.447781 42.5995 BFGS: 2087 14:32:11 -3340.886236 42.7731 BFGS: 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-3375.842082 45.9538 BFGS: 2113 14:32:24 -3377.190432 46.0005 BFGS: 2114 14:32:25 -3378.535802 46.0386 BFGS: 2115 14:32:25 -3379.880960 46.0723 BFGS: 2116 14:32:25 -3381.224351 46.0946 BFGS: 2117 14:32:26 -3382.567855 46.1112 BFGS: 2118 14:32:27 -3383.910461 46.1176 BFGS: 2119 14:32:28 -3385.253926 46.1180 BFGS: 2120 14:32:28 -3386.597841 46.1084 BFGS: 2121 14:32:29 -3387.943556 46.0929 BFGS: 2122 14:32:29 -3389.291093 46.0641 BFGS: 2123 14:32:30 -3390.640496 46.0370 BFGS: 2124 14:32:30 -3391.992985 45.9953 BFGS: 2125 14:32:31 -3393.349364 45.9518 BFGS: 2126 14:32:31 -3394.708073 45.8953 BFGS: 2127 14:32:32 -3396.072572 45.8395 BFGS: 2128 14:32:32 -3397.440964 45.7749 BFGS: 2129 14:32:33 -3398.812041 45.6954 BFGS: 2130 14:32:33 -3400.190949 45.6234 BFGS: 2131 14:32:33 -3401.574258 45.5329 BFGS: 2132 14:32:34 -3402.965471 45.4490 BFGS: 2133 14:32:34 -3404.360953 45.3515 BFGS: 2134 14:32:35 -3405.763323 45.2514 BFGS: 2135 14:32:36 -3407.173438 45.1484 BFGS: 2136 14:32:36 -3408.589147 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-3775.654942 8.4831 BFGS: 2406 14:34:56 -3776.240514 8.5161 BFGS: 2407 14:34:57 -3777.086153 8.6276 BFGS: 2408 14:34:57 -3777.865697 8.9182 BFGS: 2409 14:34:57 -3778.157437 9.0054 BFGS: 2410 14:34:57 -3778.380535 9.0416 BFGS: 2411 14:34:58 -3778.575015 9.0590 BFGS: 2412 14:34:58 -3778.748613 9.0676 BFGS: 2413 14:34:58 -3778.903632 9.0722 BFGS: 2414 14:34:59 -3779.041198 9.0751 BFGS: 2415 14:34:59 -3779.161984 9.0775 BFGS: 2416 14:35:00 -3779.266533 9.0801 BFGS: 2417 14:35:00 -3779.355463 9.0834 BFGS: 2418 14:35:01 -3779.429404 9.0889 BFGS: 2419 14:35:01 -3779.489237 9.0948 BFGS: 2420 14:35:02 -3779.536105 9.1017 BFGS: 2421 14:35:02 -3779.571590 9.1099 BFGS: 2422 14:35:03 -3779.597624 9.1193 BFGS: 2423 14:35:03 -3779.616071 9.1304 BFGS: 2424 14:35:03 -3779.625292 9.1387 BFGS: 2425 14:35:03 -3779.633419 9.1519 BFGS: 2426 14:35:04 -3779.639594 9.1652 BFGS: 2427 14:35:04 -3779.647079 9.1831 BFGS: 2428 14:35:05 -3779.650401 9.1855 BFGS: 2429 14:35:05 -3779.652251 9.1762 BFGS: 2430 14:35:06 -3779.653219 9.1606 BFGS: 2431 14:35:06 -3779.653967 9.1367 BFGS: 2432 14:35:07 -3779.654439 9.1156 BFGS: 2433 14:35:08 -3779.654756 9.0986 BFGS: 2434 14:35:09 -3779.654906 9.0919 BFGS: 2435 14:35:09 -3779.654989 9.0891 BFGS: 2436 14:35:10 -3779.655027 9.0892 BFGS: 2437 14:35:11 -3779.655051 9.0902 BFGS: 2438 14:35:11 -3779.655057 9.0908 BFGS: 2439 14:35:12 -3779.655063 9.0916 BFGS: 2440 14:35:13 -3779.655063 9.0916 BFGS: 2441 14:35:14 -3779.655063 9.0915 BFGS: 2442 14:35:15 -3779.655064 9.0914 BFGS: 2443 14:35:15 -3779.655065 9.0913 BFGS: 2444 14:35:16 -3779.655066 9.0911 BFGS: 2445 14:35:17 -3779.655071 9.0911 BFGS: 2446 14:35:17 -3779.655081 9.0911 BFGS: 2447 14:35:18 -3779.655106 9.0913 BFGS: 2448 14:35:18 -3779.655166 9.0919 BFGS: 2449 14:35:19 -3779.655306 9.0932 BFGS: 2450 14:35:20 -3779.655637 9.0957 BFGS: 2451 14:35:21 -3779.656424 9.1000 BFGS: 2452 14:35:22 -3779.658317 9.1073 BFGS: 2453 14:35:22 -3779.662940 9.1204 BFGS: 2454 14:35:23 -3779.674437 9.1447 BFGS: 2455 14:35:23 -3779.703436 9.1948 BFGS: 2456 14:35:24 -3779.773920 9.2962 BFGS: 2457 14:35:24 -3779.940052 9.4940 BFGS: 2458 14:35:25 -3780.190711 9.7264 BFGS: 2459 14:35:26 -3780.555016 9.9821 BFGS: 2460 14:35:27 -3781.031612 10.2437 BFGS: 2461 14:35:27 -3781.614673 10.5011 BFGS: 2462 14:35:28 -3782.296060 10.7483 BFGS: 2463 14:35:28 -3783.067284 10.9817 BFGS: 2464 14:35:29 -3783.920442 11.1994 BFGS: 2465 14:35:30 -3784.848578 11.4003 BFGS: 2466 14:35:30 -3785.845743 11.5840 BFGS: 2467 14:35:32 -3786.906940 11.7505 BFGS: 2468 14:35:32 -3788.028013 11.8999 BFGS: 2469 14:35:33 -3789.205536 12.0324 BFGS: 2470 14:35:35 -3790.436695 12.1483 BFGS: 2471 14:35:36 -3791.719280 12.2477 BFGS: 2472 14:35:36 -3793.046060 12.3315 BFGS: 2473 14:35:38 -3794.424226 12.3984 BFGS: 2474 14:35:38 -3795.843232 12.4488 BFGS: 2475 14:35:39 -3797.293016 12.4825 BFGS: 2476 14:35:40 -3798.792642 12.5036 BFGS: 2477 14:35:41 -3800.349485 12.5102 BFGS: 2478 14:35:42 -3801.921491 12.5007 BFGS: 2479 14:35:42 -3803.558865 12.4770 BFGS: 2480 14:35:43 -3805.241779 12.4382 BFGS: 2481 14:35:43 -3806.966965 12.3843 BFGS: 2482 14:35:44 -3808.715825 12.3174 BFGS: 2483 14:35:44 -3810.456624 12.2350 BFGS: 2484 14:35:44 -3812.288834 12.1383 BFGS: 2485 14:35:45 -3814.122985 12.0282 BFGS: 2486 14:35:46 -3816.028545 11.9023 BFGS: 2487 14:35:46 -3817.973096 11.7614 BFGS: 2488 14:35:47 -3819.936563 11.6064 BFGS: 2489 14:35:47 -3821.949050 11.4392 BFGS: 2490 14:35:48 -3823.989281 11.2561 BFGS: 2491 14:35:49 -3826.044166 11.0600 BFGS: 2492 14:35:49 -3828.115423 10.8511 BFGS: 2493 14:35:49 -3830.197943 10.6305 BFGS: 2494 14:35:50 -3832.290667 10.3991 BFGS: 2495 14:35:50 -3834.371943 10.1604 BFGS: 2496 14:35:51 -3836.445858 9.9137 BFGS: 2497 14:35:51 -3838.501176 9.6618 BFGS: 2498 14:35:52 -3840.485222 9.4133 BFGS: 2499 14:35:52 -3842.452331 9.1617 BFGS: 2500 14:35:53 -3844.397428 8.9088 BFGS: 2501 14:35:53 -3846.296015 8.6598 BFGS: 2502 14:35:54 -3848.142883 8.4171 BFGS: 2503 14:35:54 -3849.918942 8.1858 BFGS: 2504 14:35:55 -3851.640606 7.9621 BFGS: 2505 14:35:55 -3853.298289 7.7521 BFGS: 2506 14:35:56 -3854.887306 7.7887 BFGS: 2507 14:35:56 -3856.409875 8.0701 BFGS: 2508 14:35:56 -3857.866299 8.3454 BFGS: 2509 14:35:57 -3859.253961 8.6142 BFGS: 2510 14:35:57 -3860.572839 8.8759 BFGS: 2511 14:35:58 -3861.820619 9.1304 BFGS: 2512 14:35:58 -3862.988159 9.3763 BFGS: 2513 14:35:59 -3864.086568 9.6138 BFGS: 2514 14:35:59 -3865.101706 9.8436 BFGS: 2515 14:35:59 -3866.036578 10.0626 BFGS: 2516 14:36:00 -3866.864633 10.2727 BFGS: 2517 14:36:01 -3867.582547 10.4699 BFGS: 2518 14:36:02 -3868.154607 10.6351 BFGS: 2519 14:36:02 -3868.476511 10.7388 BFGS: 2520 14:36:03 -3868.619219 10.6726 BFGS: 2521 14:36:04 -3868.710623 10.7029 BFGS: 2522 14:36:04 -3868.762545 10.3749 BFGS: 2523 14:36:04 -3868.813491 10.3608 BFGS: 2524 14:36:05 -3868.854834 10.2890 BFGS: 2525 14:36:05 -3868.875385 10.2412 BFGS: 2526 14:36:06 -3868.896728 10.2155 BFGS: 2527 14:36:06 -3868.908696 10.2374 BFGS: 2528 14:36:07 -3868.919943 10.3000 BFGS: 2529 14:36:07 -3868.928989 10.3637 BFGS: 2530 14:36:08 -3868.942086 10.4421 BFGS: 2531 14:36:08 -3868.957650 10.4870 BFGS: 2532 14:36:09 -3868.974206 10.4628 BFGS: 2533 14:36:09 -3868.986254 10.3706 BFGS: 2534 14:36:10 -3868.992960 10.2759 BFGS: 2535 14:36:11 -3868.995966 10.2191 BFGS: 2536 14:36:11 -3868.997513 10.1949 BFGS: 2537 14:36:12 -3868.998247 10.1884 BFGS: 2538 14:36:12 -3868.998591 10.1896 BFGS: 2539 14:36:13 -3868.998741 10.1924 BFGS: 2540 14:36:13 -3868.998815 10.1960 BFGS: 2541 14:36:14 -3868.998842 10.1972 BFGS: 2542 14:36:14 -3868.998864 10.1989 BFGS: 2543 14:36:14 -3868.998868 10.1987 BFGS: 2544 14:36:15 -3868.998882 10.1981 BFGS: 2545 14:36:15 -3868.998903 10.1974 BFGS: 2546 14:36:16 -3868.998967 10.1961 BFGS: 2547 14:36:16 -3868.999118 10.1944 BFGS: 2548 14:36:16 -3868.999517 10.1922 BFGS: 2549 14:36:17 -3869.000525 10.1898 BFGS: 2550 14:36:18 -3869.003134 10.1876 BFGS: 2551 14:36:18 -3869.009841 10.1828 BFGS: 2552 14:36:19 -3869.024808 10.1833 BFGS: 2553 14:36:19 -3869.072371 10.1909 BFGS: 2554 14:36:19 -3869.185479 10.2116 BFGS: 2555 14:36:20 -3869.439101 10.2465 BFGS: 2556 14:36:20 -3869.812103 10.2812 BFGS: 2557 14:36:20 -3870.318218 10.3111 BFGS: 2558 14:36:20 -3870.949970 10.3378 BFGS: 2559 14:36:20 -3871.681743 10.3542 BFGS: 2560 14:36:20 -3872.517551 10.3651 BFGS: 2561 14:36:21 -3873.421649 10.3704 BFGS: 2562 14:36:21 -3874.406809 10.3683 BFGS: 2563 14:36:21 -3875.450463 10.3603 BFGS: 2564 14:36:21 -3876.546376 10.3464 BFGS: 2565 14:36:22 -3877.687217 10.3270 BFGS: 2566 14:36:22 -3878.868055 10.3023 BFGS: 2567 14:36:23 -3880.086618 10.2733 BFGS: 2568 14:36:23 -3881.316020 10.2411 BFGS: 2569 14:36:24 -3882.596979 10.2021 BFGS: 2570 14:36:24 -3883.895650 10.1577 BFGS: 2571 14:36:25 -3885.213673 10.1060 BFGS: 2572 14:36:25 -3886.525320 10.0594 BFGS: 2573 14:36:26 -3887.886218 10.0022 BFGS: 2574 14:36:26 -3889.263949 9.9398 BFGS: 2575 14:36:27 -3890.659365 9.8728 BFGS: 2576 14:36:27 -3892.067991 9.8016 BFGS: 2577 14:36:27 -3893.489036 9.7261 BFGS: 2578 14:36:27 -3894.920661 9.6464 BFGS: 2579 14:36:28 -3896.361649 9.5628 BFGS: 2580 14:36:28 -3897.810793 9.4753 BFGS: 2581 14:36:29 -3899.263559 9.3850 BFGS: 2582 14:36:29 -3900.723076 9.2904 BFGS: 2583 14:36:30 -3902.189796 9.1921 BFGS: 2584 14:36:31 -3903.683426 9.0888 BFGS: 2585 14:36:31 -3905.166952 8.9831 BFGS: 2586 14:36:31 -3906.642688 8.8739 BFGS: 2587 14:36:32 -3908.093747 8.7648 BFGS: 2588 14:36:32 -3909.565271 8.6493 BFGS: 2589 14:36:33 -3911.035004 8.5310 BFGS: 2590 14:36:33 -3912.504311 8.4096 BFGS: 2591 14:36:34 -3913.970089 8.2853 BFGS: 2592 14:36:34 -3915.432323 8.1582 BFGS: 2593 14:36:35 -3916.889469 8.0284 BFGS: 2594 14:36:36 -3918.340983 7.8959 BFGS: 2595 14:36:36 -3919.785906 7.7609 BFGS: 2596 14:36:36 -3921.223825 7.6239 BFGS: 2597 14:36:37 -3922.617935 7.4912 BFGS: 2598 14:36:38 -3924.037332 7.3480 BFGS: 2599 14:36:38 -3925.450323 7.2042 BFGS: 2600 14:36:39 -3926.846387 7.0583 BFGS: 2601 14:36:39 -3928.232951 6.9107 BFGS: 2602 14:36:40 -3929.602965 6.7613 BFGS: 2603 14:36:41 -3930.960476 6.6103 BFGS: 2604 14:36:42 -3932.300264 6.4579 BFGS: 2605 14:36:43 -3933.624724 6.3041 BFGS: 2606 14:36:44 -3934.908325 6.1506 BFGS: 2607 14:36:44 -3936.174378 6.0002 BFGS: 2608 14:36:45 -3937.439534 5.8432 BFGS: 2609 14:36:46 -3938.682961 5.6846 BFGS: 2610 14:36:47 -3939.912591 5.5265 BFGS: 2611 14:36:48 -3941.104525 5.3669 BFGS: 2612 14:36:48 -3942.282294 5.2076 BFGS: 2613 14:36:49 -3943.421753 5.0470 BFGS: 2614 14:36:49 -3944.543594 4.8880 BFGS: 2615 14:36:50 -3945.628059 4.7262 BFGS: 2616 14:36:51 -3946.694400 4.5667 BFGS: 2617 14:36:52 -3947.713848 4.4043 BFGS: 2618 14:36:52 -3948.723972 4.2468 BFGS: 2619 14:36:53 -3949.658473 4.0898 BFGS: 2620 14:36:53 -3950.583842 3.9332 BFGS: 2621 14:36:54 -3951.440696 3.7896 BFGS: 2622 14:36:54 -3952.286487 3.6650 BFGS: 2623 14:36:55 -3953.076097 3.5183 BFGS: 2624 14:36:55 -3953.853353 3.3904 BFGS: 2625 14:36:56 -3954.572081 3.2363 BFGS: 2626 14:36:56 -3955.282231 3.1037 BFGS: 2627 14:36:56 -3955.935803 2.9428 BFGS: 2628 14:36:57 -3956.581620 2.8021 BFGS: 2629 14:36:57 -3957.169260 2.6364 BFGS: 2630 14:36:57 -3957.738067 2.4916 BFGS: 2631 14:36:57 -3958.265893 2.3188 BFGS: 2632 14:36:58 -3958.760391 2.1650 BFGS: 2633 14:36:58 -3959.225311 1.9891 BFGS: 2634 14:36:59 -3959.645689 1.8287 BFGS: 2635 14:36:59 -3960.040115 1.6516 BFGS: 2636 14:36:59 -3960.388228 1.4854 BFGS: 2637 14:37:00 -3960.718675 1.3299 BFGS: 2638 14:37:00 -3961.003176 1.2807 BFGS: 2639 14:37:01 -3961.269020 1.2556 BFGS: 2640 14:37:01 -3961.493066 1.2058 BFGS: 2641 14:37:02 -3961.701506 1.1819 BFGS: 2642 14:37:03 -3961.869704 1.1257 BFGS: 2643 14:37:03 -3962.027433 1.1043 BFGS: 2644 14:37:04 -3962.146431 1.0428 BFGS: 2645 14:37:04 -3962.266181 1.0269 BFGS: 2646 14:37:05 -3962.348402 0.9578 BFGS: 2647 14:37:06 -3962.444964 0.9004 BFGS: 2648 14:37:06 -3962.512256 0.8278 BFGS: 2649 14:37:07 -3962.567537 0.7734 BFGS: 2650 14:37:07 -3962.620127 0.7287 BFGS: 2651 14:37:08 -3962.671767 0.6809 BFGS: 2652 14:37:08 -3962.722211 0.6372 BFGS: 2653 14:37:09 -3962.770803 0.5875 BFGS: 2654 14:37:10 -3962.817005 0.5417 BFGS: 2655 14:37:10 -3962.860147 0.4890 BFGS: 2656 14:37:11 -3962.899872 0.4399 BFGS: 2657 14:37:11 -3962.935059 0.3856 BFGS: 2658 14:37:12 -3962.965875 0.3331 BFGS: 2659 14:37:13 -3962.991643 0.2758 BFGS: 2660 14:37:13 -3963.011869 0.2191 BFGS: 2661 14:37:14 -3963.025944 0.1575 BFGS: 2662 14:37:15 -3963.033665 0.0996 BFGS: 2663 14:37:15 -3963.034684 0.1078 BFGS: 2664 14:37:16 -3963.034718 0.1084 BFGS: 2665 14:37:17 -3963.034741 0.1073 BFGS: 2666 14:37:18 -3963.034746 0.1081 BFGS: 2667 14:37:18 -3963.034749 0.1093 BFGS: 2668 14:37:19 -3963.034751 0.1098 BFGS: 2669 14:37:20 -3963.034753 0.1105 BFGS: 2670 14:37:20 -3963.034754 0.1106 BFGS: 2671 14:37:21 -3963.034755 0.1106 BFGS: 2672 14:37:21 -3963.034755 0.1105 BFGS: 2673 14:37:22 -3963.034755 0.1104 BFGS: 2674 14:37:22 -3963.034755 0.1104 BFGS: 2675 14:37:22 -3963.034755 0.1104 BFGS: 2676 14:37:23 -3963.034755 0.1105 BFGS: 2677 14:37:23 -3963.034755 0.1105 BFGS: 2678 14:37:24 -3963.034755 0.1106 BFGS: 2679 14:37:24 -3963.034755 0.1106 BFGS: 2680 14:37:25 -3963.034755 0.1106 BFGS: 2681 14:37:25 -3963.034755 0.1106 BFGS: 2682 14:37:26 -3963.034755 0.1106 BFGS: 2683 14:37:26 -3963.034755 0.1106 BFGS: 2684 14:37:27 -3963.034755 0.1106 BFGS: 2685 14:37:28 -3963.034755 0.1106 BFGS: 2686 14:37:28 -3963.034755 0.1106 BFGS: 2687 14:37:29 -3963.034755 0.1106 BFGS: 2688 14:37:29 -3963.034755 0.1106 BFGS: 2689 14:37:30 -3963.034755 0.1106 BFGS: 2690 14:37:30 -3963.034756 0.1107 BFGS: 2691 14:37:31 -3963.034757 0.1108 BFGS: 2692 14:37:31 -3963.034759 0.1109 BFGS: 2693 14:37:32 -3963.034766 0.1110 BFGS: 2694 14:37:33 -3963.034783 0.1113 BFGS: 2695 14:37:33 -3963.034829 0.1117 BFGS: 2696 14:37:34 -3963.034948 0.1122 BFGS: 2697 14:37:34 -3963.035256 0.1313 BFGS: 2698 14:37:35 -3963.036048 0.1638 BFGS: 2699 14:37:36 -3963.038015 0.2102 BFGS: 2700 14:37:37 -3963.042520 0.2646 BFGS: 2701 14:37:37 -3963.051161 0.2928 BFGS: 2702 14:37:38 -3963.061895 0.2563 BFGS: 2703 14:37:39 -3963.068436 0.1338 BFGS: 2704 14:37:39 -3963.070169 0.0179 BFGS: 2705 14:37:40 -3963.070247 0.0022 BFGS: 2706 14:37:40 -3963.070249 0.0005 BFGS: 2707 14:37:41 -3963.070250 0.0001 BFGS: 2708 14:37:41 -3963.070250 0.0000 BFGS: 2709 14:37:42 -3963.070250 0.0000 BFGS: 2710 14:37:43 -3963.070250 0.0000 BFGS: 2711 14:37:43 -3963.070250 0.0000 BFGS: 2712 14:37:44 -3963.070250 0.0000 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] [0.55941273 0.68832099 0.15631748] [0.55941273 0.31167901 0.84368252] [0.44058727 0.68832099 0.84368252] [0.80941273 0.93832099 0.09368252] [0.69058727 0.56167901 0.09368252] [0.69058727 0.93832099 0.40631748] [0.80941273 0.56167901 0.40631748] [0.44058727 0.81167901 0.65631748] [0.55941273 0.18832099 0.65631748] [0.55941273 0.81167901 0.34368252] [0.44058727 0.18832099 0.34368252] [0.80941273 0.43832099 0.59368252] [0.69058727 0.06167901 0.59368252] [0.69058727 0.43832099 0.90631748] [0.80941273 0.06167901 0.90631748] [0.94058727 0.31167901 0.65631748] [0.05941273 0.68832099 0.65631748] [0.05941273 0.31167901 0.34368252] [0.94058727 0.68832099 0.34368252] [0.30941273 0.93832099 0.59368252] [0.19058727 0.56167901 0.59368252] [0.19058727 0.93832099 0.90631748] [0.30941273 0.56167901 0.90631748] [0.94058727 0.81167901 0.15631748] [0.05941273 0.18832099 0.15631748] [0.05941273 0.81167901 0.84368252] [0.94058727 0.18832099 0.84368252] [0.30941273 0.43832099 0.09368252] [0.19058727 0.06167901 0.09368252] [0.19058727 0.43832099 0.40631748] [0.30941273 0.06167901 0.40631748] [0.42241055 0.31279028 0.03104607] [0.57758945 0.68720972 0.03104607] [0.57758945 0.31279028 0.96895393] [0.42241055 0.68720972 0.96895393] [0.82758945 0.93720972 0.21895393] [0.67241055 0.56279028 0.21895393] [0.67241055 0.93720972 0.28104607] [0.82758945 0.56279028 0.28104607] [0.42241055 0.81279028 0.53104607] [0.57758945 0.18720972 0.53104607] [0.57758945 0.81279028 0.46895393] [0.42241055 0.18720972 0.46895393] [0.82758945 0.43720972 0.71895393] [0.67241055 0.06279028 0.71895393] [0.67241055 0.43720972 0.78104607] [0.82758945 0.06279028 0.78104607] [0.92241055 0.31279028 0.53104607] [0.07758945 0.68720972 0.53104607] [0.07758945 0.31279028 0.46895393] [0.92241055 0.68720972 0.46895393] [0.32758945 0.93720972 0.71895393] [0.17241055 0.56279028 0.71895393] [0.17241055 0.93720972 0.78104607] [0.32758945 0.56279028 0.78104607] [0.92241055 0.81279028 0.03104607] [0.07758945 0.18720972 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 14:37:53 -813.498113 5.7050 BFGS: 1 14:37:54 -825.450990 4.7765 BFGS: 2 14:37:55 -827.346817 5.0421 BFGS: 3 14:37:56 -829.080044 5.2432 BFGS: 4 14:37:57 -830.839908 5.4030 BFGS: 5 14:37:57 -832.573440 5.5704 BFGS: 6 14:37:58 -834.180845 5.7591 BFGS: 7 14:37:58 -835.522766 5.9539 BFGS: 8 14:37:58 -836.762249 6.0823 BFGS: 9 14:37:59 -837.905303 6.1801 BFGS: 10 14:37:59 -838.995288 6.2619 BFGS: 11 14:37:59 -840.050985 6.3332 BFGS: 12 14:37:59 -841.083515 6.4009 BFGS: 13 14:38:00 -842.099290 6.4617 BFGS: 14 14:38:00 -843.106141 6.5222 BFGS: 15 14:38:01 -844.110882 6.5797 BFGS: 16 14:38:01 -845.119091 6.6371 BFGS: 17 14:38:02 -846.131394 6.6956 BFGS: 18 14:38:02 -847.144922 6.7576 BFGS: 19 14:38:02 -848.160802 6.8302 BFGS: 20 14:38:03 -849.178826 6.9110 BFGS: 21 14:38:03 -850.202645 6.9846 BFGS: 22 14:38:03 -851.225391 7.0580 BFGS: 23 14:38:04 -852.247109 7.1317 BFGS: 24 14:38:04 -853.267333 7.2053 BFGS: 25 14:38:05 -854.285948 7.2797 BFGS: 26 14:38:05 -855.299364 7.3538 BFGS: 27 14:38:06 -856.309146 7.4263 BFGS: 28 14:38:07 -857.317855 7.4991 BFGS: 29 14:38:07 -858.324734 7.5719 BFGS: 30 14:38:07 -859.329158 7.6446 BFGS: 31 14:38:08 -860.330425 7.7170 BFGS: 32 14:38:08 -861.327903 7.7890 BFGS: 33 14:38:08 -862.320999 7.8606 BFGS: 34 14:38:09 -863.309194 7.9317 BFGS: 35 14:38:09 -864.292171 8.0030 BFGS: 36 14:38:10 -865.270617 8.0730 BFGS: 37 14:38:10 -866.243190 8.1464 BFGS: 38 14:38:10 -867.209930 8.2143 BFGS: 39 14:38:11 -868.170084 8.2816 BFGS: 40 14:38:11 -869.123459 8.3481 BFGS: 41 14:38:11 -870.070365 8.4136 BFGS: 42 14:38:11 -871.011009 8.4783 BFGS: 43 14:38:12 -871.945689 8.5421 BFGS: 44 14:38:12 -872.874742 8.6050 BFGS: 45 14:38:13 -873.798557 8.6670 BFGS: 46 14:38:13 -874.717564 8.7282 BFGS: 47 14:38:14 -875.632235 8.7886 BFGS: 48 14:38:14 -876.543071 8.8482 BFGS: 49 14:38:14 -877.450600 8.9071 BFGS: 50 14:38:15 -878.355368 8.9653 BFGS: 51 14:38:15 -879.257932 9.0228 BFGS: 52 14:38:16 -880.158860 9.0798 BFGS: 53 14:38:16 -881.058720 9.1362 BFGS: 54 14:38:17 -881.958081 9.1921 BFGS: 55 14:38:17 -882.857510 9.2475 BFGS: 56 14:38:17 -883.757573 9.3062 BFGS: 57 14:38:18 -884.661526 9.3614 BFGS: 58 14:38:18 -885.567166 9.4161 BFGS: 59 14:38:18 -886.474699 9.4739 BFGS: 60 14:38:19 -887.386109 9.5283 BFGS: 61 14:38:19 -888.308874 9.5858 BFGS: 62 14:38:20 -889.237150 9.6404 BFGS: 63 14:38:20 -890.169662 9.6948 BFGS: 64 14:38:20 -891.105585 9.7509 BFGS: 65 14:38:21 -892.051915 9.8055 BFGS: 66 14:38:21 -893.002521 9.8598 BFGS: 67 14:38:22 -893.958431 9.9139 BFGS: 68 14:38:22 -894.920430 9.9679 BFGS: 69 14:38:22 -895.889444 10.0218 BFGS: 70 14:38:22 -896.866440 10.0758 BFGS: 71 14:38:23 -897.852476 10.1298 BFGS: 72 14:38:23 -898.848715 10.1839 BFGS: 73 14:38:23 -899.856472 10.2382 BFGS: 74 14:38:24 -900.877265 10.2927 BFGS: 75 14:38:24 -901.912891 10.3474 BFGS: 76 14:38:24 -902.965984 10.4057 BFGS: 77 14:38:24 -904.040040 10.4618 BFGS: 78 14:38:25 -905.141044 10.5132 BFGS: 79 14:38:25 -906.266971 10.5691 BFGS: 80 14:38:25 -907.427876 10.6251 BFGS: 81 14:38:25 -908.633538 10.6810 BFGS: 82 14:38:25 -909.899171 10.7407 BFGS: 83 14:38:26 -911.247040 10.7954 BFGS: 84 14:38:26 -912.710199 10.8484 BFGS: 85 14:38:26 -914.346275 10.8987 BFGS: 86 14:38:26 -916.245760 10.9450 BFGS: 87 14:38:26 -918.548611 10.9852 BFGS: 88 14:38:27 -921.467812 11.0151 BFGS: 89 14:38:27 -925.339005 11.0279 BFGS: 90 14:38:27 -930.561165 10.9816 BFGS: 91 14:38:28 -937.214779 10.7988 BFGS: 92 14:38:28 -943.452273 10.4355 BFGS: 93 14:38:29 -947.890978 10.1169 BFGS: 94 14:38:30 -951.586380 9.9263 BFGS: 95 14:38:31 -954.868036 9.9250 BFGS: 96 14:38:31 -957.935778 10.0312 BFGS: 97 14:38:32 -960.898621 10.1341 BFGS: 98 14:38:32 -963.817319 10.2359 BFGS: 99 14:38:33 -966.716161 10.3446 BFGS: 100 14:38:33 -969.612313 10.4487 BFGS: 101 14:38:34 -972.520062 10.5551 BFGS: 102 14:38:34 -975.443326 10.6645 BFGS: 103 14:38:35 -978.376240 10.8202 BFGS: 104 14:38:35 -981.305993 11.0052 BFGS: 105 14:38:36 -984.206406 11.1898 BFGS: 106 14:38:36 -987.070420 11.3737 BFGS: 107 14:38:37 -989.887733 11.7925 BFGS: 108 14:38:38 -992.714298 12.6164 BFGS: 109 14:38:38 -995.550326 13.4841 BFGS: 110 14:38:39 -998.376561 14.3778 BFGS: 111 14:38:39 -1001.175169 15.2754 BFGS: 112 14:38:39 -1003.943706 16.1630 BFGS: 113 14:38:39 -1006.665781 17.0163 BFGS: 114 14:38:40 -1009.312892 17.8058 BFGS: 115 14:38:40 -1011.873763 18.5128 BFGS: 116 14:38:40 -1014.330086 19.1226 BFGS: 117 14:38:40 -1016.669918 19.6314 BFGS: 118 14:38:41 -1018.882873 20.0443 BFGS: 119 14:38:41 -1020.960378 20.3731 BFGS: 120 14:38:41 -1022.917467 20.6343 BFGS: 121 14:38:42 -1024.772253 20.8423 BFGS: 122 14:38:42 -1026.542636 21.0087 BFGS: 123 14:38:42 -1028.244854 21.1419 BFGS: 124 14:38:42 -1029.893771 21.2487 BFGS: 125 14:38:43 -1031.509685 21.3364 BFGS: 126 14:38:43 -1033.093428 21.4047 BFGS: 127 14:38:43 -1034.655172 21.4577 BFGS: 128 14:38:44 -1036.203791 21.4980 BFGS: 129 14:38:44 -1037.747379 21.5272 BFGS: 130 14:38:44 -1039.293524 21.5468 BFGS: 131 14:38:44 -1040.849523 21.5578 BFGS: 132 14:38:45 -1042.422557 21.5607 BFGS: 133 14:38:45 -1044.019851 21.5562 BFGS: 134 14:38:45 -1045.648817 21.5445 BFGS: 135 14:38:45 -1047.317198 21.5257 BFGS: 136 14:38:46 -1049.033199 21.4997 BFGS: 137 14:38:46 -1050.805763 21.4663 BFGS: 138 14:38:46 -1052.649571 21.4323 BFGS: 139 14:38:46 -1054.575690 21.3888 BFGS: 140 14:38:47 -1056.590408 21.3383 BFGS: 141 14:38:47 -1058.705739 21.2718 BFGS: 142 14:38:47 -1060.935447 21.1936 BFGS: 143 14:38:48 -1063.294839 21.1032 BFGS: 144 14:38:48 -1065.801561 20.9993 BFGS: 145 14:38:48 -1068.476591 20.8801 BFGS: 146 14:38:49 -1071.356939 20.7526 BFGS: 147 14:38:49 -1074.477349 20.5999 BFGS: 148 14:38:49 -1077.878972 20.4332 BFGS: 149 14:38:49 -1081.644168 20.2499 BFGS: 150 14:38:50 -1085.933306 20.0718 BFGS: 151 14:38:50 -1091.116898 19.9764 BFGS: 152 14:38:50 -1098.025758 20.3140 BFGS: 153 14:38:51 -1102.713954 20.7905 BFGS: 154 14:38:51 -1114.758489 23.1676 BFGS: 155 14:38:51 -1126.257226 25.8972 BFGS: 156 14:38:52 -1137.448639 28.9822 BFGS: 157 14:38:52 -1145.609322 31.3768 BFGS: 158 14:38:52 -1152.205177 33.2874 BFGS: 159 14:38:53 -1158.232748 34.9780 BFGS: 160 14:38:54 -1163.929449 36.5446 BFGS: 161 14:38:54 -1169.376290 38.0224 BFGS: 162 14:38:54 -1174.638043 39.4366 BFGS: 163 14:38:55 -1179.754090 40.8147 BFGS: 164 14:38:55 -1184.773515 42.1845 BFGS: 165 14:38:56 -1189.745488 43.5736 BFGS: 166 14:38:56 -1194.713062 45.0075 BFGS: 167 14:38:56 -1199.702692 46.5025 BFGS: 168 14:38:57 -1204.706999 48.0560 BFGS: 169 14:38:57 -1209.633168 49.6217 BFGS: 170 14:38:57 -1214.319337 51.1165 BFGS: 171 14:38:58 -1218.723908 52.4979 BFGS: 172 14:38:58 -1222.875522 53.7621 BFGS: 173 14:38:59 -1226.847376 54.9112 BFGS: 174 14:38:59 -1230.652157 55.9145 BFGS: 175 14:39:00 -1234.339356 56.7867 BFGS: 176 14:39:00 -1237.957012 57.5581 BFGS: 177 14:39:00 -1241.573154 58.2557 BFGS: 178 14:39:00 -1245.257171 58.8761 BFGS: 179 14:39:01 -1249.084587 59.3787 BFGS: 180 14:39:01 -1253.052160 59.6674 BFGS: 181 14:39:02 -1257.029856 59.6341 BFGS: 182 14:39:02 -1260.900542 59.2971 BFGS: 183 14:39:02 -1264.717923 58.6660 BFGS: 184 14:39:03 -1268.522909 57.8205 BFGS: 185 14:39:03 -1272.502193 56.6308 BFGS: 186 14:39:03 -1276.625207 55.3762 BFGS: 187 14:39:04 -1281.251946 53.4580 BFGS: 188 14:39:04 -1285.783395 52.1888 BFGS: 189 14:39:05 -1291.707442 49.3509 BFGS: 190 14:39:05 -1297.189945 47.5360 BFGS: 191 14:39:06 -1303.860587 45.0669 BFGS: 192 14:39:06 -1310.888569 42.6139 BFGS: 193 14:39:06 -1317.547667 40.2396 BFGS: 194 14:39:07 -1323.171005 38.1629 BFGS: 195 14:39:07 -1328.071025 36.2514 BFGS: 196 14:39:08 -1332.650156 34.4505 BFGS: 197 14:39:08 -1337.184976 32.8020 BFGS: 198 14:39:09 -1341.883870 31.2840 BFGS: 199 14:39:09 -1346.738372 29.8889 BFGS: 200 14:39:10 -1351.682165 28.6320 BFGS: 201 14:39:10 -1356.666078 27.9067 BFGS: 202 14:39:10 -1361.640860 27.6438 BFGS: 203 14:39:10 -1366.582557 27.3572 BFGS: 204 14:39:11 -1371.483668 27.0448 BFGS: 205 14:39:11 -1376.355930 26.7008 BFGS: 206 14:39:11 -1381.221525 26.3171 BFGS: 207 14:39:11 -1386.104382 25.8855 BFGS: 208 14:39:12 -1391.020139 25.3993 BFGS: 209 14:39:12 -1395.972339 24.8539 BFGS: 210 14:39:12 -1400.953843 24.2478 BFGS: 211 14:39:12 -1405.950913 23.5822 BFGS: 212 14:39:12 -1410.946911 22.8612 BFGS: 213 14:39:13 -1415.924930 22.0921 BFGS: 214 14:39:13 -1420.869745 21.2880 BFGS: 215 14:39:13 -1425.759986 20.6025 BFGS: 216 14:39:13 -1430.594501 20.6750 BFGS: 217 14:39:14 -1435.367143 20.8164 BFGS: 218 14:39:14 -1440.074944 21.0192 BFGS: 219 14:39:14 -1444.698743 21.2818 BFGS: 220 14:39:14 -1449.255596 21.5951 BFGS: 221 14:39:15 -1453.744870 21.9592 BFGS: 222 14:39:15 -1458.152838 22.3697 BFGS: 223 14:39:15 -1462.425393 22.8237 BFGS: 224 14:39:15 -1466.541166 23.3190 BFGS: 225 14:39:15 -1470.461640 23.8547 BFGS: 226 14:39:16 -1474.218707 24.4437 BFGS: 227 14:39:16 -1478.633909 25.1581 BFGS: 228 14:39:16 -1486.096201 26.1819 BFGS: 229 14:39:17 -1493.521681 27.0935 BFGS: 230 14:39:17 -1502.666685 27.6663 BFGS: 231 14:39:18 -1510.380771 27.8934 BFGS: 232 14:39:19 -1517.469557 27.9184 BFGS: 233 14:39:19 -1523.247766 27.6195 BFGS: 234 14:39:20 -1527.224263 26.7905 BFGS: 235 14:39:21 -1529.310485 25.4152 BFGS: 236 14:39:21 -1530.724224 24.0384 BFGS: 237 14:39:21 -1532.167416 22.6836 BFGS: 238 14:39:21 -1533.537528 21.5664 BFGS: 239 14:39:22 -1534.855384 20.6121 BFGS: 240 14:39:22 -1536.149345 19.7636 BFGS: 241 14:39:23 -1537.427454 18.9927 BFGS: 242 14:39:23 -1538.696721 18.2784 BFGS: 243 14:39:24 -1539.965162 17.6132 BFGS: 244 14:39:24 -1541.237727 16.9879 BFGS: 245 14:39:24 -1542.521718 16.3957 BFGS: 246 14:39:25 -1543.824548 15.8302 BFGS: 247 14:39:25 -1545.154193 15.2860 BFGS: 248 14:39:26 -1546.510264 14.7601 BFGS: 249 14:39:26 -1547.922193 14.2490 BFGS: 250 14:39:26 -1549.427700 13.7417 BFGS: 251 14:39:27 -1551.064315 13.2335 BFGS: 252 14:39:27 -1552.871280 12.7185 BFGS: 253 14:39:27 -1554.889396 12.1898 BFGS: 254 14:39:28 -1557.161115 11.9493 BFGS: 255 14:39:28 -1559.392991 12.0434 BFGS: 256 14:39:28 -1561.434238 12.1400 BFGS: 257 14:39:29 -1563.237872 12.2367 BFGS: 258 14:39:29 -1564.770602 12.3215 BFGS: 259 14:39:29 -1566.187870 12.3888 BFGS: 260 14:39:30 -1567.597261 12.4416 BFGS: 261 14:39:30 -1569.032636 12.4667 BFGS: 262 14:39:30 -1570.490053 12.4912 BFGS: 263 14:39:31 -1571.962851 12.4980 BFGS: 264 14:39:31 -1573.460683 12.4908 BFGS: 265 14:39:31 -1574.815114 12.4728 BFGS: 266 14:39:31 -1576.044307 12.4466 BFGS: 267 14:39:31 -1577.180466 12.4160 BFGS: 268 14:39:32 -1578.245527 12.3833 BFGS: 269 14:39:32 -1579.256676 12.3504 BFGS: 270 14:39:32 -1580.226063 12.3252 BFGS: 271 14:39:33 -1581.162532 12.2951 BFGS: 272 14:39:33 -1582.073855 12.2661 BFGS: 273 14:39:34 -1582.965966 12.2403 BFGS: 274 14:39:35 -1583.843069 12.2157 BFGS: 275 14:39:36 -1584.709560 12.1912 BFGS: 276 14:39:36 -1585.567714 12.1714 BFGS: 277 14:39:37 -1586.419999 12.1510 BFGS: 278 14:39:38 -1587.267560 12.1333 BFGS: 279 14:39:38 -1588.112746 12.1158 BFGS: 280 14:39:38 -1588.956863 12.0995 BFGS: 281 14:39:39 -1589.800887 12.0853 BFGS: 282 14:39:39 -1590.644998 12.0725 BFGS: 283 14:39:40 -1591.490504 12.0583 BFGS: 284 14:39:40 -1592.335795 12.0482 BFGS: 285 14:39:40 -1593.181532 12.0405 BFGS: 286 14:39:41 -1594.027313 12.0328 BFGS: 287 14:39:41 -1594.873564 12.0257 BFGS: 288 14:39:41 -1595.721424 12.0148 BFGS: 289 14:39:42 -1596.572523 12.0087 BFGS: 290 14:39:42 -1597.427364 12.0019 BFGS: 291 14:39:42 -1598.287167 11.9949 BFGS: 292 14:39:42 -1599.153292 11.9874 BFGS: 293 14:39:43 -1600.027664 11.9814 BFGS: 294 14:39:43 -1600.911271 11.9752 BFGS: 295 14:39:43 -1601.805771 11.9696 BFGS: 296 14:39:44 -1602.712095 11.9643 BFGS: 297 14:39:44 -1603.631802 11.9598 BFGS: 298 14:39:44 -1604.566447 11.9560 BFGS: 299 14:39:44 -1605.517753 11.9531 BFGS: 300 14:39:45 -1606.487401 11.9511 BFGS: 301 14:39:45 -1607.477331 11.9458 BFGS: 302 14:39:45 -1608.491402 11.9452 BFGS: 303 14:39:45 -1609.529923 11.9469 BFGS: 304 14:39:46 -1610.594206 11.9500 BFGS: 305 14:39:46 -1611.686732 11.9507 BFGS: 306 14:39:46 -1612.812883 11.9578 BFGS: 307 14:39:46 -1613.970745 11.9665 BFGS: 308 14:39:47 -1615.162664 11.9773 BFGS: 309 14:39:47 -1616.390486 11.9903 BFGS: 310 14:39:47 -1617.656324 12.0057 BFGS: 311 14:39:47 -1618.961866 12.0236 BFGS: 312 14:39:48 -1620.308931 12.0442 BFGS: 313 14:39:48 -1621.698860 12.0676 BFGS: 314 14:39:48 -1623.132970 12.0939 BFGS: 315 14:39:48 -1624.612027 12.1232 BFGS: 316 14:39:49 -1626.137227 12.1552 BFGS: 317 14:39:49 -1627.709891 12.1916 BFGS: 318 14:39:49 -1629.327388 12.2307 BFGS: 319 14:39:50 -1630.987557 12.2743 BFGS: 320 14:39:50 -1632.694242 12.3203 BFGS: 321 14:39:51 -1634.439801 12.3687 BFGS: 322 14:39:51 -1636.223663 12.4200 BFGS: 323 14:39:51 -1638.042231 12.4740 BFGS: 324 14:39:51 -1639.893448 12.5350 BFGS: 325 14:39:52 -1641.773320 12.5945 BFGS: 326 14:39:52 -1643.683738 12.6574 BFGS: 327 14:39:52 -1645.614347 12.7210 BFGS: 328 14:39:53 -1647.532892 12.7857 BFGS: 329 14:39:53 -1649.383328 12.8502 BFGS: 330 14:39:53 -1651.171533 12.9119 BFGS: 331 14:39:54 -1652.888214 12.9736 BFGS: 332 14:39:54 -1654.562956 13.0322 BFGS: 333 14:39:55 -1656.172547 13.0897 BFGS: 334 14:39:55 -1657.748208 13.1458 BFGS: 335 14:39:55 -1659.273194 13.2008 BFGS: 336 14:39:56 -1660.770750 13.2546 BFGS: 337 14:39:56 -1662.224151 13.3075 BFGS: 338 14:39:56 -1663.653796 13.3598 BFGS: 339 14:39:56 -1665.049157 13.4099 BFGS: 340 14:39:56 -1666.420019 13.4598 BFGS: 341 14:39:57 -1667.766212 13.5089 BFGS: 342 14:39:57 -1669.097551 13.5571 BFGS: 343 14:39:57 -1670.392452 13.6107 BFGS: 344 14:39:57 -1671.685868 13.6563 BFGS: 345 14:39:57 -1672.940416 13.7019 BFGS: 346 14:39:58 -1674.195179 13.7468 BFGS: 347 14:39:58 -1675.431249 13.7908 BFGS: 348 14:39:58 -1676.647859 13.8344 BFGS: 349 14:39:58 -1677.852765 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24.2358 BFGS: 1730 14:45:36 -3671.136979 23.8813 BFGS: 1731 14:45:36 -3672.979286 23.5237 BFGS: 1732 14:45:37 -3674.807856 23.3658 BFGS: 1733 14:45:37 -3676.622725 23.2914 BFGS: 1734 14:45:37 -3678.423815 23.2159 BFGS: 1735 14:45:37 -3680.211182 23.1359 BFGS: 1736 14:45:37 -3681.984570 23.0558 BFGS: 1737 14:45:38 -3683.744558 22.9721 BFGS: 1738 14:45:38 -3685.490210 22.8943 BFGS: 1739 14:45:38 -3687.221282 22.8014 BFGS: 1740 14:45:38 -3688.937096 22.7146 BFGS: 1741 14:45:38 -3690.639883 22.6146 BFGS: 1742 14:45:39 -3692.326952 22.5258 BFGS: 1743 14:45:39 -3694.002003 22.4186 BFGS: 1744 14:45:39 -3695.660398 22.3273 BFGS: 1745 14:45:40 -3697.308074 22.2201 BFGS: 1746 14:45:40 -3698.938715 22.1230 BFGS: 1747 14:45:40 -3700.557982 22.0086 BFGS: 1748 14:45:40 -3702.161648 21.9046 BFGS: 1749 14:45:40 -3703.754634 21.7882 BFGS: 1750 14:45:41 -3705.333686 21.6771 BFGS: 1751 14:45:41 -3706.902298 21.5651 BFGS: 1752 14:45:41 -3708.457669 21.4503 BFGS: 1753 14:45:41 -3710.002279 21.3257 BFGS: 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-3745.929518 20.2988 BFGS: 1779 14:45:47 -3747.316068 20.3475 BFGS: 1780 14:45:47 -3748.704054 20.3876 BFGS: 1781 14:45:47 -3750.093039 20.4197 BFGS: 1782 14:45:48 -3751.485130 20.4420 BFGS: 1783 14:45:48 -3752.880498 20.4557 BFGS: 1784 14:45:48 -3754.279840 20.4595 BFGS: 1785 14:45:48 -3755.683726 20.4529 BFGS: 1786 14:45:48 -3757.093469 20.4379 BFGS: 1787 14:45:49 -3758.508539 20.4203 BFGS: 1788 14:45:49 -3759.929406 20.3860 BFGS: 1789 14:45:49 -3761.357025 20.3411 BFGS: 1790 14:45:49 -3762.790025 20.2876 BFGS: 1791 14:45:49 -3764.231000 20.2229 BFGS: 1792 14:45:50 -3765.680656 20.1483 BFGS: 1793 14:45:50 -3767.138790 20.0628 BFGS: 1794 14:45:50 -3768.607253 19.9735 BFGS: 1795 14:45:50 -3770.066979 19.8668 BFGS: 1796 14:45:51 -3771.475588 19.7540 BFGS: 1797 14:45:51 -3772.838484 19.6357 BFGS: 1798 14:45:51 -3774.160198 19.5134 BFGS: 1799 14:45:51 -3775.440118 19.3856 BFGS: 1800 14:45:51 -3776.689414 19.2546 BFGS: 1801 14:45:52 -3777.898211 19.1171 BFGS: 1802 14:45:52 -3779.081971 18.9774 BFGS: 1803 14:45:52 -3780.230141 18.8304 BFGS: 1804 14:45:52 -3781.357776 18.6826 BFGS: 1805 14:45:52 -3782.454382 18.5297 BFGS: 1806 14:45:53 -3783.531622 18.3746 BFGS: 1807 14:45:53 -3784.581743 18.2149 BFGS: 1808 14:45:53 -3785.614853 18.0525 BFGS: 1809 14:45:53 -3786.623404 17.8862 BFGS: 1810 14:45:53 -3787.615507 17.7176 BFGS: 1811 14:45:54 -3788.587303 17.5453 BFGS: 1812 14:45:54 -3789.543907 17.3706 BFGS: 1813 14:45:54 -3790.481913 17.1923 BFGS: 1814 14:45:54 -3791.405884 17.0090 BFGS: 1815 14:45:54 -3792.311218 16.8243 BFGS: 1816 14:45:55 -3793.202835 16.6368 BFGS: 1817 14:45:55 -3794.078964 16.4443 BFGS: 1818 14:45:55 -3794.941433 16.2489 BFGS: 1819 14:45:55 -3795.789679 16.0516 BFGS: 1820 14:45:55 -3796.623880 15.8510 BFGS: 1821 14:45:56 -3797.444064 15.6468 BFGS: 1822 14:45:56 -3798.250452 15.4391 BFGS: 1823 14:45:56 -3799.042911 15.2277 BFGS: 1824 14:45:56 -3799.821473 15.0127 BFGS: 1825 14:45:56 -3800.586118 14.8013 BFGS: 1826 14:45:57 -3801.335431 14.5779 BFGS: 1827 14:45:57 -3802.072930 14.3516 BFGS: 1828 14:45:57 -3802.793566 14.1207 BFGS: 1829 14:45:57 -3803.501394 14.0071 BFGS: 1830 14:45:58 -3804.192487 13.8778 BFGS: 1831 14:45:58 -3804.870074 13.7289 BFGS: 1832 14:45:58 -3805.531221 13.5585 BFGS: 1833 14:45:58 -3806.178659 13.3653 BFGS: 1834 14:45:59 -3806.809710 13.1537 BFGS: 1835 14:45:59 -3807.427099 12.9206 BFGS: 1836 14:45:59 -3808.029882 12.6667 BFGS: 1837 14:45:59 -3808.622925 12.3947 BFGS: 1838 14:45:59 -3809.200267 12.1027 BFGS: 1839 14:45:59 -3809.768276 11.8503 BFGS: 1840 14:45:59 -3810.322920 11.9294 BFGS: 1841 14:46:00 -3810.868843 12.0077 BFGS: 1842 14:46:00 -3811.403309 12.0868 BFGS: 1843 14:46:00 -3811.929463 12.1654 BFGS: 1844 14:46:00 -3812.445442 12.2446 BFGS: 1845 14:46:00 -3812.953202 12.3236 BFGS: 1846 14:46:01 -3813.451569 12.4029 BFGS: 1847 14:46:01 -3813.941121 12.4828 BFGS: 1848 14:46:01 -3814.422146 12.5622 BFGS: 1849 14:46:01 -3814.894393 12.6417 BFGS: 1850 14:46:01 -3815.357742 12.7215 BFGS: 1851 14:46:02 -3815.812473 12.7994 BFGS: 1852 14:46:02 -3816.258703 12.8785 BFGS: 1853 14:46:02 -3816.695072 12.9577 BFGS: 1854 14:46:02 -3817.123741 13.0361 BFGS: 1855 14:46:02 -3817.543125 13.1136 BFGS: 1856 14:46:03 -3817.954362 13.1919 BFGS: 1857 14:46:03 -3818.358182 13.2693 BFGS: 1858 14:46:03 -3818.752942 13.3464 BFGS: 1859 14:46:03 -3819.140752 13.4224 BFGS: 1860 14:46:03 -3819.519480 13.4977 BFGS: 1861 14:46:03 -3819.890754 13.5717 BFGS: 1862 14:46:04 -3820.253760 13.6449 BFGS: 1863 14:46:04 -3820.609260 13.7166 BFGS: 1864 14:46:04 -3820.956968 13.7872 BFGS: 1865 14:46:05 -3821.297371 13.8563 BFGS: 1866 14:46:05 -3821.630227 13.9227 BFGS: 1867 14:46:05 -3821.955032 13.9896 BFGS: 1868 14:46:05 -3822.274082 14.0539 BFGS: 1869 14:46:06 -3822.585159 14.1170 BFGS: 1870 14:46:06 -3822.889896 14.1782 BFGS: 1871 14:46:06 -3823.187404 14.2380 BFGS: 1872 14:46:06 -3823.478780 14.2958 BFGS: 1873 14:46:07 -3823.762778 14.3511 BFGS: 1874 14:46:07 -3824.041009 14.4043 BFGS: 1875 14:46:07 -3824.312095 14.4545 BFGS: 1876 14:46:08 -3824.577154 14.5032 BFGS: 1877 14:46:08 -3824.835744 14.5490 BFGS: 1878 14:46:08 -3825.087452 14.5922 BFGS: 1879 14:46:08 -3825.333824 14.6312 BFGS: 1880 14:46:09 -3825.573757 14.6688 BFGS: 1881 14:46:09 -3825.807413 14.7036 BFGS: 1882 14:46:09 -3826.035249 14.7350 BFGS: 1883 14:46:09 -3826.257258 14.7635 BFGS: 1884 14:46:09 -3826.473748 14.7886 BFGS: 1885 14:46:09 -3826.684818 14.8104 BFGS: 1886 14:46:09 -3826.890742 14.8285 BFGS: 1887 14:46:09 -3827.091713 14.8430 BFGS: 1888 14:46:09 -3827.288036 14.8535 BFGS: 1889 14:46:10 -3827.480201 14.8608 BFGS: 1890 14:46:10 -3827.667971 14.8624 BFGS: 1891 14:46:10 -3827.852288 14.8604 BFGS: 1892 14:46:10 -3828.033940 14.8516 BFGS: 1893 14:46:11 -3828.213058 14.8388 BFGS: 1894 14:46:11 -3828.391394 14.8180 BFGS: 1895 14:46:11 -3828.569620 14.7903 BFGS: 1896 14:46:11 -3828.750640 14.7519 BFGS: 1897 14:46:11 -3828.937626 14.7013 BFGS: 1898 14:46:12 -3829.137851 14.6304 BFGS: 1899 14:46:12 -3829.365585 14.5273 BFGS: 1900 14:46:12 -3829.665807 14.3425 BFGS: 1901 14:46:12 -3830.075046 14.0094 BFGS: 1902 14:46:12 -3830.464912 13.7263 BFGS: 1903 14:46:12 -3830.749563 13.5574 BFGS: 1904 14:46:13 -3830.999819 13.4196 BFGS: 1905 14:46:13 -3831.238272 13.2940 BFGS: 1906 14:46:13 -3831.467489 13.1687 BFGS: 1907 14:46:13 -3831.691345 13.0430 BFGS: 1908 14:46:13 -3831.901512 12.9163 BFGS: 1909 14:46:14 -3832.097747 12.7912 BFGS: 1910 14:46:14 -3832.280267 12.6649 BFGS: 1911 14:46:14 -3832.449568 12.5388 BFGS: 1912 14:46:14 -3832.605823 12.4112 BFGS: 1913 14:46:14 -3832.749477 12.2828 BFGS: 1914 14:46:15 -3832.881026 12.1518 BFGS: 1915 14:46:15 -3833.000962 12.0181 BFGS: 1916 14:46:15 -3833.110428 11.8810 BFGS: 1917 14:46:15 -3833.211280 11.7390 BFGS: 1918 14:46:15 -3833.306824 11.5920 BFGS: 1919 14:46:16 -3833.400595 11.4386 BFGS: 1920 14:46:16 -3833.498596 11.2806 BFGS: 1921 14:46:16 -3833.607661 11.1157 BFGS: 1922 14:46:16 -3833.736754 10.9471 BFGS: 1923 14:46:16 -3833.896475 10.7710 BFGS: 1924 14:46:17 -3834.098722 10.5932 BFGS: 1925 14:46:17 -3834.359482 10.4069 BFGS: 1926 14:46:17 -3834.700296 10.2214 BFGS: 1927 14:46:17 -3835.143936 10.0291 BFGS: 1928 14:46:17 -3835.709134 9.8484 BFGS: 1929 14:46:18 -3836.395220 9.6771 BFGS: 1930 14:46:18 -3837.224459 9.5296 BFGS: 1931 14:46:18 -3838.212895 9.3884 BFGS: 1932 14:46:18 -3839.374751 9.2647 BFGS: 1933 14:46:18 -3840.712119 9.1354 BFGS: 1934 14:46:19 -3842.213388 9.0073 BFGS: 1935 14:46:19 -3843.865884 8.8584 BFGS: 1936 14:46:19 -3845.642124 8.6930 BFGS: 1937 14:46:19 -3847.510106 8.4936 BFGS: 1938 14:46:19 -3849.435977 8.2667 BFGS: 1939 14:46:20 -3851.398684 7.9943 BFGS: 1940 14:46:20 -3853.371841 7.6852 BFGS: 1941 14:46:20 -3855.315572 7.3279 BFGS: 1942 14:46:20 -3857.194508 6.9271 BFGS: 1943 14:46:21 -3858.978589 6.4563 BFGS: 1944 14:46:21 -3860.642556 5.9260 BFGS: 1945 14:46:21 -3862.031049 5.3098 BFGS: 1946 14:46:21 -3862.515499 5.1724 BFGS: 1947 14:46:21 -3862.923276 5.1365 BFGS: 1948 14:46:21 -3863.267941 5.2594 BFGS: 1949 14:46:22 -3863.536060 5.3248 BFGS: 1950 14:46:22 -3863.757910 5.4707 BFGS: 1951 14:46:22 -3863.917218 5.5309 BFGS: 1952 14:46:22 -3864.042833 5.5877 BFGS: 1953 14:46:23 -3864.143395 5.5775 BFGS: 1954 14:46:23 -3864.237200 5.5093 BFGS: 1955 14:46:23 -3864.338507 5.3618 BFGS: 1956 14:46:23 -3864.440331 5.1812 BFGS: 1957 14:46:23 -3864.537070 4.9755 BFGS: 1958 14:46:24 -3864.623995 4.7473 BFGS: 1959 14:46:24 -3864.693208 4.5214 BFGS: 1960 14:46:24 -3864.749071 4.3203 BFGS: 1961 14:46:24 -3864.825912 4.1463 BFGS: 1962 14:46:24 -3864.926675 4.0290 BFGS: 1963 14:46:25 -3864.994798 4.0811 BFGS: 1964 14:46:25 -3865.050525 4.1665 BFGS: 1965 14:46:25 -3865.089649 4.2732 BFGS: 1966 14:46:25 -3865.115911 4.3351 BFGS: 1967 14:46:25 -3865.129602 4.3573 BFGS: 1968 14:46:26 -3865.137141 4.3397 BFGS: 1969 14:46:26 -3865.141738 4.3116 BFGS: 1970 14:46:26 -3865.144573 4.2782 BFGS: 1971 14:46:26 -3865.147154 4.2366 BFGS: 1972 14:46:26 -3865.148857 4.2069 BFGS: 1973 14:46:27 -3865.150240 4.1854 BFGS: 1974 14:46:27 -3865.150930 4.1794 BFGS: 1975 14:46:27 -3865.151439 4.1769 BFGS: 1976 14:46:27 -3865.151622 4.1738 BFGS: 1977 14:46:28 -3865.152026 4.1622 BFGS: 1978 14:46:28 -3865.152097 4.1565 BFGS: 1979 14:46:28 -3865.152201 4.1481 BFGS: 1980 14:46:28 -3865.152358 4.1399 BFGS: 1981 14:46:29 -3865.152823 4.1243 BFGS: 1982 14:46:29 -3865.153948 4.1009 BFGS: 1983 14:46:29 -3865.156942 4.0619 BFGS: 1984 14:46:29 -3865.164621 3.9990 BFGS: 1985 14:46:30 -3865.184607 3.8936 BFGS: 1986 14:46:30 -3865.235946 3.7147 BFGS: 1987 14:46:30 -3865.362671 3.7604 BFGS: 1988 14:46:30 -3865.537493 3.7737 BFGS: 1989 14:46:30 -3865.764691 3.7042 BFGS: 1990 14:46:31 -3866.030418 3.5643 BFGS: 1991 14:46:31 -3866.335008 3.3556 BFGS: 1992 14:46:31 -3866.666552 3.1752 BFGS: 1993 14:46:31 -3867.008627 3.1367 BFGS: 1994 14:46:31 -3867.347167 3.0682 BFGS: 1995 14:46:32 -3867.666500 2.9700 BFGS: 1996 14:46:32 -3867.951325 2.8420 BFGS: 1997 14:46:32 -3868.186768 2.6819 BFGS: 1998 14:46:32 -3868.361771 2.7887 BFGS: 1999 14:46:33 -3868.472167 3.0602 BFGS: 2000 14:46:33 -3868.519619 3.1463 BFGS: 2001 14:46:33 -3868.554498 3.1858 BFGS: 2002 14:46:33 -3868.563346 3.1653 BFGS: 2003 14:46:33 -3868.587703 3.0404 BFGS: 2004 14:46:34 -3868.597188 3.0008 BFGS: 2005 14:46:34 -3868.641307 2.8427 BFGS: 2006 14:46:34 -3868.708010 2.6455 BFGS: 2007 14:46:34 -3868.833303 2.3334 BFGS: 2008 14:46:34 -3868.986499 2.0111 BFGS: 2009 14:46:35 -3869.122934 1.7649 BFGS: 2010 14:46:35 -3869.250590 1.5854 BFGS: 2011 14:46:35 -3869.371693 1.5081 BFGS: 2012 14:46:35 -3869.484472 1.4185 BFGS: 2013 14:46:36 -3869.588008 1.3224 BFGS: 2014 14:46:36 -3869.681614 1.2223 BFGS: 2015 14:46:36 -3869.765047 1.1181 BFGS: 2016 14:46:36 -3869.836899 1.0205 BFGS: 2017 14:46:36 -3869.899227 0.9199 BFGS: 2018 14:46:37 -3869.950500 0.8230 BFGS: 2019 14:46:37 -3869.991920 0.7603 BFGS: 2020 14:46:37 -3870.023015 0.8261 BFGS: 2021 14:46:37 -3870.043815 0.8941 BFGS: 2022 14:46:37 -3870.055138 0.9593 BFGS: 2023 14:46:38 -3870.057392 1.0021 BFGS: 2024 14:46:38 -3870.057491 0.9980 BFGS: 2025 14:46:38 -3870.057836 0.9727 BFGS: 2026 14:46:38 -3870.058056 0.9564 BFGS: 2027 14:46:39 -3870.058690 0.9218 BFGS: 2028 14:46:39 -3870.059856 0.8802 BFGS: 2029 14:46:39 -3870.062977 0.8073 BFGS: 2030 14:46:39 -3870.070486 0.6890 BFGS: 2031 14:46:40 -3870.088573 0.4882 BFGS: 2032 14:46:40 -3870.119777 0.4314 BFGS: 2033 14:46:40 -3870.154055 0.4208 BFGS: 2034 14:46:40 -3870.190098 0.3639 BFGS: 2035 14:46:41 -3870.223586 0.2957 BFGS: 2036 14:46:41 -3870.245906 0.1594 BFGS: 2037 14:46:41 -3870.249766 0.0501 BFGS: 2038 14:46:41 -3870.250040 0.0168 BFGS: 2039 14:46:42 -3870.250084 0.0010 BFGS: 2040 14:46:42 -3870.250084 0.0003 BFGS: 2041 14:46:42 -3870.250084 0.0001 BFGS: 2042 14:46:42 -3870.250084 0.0000 BFGS: 2043 14:46:43 -3870.250084 0.0000 BFGS: 2044 14:46:43 -3870.250084 0.0000 BFGS: 2045 14:46:43 -3870.250084 0.0000 BFGS: 2046 14:46:43 -3870.250084 0.0000 BFGS: 2047 14:46:44 -3870.250084 0.0000 BFGS: 2048 14:46:44 -3870.250084 0.0000 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 14:46:51 -1898.396794 217.1331 BFGS: 1 14:46:52 -1912.548162 215.6080 BFGS: 2 14:46:52 -1923.851753 214.0696 BFGS: 3 14:46:53 -1934.463732 212.5327 BFGS: 4 14:46:53 -1945.173026 210.9999 BFGS: 5 14:46:53 -1956.038910 209.4815 BFGS: 6 14:46:54 -1966.982397 207.9759 BFGS: 7 14:46:54 -1977.725895 206.4824 BFGS: 8 14:46:54 -1988.392668 204.9912 BFGS: 9 14:46:55 -1999.060969 203.5124 BFGS: 10 14:46:55 -2009.775228 202.0445 BFGS: 11 14:46:56 -2020.516930 200.5936 BFGS: 12 14:46:56 -2031.221825 199.1497 BFGS: 13 14:46:57 -2041.684449 197.7083 BFGS: 14 14:46:57 -2051.949722 196.2762 BFGS: 15 14:46:57 -2062.176236 194.8516 BFGS: 16 14:46:57 -2072.417537 193.4344 BFGS: 17 14:46:58 -2082.675141 192.0262 BFGS: 18 14:46:58 -2092.898731 190.6315 BFGS: 19 14:46:58 -2102.976875 189.2496 BFGS: 20 14:46:59 -2113.085544 187.8786 BFGS: 21 14:46:59 -2123.144928 186.5131 BFGS: 22 14:46:59 -2133.029996 185.1516 BFGS: 23 14:47:00 -2142.798349 183.7977 BFGS: 24 14:47:00 -2152.525969 182.4507 BFGS: 25 14:47:00 -2162.287895 181.1158 BFGS: 26 14:47:00 -2172.081420 179.7970 BFGS: 27 14:47:01 -2181.826720 178.4839 BFGS: 28 14:47:01 -2191.509326 177.1820 BFGS: 29 14:47:01 -2201.028043 175.8808 BFGS: 30 14:47:01 -2210.394430 174.5861 BFGS: 31 14:47:02 -2219.618967 173.2982 BFGS: 32 14:47:02 -2228.733714 172.0203 BFGS: 33 14:47:02 -2237.754462 170.7500 BFGS: 34 14:47:02 -2246.694978 169.4885 BFGS: 35 14:47:03 -2255.558111 168.2303 BFGS: 36 14:47:03 -2264.353841 166.9800 BFGS: 37 14:47:03 -2273.084396 165.7374 BFGS: 38 14:47:04 -2281.750130 164.5024 BFGS: 39 14:47:04 -2290.352955 163.2751 BFGS: 40 14:47:04 -2298.893181 162.0554 BFGS: 41 14:47:05 -2307.371686 160.8453 BFGS: 42 14:47:05 -2315.785657 159.6407 BFGS: 43 14:47:05 -2324.145291 158.4435 BFGS: 44 14:47:05 -2332.440333 157.2538 BFGS: 45 14:47:06 -2340.676289 156.0714 BFGS: 46 14:47:06 -2348.851046 154.8963 BFGS: 47 14:47:06 -2356.966282 153.7297 BFGS: 48 14:47:06 -2365.021940 152.5691 BFGS: 49 14:47:07 -2373.018381 151.4164 BFGS: 50 14:47:07 -2380.956613 150.2730 BFGS: 51 14:47:07 -2388.834352 149.1367 BFGS: 52 14:47:07 -2396.653814 148.0045 BFGS: 53 14:47:08 -2404.415635 146.8813 BFGS: 54 14:47:08 -2412.120856 145.7630 BFGS: 55 14:47:08 -2419.769278 144.6517 BFGS: 56 14:47:08 -2427.359931 143.5482 BFGS: 57 14:47:09 -2434.894315 142.4505 BFGS: 58 14:47:09 -2442.372723 141.3596 BFGS: 59 14:47:09 -2449.794603 140.2783 BFGS: 60 14:47:10 -2457.160381 139.2008 BFGS: 61 14:47:10 -2464.472657 138.1299 BFGS: 62 14:47:10 -2471.728627 137.0657 BFGS: 63 14:47:10 -2478.930692 136.0080 BFGS: 64 14:47:11 -2486.078398 134.9654 BFGS: 65 14:47:11 -2493.171786 133.9265 BFGS: 66 14:47:11 -2500.212742 132.8936 BFGS: 67 14:47:11 -2507.201210 131.8642 BFGS: 68 14:47:12 -2514.138260 130.8387 BFGS: 69 14:47:12 -2521.022642 129.8203 BFGS: 70 14:47:12 -2527.851225 128.8073 BFGS: 71 14:47:12 -2534.630894 127.8007 BFGS: 72 14:47:12 -2541.359346 126.8003 BFGS: 73 14:47:13 -2548.036655 125.8061 BFGS: 74 14:47:13 -2554.663427 124.8180 BFGS: 75 14:47:13 -2561.239855 123.8361 BFGS: 76 14:47:13 -2567.766371 122.8601 BFGS: 77 14:47:13 -2574.243294 121.8903 BFGS: 78 14:47:14 -2580.671000 120.9264 BFGS: 79 14:47:14 -2587.049838 119.9684 BFGS: 80 14:47:14 -2593.380168 119.0164 BFGS: 81 14:47:15 -2599.662499 118.0760 BFGS: 82 14:47:15 -2605.895077 117.1357 BFGS: 83 14:47:15 -2612.080932 116.2011 BFGS: 84 14:47:15 -2618.220529 115.2724 BFGS: 85 14:47:15 -2624.313488 114.3495 BFGS: 86 14:47:16 -2630.360371 113.4363 BFGS: 87 14:47:16 -2636.359947 112.5247 BFGS: 88 14:47:16 -2642.315987 111.6188 BFGS: 89 14:47:17 -2648.225750 110.7213 BFGS: 90 14:47:17 -2654.089450 109.8265 BFGS: 91 14:47:17 -2659.909363 108.9373 BFGS: 92 14:47:17 -2665.685275 108.0536 BFGS: 93 14:47:18 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5.1513 BFGS: 746 14:49:31 -4099.013866 5.0657 BFGS: 747 14:49:31 -4099.367102 4.9781 BFGS: 748 14:49:31 -4099.723427 4.8889 BFGS: 749 14:49:31 -4100.081431 4.7982 BFGS: 750 14:49:32 -4100.439885 4.7062 BFGS: 751 14:49:32 -4100.797912 4.6130 BFGS: 752 14:49:32 -4101.154764 4.5187 BFGS: 753 14:49:32 -4101.509838 4.4233 BFGS: 754 14:49:32 -4101.862633 4.3270 BFGS: 755 14:49:32 -4102.212738 4.2297 BFGS: 756 14:49:32 -4102.559821 4.1316 BFGS: 757 14:49:32 -4102.903957 4.0431 BFGS: 758 14:49:33 -4103.236243 3.9446 BFGS: 759 14:49:33 -4103.570204 3.8445 BFGS: 760 14:49:33 -4103.902204 3.7436 BFGS: 761 14:49:33 -4104.231355 3.6420 BFGS: 762 14:49:33 -4104.557340 3.5450 BFGS: 763 14:49:33 -4104.874317 3.4464 BFGS: 764 14:49:33 -4105.189434 3.3436 BFGS: 765 14:49:33 -4105.503816 3.2399 BFGS: 766 14:49:33 -4105.816178 3.1357 BFGS: 767 14:49:34 -4106.126452 3.0364 BFGS: 768 14:49:34 -4106.429811 2.9319 BFGS: 769 14:49:34 -4106.734357 2.8270 BFGS: 770 14:49:34 -4107.039708 2.7220 BFGS: 771 14:49:34 -4107.346651 2.6169 BFGS: 772 14:49:34 -4107.656816 2.5173 BFGS: 773 14:49:34 -4107.967016 2.4133 BFGS: 774 14:49:34 -4108.288484 2.3081 BFGS: 775 14:49:34 -4108.625296 2.2060 BFGS: 776 14:49:35 -4108.983996 2.1079 BFGS: 777 14:49:35 -4109.374581 2.0083 BFGS: 778 14:49:35 -4109.810761 1.9106 BFGS: 779 14:49:35 -4111.763618 1.9289 BFGS: 780 14:49:35 -4113.019400 2.3012 BFGS: 781 14:49:35 -4114.197745 2.6158 BFGS: 782 14:49:35 -4115.751345 2.9920 BFGS: 783 14:49:35 -4117.738397 3.4199 BFGS: 784 14:49:36 -4120.480266 3.9259 BFGS: 785 14:49:36 -4124.126432 4.4619 BFGS: 786 14:49:36 -4129.372760 5.0437 BFGS: 787 14:49:36 -4133.647682 5.3558 BFGS: 788 14:49:36 -4136.573979 5.4168 BFGS: 789 14:49:36 -4138.388543 5.4142 BFGS: 790 14:49:36 -4139.824256 5.3718 BFGS: 791 14:49:36 -4141.086695 5.3037 BFGS: 792 14:49:36 -4142.232911 5.2066 BFGS: 793 14:49:37 -4143.294011 5.0795 BFGS: 794 14:49:37 -4144.281834 4.9230 BFGS: 795 14:49:37 -4145.206729 4.7296 BFGS: 796 14:49:37 -4146.075236 4.5061 BFGS: 797 14:49:37 -4146.882132 4.2342 BFGS: 798 14:49:37 -4147.628773 3.9153 BFGS: 799 14:49:37 -4148.305836 3.5402 BFGS: 800 14:49:37 -4148.911535 3.0928 BFGS: 801 14:49:38 -4149.430695 2.5606 BFGS: 802 14:49:38 -4149.853551 1.9063 BFGS: 803 14:49:38 -4150.130243 1.1070 BFGS: 804 14:49:38 -4150.220298 0.5651 BFGS: 805 14:49:38 -4150.257175 0.3007 BFGS: 806 14:49:38 -4150.278448 0.0866 BFGS: 807 14:49:38 -4150.279916 0.0757 BFGS: 808 14:49:39 -4150.280437 0.0580 BFGS: 809 14:49:39 -4150.280607 0.0406 BFGS: 810 14:49:39 -4150.280803 0.0105 BFGS: 811 14:49:39 -4150.280825 0.0050 BFGS: 812 14:49:39 -4150.280828 0.0012 BFGS: 813 14:49:39 -4150.280828 0.0008 BFGS: 814 14:49:39 -4150.280829 0.0002 BFGS: 815 14:49:39 -4150.280829 0.0000 BFGS: 816 14:49:40 -4150.280829 0.0000 BFGS: 817 14:49:40 -4150.280829 0.0000 BFGS: 818 14:49:40 -4150.280829 0.0000 BFGS: 819 14:49:40 -4150.280829 0.0000 BFGS: 820 14:49:40 -4150.280829 0.0000 BFGS: 821 14:49:40 -4150.280829 0.0000 BFGS: 822 14:49:40 -4150.280829 0.0000 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