element(s): ['Ca', 'H', 'O', 'Si'] AFLOW prototype label: A4B2C11D3_oC160_40_2a2b2c_2bc_2b10c_3c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.7505', '0.50509626', '0.44380617', '0.37942667', '0.78739139', '0.88963538', '0.26951641', '0.66260155', '0.54633764', '0.98819337', '0.78771117', '0.045955259', '0.53274724', '0.95388268', '0.51657668', '0.98290451', '0.89336796', '0.36296868', '0.90510028', '0.56173836', '0.35352169', '0.40095184', '0.44013226', '0.35128739', '0.15957295', '0.51602588', '0.44726846', '0.11851224', '0.16703903', '0.33170272', '0.2185833', '0.59460089', '0.3878413', '0.067748638', '0.40705511', '0.32656071', '0.018266597', '0.1521098', '0.32947064', '0.7578677', '0.37914778', '0.33866371', '0.75722335', '0.73490962', '0.38964177', '0.046295614', '0.76341842', '0.44151591', '0.78121975', '0.23213813', '0.46351481', '0.35441237', '0.4572244', '0.47471546', '0.85764997', '0.57154484', '0.37323924', '0.11769023', '0.24173135', '0.49618991', '0.28606074', '0.59534554', '0.37358292', '0.19772832', '0.750556'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.37942667] [0. 0. 0.78739139] [0.25 0.38963538 0.76951641] [0.25 0.16260155 0.04633764] [0.36296868 0.40510028 0.06173836] [0.35352169 0.90095184 0.94013226] [0.25 0.48819337 0.28771117] [0.25 0.54595526 0.03274724] [0.35128739 0.65957295 0.01602588] [0.25 0.45388268 0.01657668] [0.25 0.48290451 0.39336796] [0.44726846 0.61851224 0.66703903] [0.33170272 0.7185833 0.09460089] [0.3878413 0.56774864 0.90705511] [0.32656071 0.5182666 0.6521098 ] [0.32947064 0.2578677 0.87914778] [0.33866371 0.25722335 0.23490962] [0.38964177 0.54629561 0.26341842] [0.44151591 0.28121975 0.73213813] [0.46351481 0.85441237 0.9572244 ] [0.47471546 0.35764997 0.07154484] [0.37323924 0.61769023 0.74173135] [0.49618991 0.78606074 0.09534554] [0.37358292 0.69772832 0.250556 ]] spacegroup = 40 cell = [[20.7505, 0, 0], [0, 10.481, 0], [0, 0, 9.2092]] ========================================= Step Time Energy fmax BFGS: 0 17:01:03 -729.177726 38.391272 BFGS: 1 17:01:04 -786.636502 15.218249 BFGS: 2 17:01:05 -811.795996 19.136632 BFGS: 3 17:01:06 -825.581733 10.868213 BFGS: 4 17:01:09 -837.465084 8.282547 BFGS: 5 17:01:11 -845.903858 6.052289 BFGS: 6 17:01:12 -851.916798 6.170425 BFGS: 7 17:01:14 -857.438175 6.972319 BFGS: 8 17:01:15 -863.000286 8.387803 BFGS: 9 17:01:17 -868.041706 9.690427 BFGS: 10 17:01:19 -876.007546 12.505796 BFGS: 11 17:01:20 -885.608584 14.049691 BFGS: 12 17:01:22 -889.824692 38.361909 BFGS: 13 17:01:23 -894.516216 26.458602 BFGS: 14 17:01:24 -897.987126 21.896722 BFGS: 15 17:01:25 -903.689382 11.286009 BFGS: 16 17:01:27 -909.038699 5.274677 BFGS: 17 17:01:28 -913.524513 7.046970 BFGS: 18 17:01:30 -917.795419 8.894766 BFGS: 19 17:01:30 -922.222302 10.336977 BFGS: 20 17:01:32 -926.697850 11.604764 BFGS: 21 17:01:34 -931.256058 12.665950 BFGS: 22 17:01:36 -935.801251 13.665945 BFGS: 23 17:01:38 -940.325670 14.479024 BFGS: 24 17:01:39 -944.821717 15.208679 BFGS: 25 17:01:41 -949.295766 15.779345 BFGS: 26 17:01:43 -953.812265 16.238057 BFGS: 27 17:01:44 -958.311381 16.575607 BFGS: 28 17:01:45 -962.869917 16.767280 BFGS: 29 17:01:47 -967.352536 16.838898 BFGS: 30 17:01:49 -971.819569 16.773887 BFGS: 31 17:01:51 -976.103609 16.703509 BFGS: 32 17:01:52 -980.426376 16.582093 BFGS: 33 17:01:53 -984.667309 16.505542 BFGS: 34 17:01:54 -988.990736 16.365504 BFGS: 35 17:01:56 -993.295413 16.219405 BFGS: 36 17:01:57 -997.649982 15.999001 BFGS: 37 17:01:57 -1001.979566 15.751975 BFGS: 38 17:01:58 -1006.346159 15.439383 BFGS: 39 17:01:59 -1010.718168 15.088371 BFGS: 40 17:02:00 -1015.135871 14.693792 BFGS: 41 17:02:01 -1019.591486 14.264054 BFGS: 42 17:02:02 -1024.081007 13.785024 BFGS: 43 17:02:02 -1028.586947 13.266330 BFGS: 44 17:02:03 -1033.112055 12.685155 BFGS: 45 17:02:04 -1037.604867 12.088534 BFGS: 46 17:02:05 -1042.102006 13.371255 BFGS: 47 17:02:06 -1046.521483 16.847304 BFGS: 48 17:02:07 -1050.905981 19.269948 BFGS: 49 17:02:09 -1055.252913 22.422443 BFGS: 50 17:02:10 -1059.627234 25.268149 BFGS: 51 17:02:11 -1064.012467 28.227554 BFGS: 52 17:02:12 -1068.358587 30.796178 BFGS: 53 17:02:13 -1072.621867 32.527955 BFGS: 54 17:02:14 -1076.920205 33.917871 BFGS: 55 17:02:15 -1081.348187 34.856022 BFGS: 56 17:02:16 -1085.790892 36.147418 BFGS: 57 17:02:18 -1090.254081 37.245477 BFGS: 58 17:02:19 -1094.701059 38.263085 BFGS: 59 17:02:21 -1099.107368 38.967283 BFGS: 60 17:02:23 -1103.356713 39.838702 BFGS: 61 17:02:24 -1107.445426 39.200164 BFGS: 62 17:02:26 -1111.226486 40.542272 BFGS: 63 17:02:28 -1115.029304 37.990101 BFGS: 64 17:02:30 -1118.683538 38.320157 BFGS: 65 17:02:31 -1122.363623 36.982018 BFGS: 66 17:02:32 -1126.087175 35.852222 BFGS: 67 17:02:33 -1129.864465 34.776989 BFGS: 68 17:02:34 -1133.707219 33.560948 BFGS: 69 17:02:35 -1137.561197 32.355975 BFGS: 70 17:02:37 -1141.442010 31.647368 BFGS: 71 17:02:38 -1145.332076 30.872931 BFGS: 72 17:02:38 -1149.248334 30.228734 BFGS: 73 17:02:40 -1153.167239 29.355608 BFGS: 74 17:02:40 -1157.102437 28.657051 BFGS: 75 17:02:41 -1161.045724 27.877694 BFGS: 76 17:02:42 -1164.993288 27.123999 BFGS: 77 17:02:43 -1168.949514 26.359024 BFGS: 78 17:02:44 -1172.904563 25.598893 BFGS: 79 17:02:45 -1176.872382 25.058511 BFGS: 80 17:02:45 -1180.827410 25.756143 BFGS: 81 17:02:46 -1184.798639 26.865817 BFGS: 82 17:02:47 -1188.766051 28.188724 BFGS: 83 17:02:48 -1192.738526 29.804422 BFGS: 84 17:02:49 -1196.710513 31.723143 BFGS: 85 17:02:50 -1200.680409 34.589101 BFGS: 86 17:02:52 -1204.641115 37.364339 BFGS: 87 17:02:53 -1208.584308 40.045300 BFGS: 88 17:02:54 -1212.491113 42.355983 BFGS: 89 17:02:55 -1216.357296 44.338399 BFGS: 90 17:02:55 -1220.191253 45.633529 BFGS: 91 17:02:57 -1224.031995 46.643744 BFGS: 92 17:02:57 -1227.891528 46.939845 BFGS: 93 17:02:58 -1231.770378 47.088500 BFGS: 94 17:02:59 -1235.650928 46.506158 BFGS: 95 17:03:00 -1239.543579 46.075643 BFGS: 96 17:03:01 -1243.416162 44.891518 BFGS: 97 17:03:02 -1247.287717 44.279560 BFGS: 98 17:03:03 -1251.128258 42.921681 BFGS: 99 17:03:04 -1254.960559 42.230750 BFGS: 100 17:03:05 -1258.768484 40.923636 BFGS: 101 17:03:06 -1262.547453 40.027021 BFGS: 102 17:03:07 -1266.301796 38.738294 BFGS: 103 17:03:08 -1269.995207 37.673781 BFGS: 104 17:03:09 -1273.675728 36.211540 BFGS: 105 17:03:11 -1277.260340 35.238394 BFGS: 106 17:03:13 -1280.868858 33.639008 BFGS: 107 17:03:13 -1284.401148 32.456506 BFGS: 108 17:03:14 -1287.931488 31.103594 BFGS: 109 17:03:16 -1291.436369 29.768472 BFGS: 110 17:03:17 -1294.932679 28.517902 BFGS: 111 17:03:19 -1298.426969 27.164408 BFGS: 112 17:03:21 -1301.916689 25.889389 BFGS: 113 17:03:22 -1305.407634 24.597840 BFGS: 114 17:03:23 -1308.890202 23.578363 BFGS: 115 17:03:24 -1312.373045 22.542323 BFGS: 116 17:03:25 -1315.837938 21.514445 BFGS: 117 17:03:26 -1319.304661 20.493091 BFGS: 118 17:03:27 -1322.746740 19.469357 BFGS: 119 17:03:29 -1326.185517 18.466742 BFGS: 120 17:03:30 -1329.603825 18.056277 BFGS: 121 17:03:30 -1333.014701 18.026848 BFGS: 122 17:03:31 -1336.415224 18.004470 BFGS: 123 17:03:32 -1339.808639 17.992855 BFGS: 124 17:03:33 -1343.198188 17.982427 BFGS: 125 17:03:33 -1346.581446 17.982724 BFGS: 126 17:03:34 -1349.967863 17.980097 BFGS: 127 17:03:35 -1353.349908 17.974058 BFGS: 128 17:03:36 -1356.734411 17.961870 BFGS: 129 17:03:36 -1360.115308 17.944110 BFGS: 130 17:03:36 -1363.496588 17.919269 BFGS: 131 17:03:37 -1366.868647 18.109789 BFGS: 132 17:03:38 -1370.241414 18.878012 BFGS: 133 17:03:38 -1373.604450 19.717747 BFGS: 134 17:03:39 -1376.967420 20.457604 BFGS: 135 17:03:40 -1380.316008 21.291929 BFGS: 136 17:03:41 -1383.662661 21.966104 BFGS: 137 17:03:42 -1386.979664 22.788835 BFGS: 138 17:03:42 -1390.284687 23.341394 BFGS: 139 17:03:44 -1393.537006 24.149993 BFGS: 140 17:03:45 -1396.777529 24.576294 BFGS: 141 17:03:46 -1399.973790 25.319440 BFGS: 142 17:03:46 -1403.186592 25.760363 BFGS: 143 17:03:47 -1406.413852 26.327836 BFGS: 144 17:03:47 -1409.685798 26.866815 BFGS: 145 17:03:48 -1413.012483 27.285684 BFGS: 146 17:03:49 -1416.386971 27.784115 BFGS: 147 17:03:50 -1419.815226 28.081513 BFGS: 148 17:03:51 -1423.282720 28.460892 BFGS: 149 17:03:52 -1426.793040 28.626986 BFGS: 150 17:03:53 -1430.329861 28.862533 BFGS: 151 17:03:54 -1433.893492 28.925585 BFGS: 152 17:03:55 -1437.474108 29.021441 BFGS: 153 17:03:56 -1441.066838 29.003919 BFGS: 154 17:03:57 -1444.667057 28.961716 BFGS: 155 17:03:58 -1448.267591 28.860812 BFGS: 156 17:03:59 -1451.866155 28.676303 BFGS: 157 17:04:00 -1455.455750 28.491618 BFGS: 158 17:04:00 -1459.039643 28.165863 BFGS: 159 17:04:01 -1462.608899 27.870741 BFGS: 160 17:04:02 -1466.173477 27.412809 BFGS: 161 17:04:02 -1469.725158 26.989320 BFGS: 162 17:04:03 -1473.273974 26.410605 BFGS: 163 17:04:04 -1476.807019 26.374433 BFGS: 164 17:04:04 -1480.332454 26.370300 BFGS: 165 17:04:05 -1483.834378 26.322686 BFGS: 166 17:04:06 -1487.317788 26.114775 BFGS: 167 17:04:06 -1490.754916 25.858587 BFGS: 168 17:04:07 -1494.148855 26.669388 BFGS: 169 17:04:07 -1497.478930 28.116693 BFGS: 170 17:04:08 -1500.766091 29.421668 BFGS: 171 17:04:09 -1504.010975 30.697899 BFGS: 172 17:04:10 -1507.240378 31.983706 BFGS: 173 17:04:11 -1510.480707 33.032214 BFGS: 174 17:04:11 -1513.745479 34.246166 BFGS: 175 17:04:12 -1517.063112 35.105463 BFGS: 176 17:04:13 -1520.427657 36.173839 BFGS: 177 17:04:13 -1523.805730 36.879377 BFGS: 178 17:04:14 -1527.182010 37.657812 BFGS: 179 17:04:14 -1530.549763 38.252210 BFGS: 180 17:04:15 -1533.923867 38.637133 BFGS: 181 17:04:15 -1537.285411 39.110154 BFGS: 182 17:04:16 -1540.662341 39.246823 BFGS: 183 17:04:17 -1544.043777 39.449238 BFGS: 184 17:04:18 -1547.445082 39.502553 BFGS: 185 17:04:18 -1550.857104 39.426224 BFGS: 186 17:04:20 -1554.282433 39.305992 BFGS: 187 17:04:20 -1557.711706 39.045475 BFGS: 188 17:04:21 -1561.143389 38.729126 BFGS: 189 17:04:22 -1564.571962 38.316487 BFGS: 190 17:04:23 -1567.995841 37.854848 BFGS: 191 17:04:25 -1571.407996 37.344950 BFGS: 192 17:04:26 -1574.804619 36.826651 BFGS: 193 17:04:27 -1578.174634 36.308596 BFGS: 194 17:04:28 -1581.506954 35.856437 BFGS: 195 17:04:28 -1584.796018 35.958036 BFGS: 196 17:04:30 -1588.027825 37.353869 BFGS: 197 17:04:31 -1591.230354 38.426462 BFGS: 198 17:04:33 -1594.386101 39.210188 BFGS: 199 17:04:33 -1597.554499 40.341573 BFGS: 200 17:04:34 -1600.682171 40.604738 BFGS: 201 17:04:35 -1603.837106 41.567205 BFGS: 202 17:04:36 -1606.951729 41.821803 BFGS: 203 17:04:37 -1610.069810 42.251182 BFGS: 204 17:04:38 -1613.134025 42.742347 BFGS: 205 17:04:39 -1616.165157 42.499000 BFGS: 206 17:04:39 -1619.135500 43.175694 BFGS: 207 17:04:40 -1622.055482 42.720219 BFGS: 208 17:04:41 -1624.943418 43.018376 BFGS: 209 17:04:42 -1627.790045 42.770614 BFGS: 210 17:04:43 -1630.639807 42.551264 BFGS: 211 17:04:45 -1633.473329 42.451007 BFGS: 212 17:04:46 -1636.321839 42.036438 BFGS: 213 17:04:46 -1639.174465 41.796339 BFGS: 214 17:04:47 -1642.034000 41.303683 BFGS: 215 17:04:47 -1644.887050 40.906204 BFGS: 216 17:04:48 -1647.732844 40.378079 BFGS: 217 17:04:48 -1650.559898 39.769767 BFGS: 218 17:04:50 -1653.375195 39.266789 BFGS: 219 17:04:50 -1656.179680 38.459661 BFGS: 220 17:04:51 -1658.968709 37.882568 BFGS: 221 17:04:52 -1661.756441 36.999366 BFGS: 222 17:04:53 -1664.520212 36.291417 BFGS: 223 17:04:54 -1667.286487 35.381349 BFGS: 224 17:04:54 -1670.024635 34.547932 BFGS: 225 17:04:55 -1672.762145 33.661542 BFGS: 226 17:04:56 -1675.475423 32.753063 BFGS: 227 17:04:56 -1678.176670 31.887412 BFGS: 228 17:04:57 -1680.859229 30.972311 BFGS: 229 17:04:59 -1683.511497 30.113594 BFGS: 230 17:05:00 -1686.147676 29.242261 BFGS: 231 17:05:01 -1688.731354 28.376103 BFGS: 232 17:05:02 -1691.303629 27.590391 BFGS: 233 17:05:02 -1693.793922 26.714429 BFGS: 234 17:05:03 -1696.266600 25.988163 BFGS: 235 17:05:04 -1698.655611 25.191239 BFGS: 236 17:05:06 -1700.987841 24.447683 BFGS: 237 17:05:07 -1703.259404 23.786782 BFGS: 238 17:05:08 -1705.441047 23.032210 BFGS: 239 17:05:10 -1707.568974 22.459345 BFGS: 240 17:05:10 -1709.608504 21.768458 BFGS: 241 17:05:11 -1711.594025 21.232832 BFGS: 242 17:05:12 -1713.510858 20.613991 BFGS: 243 17:05:12 -1715.382384 20.091313 BFGS: 244 17:05:13 -1717.206458 19.535363 BFGS: 245 17:05:14 -1718.997780 19.020208 BFGS: 246 17:05:15 -1720.761446 18.515514 BFGS: 247 17:05:16 -1722.504909 18.005663 BFGS: 248 17:05:17 -1724.235924 17.533518 BFGS: 249 17:05:17 -1725.958535 17.034686 BFGS: 250 17:05:18 -1727.677642 16.573346 BFGS: 251 17:05:19 -1729.396790 16.095585 BFGS: 252 17:05:20 -1731.119597 15.632739 BFGS: 253 17:05:21 -1732.848989 15.169312 BFGS: 254 17:05:22 -1734.585338 14.705262 BFGS: 255 17:05:23 -1736.330562 14.250574 BFGS: 256 17:05:24 -1738.082620 13.830502 BFGS: 257 17:05:25 -1739.843216 13.781359 BFGS: 258 17:05:27 -1741.609920 13.729901 BFGS: 259 17:05:27 -1743.383002 13.677714 BFGS: 260 17:05:28 -1745.160070 13.624177 BFGS: 261 17:05:29 -1746.940270 13.565344 BFGS: 262 17:05:29 -1748.721747 13.504230 BFGS: 263 17:05:30 -1750.504253 13.435669 BFGS: 264 17:05:30 -1752.284893 13.366155 BFGS: 265 17:05:31 -1754.063281 13.286915 BFGS: 266 17:05:31 -1755.837390 13.205695 BFGS: 267 17:05:32 -1757.606755 13.115637 BFGS: 268 17:05:33 -1759.369598 13.025047 BFGS: 269 17:05:33 -1761.125828 12.925560 BFGS: 270 17:05:34 -1762.872197 12.826766 BFGS: 271 17:05:35 -1764.609047 12.718900 BFGS: 272 17:05:36 -1766.334099 12.619608 BFGS: 273 17:05:37 -1768.048169 12.504189 BFGS: 274 17:05:38 -1769.741847 12.399228 BFGS: 275 17:05:38 -1771.413188 12.284877 BFGS: 276 17:05:39 -1773.063062 12.183629 BFGS: 277 17:05:40 -1774.690783 12.073704 BFGS: 278 17:05:41 -1776.296912 11.977771 BFGS: 279 17:05:42 -1777.881143 11.875736 BFGS: 280 17:05:44 -1779.444633 11.790048 BFGS: 281 17:05:45 -1780.987207 11.700472 BFGS: 282 17:05:47 -1782.510461 11.627590 BFGS: 283 17:05:48 -1784.015291 11.553576 BFGS: 284 17:05:49 -1785.500605 11.498735 BFGS: 285 17:05:50 -1786.969607 11.440446 BFGS: 286 17:05:50 -1788.423153 11.398858 BFGS: 287 17:05:51 -1789.862877 11.358232 BFGS: 288 17:05:52 -1791.288808 11.328198 BFGS: 289 17:05:53 -1792.701480 11.303474 BFGS: 290 17:05:53 -1794.103344 11.290560 BFGS: 291 17:05:54 -1795.494180 11.282480 BFGS: 292 17:05:55 -1796.875760 11.282724 BFGS: 293 17:05:55 -1798.249427 11.288302 BFGS: 294 17:05:56 -1799.615587 11.302523 BFGS: 295 17:05:57 -1800.975070 11.320253 BFGS: 296 17:05:58 -1802.323543 11.345548 BFGS: 297 17:05:59 -1803.661270 11.384419 BFGS: 298 17:05:59 -1804.988787 11.421138 BFGS: 299 17:06:00 -1806.308656 11.465358 BFGS: 300 17:06:01 -1807.620577 11.514841 BFGS: 301 17:06:01 -1808.926858 11.570387 BFGS: 302 17:06:02 -1810.227188 11.630255 BFGS: 303 17:06:02 -1811.524105 11.696065 BFGS: 304 17:06:03 -1812.817154 11.765057 BFGS: 305 17:06:04 -1814.109735 11.841141 BFGS: 306 17:06:05 -1815.400435 11.918695 BFGS: 307 17:06:06 -1816.692608 12.001140 BFGS: 308 17:06:07 -1817.984454 12.084986 BFGS: 309 17:06:08 -1819.279405 12.173283 BFGS: 310 17:06:09 -1820.576227 12.263920 BFGS: 311 17:06:10 -1821.877058 12.355921 BFGS: 312 17:06:10 -1823.178956 12.447653 BFGS: 313 17:06:11 -1824.484842 12.540092 BFGS: 314 17:06:11 -1825.792236 12.631592 BFGS: 315 17:06:12 -1827.102950 12.722993 BFGS: 316 17:06:12 -1828.413993 12.815197 BFGS: 317 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17:09:50 -2188.199801 14.478856 BFGS: 698 17:09:51 -2188.901015 14.509822 BFGS: 699 17:09:51 -2189.602624 14.533586 BFGS: 700 17:09:52 -2190.302867 14.567109 BFGS: 701 17:09:52 -2191.003524 14.594619 BFGS: 702 17:09:53 -2191.703026 14.632693 BFGS: 703 17:09:53 -2192.402229 14.767149 BFGS: 704 17:09:54 -2193.099812 15.018758 BFGS: 705 17:09:55 -2193.797953 15.274263 BFGS: 706 17:09:56 -2194.493995 15.528269 BFGS: 707 17:09:56 -2195.190516 15.787118 BFGS: 708 17:09:57 -2195.884268 16.043581 BFGS: 709 17:09:57 -2196.577744 16.304217 BFGS: 710 17:09:58 -2197.268683 16.563308 BFGS: 711 17:09:59 -2197.959499 16.828468 BFGS: 712 17:09:59 -2198.646797 17.088199 BFGS: 713 17:10:00 -2199.334250 17.354453 BFGS: 714 17:10:00 -2200.018485 17.616823 BFGS: 715 17:10:01 -2200.702583 17.886514 BFGS: 716 17:10:01 -2201.383521 18.150870 BFGS: 717 17:10:02 -2202.064305 18.423906 BFGS: 718 17:10:03 -2202.742169 18.690422 BFGS: 719 17:10:03 -2203.419902 18.966178 BFGS: 720 17:10:04 -2204.095106 19.234820 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25.693778 BFGS: 745 17:10:18 -2220.841640 25.931747 BFGS: 746 17:10:19 -2221.513517 26.134907 BFGS: 747 17:10:19 -2222.187057 26.356130 BFGS: 748 17:10:20 -2222.860301 26.542546 BFGS: 749 17:10:20 -2223.534969 26.746273 BFGS: 750 17:10:21 -2224.209444 26.914383 BFGS: 751 17:10:21 -2224.884385 27.100734 BFGS: 752 17:10:22 -2225.559206 27.245587 BFGS: 753 17:10:22 -2226.235455 27.413547 BFGS: 754 17:10:23 -2226.910150 27.539292 BFGS: 755 17:10:24 -2227.588296 27.689770 BFGS: 756 17:10:24 -2228.265965 27.788862 BFGS: 757 17:10:25 -2228.945666 27.926273 BFGS: 758 17:10:25 -2229.625467 27.996965 BFGS: 759 17:10:26 -2230.307388 28.120428 BFGS: 760 17:10:27 -2230.989699 28.163123 BFGS: 761 17:10:27 -2231.673069 28.270765 BFGS: 762 17:10:28 -2232.357825 28.290260 BFGS: 763 17:10:28 -2233.044554 28.372556 BFGS: 764 17:10:29 -2233.731398 28.376927 BFGS: 765 17:10:29 -2234.421154 28.429602 BFGS: 766 17:10:30 -2235.111878 28.420469 BFGS: 767 17:10:30 -2235.804864 28.440129 BFGS: 768 17:10:31 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17:10:43 -2253.400511 25.167784 BFGS: 793 17:10:44 -2254.108772 24.921780 BFGS: 794 17:10:44 -2254.815407 24.684093 BFGS: 795 17:10:44 -2255.522684 24.426287 BFGS: 796 17:10:44 -2256.228699 24.179064 BFGS: 797 17:10:44 -2256.935142 23.911178 BFGS: 798 17:10:44 -2257.639496 23.657057 BFGS: 799 17:10:45 -2258.343221 23.384051 BFGS: 800 17:10:45 -2259.046835 23.117814 BFGS: 801 17:10:45 -2259.750149 22.840535 BFGS: 802 17:10:45 -2260.451617 22.563354 BFGS: 803 17:10:46 -2261.154109 22.276700 BFGS: 804 17:10:46 -2261.854240 21.994752 BFGS: 805 17:10:46 -2262.554592 21.703216 BFGS: 806 17:10:46 -2263.252805 21.417357 BFGS: 807 17:10:47 -2263.951110 21.121435 BFGS: 808 17:10:47 -2264.645639 20.832978 BFGS: 809 17:10:47 -2265.340948 20.538566 BFGS: 810 17:10:47 -2266.034134 20.247003 BFGS: 811 17:10:48 -2266.727332 19.949033 BFGS: 812 17:10:48 -2267.415245 19.656168 BFGS: 813 17:10:48 -2268.092059 19.366660 BFGS: 814 17:10:49 -2268.760634 19.081195 BFGS: 815 17:10:49 -2269.416498 18.801784 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13.733100 BFGS: 840 17:10:57 -2283.458277 13.570857 BFGS: 841 17:10:57 -2283.945202 13.441258 BFGS: 842 17:10:57 -2284.428596 13.285449 BFGS: 843 17:10:58 -2284.906165 13.166220 BFGS: 844 17:10:58 -2285.379831 13.020067 BFGS: 845 17:10:59 -2285.848271 12.909028 BFGS: 846 17:10:59 -2286.313303 12.767213 BFGS: 847 17:10:59 -2286.773621 12.663520 BFGS: 848 17:11:00 -2287.230193 12.526106 BFGS: 849 17:11:00 -2287.682663 12.430082 BFGS: 850 17:11:00 -2288.127484 12.303714 BFGS: 851 17:11:00 -2288.569982 12.215884 BFGS: 852 17:11:00 -2289.009191 12.091656 BFGS: 853 17:11:00 -2289.445686 12.006668 BFGS: 854 17:11:01 -2289.878806 11.888998 BFGS: 855 17:11:01 -2290.308327 11.806600 BFGS: 856 17:11:01 -2290.734271 11.696185 BFGS: 857 17:11:02 -2291.156081 11.617449 BFGS: 858 17:11:02 -2291.574220 11.515424 BFGS: 859 17:11:02 -2291.989112 11.439899 BFGS: 860 17:11:03 -2292.398231 11.344752 BFGS: 861 17:11:03 -2292.804996 11.276437 BFGS: 862 17:11:03 -2293.208800 11.189575 BFGS: 863 17:11:04 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-2730.609869 3.127459 BFGS: 2313 17:16:19 -2730.758255 3.066333 BFGS: 2314 17:16:19 -2730.871306 2.986887 BFGS: 2315 17:16:19 -2730.976302 2.897237 BFGS: 2316 17:16:19 -2731.083421 2.789415 BFGS: 2317 17:16:20 -2731.195577 2.665063 BFGS: 2318 17:16:20 -2731.316160 2.516495 BFGS: 2319 17:16:20 -2731.445611 2.341872 BFGS: 2320 17:16:20 -2731.590978 2.125268 BFGS: 2321 17:16:20 -2731.739857 1.872330 BFGS: 2322 17:16:20 -2731.857368 1.650180 BFGS: 2323 17:16:20 -2731.954858 1.577926 BFGS: 2324 17:16:21 -2732.038597 1.520453 BFGS: 2325 17:16:21 -2732.111641 1.471722 BFGS: 2326 17:16:21 -2732.178346 1.428501 BFGS: 2327 17:16:21 -2732.240310 1.384277 BFGS: 2328 17:16:21 -2732.297363 1.338419 BFGS: 2329 17:16:22 -2732.346643 1.319343 BFGS: 2330 17:16:22 -2732.384395 1.319196 BFGS: 2331 17:16:22 -2732.413400 1.310013 BFGS: 2332 17:16:22 -2732.435140 1.304890 BFGS: 2333 17:16:23 -2732.450234 1.317547 BFGS: 2334 17:16:23 -2732.458971 1.320391 BFGS: 2335 17:16:23 -2732.461876 1.310404 BFGS: 2336 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BFGS: 2360 17:16:26 -2732.800210 1.266390 BFGS: 2361 17:16:26 -2732.800272 1.259700 BFGS: 2362 17:16:26 -2732.800310 1.255463 BFGS: 2363 17:16:27 -2732.800336 1.252051 BFGS: 2364 17:16:27 -2732.800350 1.251855 BFGS: 2365 17:16:27 -2732.800359 1.253464 BFGS: 2366 17:16:27 -2732.800365 1.256235 BFGS: 2367 17:16:27 -2732.800370 1.259992 BFGS: 2368 17:16:27 -2732.800373 1.262508 BFGS: 2369 17:16:27 -2732.800375 1.263854 BFGS: 2370 17:16:28 -2732.800376 1.263990 BFGS: 2371 17:16:28 -2732.800377 1.263515 BFGS: 2372 17:16:28 -2732.800377 1.262935 BFGS: 2373 17:16:28 -2732.800378 1.262367 BFGS: 2374 17:16:28 -2732.800378 1.262124 BFGS: 2375 17:16:28 -2732.800378 1.262064 BFGS: 2376 17:16:28 -2732.800378 1.262127 BFGS: 2377 17:16:29 -2732.800378 1.262314 BFGS: 2378 17:16:29 -2732.800378 1.262382 BFGS: 2379 17:16:29 -2732.800378 1.262471 BFGS: 2380 17:16:29 -2732.800378 1.262446 BFGS: 2381 17:16:29 -2732.800378 1.262391 BFGS: 2382 17:16:29 -2732.800378 1.262329 BFGS: 2383 17:16:30 -2732.800378 1.262278 BFGS: 2384 17:16:30 -2732.800378 1.262257 BFGS: 2385 17:16:30 -2732.800378 1.262254 BFGS: 2386 17:16:30 -2732.800378 1.262263 BFGS: 2387 17:16:30 -2732.800378 1.262281 BFGS: 2388 17:16:30 -2732.800378 1.262292 BFGS: 2389 17:16:31 -2732.800378 1.262308 BFGS: 2390 17:16:31 -2732.800378 1.262313 BFGS: 2391 17:16:31 -2732.800378 1.262318 BFGS: 2392 17:16:31 -2732.800378 1.262317 BFGS: 2393 17:16:31 -2732.800378 1.262314 BFGS: 2394 17:16:31 -2732.800378 1.262308 BFGS: 2395 17:16:31 -2732.800378 1.262295 BFGS: 2396 17:16:32 -2732.800378 1.262276 BFGS: 2397 17:16:32 -2732.800378 1.262243 BFGS: 2398 17:16:32 -2732.800378 1.262194 BFGS: 2399 17:16:32 -2732.800378 1.262122 BFGS: 2400 17:16:32 -2732.800378 1.262023 BFGS: 2401 17:16:32 -2732.800378 1.261893 BFGS: 2402 17:16:33 -2732.800378 1.261747 BFGS: 2403 17:16:33 -2732.800378 1.261620 BFGS: 2404 17:16:33 -2732.800378 1.261598 BFGS: 2405 17:16:33 -2732.800379 1.261760 BFGS: 2406 17:16:33 -2732.800360 1.262750 BFGS: 2407 17:16:33 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BFGS: 2455 17:16:42 -2732.800381 1.258451 BFGS: 2456 17:16:42 -2732.800384 1.256063 BFGS: 2457 17:16:42 -2732.800392 1.252075 BFGS: 2458 17:16:42 -2732.800412 1.245488 BFGS: 2459 17:16:42 -2732.800463 1.234736 BFGS: 2460 17:16:43 -2732.800589 1.217413 BFGS: 2461 17:16:43 -2732.800903 1.189921 BFGS: 2462 17:16:43 -2732.801683 1.147052 BFGS: 2463 17:16:43 -2732.803614 1.081580 BFGS: 2464 17:16:43 -2732.808383 0.984158 BFGS: 2465 17:16:44 -2732.820134 0.954964 BFGS: 2466 17:16:44 -2732.849039 0.946955 BFGS: 2467 17:16:44 -2732.873501 0.942345 BFGS: 2468 17:16:44 -2732.899248 0.938067 BFGS: 2469 17:16:44 -2732.926771 0.933900 BFGS: 2470 17:16:44 -2732.955833 0.929773 BFGS: 2471 17:16:45 -2732.986593 0.925368 BFGS: 2472 17:16:45 -2733.018673 0.920980 BFGS: 2473 17:16:45 -2733.051477 0.916623 BFGS: 2474 17:16:45 -2733.085858 0.912023 BFGS: 2475 17:16:45 -2733.121283 0.907289 BFGS: 2476 17:16:45 -2733.156337 0.902807 BFGS: 2477 17:16:45 -2733.193695 0.897904 BFGS: 2478 17:16:45 -2733.230527 0.898235 BFGS: 2479 17:16:46 -2733.269512 0.907041 BFGS: 2480 17:16:46 -2733.308232 0.914262 BFGS: 2481 17:16:46 -2733.345700 0.919268 BFGS: 2482 17:16:46 -2733.386064 0.924720 BFGS: 2483 17:16:46 -2733.424533 0.928994 BFGS: 2484 17:16:46 -2733.466974 0.932829 BFGS: 2485 17:16:46 -2733.510017 0.935516 BFGS: 2486 17:16:47 -2733.553020 0.937294 BFGS: 2487 17:16:47 -2733.595921 0.938287 BFGS: 2488 17:16:47 -2733.638671 0.948344 BFGS: 2489 17:16:47 -2733.681300 0.962306 BFGS: 2490 17:16:47 -2733.723783 0.976282 BFGS: 2491 17:16:47 -2733.766114 0.990309 BFGS: 2492 17:16:47 -2733.808274 1.004361 BFGS: 2493 17:16:48 -2733.850250 1.018448 BFGS: 2494 17:16:48 -2733.892031 1.032562 BFGS: 2495 17:16:48 -2733.933695 1.046783 BFGS: 2496 17:16:48 -2733.974781 1.061967 BFGS: 2497 17:16:48 -2734.015588 1.076408 BFGS: 2498 17:16:49 -2734.056351 1.090702 BFGS: 2499 17:16:49 -2734.096769 1.104967 BFGS: 2500 17:16:49 -2734.137117 1.119235 BFGS: 2501 17:16:49 -2734.177276 1.133501 BFGS: 2502 17:16:50 -2734.217212 1.147736 BFGS: 2503 17:16:50 -2734.256892 1.161958 BFGS: 2504 17:16:50 -2734.296337 1.176190 BFGS: 2505 17:16:50 -2734.335427 1.190588 BFGS: 2506 17:16:51 -2734.374195 1.204805 BFGS: 2507 17:16:51 -2734.413005 1.217860 BFGS: 2508 17:16:51 -2734.451257 1.232555 BFGS: 2509 17:16:51 -2734.489324 1.246512 BFGS: 2510 17:16:52 -2734.527137 1.260695 BFGS: 2511 17:16:52 -2734.564589 1.274803 BFGS: 2512 17:16:52 -2734.601730 1.288915 BFGS: 2513 17:16:53 -2734.638674 1.302925 BFGS: 2514 17:16:53 -2734.675358 1.316948 BFGS: 2515 17:16:53 -2734.711956 1.331675 BFGS: 2516 17:16:54 -2734.748031 1.346077 BFGS: 2517 17:16:54 -2734.783852 1.359962 BFGS: 2518 17:16:54 -2734.819375 1.373951 BFGS: 2519 17:16:54 -2734.854513 1.387751 BFGS: 2520 17:16:54 -2734.889448 1.401889 BFGS: 2521 17:16:54 -2734.924055 1.415737 BFGS: 2522 17:16:55 -2734.957785 1.429237 BFGS: 2523 17:16:55 -2734.991635 1.443101 BFGS: 2524 17:16:55 -2735.025120 1.456802 BFGS: 2525 17:16:55 -2735.058434 1.470318 BFGS: 2526 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2.056701 BFGS: 2574 17:17:03 -2736.299869 2.065890 BFGS: 2575 17:17:03 -2736.317188 2.077748 BFGS: 2576 17:17:03 -2736.334288 2.087557 BFGS: 2577 17:17:03 -2736.350995 2.098820 BFGS: 2578 17:17:03 -2736.367419 2.108366 BFGS: 2579 17:17:04 -2736.383523 2.119310 BFGS: 2580 17:17:04 -2736.399311 2.128790 BFGS: 2581 17:17:04 -2736.414789 2.139516 BFGS: 2582 17:17:04 -2736.429964 2.148963 BFGS: 2583 17:17:04 -2736.444848 2.159377 BFGS: 2584 17:17:04 -2736.459289 2.169231 BFGS: 2585 17:17:04 -2736.473502 2.179594 BFGS: 2586 17:17:05 -2736.487475 2.188920 BFGS: 2587 17:17:05 -2736.501141 2.198962 BFGS: 2588 17:17:05 -2736.514515 2.207997 BFGS: 2589 17:17:05 -2736.527590 2.217798 BFGS: 2590 17:17:05 -2736.540382 2.226614 BFGS: 2591 17:17:05 -2736.552896 2.236303 BFGS: 2592 17:17:05 -2736.564955 2.245078 BFGS: 2593 17:17:05 -2736.576878 2.253917 BFGS: 2594 17:17:06 -2736.588246 2.260573 BFGS: 2595 17:17:06 -2736.599665 2.269467 BFGS: 2596 17:17:06 -2736.610683 2.277852 BFGS: 2597 17:17:06 -2736.621588 2.287582 BFGS: 2598 17:17:06 -2736.632190 2.295770 BFGS: 2599 17:17:06 -2736.642548 2.304674 BFGS: 2600 17:17:07 -2736.652591 2.312970 BFGS: 2601 17:17:07 -2736.662396 2.321334 BFGS: 2602 17:17:07 -2736.671933 2.329656 BFGS: 2603 17:17:07 -2736.681204 2.337961 BFGS: 2604 17:17:07 -2736.690183 2.346109 BFGS: 2605 17:17:07 -2736.698915 2.354006 BFGS: 2606 17:17:07 -2736.707385 2.361931 BFGS: 2607 17:17:08 -2736.715593 2.369774 BFGS: 2608 17:17:08 -2736.723541 2.377423 BFGS: 2609 17:17:08 -2736.731308 2.385918 BFGS: 2610 17:17:08 -2736.738781 2.393014 BFGS: 2611 17:17:08 -2736.745990 2.400680 BFGS: 2612 17:17:09 -2736.752942 2.407778 BFGS: 2613 17:17:09 -2736.759645 2.415147 BFGS: 2614 17:17:09 -2736.766089 2.422142 BFGS: 2615 17:17:09 -2736.772298 2.429301 BFGS: 2616 17:17:10 -2736.778273 2.436179 BFGS: 2617 17:17:10 -2736.784016 2.443091 BFGS: 2618 17:17:10 -2736.789535 2.449768 BFGS: 2619 17:17:10 -2736.794813 2.456704 BFGS: 2620 17:17:11 -2736.799879 2.463006 BFGS: 2621 17:17:11 -2736.804728 2.469608 BFGS: 2622 17:17:11 -2736.809364 2.475880 BFGS: 2623 17:17:11 -2736.813812 2.482272 BFGS: 2624 17:17:11 -2736.817953 2.488740 BFGS: 2625 17:17:11 -2736.821956 2.494371 BFGS: 2626 17:17:12 -2736.825803 2.501109 BFGS: 2627 17:17:12 -2736.829476 2.506747 BFGS: 2628 17:17:12 -2736.832975 2.513209 BFGS: 2629 17:17:12 -2736.836290 2.518658 BFGS: 2630 17:17:12 -2736.839429 2.525055 BFGS: 2631 17:17:12 -2736.842384 2.530096 BFGS: 2632 17:17:13 -2736.845167 2.536539 BFGS: 2633 17:17:13 -2736.847776 2.541523 BFGS: 2634 17:17:13 -2736.850263 2.547836 BFGS: 2635 17:17:13 -2736.852538 2.554122 BFGS: 2636 17:17:13 -2736.854675 2.559872 BFGS: 2637 17:17:14 -2736.856673 2.565973 BFGS: 2638 17:17:14 -2736.858532 2.571689 BFGS: 2639 17:17:14 -2736.860249 2.578013 BFGS: 2640 17:17:15 -2736.861874 2.583821 BFGS: 2641 17:17:15 -2736.863336 2.589887 BFGS: 2642 17:17:15 -2736.864676 2.594525 BFGS: 2643 17:17:15 -2736.865893 2.602998 BFGS: 2644 17:17:15 -2736.866987 2.608572 BFGS: 2645 17:17:16 -2736.867953 2.617652 BFGS: 2646 17:17:16 -2736.868797 2.623834 BFGS: 2647 17:17:16 -2736.869520 2.634285 BFGS: 2648 17:17:16 -2736.870122 2.641616 BFGS: 2649 17:17:16 -2736.870612 2.654869 BFGS: 2650 17:17:16 -2736.870991 2.664028 BFGS: 2651 17:17:17 -2736.871258 2.681662 BFGS: 2652 17:17:17 -2736.871491 2.688914 BFGS: 2653 17:17:17 -2736.871821 2.707567 BFGS: 2654 17:17:17 -2736.872193 2.711017 BFGS: 2655 17:17:17 -2736.872426 2.711779 BFGS: 2656 17:17:17 -2736.872520 2.703198 BFGS: 2657 17:17:18 -2736.872568 2.698406 BFGS: 2658 17:17:18 -2736.872600 2.694935 BFGS: 2659 17:17:18 -2736.872623 2.693923 BFGS: 2660 17:17:18 -2736.872639 2.695681 BFGS: 2661 17:17:18 -2736.872646 2.697506 BFGS: 2662 17:17:19 -2736.872650 2.699956 BFGS: 2663 17:17:19 -2736.872652 2.701221 BFGS: 2664 17:17:19 -2736.872653 2.702533 BFGS: 2665 17:17:19 -2736.872653 2.702943 BFGS: 2666 17:17:19 -2736.872653 2.703060 BFGS: 2667 17:17:20 -2736.872654 2.702932 BFGS: 2668 17:17:20 -2736.872654 2.702480 BFGS: 2669 17:17:20 -2736.872654 2.702350 BFGS: 2670 17:17:20 -2736.872654 2.702022 BFGS: 2671 17:17:21 -2736.872654 2.702008 BFGS: 2672 17:17:21 -2736.872654 2.701997 BFGS: 2673 17:17:21 -2736.872654 2.702008 BFGS: 2674 17:17:21 -2736.872654 2.702033 BFGS: 2675 17:17:22 -2736.872654 2.702030 BFGS: 2676 17:17:22 -2736.872654 2.702037 BFGS: 2677 17:17:22 -2736.872654 2.702019 BFGS: 2678 17:17:23 -2736.872654 2.702016 BFGS: 2679 17:17:23 -2736.872654 2.701980 BFGS: 2680 17:17:23 -2736.872654 2.701963 BFGS: 2681 17:17:23 -2736.872654 2.701894 BFGS: 2682 17:17:24 -2736.872654 2.701844 BFGS: 2683 17:17:24 -2736.872654 2.701708 BFGS: 2684 17:17:24 -2736.872655 2.701582 BFGS: 2685 17:17:24 -2736.872657 2.701298 BFGS: 2686 17:17:24 -2736.872661 2.700990 BFGS: 2687 17:17:24 -2736.872673 2.700363 BFGS: 2688 17:17:25 -2736.872703 2.699600 BFGS: 2689 17:17:25 -2736.872782 2.698128 BFGS: 2690 17:17:25 -2736.872989 2.696119 BFGS: 2691 17:17:25 -2736.873530 2.692271 BFGS: 2692 17:17:25 -2736.874942 2.686185 BFGS: 2693 17:17:26 -2736.878630 2.673879 BFGS: 2694 17:17:26 -2736.888233 2.650553 BFGS: 2695 17:17:26 -2736.913087 2.599125 BFGS: 2696 17:17:27 -2736.976220 2.488403 BFGS: 2697 17:17:27 -2737.040910 2.396500 BFGS: 2698 17:17:27 -2737.099339 2.328449 BFGS: 2699 17:17:27 -2737.156266 2.269838 BFGS: 2700 17:17:27 -2737.213548 2.215081 BFGS: 2701 17:17:27 -2737.270524 2.163040 BFGS: 2702 17:17:27 -2737.327265 2.112894 BFGS: 2703 17:17:28 -2737.383596 2.063884 BFGS: 2704 17:17:28 -2737.439431 2.015711 BFGS: 2705 17:17:28 -2737.494657 1.968025 BFGS: 2706 17:17:28 -2737.549188 1.920648 BFGS: 2707 17:17:28 -2737.602810 1.873664 BFGS: 2708 17:17:29 -2737.655715 1.826351 BFGS: 2709 17:17:29 -2737.707721 1.779126 BFGS: 2710 17:17:29 -2737.757725 1.733921 BFGS: 2711 17:17:29 -2737.807667 1.686145 BFGS: 2712 17:17:30 -2737.856670 1.638659 BFGS: 2713 17:17:30 -2737.904586 1.590518 BFGS: 2714 17:17:30 -2737.951492 1.542180 BFGS: 2715 17:17:30 -2737.997041 1.494288 BFGS: 2716 17:17:30 -2738.041050 1.445690 BFGS: 2717 17:17:30 -2738.084560 1.396895 BFGS: 2718 17:17:30 -2738.126557 1.347030 BFGS: 2719 17:17:31 -2738.167641 1.297163 BFGS: 2720 17:17:31 -2738.205772 1.249604 BFGS: 2721 17:17:31 -2738.244573 1.198553 BFGS: 2722 17:17:31 -2738.281059 1.148043 BFGS: 2723 17:17:31 -2738.317011 1.096642 BFGS: 2724 17:17:31 -2738.350677 1.044857 BFGS: 2725 17:17:31 -2738.384560 0.994057 BFGS: 2726 17:17:32 -2738.415185 0.940335 BFGS: 2727 17:17:32 -2738.445947 0.889803 BFGS: 2728 17:17:32 -2738.473724 0.833462 BFGS: 2729 17:17:32 -2738.500855 0.785076 BFGS: 2730 17:17:32 -2738.525628 0.726377 BFGS: 2731 17:17:33 -2738.549986 0.678380 BFGS: 2732 17:17:33 -2738.570258 0.621550 BFGS: 2733 17:17:33 -2738.591716 0.574318 BFGS: 2734 17:17:33 -2738.610075 0.510398 BFGS: 2735 17:17:33 -2738.627091 0.461359 BFGS: 2736 17:17:33 -2738.642426 0.399590 BFGS: 2737 17:17:34 -2738.655471 0.348299 BFGS: 2738 17:17:34 -2738.667065 0.288680 BFGS: 2739 17:17:34 -2738.676368 0.236094 BFGS: 2740 17:17:34 -2738.684206 0.176505 BFGS: 2741 17:17:34 -2738.689630 0.124580 BFGS: 2742 17:17:34 -2738.693453 0.064767 BFGS: 2743 17:17:34 -2738.695000 0.070156 BFGS: 2744 17:17:34 -2738.695151 0.053643 BFGS: 2745 17:17:35 -2738.695180 0.023905 BFGS: 2746 17:17:35 -2738.695185 0.008980 BFGS: 2747 17:17:35 -2738.695187 0.002170 BFGS: 2748 17:17:35 -2738.695188 0.002108 BFGS: 2749 17:17:35 -2738.695188 0.000913 BFGS: 2750 17:17:35 -2738.695188 0.000147 BFGS: 2751 17:17:36 -2738.695188 0.000195 BFGS: 2752 17:17:36 -2738.695188 0.000069 BFGS: 2753 17:17:36 -2738.695188 0.000014 BFGS: 2754 17:17:36 -2738.695188 0.000012 BFGS: 2755 17:17:37 -2738.695188 0.000005 BFGS: 2756 17:17:37 -2738.695188 0.000002 BFGS: 2757 17:17:37 -2738.695188 0.000000 BFGS: 2758 17:17:37 -2738.695188 0.000000 BFGS: 2759 17:17:38 -2738.695188 0.000000 BFGS: 2760 17:17:38 -2738.695188 0.000000 BFGS: 2761 17:17:38 -2738.695188 0.000000 BFGS: 2762 17:17:39 -2738.695188 0.000000 BFGS: 2763 17:17:39 -2738.695188 0.000000 Minimization converged after 2763 steps. Maximum force component: 6.5592800362878544e-09 eV/Angstrom Maximum stress component: 7.058959696882041e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.73462753] [0.5 0. 0.73462753] [0. 0.5 0.23462753] [0.5 0.5 0.23462753] [0. 0. 0.24244772] [0.5 0. 0.24244772] [0. 0.5 0.74244772] [0.5 0.5 0.74244772] [0.25 0.07831355 0.30814582] [0.75 0.92168645 0.30814582] [0.25 0.57831355 0.80814582] [0.75 0.42168645 0.80814582] [0.25 0.12902835 0.79964722] [0.75 0.87097165 0.79964722] [0.25 0.62902835 0.29964722] [0.75 0.37097165 0.29964722] [0.34216617 0.43011322 0.46464201] [0.65783383 0.56988678 0.46464201] [0.84216617 0.56988678 0.46464201] [0.15783383 0.43011322 0.46464201] [0.34216617 0.93011322 0.96464201] [0.65783383 0.06988678 0.96464201] [0.84216617 0.06988678 0.96464201] [0.15783383 0.93011322 0.96464201] [0.34938723 0.89982424 0.47007207] [0.65061277 0.10017576 0.47007207] [0.84938723 0.10017576 0.47007207] [0.15061277 0.89982424 0.47007207] [0.34938723 0.39982424 0.97007207] [0.65061277 0.60017576 0.97007207] [0.84938723 0.60017576 0.97007207] [0.15061277 0.39982424 0.97007207] [0.25 0.84062186 0.75500335] [0.75 0.15937814 0.75500335] [0.25 0.34062186 0.25500335] [0.75 0.65937814 0.25500335] [0.25 0.32050871 0.1529918 ] [0.75 0.67949129 0.1529918 ] [0.25 0.82050871 0.6529918 ] [0.75 0.17949129 0.6529918 ] [0.44461478 0.71657768 0.31554125] [0.55538522 0.28342232 0.31554125] [0.94461478 0.28342232 0.31554125] [0.05538522 0.71657768 0.31554125] [0.44461478 0.21657768 0.81554125] [0.55538522 0.78342232 0.81554125] [0.94461478 0.78342232 0.81554125] [0.05538522 0.21657768 0.81554125] [0.25 0.26906369 0.03172574] [0.75 0.73093631 0.03172574] [0.25 0.76906369 0.53172574] [0.75 0.23093631 0.53172574] [0.25 0.76988097 0.77824724] [0.75 0.23011903 0.77824724] [0.25 0.26988097 0.27824724] [0.75 0.73011903 0.27824724] [0.49567436 0.69511754 0.97277045] [0.50432564 0.30488246 0.97277045] [0.99567436 0.30488246 0.97277045] [0.00432564 0.69511754 0.97277045] [0.49567436 0.19511754 0.47277045] [0.50432564 0.80488246 0.47277045] [0.99567436 0.80488246 0.47277045] [0.00432564 0.19511754 0.47277045] [0.40048487 0.6708151 0.3754266 ] [0.59951513 0.3291849 0.3754266 ] [0.90048487 0.3291849 0.3754266 ] [0.09951513 0.6708151 0.3754266 ] [0.40048487 0.1708151 0.8754266 ] [0.59951513 0.8291849 0.8754266 ] [0.90048487 0.8291849 0.8754266 ] [0.09951513 0.1708151 0.8754266 ] [0.42730253 0.76155817 0.44077598] [0.57269747 0.23844183 0.44077598] [0.92730253 0.23844183 0.44077598] [0.07269747 0.76155817 0.44077598] [0.42730253 0.26155817 0.94077598] [0.57269747 0.73844183 0.94077598] [0.92730253 0.73844183 0.94077598] [0.07269747 0.26155817 0.94077598] [0.41608475 0.65555925 0.98258507] [0.58391525 0.34444075 0.98258507] [0.91608475 0.34444075 0.98258507] [0.08391525 0.65555925 0.98258507] [0.41608475 0.15555925 0.48258507] [0.58391525 0.84444075 0.48258507] [0.91608475 0.84444075 0.48258507] [0.08391525 0.15555925 0.48258507] [0.4546423 0.16017348 0.26455599] [0.5453577 0.83982652 0.26455599] [0.9546423 0.83982652 0.26455599] [0.0453577 0.16017348 0.26455599] [0.4546423 0.66017348 0.76455599] [0.5453577 0.33982652 0.76455599] [0.9546423 0.33982652 0.76455599] [0.0453577 0.66017348 0.76455599] [0.42935373 0.23994943 0.36483629] [0.57064627 0.76005057 0.36483629] [0.92935373 0.76005057 0.36483629] [0.07064627 0.23994943 0.36483629] [0.42935373 0.73994943 0.86483629] [0.57064627 0.26005057 0.86483629] [0.92935373 0.26005057 0.86483629] [0.07064627 0.73994943 0.86483629] [0.40867449 0.61685021 0.57932414] [0.59132551 0.38314979 0.57932414] [0.90867449 0.38314979 0.57932414] [0.09132551 0.61685021 0.57932414] [0.40867449 0.11685021 0.07932414] [0.59132551 0.88314979 0.07932414] [0.90867449 0.88314979 0.07932414] [0.09132551 0.11685021 0.07932414] [0.45212923 0.28926135 0.16415005] [0.54787077 0.71073865 0.16415005] [0.95212923 0.71073865 0.16415005] [0.04787077 0.28926135 0.16415005] [0.45212923 0.78926135 0.66415005] [0.54787077 0.21073865 0.66415005] [0.95212923 0.21073865 0.66415005] [0.04787077 0.78926135 0.66415005] [0.48758622 0.76474309 0.26262949] [0.51241378 0.23525691 0.26262949] [0.98758622 0.23525691 0.26262949] [0.01241378 0.76474309 0.26262949] [0.48758622 0.26474309 0.76262949] [0.51241378 0.73525691 0.76262949] [0.98758622 0.73525691 0.76262949] [0.01241378 0.26474309 0.76262949] [0.53542681 0.32628972 0.18851004] [0.46457319 0.67371028 0.18851004] [0.03542681 0.67371028 0.18851004] [0.96457319 0.32628972 0.18851004] [0.53542681 0.82628972 0.68851004] [0.46457319 0.17371028 0.68851004] [0.03542681 0.17371028 0.68851004] [0.96457319 0.82628972 0.68851004] [0.37707013 0.75593012 0.14843429] [0.62292987 0.24406988 0.14843429] [0.87707013 0.24406988 0.14843429] [0.12292987 0.75593012 0.14843429] [0.37707013 0.25593012 0.64843429] [0.62292987 0.74406988 0.64843429] [0.87707013 0.74406988 0.64843429] [0.12292987 0.25593012 0.64843429] [0.50753283 0.67277362 0.4869453 ] [0.49246717 0.32722638 0.4869453 ] [0.00753283 0.32722638 0.4869453 ] [0.99246717 0.67277362 0.4869453 ] [0.50753283 0.17277362 0.9869453 ] [0.49246717 0.82722638 0.9869453 ] [0.00753283 0.82722638 0.9869453 ] [0.99246717 0.17277362 0.9869453 ] [0.34986842 0.72134097 0.65099945] [0.65013158 0.27865903 0.65099945] [0.84986842 0.27865903 0.65099945] [0.15013158 0.72134097 0.65099945] [0.34986842 0.22134097 0.15099945] [0.65013158 0.77865903 0.15099945] [0.84986842 0.77865903 0.15099945] [0.15013158 0.22134097 0.15099945]] cellpar = Cell([14.809972441388839, 13.58419717327025, 5.4193587178480405]) forces = [[ 0.00000000e+00 0.00000000e+00 2.20612270e-10] [ 0.00000000e+00 0.00000000e+00 2.20612270e-10] [ 0.00000000e+00 0.00000000e+00 2.20612270e-10] [ 0.00000000e+00 0.00000000e+00 2.20612270e-10] [ 0.00000000e+00 0.00000000e+00 1.09062014e-09] [ 0.00000000e+00 0.00000000e+00 1.09062014e-09] [ 0.00000000e+00 0.00000000e+00 1.09062014e-09] [ 0.00000000e+00 0.00000000e+00 1.09062014e-09] [ 0.00000000e+00 -5.05171997e-10 -5.72352914e-10] [-1.16830083e-29 5.05171997e-10 -5.72352914e-10] [ 0.00000000e+00 -5.05171997e-10 -5.72352914e-10] [-8.76225620e-30 5.05171997e-10 -5.72352914e-10] [ 2.33660165e-29 -1.31984975e-10 -1.06775986e-09] [-2.33660165e-29 1.31984975e-10 -1.06775986e-09] [ 1.16830083e-29 -1.31984975e-10 -1.06775986e-09] [-1.16830083e-29 1.31984975e-10 -1.06775986e-09] [-2.31445762e-10 -3.12801651e-10 -1.89048240e-09] [ 2.31445762e-10 3.12801651e-10 -1.89048240e-09] [-2.31445762e-10 3.12801651e-10 -1.89048240e-09] [ 2.31445762e-10 -3.12801651e-10 -1.89048240e-09] [-2.31445762e-10 -3.12801651e-10 -1.89048240e-09] [ 2.31445762e-10 3.12801651e-10 -1.89048240e-09] [-2.31445762e-10 3.12801651e-10 -1.89048240e-09] [ 2.31445762e-10 -3.12801651e-10 -1.89048240e-09] [-2.61882336e-09 4.75495409e-10 9.52990198e-10] [ 2.61882336e-09 -4.75495409e-10 9.52990198e-10] [-2.61882336e-09 -4.75495409e-10 9.52990198e-10] [ 2.61882336e-09 4.75495409e-10 9.52990198e-10] [-2.61882336e-09 4.75495409e-10 9.52990198e-10] [ 2.61882336e-09 -4.75495409e-10 9.52990198e-10] [-2.61882336e-09 -4.75495409e-10 9.52990198e-10] [ 2.61882336e-09 4.75495409e-10 9.52990198e-10] [ 0.00000000e+00 2.33884814e-09 5.94483368e-10] [ 0.00000000e+00 -2.33884814e-09 5.94483368e-10] [ 0.00000000e+00 2.33884814e-09 5.94483368e-10] [ 0.00000000e+00 -2.33884814e-09 5.94483368e-10] [ 0.00000000e+00 3.03610314e-09 3.02512402e-09] [ 0.00000000e+00 -3.03610314e-09 3.02512402e-09] [ 1.46037603e-30 3.03610314e-09 3.02512402e-09] [ 0.00000000e+00 -3.03610314e-09 3.02512402e-09] [-2.61459223e-09 -4.95646581e-09 -4.94721531e-09] [ 2.61459223e-09 4.95646581e-09 -4.94721531e-09] [-2.61459223e-09 4.95646581e-09 -4.94721531e-09] [ 2.61459223e-09 -4.95646581e-09 -4.94721531e-09] [-2.61459223e-09 -4.95646581e-09 -4.94721531e-09] [ 2.61459223e-09 4.95646581e-09 -4.94721531e-09] [-2.61459223e-09 4.95646581e-09 -4.94721531e-09] [ 2.61459223e-09 -4.95646581e-09 -4.94721531e-09] [ 0.00000000e+00 -5.51311831e-10 -1.13926523e-09] [-4.67320331e-29 5.51311831e-10 -1.13926523e-09] [ 0.00000000e+00 -5.51311831e-10 -1.13926523e-09] [ 0.00000000e+00 5.51311831e-10 -1.13926523e-09] [ 0.00000000e+00 -1.35675459e-09 -2.73733300e-09] [ 9.34640661e-29 1.35675459e-09 -2.73733300e-09] [ 0.00000000e+00 -1.35675459e-09 -2.73733300e-09] [ 4.67320331e-29 1.35675459e-09 -2.73733300e-09] [-2.70195449e-10 -2.35911152e-10 -3.17705255e-10] [ 2.70195449e-10 2.35911152e-10 -3.17705255e-10] [-2.70195449e-10 2.35911152e-10 -3.17705255e-10] [ 2.70195449e-10 -2.35911152e-10 -3.17705255e-10] [-2.70195449e-10 -2.35911152e-10 -3.17705255e-10] [ 2.70195449e-10 2.35911152e-10 -3.17705255e-10] [-2.70195449e-10 2.35911152e-10 -3.17705255e-10] [ 2.70195449e-10 -2.35911152e-10 -3.17705255e-10] [ 1.46542741e-09 1.26475611e-09 1.11097309e-09] [-1.46542741e-09 -1.26475611e-09 1.11097309e-09] [ 1.46542741e-09 -1.26475611e-09 1.11097309e-09] [-1.46542741e-09 1.26475611e-09 1.11097309e-09] [ 1.46542741e-09 1.26475611e-09 1.11097309e-09] [-1.46542741e-09 -1.26475611e-09 1.11097309e-09] [ 1.46542741e-09 -1.26475611e-09 1.11097309e-09] [-1.46542741e-09 1.26475611e-09 1.11097309e-09] [ 8.77656925e-10 2.10431071e-09 4.66448830e-09] [-8.77656925e-10 -2.10431071e-09 4.66448830e-09] [ 8.77656925e-10 -2.10431071e-09 4.66448830e-09] [-8.77656925e-10 2.10431071e-09 4.66448830e-09] [ 8.77656925e-10 2.10431071e-09 4.66448830e-09] [-8.77656925e-10 -2.10431071e-09 4.66448830e-09] [ 8.77656925e-10 -2.10431071e-09 4.66448830e-09] [-8.77656925e-10 2.10431071e-09 4.66448830e-09] [ 6.21181206e-10 2.38032017e-10 1.38689651e-09] [-6.21181206e-10 -2.38032017e-10 1.38689651e-09] [ 6.21181206e-10 -2.38032017e-10 1.38689651e-09] [-6.21181206e-10 2.38032017e-10 1.38689651e-09] [ 6.21181206e-10 2.38032017e-10 1.38689651e-09] [-6.21181206e-10 -2.38032017e-10 1.38689651e-09] [ 6.21181206e-10 -2.38032017e-10 1.38689651e-09] [-6.21181206e-10 2.38032017e-10 1.38689651e-09] [ 2.68923358e-09 2.28926738e-09 3.86722876e-09] [-2.68923358e-09 -2.28926738e-09 3.86722876e-09] [ 2.68923358e-09 -2.28926738e-09 3.86722876e-09] [-2.68923358e-09 2.28926738e-09 3.86722876e-09] [ 2.68923358e-09 2.28926738e-09 3.86722876e-09] [-2.68923358e-09 -2.28926738e-09 3.86722876e-09] [ 2.68923358e-09 -2.28926738e-09 3.86722876e-09] [-2.68923358e-09 2.28926738e-09 3.86722876e-09] [ 4.77828419e-09 -5.82556675e-10 -1.80590357e-09] [-4.77828419e-09 5.82556675e-10 -1.80590357e-09] [ 4.77828419e-09 5.82556675e-10 -1.80590357e-09] [-4.77828419e-09 -5.82556675e-10 -1.80590357e-09] [ 4.77828419e-09 -5.82556675e-10 -1.80590357e-09] [-4.77828419e-09 5.82556675e-10 -1.80590357e-09] [ 4.77828419e-09 5.82556675e-10 -1.80590357e-09] [-4.77828419e-09 -5.82556675e-10 -1.80590357e-09] [-5.49664331e-10 -4.17684474e-10 -1.12084107e-09] [ 5.49664331e-10 4.17684474e-10 -1.12084107e-09] [-5.49664331e-10 4.17684474e-10 -1.12084107e-09] [ 5.49664331e-10 -4.17684474e-10 -1.12084107e-09] [-5.49664331e-10 -4.17684474e-10 -1.12084107e-09] [ 5.49664331e-10 4.17684474e-10 -1.12084107e-09] [-5.49664331e-10 4.17684474e-10 -1.12084107e-09] [ 5.49664331e-10 -4.17684474e-10 -1.12084107e-09] [-1.31486714e-09 3.64186198e-10 -5.15798114e-11] [ 1.31486714e-09 -3.64186198e-10 -5.15798114e-11] [-1.31486714e-09 -3.64186198e-10 -5.15798114e-11] [ 1.31486714e-09 3.64186198e-10 -5.15798114e-11] [-1.31486714e-09 3.64186198e-10 -5.15798114e-11] [ 1.31486714e-09 -3.64186198e-10 -5.15798114e-11] [-1.31486714e-09 -3.64186198e-10 -5.15798114e-11] [ 1.31486714e-09 3.64186198e-10 -5.15798114e-11] [ 3.23112579e-09 -2.70652691e-10 2.34950463e-09] [-3.23112579e-09 2.70652691e-10 2.34950463e-09] [ 3.23112579e-09 2.70652691e-10 2.34950463e-09] [-3.23112579e-09 -2.70652691e-10 2.34950463e-09] [ 3.23112579e-09 -2.70652691e-10 2.34950463e-09] [-3.23112579e-09 2.70652691e-10 2.34950463e-09] [ 3.23112579e-09 2.70652691e-10 2.34950463e-09] [-3.23112579e-09 -2.70652691e-10 2.34950463e-09] [ 2.63085368e-09 -1.13862472e-09 2.03131608e-09] [-2.63085368e-09 1.13862472e-09 2.03131608e-09] [ 2.63085368e-09 1.13862472e-09 2.03131608e-09] [-2.63085368e-09 -1.13862472e-09 2.03131608e-09] [ 2.63085368e-09 -1.13862472e-09 2.03131608e-09] [-2.63085368e-09 1.13862472e-09 2.03131608e-09] [ 2.63085368e-09 1.13862472e-09 2.03131608e-09] [-2.63085368e-09 -1.13862472e-09 2.03131608e-09] [-2.26930940e-09 -8.86947691e-10 1.28727896e-09] [ 2.26930940e-09 8.86947691e-10 1.28727896e-09] [-2.26930940e-09 8.86947691e-10 1.28727896e-09] [ 2.26930940e-09 -8.86947691e-10 1.28727896e-09] [-2.26930940e-09 -8.86947691e-10 1.28727896e-09] [ 2.26930940e-09 8.86947691e-10 1.28727896e-09] [-2.26930940e-09 8.86947691e-10 1.28727896e-09] [ 2.26930940e-09 -8.86947691e-10 1.28727896e-09] [ 2.17635999e-09 2.63315897e-09 -6.55928004e-09] [-2.17635999e-09 -2.63315897e-09 -6.55928004e-09] [ 2.17635999e-09 -2.63315897e-09 -6.55928004e-09] [-2.17635999e-09 2.63315897e-09 -6.55928004e-09] [ 2.17635999e-09 2.63315897e-09 -6.55928004e-09] [-2.17635999e-09 -2.63315897e-09 -6.55928004e-09] [ 2.17635999e-09 -2.63315897e-09 -6.55928004e-09] [-2.17635999e-09 2.63315897e-09 -6.55928004e-09] [-1.92427473e-10 -1.58836175e-09 -6.64744843e-10] [ 1.92427473e-10 1.58836175e-09 -6.64744843e-10] [-1.92427473e-10 1.58836175e-09 -6.64744843e-10] [ 1.92427473e-10 -1.58836175e-09 -6.64744843e-10] [-1.92427473e-10 -1.58836175e-09 -6.64744843e-10] [ 1.92427473e-10 1.58836175e-09 -6.64744843e-10] [-1.92427473e-10 1.58836175e-09 -6.64744843e-10] [ 1.92427473e-10 -1.58836175e-09 -6.64744843e-10]] stress = [ 8.85569316e-12 7.05895970e-11 -1.88077475e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -17.116844923958585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0