element(s): ['Mo', 'Se'] AFLOW prototype label: A9B11_oC80_63_cfgh_cf2gh Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0426', '1.1038729', '0.94800957', '0.3511445', '0.010403276', '0.17723473', '0.12935709', '0.35002865', '0.019815048', '0.81095288', '0.12125573', '0.31879004', '0.95631994', '0.64199209', '0.24058334', '0.30924871', '0.79137187', '0.12561199', '0.17652739', '0.11601382', '0.021870695'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0. 0.3511445 0.25 ] [0. 0.17723473 0.12935709] [0.81095288 0.12125573 0.25 ] [0.30924871 0.79137187 0.12561199] [0. 0.01040328 0.25 ] [0. 0.35002865 0.01981505] [0.31879004 0.95631994 0.25 ] [0.64199209 0.24058334 0.25 ] [0.17652739 0.11601382 0.02187069]] spacegroup = 63 cell = [[12.0426, 0, 0], [0, 13.2935, 0], [0, 0, 11.4165]] ========================================= Step Time Energy fmax BFGS: 0 16:02:47 -1039.362139 137.236307 BFGS: 1 16:02:47 -1181.962514 85.750395 BFGS: 2 16:02:48 -1236.212449 72.435998 BFGS: 3 16:02:48 -1278.236840 68.021266 BFGS: 4 16:02:48 -1312.666271 52.422087 BFGS: 5 16:02:48 -1344.621435 47.925785 BFGS: 6 16:02:49 -1368.234899 39.138272 BFGS: 7 16:02:49 -1389.301681 35.939353 BFGS: 8 16:02:49 -1405.643758 31.911393 BFGS: 9 16:02:49 -1416.492642 28.053416 BFGS: 10 16:02:49 -1424.768585 25.298893 BFGS: 11 16:02:49 -1431.212716 21.561417 BFGS: 12 16:02:49 -1436.568648 19.859143 BFGS: 13 16:02:49 -1441.056042 16.549202 BFGS: 14 16:02:50 -1444.882120 14.936196 BFGS: 15 16:02:50 -1448.206867 13.000439 BFGS: 16 16:02:50 -1451.159221 11.557113 BFGS: 17 16:02:50 -1453.847202 10.231316 BFGS: 18 16:02:50 -1456.352040 9.125448 BFGS: 19 16:02:50 -1458.722891 8.157608 BFGS: 20 16:02:50 -1461.006819 7.399587 BFGS: 21 16:02:50 -1463.224028 6.832705 BFGS: 22 16:02:51 -1465.401791 6.314855 BFGS: 23 16:02:51 -1467.550381 5.891397 BFGS: 24 16:02:51 -1469.683717 5.514756 BFGS: 25 16:02:51 -1471.804074 5.193889 BFGS: 26 16:02:51 -1473.916521 4.909500 BFGS: 27 16:02:51 -1476.019552 4.670742 BFGS: 28 16:02:51 -1478.118245 4.459657 BFGS: 29 16:02:52 -1480.210362 4.276105 BFGS: 30 16:02:52 -1482.297419 4.117022 BFGS: 31 16:02:52 -1484.378632 4.092694 BFGS: 32 16:02:52 -1486.452448 4.159712 BFGS: 33 16:02:52 -1488.517318 4.223091 BFGS: 34 16:02:52 -1490.574117 4.282770 BFGS: 35 16:02:52 -1492.620896 4.341460 BFGS: 36 16:02:52 -1494.658729 4.395427 BFGS: 37 16:02:52 -1496.687816 4.446833 BFGS: 38 16:02:53 -1498.708807 4.496262 BFGS: 39 16:02:53 -1500.722797 4.542031 BFGS: 40 16:02:53 -1502.732303 4.588155 BFGS: 41 16:02:53 -1504.736292 4.633788 BFGS: 42 16:02:53 -1506.735885 4.676050 BFGS: 43 16:02:53 -1508.732731 4.719223 BFGS: 44 16:02:53 -1510.721288 4.755904 BFGS: 45 16:02:53 -1512.700716 4.794197 BFGS: 46 16:02:54 -1514.665489 4.829161 BFGS: 47 16:02:54 -1516.610153 4.861355 BFGS: 48 16:02:54 -1518.523844 4.894030 BFGS: 49 16:02:54 -1520.395021 5.105122 BFGS: 50 16:02:54 -1522.213504 5.305371 BFGS: 51 16:02:54 -1523.961194 5.494936 BFGS: 52 16:02:54 -1525.624986 5.677931 BFGS: 53 16:02:55 -1527.188678 5.854722 BFGS: 54 16:02:55 -1528.648675 6.013919 BFGS: 55 16:02:55 -1530.002470 6.165963 BFGS: 56 16:02:55 -1531.264667 6.296363 BFGS: 57 16:02:55 -1532.443816 6.423911 BFGS: 58 16:02:56 -1533.567373 6.531985 BFGS: 59 16:02:56 -1534.645629 6.638876 BFGS: 60 16:02:56 -1535.702649 6.719132 BFGS: 61 16:02:56 -1536.747955 6.806059 BFGS: 62 16:02:57 -1537.796599 6.879495 BFGS: 63 16:02:57 -1538.855866 6.954950 BFGS: 64 16:02:58 -1539.923129 7.028979 BFGS: 65 16:02:58 -1541.000461 7.104112 BFGS: 66 16:02:59 -1542.083227 7.179333 BFGS: 67 16:02:59 -1543.170301 7.259649 BFGS: 68 16:02:59 -1544.254512 7.343752 BFGS: 69 16:03:00 -1545.330517 7.428408 BFGS: 70 16:03:00 -1546.393687 7.515210 BFGS: 71 16:03:01 -1547.444170 7.605029 BFGS: 72 16:03:01 -1548.476391 7.891634 BFGS: 73 16:03:01 -1549.489239 8.574777 BFGS: 74 16:03:01 -1550.477568 9.247679 BFGS: 75 16:03:02 -1551.440912 9.897473 BFGS: 76 16:03:02 -1552.375632 10.515006 BFGS: 77 16:03:02 -1553.281619 11.105377 BFGS: 78 16:03:03 -1554.158001 11.663636 BFGS: 79 16:03:03 -1555.006246 12.183464 BFGS: 80 16:03:04 -1555.828574 12.676710 BFGS: 81 16:03:04 -1556.628942 13.127798 BFGS: 82 16:03:05 -1557.409815 13.553873 BFGS: 83 16:03:05 -1558.175958 13.943272 BFGS: 84 16:03:06 -1558.932653 14.313242 BFGS: 85 16:03:06 -1559.686063 14.651755 BFGS: 86 16:03:06 -1560.441641 14.980064 BFGS: 87 16:03:07 -1561.204678 15.284612 BFGS: 88 16:03:07 -1561.978656 15.586125 BFGS: 89 16:03:07 -1562.765753 15.869195 BFGS: 90 16:03:08 -1563.566301 16.152168 BFGS: 91 16:03:08 -1564.376539 16.422255 BFGS: 92 16:03:08 -1565.194331 16.688672 BFGS: 93 16:03:08 -1566.016938 16.938395 BFGS: 94 16:03:08 -1566.841741 17.192654 BFGS: 95 16:03:09 -1567.667502 17.416641 BFGS: 96 16:03:09 -1568.493555 17.647501 BFGS: 97 16:03:09 -1569.319310 17.840404 BFGS: 98 16:03:10 -1570.144325 18.050710 BFGS: 99 16:03:10 -1570.967301 18.207547 BFGS: 100 16:03:10 -1571.789156 18.404327 BFGS: 101 16:03:10 -1572.609266 18.513559 BFGS: 102 16:03:10 -1573.428062 18.694672 BFGS: 103 16:03:11 -1574.245793 18.756383 BFGS: 104 16:03:11 -1575.064615 18.923878 BFGS: 105 16:03:11 -1575.884251 18.941933 BFGS: 106 16:03:11 -1576.706435 19.080076 BFGS: 107 16:03:12 -1577.531662 19.075088 BFGS: 108 16:03:12 -1578.362444 19.171693 BFGS: 109 16:03:13 -1579.199281 19.153169 BFGS: 110 16:03:13 -1580.043187 19.195470 BFGS: 111 16:03:13 -1580.896213 19.163652 BFGS: 112 16:03:14 -1581.759006 19.154999 BFGS: 113 16:03:15 -1582.627121 19.817913 BFGS: 114 16:03:15 -1583.499164 20.584386 BFGS: 115 16:03:16 -1584.373735 21.374722 BFGS: 116 16:03:16 -1585.251732 22.180471 BFGS: 117 16:03:17 -1586.128806 23.009178 BFGS: 118 16:03:17 -1587.003355 23.849077 BFGS: 119 16:03:18 -1587.870928 24.702528 BFGS: 120 16:03:18 -1588.726817 25.551388 BFGS: 121 16:03:18 -1589.562569 26.409777 BFGS: 122 16:03:19 -1590.375277 27.234962 BFGS: 123 16:03:19 -1591.155405 28.069094 BFGS: 124 16:03:19 -1591.906935 28.822757 BFGS: 125 16:03:20 -1592.619599 29.610664 BFGS: 126 16:03:20 -1593.312479 30.254695 BFGS: 127 16:03:20 -1593.975410 30.978834 BFGS: 128 16:03:21 -1594.635692 31.533839 BFGS: 129 16:03:21 -1595.283224 32.147201 BFGS: 130 16:03:22 -1595.936837 32.646652 BFGS: 131 16:03:22 -1596.590983 33.158601 BFGS: 132 16:03:23 -1597.253988 33.606867 BFGS: 133 16:03:23 -1597.922982 34.044795 BFGS: 134 16:03:23 -1598.600800 34.443334 BFGS: 135 16:03:24 -1599.285778 34.825253 BFGS: 136 16:03:24 -1599.978599 35.179627 BFGS: 137 16:03:24 -1600.678580 35.517731 BFGS: 138 16:03:25 -1601.384721 35.835338 BFGS: 139 16:03:25 -1602.096364 36.141705 BFGS: 140 16:03:26 -1602.813248 36.428231 BFGS: 141 16:03:26 -1603.535267 36.699857 BFGS: 142 16:03:26 -1604.262157 36.957473 BFGS: 143 16:03:27 -1604.992943 37.201417 BFGS: 144 16:03:27 -1605.728289 37.433445 BFGS: 145 16:03:27 -1606.466844 37.653534 BFGS: 146 16:03:28 -1607.208891 37.861305 BFGS: 147 16:03:28 -1607.954317 38.056290 BFGS: 148 16:03:28 -1608.703034 38.240007 BFGS: 149 16:03:28 -1609.454857 38.409945 BFGS: 150 16:03:29 -1610.209420 38.567650 BFGS: 151 16:03:29 -1610.966615 38.712488 BFGS: 152 16:03:29 -1611.725883 38.846143 BFGS: 153 16:03:29 -1612.487708 38.965694 BFGS: 154 16:03:30 -1613.251718 39.070784 BFGS: 155 16:03:30 -1614.017751 39.165715 BFGS: 156 16:03:30 -1614.785949 39.248595 BFGS: 157 16:03:30 -1615.556152 39.319721 BFGS: 158 16:03:30 -1616.328431 39.374864 BFGS: 159 16:03:30 -1617.102487 39.423296 BFGS: 160 16:03:31 -1617.878812 39.458754 BFGS: 161 16:03:31 -1618.657229 39.485959 BFGS: 162 16:03:31 -1619.438094 39.502348 BFGS: 163 16:03:31 -1620.221422 39.512810 BFGS: 164 16:03:31 -1621.007913 39.513830 BFGS: 165 16:03:31 -1621.795965 39.510582 BFGS: 166 16:03:31 -1622.586918 39.496652 BFGS: 167 16:03:31 -1623.379808 39.484207 BFGS: 168 16:03:32 -1624.175863 39.460655 BFGS: 169 16:03:32 -1624.974283 39.440184 BFGS: 170 16:03:32 -1625.776441 39.409475 BFGS: 171 16:03:32 -1626.581024 39.386419 BFGS: 172 16:03:32 -1627.389220 39.351987 BFGS: 173 16:03:32 -1628.200113 39.330277 BFGS: 174 16:03:32 -1629.015047 39.293969 BFGS: 175 16:03:32 -1629.832420 39.276844 BFGS: 176 16:03:32 -1630.654974 39.246071 BFGS: 177 16:03:32 -1631.480507 39.235073 BFGS: 178 16:03:32 -1632.311719 39.205113 BFGS: 179 16:03:32 -1633.144798 39.201237 BFGS: 180 16:03:32 -1633.983761 39.175769 BFGS: 181 16:03:32 -1634.825373 39.180310 BFGS: 182 16:03:33 -1635.673409 39.158754 BFGS: 183 16:03:33 -1636.524082 39.172385 BFGS: 184 16:03:33 -1637.380542 39.166012 BFGS: 185 16:03:33 -1638.240107 39.184906 BFGS: 186 16:03:33 -1639.105584 39.190401 BFGS: 187 16:03:33 -1639.974516 39.214648 BFGS: 188 16:03:33 -1640.848278 39.231059 BFGS: 189 16:03:34 -1641.725336 39.262354 BFGS: 190 16:03:34 -1642.607451 39.287352 BFGS: 191 16:03:34 -1643.493043 39.325516 BFGS: 192 16:03:35 -1644.383118 39.360983 BFGS: 193 16:03:35 -1645.276196 39.403803 BFGS: 194 16:03:35 -1646.173189 39.445496 BFGS: 195 16:03:35 -1647.071776 39.494706 BFGS: 196 16:03:35 -1647.972132 39.542613 BFGS: 197 16:03:36 -1648.874783 39.593622 BFGS: 198 16:03:36 -1649.779536 39.646133 BFGS: 199 16:03:36 -1650.685454 39.700283 BFGS: 200 16:03:36 -1651.592483 39.752863 BFGS: 201 16:03:36 -1652.500184 39.806936 BFGS: 202 16:03:36 -1653.407502 39.858221 BFGS: 203 16:03:36 -1654.314516 39.905611 BFGS: 204 16:03:37 -1655.221101 39.951201 BFGS: 205 16:03:37 -1656.127664 39.993203 BFGS: 206 16:03:37 -1657.035046 40.028635 BFGS: 207 16:03:37 -1657.943448 40.054228 BFGS: 208 16:03:37 -1658.850561 40.075319 BFGS: 209 16:03:38 -1659.754596 40.093781 BFGS: 210 16:03:38 -1660.655237 40.110560 BFGS: 211 16:03:38 -1661.552744 40.121809 BFGS: 212 16:03:38 -1662.446819 40.136622 BFGS: 213 16:03:38 -1663.338436 40.150584 BFGS: 214 16:03:39 -1664.228459 40.157875 BFGS: 215 16:03:39 -1665.117753 40.161680 BFGS: 216 16:03:39 -1666.007406 40.159832 BFGS: 217 16:03:39 -1666.897411 40.154332 BFGS: 218 16:03:40 -1667.792114 40.137665 BFGS: 219 16:03:40 -1668.693446 40.109643 BFGS: 220 16:03:40 -1669.602217 40.071648 BFGS: 221 16:03:40 -1670.521022 40.022161 BFGS: 222 16:03:41 -1671.452628 39.962074 BFGS: 223 16:03:41 -1672.396575 39.893267 BFGS: 224 16:03:41 -1673.355342 39.812809 BFGS: 225 16:03:41 -1674.329638 39.723314 BFGS: 226 16:03:41 -1675.318118 39.621938 BFGS: 227 16:03:42 -1676.319449 39.514180 BFGS: 228 16:03:42 -1677.331531 39.397160 BFGS: 229 16:03:42 -1678.353672 39.273740 BFGS: 230 16:03:42 -1679.385088 39.144496 BFGS: 231 16:03:42 -1680.423948 39.010331 BFGS: 232 16:03:43 -1681.469734 38.871039 BFGS: 233 16:03:43 -1682.520859 38.729900 BFGS: 234 16:03:43 -1683.577809 38.580367 BFGS: 235 16:03:43 -1684.638839 38.428312 BFGS: 236 16:03:43 -1685.704368 38.268875 BFGS: 237 16:03:44 -1686.772682 38.103685 BFGS: 238 16:03:44 -1687.843771 37.934500 BFGS: 239 16:03:44 -1688.914794 37.755231 BFGS: 240 16:03:44 -1689.987174 37.570012 BFGS: 241 16:03:45 -1691.060240 37.376319 BFGS: 242 16:03:45 -1692.133231 37.174912 BFGS: 243 16:03:45 -1693.205695 36.966708 BFGS: 244 16:03:46 -1694.275787 36.745943 BFGS: 245 16:03:46 -1695.343658 36.517873 BFGS: 246 16:03:46 -1696.409477 36.282098 BFGS: 247 16:03:47 -1697.471602 36.031625 BFGS: 248 16:03:47 -1698.530175 35.773927 BFGS: 249 16:03:47 -1699.585525 35.502198 BFGS: 250 16:03:47 -1700.636896 35.223066 BFGS: 251 16:03:47 -1701.684920 34.929421 BFGS: 252 16:03:48 -1702.728922 34.625959 BFGS: 253 16:03:48 -1703.769611 34.310505 BFGS: 254 16:03:48 -1704.807252 33.984493 BFGS: 255 16:03:48 -1705.842446 33.649506 BFGS: 256 16:03:49 -1706.876156 33.302033 BFGS: 257 16:03:49 -1707.909838 32.944689 BFGS: 258 16:03:49 -1708.943094 32.578682 BFGS: 259 16:03:49 -1709.978192 32.201306 BFGS: 260 16:03:49 -1711.015079 31.812843 BFGS: 261 16:03:50 -1712.054233 31.412457 BFGS: 262 16:03:50 -1713.095782 31.000166 BFGS: 263 16:03:50 -1714.140155 30.575145 BFGS: 264 16:03:50 -1715.187463 30.137145 BFGS: 265 16:03:50 -1716.238218 29.685740 BFGS: 266 16:03:51 -1717.292076 29.220744 BFGS: 267 16:03:51 -1718.350054 28.740843 BFGS: 268 16:03:51 -1719.411215 28.246716 BFGS: 269 16:03:51 -1720.477216 27.736306 BFGS: 270 16:03:51 -1721.548177 27.209523 BFGS: 271 16:03:51 -1722.624250 26.664386 BFGS: 272 16:03:51 -1723.705690 26.101465 BFGS: 273 16:03:52 -1724.791691 25.520450 BFGS: 274 16:03:52 -1725.883981 24.921225 BFGS: 275 16:03:52 -1726.983029 24.301379 BFGS: 276 16:03:52 -1728.088929 23.733475 BFGS: 277 16:03:53 -1729.202513 23.529840 BFGS: 278 16:03:53 -1730.322852 23.310810 BFGS: 279 16:03:53 -1731.451735 23.084106 BFGS: 280 16:03:54 -1732.588976 22.844177 BFGS: 281 16:03:54 -1733.735781 22.596503 BFGS: 282 16:03:54 -1734.891422 22.336870 BFGS: 283 16:03:55 -1736.057779 22.068329 BFGS: 284 16:03:55 -1737.235509 21.788998 BFGS: 285 16:03:55 -1738.424642 21.502795 BFGS: 286 16:03:55 -1739.627613 21.207325 BFGS: 287 16:03:56 -1740.844976 20.906270 BFGS: 288 16:03:56 -1742.079886 20.596258 BFGS: 289 16:03:56 -1743.332047 20.283314 BFGS: 290 16:03:57 -1744.605362 19.959445 BFGS: 291 16:03:57 -1745.903640 19.632825 BFGS: 292 16:03:58 -1747.228124 19.293498 BFGS: 293 16:03:58 -1748.586352 18.949361 BFGS: 294 16:03:58 -1749.983318 18.585061 BFGS: 295 16:03:58 -1751.429145 18.209270 BFGS: 296 16:03:58 -1752.933518 17.801853 BFGS: 297 16:03:59 -1754.513370 17.368822 BFGS: 298 16:03:59 -1756.188180 16.880770 BFGS: 299 16:03:59 -1757.790339 16.405065 BFGS: 300 16:03:59 -1759.220548 15.955039 BFGS: 301 16:03:59 -1760.534683 15.540951 BFGS: 302 16:03:59 -1761.765932 15.139353 BFGS: 303 16:04:00 -1762.944731 14.759588 BFGS: 304 16:04:00 -1764.085816 14.383222 BFGS: 305 16:04:01 -1765.205164 14.018653 BFGS: 306 16:04:01 -1766.307976 13.652953 BFGS: 307 16:04:01 -1767.402324 13.292106 BFGS: 308 16:04:02 -1768.490099 12.923637 BFGS: 309 16:04:02 -1769.577449 12.552819 BFGS: 310 16:04:02 -1770.662524 12.168509 BFGS: 311 16:04:03 -1771.748986 11.777535 BFGS: 312 16:04:03 -1772.834690 11.368179 BFGS: 313 16:04:03 -1773.922590 10.945105 BFGS: 314 16:04:03 -1775.010617 10.499514 BFGS: 315 16:04:03 -1776.101230 10.032666 BFGS: 316 16:04:03 -1777.191772 9.537624 BFGS: 317 16:04:04 -1778.284345 9.016611 BFGS: 318 16:04:04 -1779.377287 8.774834 BFGS: 319 16:04:04 -1780.474556 8.983234 BFGS: 320 16:04:05 -1781.576275 9.193135 BFGS: 321 16:04:05 -1782.689304 9.404118 BFGS: 322 16:04:05 -1783.816265 9.616028 BFGS: 323 16:04:05 -1784.968508 9.829208 BFGS: 324 16:04:06 -1786.158580 10.043874 BFGS: 325 16:04:06 -1787.382462 10.255764 BFGS: 326 16:04:06 -1788.555134 10.446909 BFGS: 327 16:04:07 -1789.703648 10.618785 BFGS: 328 16:04:07 -1790.852499 10.772764 BFGS: 329 16:04:07 -1792.022728 10.911000 BFGS: 330 16:04:07 -1793.230723 11.036505 BFGS: 331 16:04:08 -1794.489445 11.149132 BFGS: 332 16:04:08 -1795.805996 11.251822 BFGS: 333 16:04:08 -1797.182067 11.345191 BFGS: 334 16:04:09 -1798.615859 11.430262 BFGS: 335 16:04:09 -1800.102539 11.507264 BFGS: 336 16:04:09 -1801.632505 11.576469 BFGS: 337 16:04:10 -1803.199131 11.639295 BFGS: 338 16:04:10 -1804.791505 11.694595 BFGS: 339 16:04:10 -1806.399591 11.744362 BFGS: 340 16:04:10 -1808.018581 11.787433 BFGS: 341 16:04:11 -1809.639375 11.819044 BFGS: 342 16:04:12 -1811.258746 11.842944 BFGS: 343 16:04:12 -1812.871273 11.858392 BFGS: 344 16:04:12 -1814.477960 11.868691 BFGS: 345 16:04:12 -1816.075060 11.866624 BFGS: 346 16:04:13 -1817.667801 11.903872 BFGS: 347 16:04:13 -1819.249370 12.167290 BFGS: 348 16:04:13 -1820.827036 12.473451 BFGS: 349 16:04:13 -1822.402781 12.749194 BFGS: 350 16:04:14 -1823.986058 13.112009 BFGS: 351 16:04:14 -1825.579862 13.437924 BFGS: 352 16:04:14 -1827.193930 13.739328 BFGS: 353 16:04:14 -1828.838604 14.009471 BFGS: 354 16:04:15 -1830.524557 14.253954 BFGS: 355 16:04:15 -1832.263089 14.473602 BFGS: 356 16:04:15 -1834.066771 14.668392 BFGS: 357 16:04:16 -1835.947159 14.868251 BFGS: 358 16:04:16 -1837.913900 15.129909 BFGS: 359 16:04:16 -1839.976367 15.397827 BFGS: 360 16:04:17 -1842.136574 15.657997 BFGS: 361 16:04:17 -1844.401913 15.929459 BFGS: 362 16:04:17 -1846.769681 16.193133 BFGS: 363 16:04:17 -1849.244756 16.470135 BFGS: 364 16:04:18 -1851.823583 16.744164 BFGS: 365 16:04:18 -1854.512490 17.038588 BFGS: 366 16:04:18 -1857.289273 17.326476 BFGS: 367 16:04:18 -1860.036830 17.623313 BFGS: 368 16:04:18 -1862.761260 17.906546 BFGS: 369 16:04:19 -1865.469819 18.199771 BFGS: 370 16:04:19 -1868.169600 18.476099 BFGS: 371 16:04:19 -1870.864232 18.764005 BFGS: 372 16:04:19 -1873.557122 19.034241 BFGS: 373 16:04:20 -1876.252706 19.309702 BFGS: 374 16:04:20 -1878.959041 19.571992 BFGS: 375 16:04:20 -1881.679007 19.838577 BFGS: 376 16:04:20 -1884.418521 20.093638 BFGS: 377 16:04:20 -1887.180090 20.345917 BFGS: 378 16:04:21 -1889.900288 20.581429 BFGS: 379 16:04:21 -1892.481793 20.798912 BFGS: 380 16:04:21 -1894.942205 20.992428 BFGS: 381 16:04:21 -1897.298090 21.172730 BFGS: 382 16:04:21 -1899.563405 21.328139 BFGS: 383 16:04:22 -1901.749527 21.472474 BFGS: 384 16:04:22 -1903.866441 21.600351 BFGS: 385 16:04:22 -1905.918044 21.713564 BFGS: 386 16:04:22 -1907.915163 21.820794 BFGS: 387 16:04:23 -1909.863205 21.905977 BFGS: 388 16:04:23 -1911.767517 21.988913 BFGS: 389 16:04:23 -1913.629673 22.050478 BFGS: 390 16:04:23 -1915.455655 22.109310 BFGS: 391 16:04:24 -1917.246499 22.146580 BFGS: 392 16:04:24 -1919.006801 22.186020 BFGS: 393 16:04:24 -1920.733683 22.195384 BFGS: 394 16:04:24 -1922.436106 22.215803 BFGS: 395 16:04:25 -1924.105104 22.194560 BFGS: 396 16:04:25 -1925.753373 22.199640 BFGS: 397 16:04:25 -1927.366047 22.151008 BFGS: 398 16:04:25 -1928.966494 22.136103 BFGS: 399 16:04:25 -1930.524744 22.049668 BFGS: 400 16:04:25 -1932.075398 22.021867 BFGS: 401 16:04:26 -1933.579863 21.905025 BFGS: 402 16:04:26 -1935.076485 21.841077 BFGS: 403 16:04:26 -1936.529685 21.713139 BFGS: 404 16:04:26 -1937.965665 21.605065 BFGS: 405 16:04:26 -1939.365135 21.468761 BFGS: 406 16:04:26 -1940.742433 21.327508 BFGS: 407 16:04:26 -1942.086388 21.170825 BFGS: 408 16:04:26 -1943.403962 21.002528 BFGS: 409 16:04:27 -1944.689488 20.823326 BFGS: 410 16:04:27 -1945.946424 20.630680 BFGS: 411 16:04:27 -1947.171382 20.433643 BFGS: 412 16:04:27 -1948.365361 20.213299 BFGS: 413 16:04:27 -1949.529213 19.993380 BFGS: 414 16:04:27 -1950.663163 19.755540 BFGS: 415 16:04:27 -1951.767105 19.509676 BFGS: 416 16:04:28 -1952.841010 19.247423 BFGS: 417 16:04:28 -1953.885734 18.976035 BFGS: 418 16:04:28 -1954.899314 18.691602 BFGS: 419 16:04:28 -1955.883961 18.396824 BFGS: 420 16:04:28 -1956.838950 18.078835 BFGS: 421 16:04:29 -1957.764433 17.763442 BFGS: 422 16:04:29 -1958.660150 17.420670 BFGS: 423 16:04:29 -1959.526646 17.076100 BFGS: 424 16:04:29 -1960.363376 16.704146 BFGS: 425 16:04:29 -1961.171521 16.330528 BFGS: 426 16:04:29 -1961.951723 15.922017 BFGS: 427 16:04:30 -1962.702912 15.514861 BFGS: 428 16:04:30 -1963.427533 15.074491 BFGS: 429 16:04:30 -1964.125079 14.623504 BFGS: 430 16:04:30 -1964.797636 14.123394 BFGS: 431 16:04:30 -1965.444484 13.636706 BFGS: 432 16:04:30 -1966.069039 13.056589 BFGS: 433 16:04:30 -1966.670694 12.526418 BFGS: 434 16:04:31 -1967.257048 11.825756 BFGS: 435 16:04:31 -1967.824000 11.240447 BFGS: 436 16:04:31 -1968.384137 10.387945 BFGS: 437 16:04:31 -1968.931048 9.680209 BFGS: 438 16:04:31 -1969.488082 8.641269 BFGS: 439 16:04:31 -1970.043891 9.093593 BFGS: 440 16:04:31 -1970.640824 9.545125 BFGS: 441 16:04:32 -1971.269032 10.064250 BFGS: 442 16:04:32 -1971.845346 10.305087 BFGS: 443 16:04:32 -1972.341418 10.329167 BFGS: 444 16:04:32 -1972.842449 9.935047 BFGS: 445 16:04:33 -1973.226648 9.360463 BFGS: 446 16:04:33 -1973.504180 8.839291 BFGS: 447 16:04:33 -1973.735333 8.310266 BFGS: 448 16:04:33 -1973.932899 7.828549 BFGS: 449 16:04:33 -1974.102391 7.340551 BFGS: 450 16:04:33 -1974.247359 6.883549 BFGS: 451 16:04:34 -1974.371223 6.436719 BFGS: 452 16:04:34 -1974.476471 6.007596 BFGS: 453 16:04:34 -1974.566799 5.592873 BFGS: 454 16:04:34 -1974.646086 5.199364 BFGS: 455 16:04:35 -1974.719257 4.822949 BFGS: 456 16:04:35 -1974.792359 4.485929 BFGS: 457 16:04:35 -1974.871069 4.165674 BFGS: 458 16:04:36 -1974.963415 4.118887 BFGS: 459 16:04:36 -1975.079383 4.216978 BFGS: 460 16:04:36 -1975.217963 4.364728 BFGS: 461 16:04:36 -1975.361076 4.532223 BFGS: 462 16:04:37 -1975.511202 4.719163 BFGS: 463 16:04:37 -1975.675904 4.918382 BFGS: 464 16:04:37 -1975.874888 5.130270 BFGS: 465 16:04:37 -1976.045878 5.219434 BFGS: 466 16:04:38 -1976.245894 5.507854 BFGS: 467 16:04:38 -1976.489460 5.716790 BFGS: 468 16:04:38 -1976.780648 5.867834 BFGS: 469 16:04:38 -1977.125189 5.949643 BFGS: 470 16:04:39 -1977.527717 5.968608 BFGS: 471 16:04:39 -1977.992707 5.894084 BFGS: 472 16:04:39 -1978.426021 5.759657 BFGS: 473 16:04:39 -1978.836203 5.568840 BFGS: 474 16:04:40 -1979.230057 5.519759 BFGS: 475 16:04:40 -1979.611469 5.438023 BFGS: 476 16:04:40 -1979.983991 5.450839 BFGS: 477 16:04:40 -1980.348677 5.676673 BFGS: 478 16:04:40 -1980.706015 5.855304 BFGS: 479 16:04:41 -1981.057036 5.985951 BFGS: 480 16:04:41 -1981.402322 6.067973 BFGS: 481 16:04:41 -1981.741608 6.105323 BFGS: 482 16:04:41 -1982.076514 6.085389 BFGS: 483 16:04:42 -1982.406847 6.011494 BFGS: 484 16:04:42 -1982.735458 5.886373 BFGS: 485 16:04:42 -1983.066084 5.715750 BFGS: 486 16:04:42 -1983.374525 6.110255 BFGS: 487 16:04:42 -1983.647121 6.469510 BFGS: 488 16:04:42 -1983.901394 6.787035 BFGS: 489 16:04:42 -1984.149137 7.075416 BFGS: 490 16:04:42 -1984.407048 7.311116 BFGS: 491 16:04:43 -1984.702165 7.465711 BFGS: 492 16:04:43 -1984.961468 7.468466 BFGS: 493 16:04:43 -1985.153803 7.382457 BFGS: 494 16:04:43 -1985.320299 7.252434 BFGS: 495 16:04:44 -1985.472781 7.095298 BFGS: 496 16:04:44 -1985.615761 6.930814 BFGS: 497 16:04:44 -1985.750453 6.753165 BFGS: 498 16:04:45 -1985.878316 6.571485 BFGS: 499 16:04:45 -1986.000149 6.387746 BFGS: 500 16:04:45 -1986.116657 6.204009 BFGS: 501 16:04:46 -1986.228671 6.021953 BFGS: 502 16:04:46 -1986.337064 5.840194 BFGS: 503 16:04:46 -1986.442866 5.656066 BFGS: 504 16:04:46 -1986.547516 5.473919 BFGS: 505 16:04:47 -1986.652453 5.291429 BFGS: 506 16:04:47 -1986.759799 5.161734 BFGS: 507 16:04:47 -1986.872066 5.414216 BFGS: 508 16:04:48 -1986.991554 5.677615 BFGS: 509 16:04:48 -1987.122775 5.951245 BFGS: 510 16:04:48 -1987.270480 6.231643 BFGS: 511 16:04:48 -1987.440353 6.515010 BFGS: 512 16:04:48 -1987.641651 6.790047 BFGS: 513 16:04:49 -1987.886850 7.045972 BFGS: 514 16:04:49 -1988.178180 7.235346 BFGS: 515 16:04:49 -1988.487355 7.295006 BFGS: 516 16:04:50 -1988.801640 7.186399 BFGS: 517 16:04:50 -1989.123452 6.846931 BFGS: 518 16:04:50 -1989.427469 6.228118 BFGS: 519 16:04:50 -1989.649834 6.415655 BFGS: 520 16:04:51 -1989.785631 6.673163 BFGS: 521 16:04:51 -1989.903031 6.841801 BFGS: 522 16:04:51 -1990.033403 7.061382 BFGS: 523 16:04:51 -1990.208916 7.229518 BFGS: 524 16:04:52 -1990.420726 7.431216 BFGS: 525 16:04:52 -1990.651200 7.529456 BFGS: 526 16:04:52 -1990.915853 7.637722 BFGS: 527 16:04:52 -1991.212069 7.689431 BFGS: 528 16:04:53 -1991.541331 7.734404 BFGS: 529 16:04:53 -1991.899118 7.750797 BFGS: 530 16:04:53 -1992.284839 7.749396 BFGS: 531 16:04:53 -1992.690426 7.734208 BFGS: 532 16:04:54 -1993.117364 7.697682 BFGS: 533 16:04:54 -1993.562251 7.640151 BFGS: 534 16:04:54 -1994.018373 7.572640 BFGS: 535 16:04:55 -1994.487236 7.478854 BFGS: 536 16:04:55 -1994.969972 7.376582 BFGS: 537 16:04:55 -1995.462236 7.255243 BFGS: 538 16:04:55 -1995.964201 7.122573 BFGS: 539 16:04:56 -1996.473470 6.976029 BFGS: 540 16:04:56 -1996.985602 6.814001 BFGS: 541 16:04:56 -1997.509106 6.656704 BFGS: 542 16:04:57 -1998.043068 6.483671 BFGS: 543 16:04:57 -1998.581885 6.305441 BFGS: 544 16:04:57 -1999.130052 6.118663 BFGS: 545 16:04:57 -1999.685735 5.931683 BFGS: 546 16:04:58 -2000.253500 5.746829 BFGS: 547 16:04:58 -2000.833373 5.557178 BFGS: 548 16:04:58 -2001.426073 5.372870 BFGS: 549 16:04:58 -2002.028836 5.176992 BFGS: 550 16:04:58 -2002.643137 4.995916 BFGS: 551 16:04:58 -2003.265179 4.798516 BFGS: 552 16:04:58 -2003.894517 4.627042 BFGS: 553 16:04:59 -2004.526221 4.432825 BFGS: 554 16:04:59 -2005.161360 4.275987 BFGS: 555 16:04:59 -2005.791578 4.103246 BFGS: 556 16:04:59 -2006.419311 3.985601 BFGS: 557 16:04:59 -2007.038787 4.049965 BFGS: 558 16:04:59 -2007.652294 4.091609 BFGS: 559 16:04:59 -2008.254771 4.101499 BFGS: 560 16:04:59 -2008.850686 4.082001 BFGS: 561 16:05:00 -2009.437070 4.030698 BFGS: 562 16:05:00 -2010.012352 3.944880 BFGS: 563 16:05:00 -2010.573839 3.828967 BFGS: 564 16:05:00 -2011.121233 3.687350 BFGS: 565 16:05:00 -2011.654904 3.511544 BFGS: 566 16:05:00 -2012.170164 3.327134 BFGS: 567 16:05:01 -2012.674029 3.141093 BFGS: 568 16:05:01 -2013.154020 3.058330 BFGS: 569 16:05:01 -2013.621161 2.869621 BFGS: 570 16:05:01 -2014.056933 2.773924 BFGS: 571 16:05:01 -2014.480790 2.571106 BFGS: 572 16:05:02 -2014.871592 2.442954 BFGS: 573 16:05:02 -2015.243416 2.231842 BFGS: 574 16:05:02 -2015.572739 2.200313 BFGS: 575 16:05:03 -2015.866366 2.267105 BFGS: 576 16:05:03 -2016.068836 2.432284 BFGS: 577 16:05:03 -2016.196211 2.599272 BFGS: 578 16:05:04 -2016.255384 2.736530 BFGS: 579 16:05:04 -2016.320544 2.748395 BFGS: 580 16:05:04 -2016.371748 2.841121 BFGS: 581 16:05:04 -2016.398268 2.835804 BFGS: 582 16:05:05 -2016.414099 2.963027 BFGS: 583 16:05:05 -2016.432329 3.140013 BFGS: 584 16:05:05 -2016.453871 3.386819 BFGS: 585 16:05:05 -2016.475798 3.627735 BFGS: 586 16:05:06 -2016.490617 3.702597 BFGS: 587 16:05:06 -2016.506493 3.753239 BFGS: 588 16:05:06 -2016.526300 3.715153 BFGS: 589 16:05:06 -2016.549409 3.666056 BFGS: 590 16:05:06 -2016.570708 3.579986 BFGS: 591 16:05:07 -2016.591316 3.506310 BFGS: 592 16:05:07 -2016.611562 3.419752 BFGS: 593 16:05:07 -2016.633031 3.334266 BFGS: 594 16:05:07 -2016.658096 3.228169 BFGS: 595 16:05:07 -2016.689672 3.095844 BFGS: 596 16:05:07 -2016.737420 2.858015 BFGS: 597 16:05:07 -2016.811532 2.626036 BFGS: 598 16:05:07 -2016.935190 2.555618 BFGS: 599 16:05:08 -2017.042326 2.562301 BFGS: 600 16:05:08 -2017.163922 2.579061 BFGS: 601 16:05:08 -2017.326905 2.585803 BFGS: 602 16:05:08 -2017.513097 2.547133 BFGS: 603 16:05:08 -2017.719608 2.623053 BFGS: 604 16:05:08 -2017.961445 2.718131 BFGS: 605 16:05:08 -2018.244480 2.794928 BFGS: 606 16:05:09 -2018.587648 2.972635 BFGS: 607 16:05:09 -2018.729762 3.115207 BFGS: 608 16:05:09 -2018.838870 3.041032 BFGS: 609 16:05:09 -2018.916233 2.875030 BFGS: 610 16:05:10 -2018.993291 2.561967 BFGS: 611 16:05:10 -2019.029641 2.357104 BFGS: 612 16:05:10 -2019.066223 2.023721 BFGS: 613 16:05:10 -2019.080982 2.144641 BFGS: 614 16:05:10 -2019.086961 2.158937 BFGS: 615 16:05:10 -2019.091524 2.140033 BFGS: 616 16:05:11 -2019.093452 2.105709 BFGS: 617 16:05:11 -2019.095376 2.043364 BFGS: 618 16:05:11 -2019.095812 2.050580 BFGS: 619 16:05:11 -2019.097696 2.073806 BFGS: 620 16:05:11 -2019.099928 2.098993 BFGS: 621 16:05:12 -2019.105890 2.146480 BFGS: 622 16:05:12 -2019.120098 2.226170 BFGS: 623 16:05:12 -2019.156312 2.364284 BFGS: 624 16:05:12 -2019.248222 2.618065 BFGS: 625 16:05:12 -2019.478314 3.502349 BFGS: 626 16:05:12 -2019.915808 4.559626 BFGS: 627 16:05:12 -2020.471518 5.056564 BFGS: 628 16:05:13 -2021.118905 5.051486 BFGS: 629 16:05:13 -2021.534451 4.781605 BFGS: 630 16:05:13 -2021.843100 4.446140 BFGS: 631 16:05:13 -2022.145832 4.092610 BFGS: 632 16:05:13 -2022.349061 3.730835 BFGS: 633 16:05:13 -2022.578323 3.420898 BFGS: 634 16:05:13 -2022.753146 3.107406 BFGS: 635 16:05:13 -2022.906323 2.832805 BFGS: 636 16:05:14 -2023.035207 2.561409 BFGS: 637 16:05:14 -2023.138143 2.332482 BFGS: 638 16:05:14 -2023.223032 2.079800 BFGS: 639 16:05:14 -2023.282100 1.904988 BFGS: 640 16:05:14 -2023.326878 1.648920 BFGS: 641 16:05:14 -2023.350519 1.479346 BFGS: 642 16:05:14 -2023.357561 1.476409 BFGS: 643 16:05:14 -2023.359155 1.479190 BFGS: 644 16:05:14 -2023.361832 1.478585 BFGS: 645 16:05:14 -2023.362529 1.483196 BFGS: 646 16:05:15 -2023.362943 1.521030 BFGS: 647 16:05:15 -2023.363122 1.536280 BFGS: 648 16:05:15 -2023.363232 1.553451 BFGS: 649 16:05:15 -2023.363257 1.553948 BFGS: 650 16:05:15 -2023.363281 1.550875 BFGS: 651 16:05:15 -2023.363285 1.548913 BFGS: 652 16:05:15 -2023.363288 1.544987 BFGS: 653 16:05:15 -2023.363288 1.544994 BFGS: 654 16:05:15 -2023.363288 1.545032 BFGS: 655 16:05:16 -2023.363288 1.545189 BFGS: 656 16:05:16 -2023.363289 1.545494 BFGS: 657 16:05:16 -2023.363290 1.545997 BFGS: 658 16:05:16 -2023.363294 1.546837 BFGS: 659 16:05:16 -2023.363304 1.548227 BFGS: 660 16:05:16 -2023.363330 1.550500 BFGS: 661 16:05:16 -2023.363397 1.554224 BFGS: 662 16:05:16 -2023.363573 1.560273 BFGS: 663 16:05:16 -2023.364033 1.570088 BFGS: 664 16:05:16 -2023.365237 1.585887 BFGS: 665 16:05:16 -2023.368383 1.611106 BFGS: 666 16:05:16 -2023.376583 1.650592 BFGS: 667 16:05:17 -2023.397834 1.710034 BFGS: 668 16:05:17 -2023.452749 1.789275 BFGS: 669 16:05:17 -2023.515476 1.830167 BFGS: 670 16:05:17 -2023.587072 1.838669 BFGS: 671 16:05:17 -2023.664227 1.830002 BFGS: 672 16:05:17 -2023.746405 1.806485 BFGS: 673 16:05:17 -2023.830863 1.775167 BFGS: 674 16:05:17 -2023.917066 1.766085 BFGS: 675 16:05:17 -2024.004094 1.742523 BFGS: 676 16:05:17 -2024.090065 1.704308 BFGS: 677 16:05:17 -2024.175393 1.658320 BFGS: 678 16:05:17 -2024.258576 1.603452 BFGS: 679 16:05:17 -2024.339529 1.544817 BFGS: 680 16:05:17 -2024.417836 1.478877 BFGS: 681 16:05:18 -2024.493111 1.408656 BFGS: 682 16:05:18 -2024.564994 1.333724 BFGS: 683 16:05:18 -2024.633214 1.255576 BFGS: 684 16:05:18 -2024.697446 1.174753 BFGS: 685 16:05:18 -2024.757792 1.092192 BFGS: 686 16:05:18 -2024.813547 1.009748 BFGS: 687 16:05:18 -2024.865017 0.924728 BFGS: 688 16:05:18 -2024.912026 0.838335 BFGS: 689 16:05:18 -2024.954504 0.750522 BFGS: 690 16:05:18 -2024.992350 0.661684 BFGS: 691 16:05:18 -2025.025502 0.571951 BFGS: 692 16:05:18 -2025.054011 0.479455 BFGS: 693 16:05:18 -2025.077983 0.392707 BFGS: 694 16:05:19 -2025.096871 0.302091 BFGS: 695 16:05:19 -2025.110898 0.212009 BFGS: 696 16:05:19 -2025.120042 0.126360 BFGS: 697 16:05:19 -2025.124322 0.037067 BFGS: 698 16:05:19 -2025.124682 0.008167 BFGS: 699 16:05:19 -2025.124683 0.005905 BFGS: 700 16:05:19 -2025.124684 0.000551 BFGS: 701 16:05:19 -2025.124684 0.000223 BFGS: 702 16:05:19 -2025.124684 0.000067 BFGS: 703 16:05:19 -2025.124684 0.000034 BFGS: 704 16:05:19 -2025.124684 0.000012 BFGS: 705 16:05:20 -2025.124684 0.000006 BFGS: 706 16:05:20 -2025.124684 0.000003 BFGS: 707 16:05:20 -2025.124684 0.000001 BFGS: 708 16:05:20 -2025.124684 0.000000 BFGS: 709 16:05:20 -2025.124684 0.000000 BFGS: 710 16:05:20 -2025.124684 0.000000 BFGS: 711 16:05:20 -2025.124684 0.000000 Minimization converged after 711 steps. Maximum force component: 1.0875030539283249e-08 eV/Angstrom Maximum stress component: 1.6562539586813568e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[1.04577903e-31 3.52343164e-01 2.50000000e-01] [0.00000000e+00 6.47656836e-01 7.50000000e-01] [5.00000000e-01 8.52343164e-01 2.50000000e-01] [5.00000000e-01 1.47656836e-01 7.50000000e-01] [0.00000000e+00 1.43427363e-01 9.30904827e-01] [0.00000000e+00 8.56572637e-01 4.30904827e-01] [0.00000000e+00 1.43427363e-01 5.69095173e-01] [1.72027728e-32 8.56572637e-01 6.90951726e-02] [5.00000000e-01 6.43427363e-01 9.30904827e-01] [5.00000000e-01 3.56572637e-01 4.30904827e-01] [5.00000000e-01 6.43427363e-01 5.69095173e-01] [5.00000000e-01 3.56572637e-01 6.90951726e-02] [8.62384957e-01 2.12328049e-02 2.50000000e-01] [1.37615043e-01 9.78767195e-01 7.50000000e-01] [1.37615043e-01 2.12328049e-02 2.50000000e-01] [8.62384957e-01 9.78767195e-01 7.50000000e-01] [3.62384957e-01 5.21232805e-01 2.50000000e-01] [6.37615043e-01 4.78767195e-01 7.50000000e-01] [6.37615043e-01 5.21232805e-01 2.50000000e-01] [3.62384957e-01 4.78767195e-01 7.50000000e-01] [2.29522538e-01 6.79905567e-01 1.02801869e-01] [7.70477462e-01 3.20094433e-01 6.02801869e-01] [7.70477462e-01 6.79905567e-01 3.97198131e-01] [2.29522538e-01 3.20094433e-01 8.97198131e-01] [7.29522538e-01 1.79905567e-01 1.02801869e-01] [2.70477462e-01 8.20094433e-01 6.02801869e-01] [2.70477462e-01 1.79905567e-01 3.97198131e-01] [7.29522538e-01 8.20094433e-01 8.97198131e-01] [7.70477462e-01 3.20094433e-01 8.97198131e-01] [2.29522538e-01 6.79905567e-01 3.97198131e-01] [2.29522538e-01 3.20094433e-01 6.02801869e-01] [7.70477462e-01 6.79905567e-01 1.02801869e-01] [2.70477462e-01 8.20094433e-01 8.97198131e-01] [7.29522538e-01 1.79905567e-01 3.97198131e-01] [7.29522538e-01 8.20094433e-01 6.02801869e-01] [2.70477462e-01 1.79905567e-01 1.02801869e-01] [4.67630965e-36 7.05432508e-01 2.50000000e-01] [2.03231893e-36 2.94567492e-01 7.50000000e-01] [5.00000000e-01 2.05432508e-01 2.50000000e-01] [5.00000000e-01 7.94567492e-01 7.50000000e-01] [3.03848750e-35 4.20096658e-01 9.49267768e-01] [1.63935020e-35 5.79903342e-01 4.49267768e-01] [1.14244581e-36 4.20096658e-01 5.50732232e-01] [0.00000000e+00 5.79903342e-01 5.07322323e-02] [5.00000000e-01 9.20096658e-01 9.49267768e-01] [5.00000000e-01 7.99033417e-02 4.49267768e-01] [5.00000000e-01 9.20096658e-01 5.50732232e-01] [5.00000000e-01 7.99033417e-02 5.07322323e-02] [2.15713998e-01 8.38648781e-01 2.50000000e-01] [7.84286002e-01 1.61351219e-01 7.50000000e-01] [7.84286002e-01 8.38648781e-01 2.50000000e-01] [2.15713998e-01 1.61351219e-01 7.50000000e-01] [7.15713998e-01 3.38648781e-01 2.50000000e-01] [2.84286002e-01 6.61351219e-01 7.50000000e-01] [2.84286002e-01 3.38648781e-01 2.50000000e-01] [7.15713998e-01 6.61351219e-01 7.50000000e-01] [6.08913748e-01 4.61414114e-02 2.50000000e-01] [3.91086252e-01 9.53858589e-01 7.50000000e-01] [3.91086252e-01 4.61414114e-02 2.50000000e-01] [6.08913748e-01 9.53858589e-01 7.50000000e-01] [1.08913748e-01 5.46141411e-01 2.50000000e-01] [8.91086252e-01 4.53858589e-01 7.50000000e-01] [8.91086252e-01 5.46141411e-01 2.50000000e-01] [1.08913748e-01 4.53858589e-01 7.50000000e-01] [3.16193613e-01 5.60468262e-02 9.11872574e-01] [6.83806387e-01 9.43953174e-01 4.11872574e-01] [6.83806387e-01 5.60468262e-02 5.88127426e-01] [3.16193613e-01 9.43953174e-01 8.81274260e-02] [8.16193613e-01 5.56046826e-01 9.11872574e-01] [1.83806387e-01 4.43953174e-01 4.11872574e-01] [1.83806387e-01 5.56046826e-01 5.88127426e-01] [8.16193613e-01 4.43953174e-01 8.81274260e-02] [6.83806387e-01 9.43953174e-01 8.81274260e-02] [3.16193613e-01 5.60468262e-02 5.88127426e-01] [3.16193613e-01 9.43953174e-01 4.11872574e-01] [6.83806387e-01 5.60468262e-02 9.11872574e-01] [1.83806387e-01 4.43953174e-01 8.81274260e-02] [8.16193613e-01 5.56046826e-01 5.88127426e-01] [8.16193613e-01 4.43953174e-01 4.11872574e-01] [1.83806387e-01 5.56046826e-01 9.11872574e-01]] cellpar = Cell([[9.898101958507466, 2.0382113583840146e-36, 0.0], [1.1361020954328226e-36, 13.25079438218114, 0.0], [0.0, 0.0, 10.115369623809137]]) forces = [[-3.90411284e-30 4.43539814e-09 0.00000000e+00] [ 3.90411284e-30 -4.43539814e-09 0.00000000e+00] [ 3.80284002e-46 4.43539814e-09 0.00000000e+00] [ 7.80822567e-30 -4.43539814e-09 0.00000000e+00] [ 1.95205642e-30 -2.21588362e-09 7.23207173e-09] [-1.95205642e-30 2.21588362e-09 7.23207173e-09] [-1.95205642e-30 -2.21588362e-09 -7.23207173e-09] [ 1.95205642e-30 2.21588362e-09 -7.23207173e-09] [ 1.95205642e-30 -2.21588362e-09 7.23207173e-09] [-1.95205642e-30 2.21588362e-09 7.23207173e-09] [-1.95205642e-30 -2.21588362e-09 -7.23207173e-09] [ 1.95205642e-30 2.21588362e-09 -7.23207173e-09] [ 5.72496272e-09 6.55753327e-09 0.00000000e+00] [-5.72496272e-09 -6.55753327e-09 -1.99490491e-30] [-5.72496272e-09 6.55753327e-09 3.98980982e-30] [ 5.72496272e-09 -6.55753327e-09 0.00000000e+00] [ 5.72496272e-09 6.55753327e-09 0.00000000e+00] [-5.72496272e-09 -6.55753327e-09 -2.49363114e-30] [-5.72496272e-09 6.55753327e-09 3.98980982e-30] [ 5.72496272e-09 -6.55753327e-09 0.00000000e+00] [ 2.45194225e-09 -1.69177533e-09 1.08750305e-08] [-2.45194225e-09 1.69177533e-09 1.08750305e-08] [-2.45194225e-09 -1.69177533e-09 -1.08750305e-08] [ 2.45194225e-09 1.69177533e-09 -1.08750305e-08] [ 2.45194225e-09 -1.69177533e-09 1.08750305e-08] [-2.45194225e-09 1.69177533e-09 1.08750305e-08] [-2.45194225e-09 -1.69177533e-09 -1.08750305e-08] [ 2.45194225e-09 1.69177533e-09 -1.08750305e-08] [-2.45194225e-09 1.69177533e-09 -1.08750305e-08] [ 2.45194225e-09 -1.69177533e-09 -1.08750305e-08] [ 2.45194225e-09 1.69177533e-09 1.08750305e-08] [-2.45194225e-09 -1.69177533e-09 1.08750305e-08] [-2.45194225e-09 1.69177533e-09 -1.08750305e-08] [ 2.45194225e-09 -1.69177533e-09 -1.08750305e-08] [ 2.45194225e-09 1.69177533e-09 1.08750305e-08] [-2.45194225e-09 -1.69177533e-09 1.08750305e-08] [ 1.95205642e-30 -2.13996652e-09 -2.99235736e-30] [-2.92808463e-30 2.13996652e-09 1.99490491e-30] [-3.90411284e-30 -2.13996652e-09 2.99235736e-30] [-1.95205642e-30 2.13996652e-09 -1.99490491e-30] [-7.80822567e-30 3.66860165e-09 5.66321005e-09] [ 1.56164513e-29 -3.66860165e-09 5.66321005e-09] [ 3.14540088e-46 3.66860165e-09 -5.66321005e-09] [-3.14540088e-46 -3.66860165e-09 -5.66321005e-09] [-7.80822567e-30 3.66860165e-09 5.66321005e-09] [ 1.56164513e-29 -3.66860165e-09 5.66321005e-09] [ 3.14540088e-46 3.66860165e-09 -5.66321005e-09] [-3.14540088e-46 -3.66860165e-09 -5.66321005e-09] [ 8.79425205e-09 -4.60666462e-09 1.99490491e-30] [-8.79425205e-09 4.60666462e-09 -1.99490491e-30] [-8.79425205e-09 -4.60666462e-09 1.99490491e-30] [ 8.79425205e-09 4.60666462e-09 -1.99490491e-30] [ 8.79425205e-09 -4.60666462e-09 2.49363114e-30] [-8.79425205e-09 4.60666462e-09 -2.99235736e-30] [-8.79425205e-09 -4.60666462e-09 1.99490491e-30] [ 8.79425205e-09 4.60666462e-09 -1.99490491e-30] [ 2.21578572e-09 1.70385454e-09 0.00000000e+00] [-2.21578572e-09 -1.70385454e-09 -1.99490491e-30] [-2.21578572e-09 1.70385454e-09 0.00000000e+00] [ 2.21578572e-09 -1.70385454e-09 -1.99490491e-30] [ 2.21578572e-09 1.70385454e-09 0.00000000e+00] [-2.21578572e-09 -1.70385454e-09 3.98980982e-30] [-2.21578572e-09 1.70385454e-09 0.00000000e+00] [ 2.21578572e-09 -1.70385454e-09 -9.97452455e-31] [ 4.01422249e-09 3.56364829e-09 -3.43157804e-10] [-4.01422249e-09 -3.56364829e-09 -3.43157804e-10] [-4.01422249e-09 3.56364829e-09 3.43157804e-10] [ 4.01422249e-09 -3.56364829e-09 3.43157804e-10] [ 4.01422249e-09 3.56364829e-09 -3.43157804e-10] [-4.01422249e-09 -3.56364829e-09 -3.43157804e-10] [-4.01422249e-09 3.56364829e-09 3.43157804e-10] [ 4.01422249e-09 -3.56364829e-09 3.43157804e-10] [-4.01422249e-09 -3.56364829e-09 3.43157804e-10] [ 4.01422249e-09 3.56364829e-09 3.43157804e-10] [ 4.01422249e-09 -3.56364829e-09 -3.43157804e-10] [-4.01422249e-09 3.56364829e-09 -3.43157804e-10] [-4.01422249e-09 -3.56364829e-09 3.43157804e-10] [ 4.01422249e-09 3.56364829e-09 3.43157804e-10] [ 4.01422249e-09 -3.56364829e-09 -3.43157804e-10] [-4.01422249e-09 3.56364829e-09 -3.43157804e-10]] stress = [ 1.65625396e-10 6.11293604e-11 1.57868388e-10 0.00000000e+00 0.00000000e+00 -6.01459786e-33] energy per atom = -25.31405855566242 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0