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 11:30:54 -1039.362139 137.236307 BFGS: 1 11:30:54 -1181.962514 85.750395 BFGS: 2 11:30:54 -1236.212449 72.435998 BFGS: 3 11:30:54 -1278.236840 68.021266 BFGS: 4 11:30:54 -1312.666271 52.422087 BFGS: 5 11:30:55 -1344.621435 47.925785 BFGS: 6 11:30:55 -1368.234899 39.138272 BFGS: 7 11:30:55 -1389.301681 35.939353 BFGS: 8 11:30:55 -1405.643758 31.911393 BFGS: 9 11:30:55 -1416.492642 28.053416 BFGS: 10 11:30:55 -1424.768585 25.298893 BFGS: 11 11:30:55 -1431.212716 21.561417 BFGS: 12 11:30:55 -1436.568648 19.859143 BFGS: 13 11:30:56 -1441.056042 16.549202 BFGS: 14 11:30:56 -1444.882120 14.936196 BFGS: 15 11:30:56 -1448.206867 13.000439 BFGS: 16 11:30:56 -1451.159221 11.557113 BFGS: 17 11:30:56 -1453.847202 10.231316 BFGS: 18 11:30:56 -1456.352040 9.125448 BFGS: 19 11:30:56 -1458.722891 8.157608 BFGS: 20 11:30:56 -1461.006819 7.399587 BFGS: 21 11:30:57 -1463.224028 6.832705 BFGS: 22 11:30:57 -1465.401791 6.314855 BFGS: 23 11:30:57 -1467.550381 5.891397 BFGS: 24 11:30:57 -1469.683717 5.514756 BFGS: 25 11:30:57 -1471.804074 5.193889 BFGS: 26 11:30:57 -1473.916521 4.909500 BFGS: 27 11:30:57 -1476.019552 4.670742 BFGS: 28 11:30:57 -1478.118245 4.459657 BFGS: 29 11:30:57 -1480.210362 4.276105 BFGS: 30 11:30:57 -1482.297419 4.117022 BFGS: 31 11:30:57 -1484.378632 4.092694 BFGS: 32 11:30:58 -1486.452448 4.159712 BFGS: 33 11:30:58 -1488.517318 4.223091 BFGS: 34 11:30:58 -1490.574117 4.282770 BFGS: 35 11:30:58 -1492.620896 4.341460 BFGS: 36 11:30:58 -1494.658729 4.395427 BFGS: 37 11:30:59 -1496.687816 4.446833 BFGS: 38 11:30:59 -1498.708807 4.496262 BFGS: 39 11:30:59 -1500.722797 4.542031 BFGS: 40 11:30:59 -1502.732303 4.588155 BFGS: 41 11:30:59 -1504.736292 4.633788 BFGS: 42 11:31:00 -1506.735885 4.676050 BFGS: 43 11:31:00 -1508.732731 4.719223 BFGS: 44 11:31:00 -1510.721288 4.755904 BFGS: 45 11:31:00 -1512.700716 4.794197 BFGS: 46 11:31:01 -1514.665489 4.829161 BFGS: 47 11:31:01 -1516.610153 4.861355 BFGS: 48 11:31:01 -1518.523844 4.894030 BFGS: 49 11:31:01 -1520.395021 5.105122 BFGS: 50 11:31:01 -1522.213504 5.305371 BFGS: 51 11:31:01 -1523.961194 5.494936 BFGS: 52 11:31:01 -1525.624986 5.677931 BFGS: 53 11:31:01 -1527.188678 5.854722 BFGS: 54 11:31:02 -1528.648675 6.013919 BFGS: 55 11:31:02 -1530.002470 6.165963 BFGS: 56 11:31:02 -1531.264667 6.296363 BFGS: 57 11:31:02 -1532.443816 6.423911 BFGS: 58 11:31:02 -1533.567373 6.531985 BFGS: 59 11:31:02 -1534.645629 6.638876 BFGS: 60 11:31:03 -1535.702649 6.719132 BFGS: 61 11:31:03 -1536.747955 6.806059 BFGS: 62 11:31:03 -1537.796599 6.879495 BFGS: 63 11:31:03 -1538.855866 6.954950 BFGS: 64 11:31:03 -1539.923129 7.028979 BFGS: 65 11:31:03 -1541.000461 7.104112 BFGS: 66 11:31:03 -1542.083227 7.179333 BFGS: 67 11:31:04 -1543.170301 7.259649 BFGS: 68 11:31:04 -1544.254512 7.343752 BFGS: 69 11:31:04 -1545.330517 7.428408 BFGS: 70 11:31:04 -1546.393687 7.515210 BFGS: 71 11:31:04 -1547.444170 7.605029 BFGS: 72 11:31:04 -1548.476391 7.891634 BFGS: 73 11:31:04 -1549.489239 8.574777 BFGS: 74 11:31:05 -1550.477568 9.247679 BFGS: 75 11:31:05 -1551.440912 9.897473 BFGS: 76 11:31:05 -1552.375632 10.515006 BFGS: 77 11:31:05 -1553.281619 11.105377 BFGS: 78 11:31:05 -1554.158001 11.663636 BFGS: 79 11:31:05 -1555.006246 12.183464 BFGS: 80 11:31:06 -1555.828574 12.676710 BFGS: 81 11:31:06 -1556.628942 13.127798 BFGS: 82 11:31:06 -1557.409815 13.553873 BFGS: 83 11:31:06 -1558.175958 13.943272 BFGS: 84 11:31:06 -1558.932653 14.313242 BFGS: 85 11:31:06 -1559.686063 14.651755 BFGS: 86 11:31:06 -1560.441641 14.980064 BFGS: 87 11:31:07 -1561.204678 15.284612 BFGS: 88 11:31:07 -1561.978656 15.586125 BFGS: 89 11:31:07 -1562.765753 15.869195 BFGS: 90 11:31:07 -1563.566301 16.152168 BFGS: 91 11:31:07 -1564.376539 16.422255 BFGS: 92 11:31:07 -1565.194331 16.688672 BFGS: 93 11:31:07 -1566.016938 16.938395 BFGS: 94 11:31:07 -1566.841741 17.192654 BFGS: 95 11:31:08 -1567.667502 17.416641 BFGS: 96 11:31:08 -1568.493555 17.647501 BFGS: 97 11:31:08 -1569.319310 17.840404 BFGS: 98 11:31:08 -1570.144325 18.050710 BFGS: 99 11:31:08 -1570.967301 18.207547 BFGS: 100 11:31:08 -1571.789156 18.404327 BFGS: 101 11:31:08 -1572.609266 18.513559 BFGS: 102 11:31:09 -1573.428062 18.694672 BFGS: 103 11:31:09 -1574.245793 18.756383 BFGS: 104 11:31:09 -1575.064615 18.923878 BFGS: 105 11:31:09 -1575.884251 18.941933 BFGS: 106 11:31:09 -1576.706435 19.080076 BFGS: 107 11:31:09 -1577.531662 19.075088 BFGS: 108 11:31:10 -1578.362444 19.171693 BFGS: 109 11:31:10 -1579.199281 19.153169 BFGS: 110 11:31:10 -1580.043187 19.195470 BFGS: 111 11:31:10 -1580.896213 19.163652 BFGS: 112 11:31:10 -1581.759006 19.154999 BFGS: 113 11:31:10 -1582.627121 19.817913 BFGS: 114 11:31:10 -1583.499164 20.584386 BFGS: 115 11:31:11 -1584.373735 21.374722 BFGS: 116 11:31:11 -1585.251732 22.180471 BFGS: 117 11:31:11 -1586.128806 23.009178 BFGS: 118 11:31:11 -1587.003355 23.849077 BFGS: 119 11:31:11 -1587.870928 24.702528 BFGS: 120 11:31:11 -1588.726817 25.551388 BFGS: 121 11:31:12 -1589.562569 26.409777 BFGS: 122 11:31:12 -1590.375277 27.234962 BFGS: 123 11:31:12 -1591.155405 28.069094 BFGS: 124 11:31:12 -1591.906935 28.822757 BFGS: 125 11:31:12 -1592.619599 29.610664 BFGS: 126 11:31:12 -1593.312479 30.254695 BFGS: 127 11:31:13 -1593.975410 30.978834 BFGS: 128 11:31:13 -1594.635692 31.533839 BFGS: 129 11:31:13 -1595.283224 32.147201 BFGS: 130 11:31:13 -1595.936837 32.646652 BFGS: 131 11:31:13 -1596.590983 33.158601 BFGS: 132 11:31:13 -1597.253988 33.606867 BFGS: 133 11:31:13 -1597.922982 34.044795 BFGS: 134 11:31:14 -1598.600800 34.443334 BFGS: 135 11:31:14 -1599.285778 34.825253 BFGS: 136 11:31:14 -1599.978599 35.179627 BFGS: 137 11:31:14 -1600.678580 35.517731 BFGS: 138 11:31:14 -1601.384721 35.835338 BFGS: 139 11:31:14 -1602.096364 36.141705 BFGS: 140 11:31:15 -1602.813248 36.428231 BFGS: 141 11:31:15 -1603.535267 36.699857 BFGS: 142 11:31:15 -1604.262157 36.957473 BFGS: 143 11:31:15 -1604.992943 37.201417 BFGS: 144 11:31:15 -1605.728289 37.433445 BFGS: 145 11:31:15 -1606.466844 37.653534 BFGS: 146 11:31:15 -1607.208891 37.861305 BFGS: 147 11:31:16 -1607.954317 38.056290 BFGS: 148 11:31:16 -1608.703034 38.240007 BFGS: 149 11:31:16 -1609.454857 38.409945 BFGS: 150 11:31:16 -1610.209420 38.567650 BFGS: 151 11:31:16 -1610.966615 38.712488 BFGS: 152 11:31:16 -1611.725883 38.846143 BFGS: 153 11:31:17 -1612.487708 38.965694 BFGS: 154 11:31:17 -1613.251718 39.070784 BFGS: 155 11:31:17 -1614.017751 39.165715 BFGS: 156 11:31:17 -1614.785949 39.248595 BFGS: 157 11:31:17 -1615.556152 39.319721 BFGS: 158 11:31:17 -1616.328431 39.374864 BFGS: 159 11:31:17 -1617.102487 39.423296 BFGS: 160 11:31:18 -1617.878812 39.458754 BFGS: 161 11:31:18 -1618.657229 39.485959 BFGS: 162 11:31:18 -1619.438094 39.502348 BFGS: 163 11:31:18 -1620.221422 39.512810 BFGS: 164 11:31:18 -1621.007913 39.513830 BFGS: 165 11:31:18 -1621.795965 39.510582 BFGS: 166 11:31:19 -1622.586918 39.496652 BFGS: 167 11:31:19 -1623.379808 39.484207 BFGS: 168 11:31:19 -1624.175863 39.460655 BFGS: 169 11:31:19 -1624.974283 39.440184 BFGS: 170 11:31:19 -1625.776441 39.409475 BFGS: 171 11:31:19 -1626.581024 39.386419 BFGS: 172 11:31:20 -1627.389220 39.351987 BFGS: 173 11:31:20 -1628.200113 39.330277 BFGS: 174 11:31:20 -1629.015047 39.293969 BFGS: 175 11:31:20 -1629.832420 39.276844 BFGS: 176 11:31:20 -1630.654974 39.246071 BFGS: 177 11:31:20 -1631.480507 39.235073 BFGS: 178 11:31:20 -1632.311719 39.205113 BFGS: 179 11:31:21 -1633.144798 39.201237 BFGS: 180 11:31:21 -1633.983761 39.175769 BFGS: 181 11:31:21 -1634.825373 39.180310 BFGS: 182 11:31:21 -1635.673409 39.158754 BFGS: 183 11:31:21 -1636.524082 39.172385 BFGS: 184 11:31:21 -1637.380542 39.166012 BFGS: 185 11:31:22 -1638.240107 39.184906 BFGS: 186 11:31:22 -1639.105584 39.190401 BFGS: 187 11:31:22 -1639.974516 39.214648 BFGS: 188 11:31:22 -1640.848278 39.231059 BFGS: 189 11:31:22 -1641.725336 39.262354 BFGS: 190 11:31:22 -1642.607451 39.287352 BFGS: 191 11:31:23 -1643.493043 39.325516 BFGS: 192 11:31:23 -1644.383118 39.360983 BFGS: 193 11:31:23 -1645.276196 39.403803 BFGS: 194 11:31:23 -1646.173189 39.445496 BFGS: 195 11:31:23 -1647.071776 39.494706 BFGS: 196 11:31:24 -1647.972132 39.542613 BFGS: 197 11:31:24 -1648.874783 39.593622 BFGS: 198 11:31:24 -1649.779536 39.646133 BFGS: 199 11:31:24 -1650.685454 39.700283 BFGS: 200 11:31:24 -1651.592483 39.752863 BFGS: 201 11:31:25 -1652.500184 39.806936 BFGS: 202 11:31:25 -1653.407502 39.858221 BFGS: 203 11:31:25 -1654.314516 39.905611 BFGS: 204 11:31:25 -1655.221101 39.951201 BFGS: 205 11:31:25 -1656.127664 39.993203 BFGS: 206 11:31:25 -1657.035046 40.028635 BFGS: 207 11:31:26 -1657.943448 40.054228 BFGS: 208 11:31:26 -1658.850561 40.075319 BFGS: 209 11:31:26 -1659.754596 40.093781 BFGS: 210 11:31:26 -1660.655237 40.110560 BFGS: 211 11:31:26 -1661.552744 40.121809 BFGS: 212 11:31:26 -1662.446819 40.136622 BFGS: 213 11:31:27 -1663.338436 40.150584 BFGS: 214 11:31:27 -1664.228459 40.157875 BFGS: 215 11:31:27 -1665.117753 40.161680 BFGS: 216 11:31:27 -1666.007406 40.159832 BFGS: 217 11:31:27 -1666.897411 40.154332 BFGS: 218 11:31:27 -1667.792114 40.137665 BFGS: 219 11:31:28 -1668.693446 40.109643 BFGS: 220 11:31:28 -1669.602217 40.071648 BFGS: 221 11:31:28 -1670.521022 40.022161 BFGS: 222 11:31:28 -1671.452628 39.962074 BFGS: 223 11:31:28 -1672.396575 39.893267 BFGS: 224 11:31:28 -1673.355342 39.812809 BFGS: 225 11:31:29 -1674.329638 39.723314 BFGS: 226 11:31:29 -1675.318118 39.621938 BFGS: 227 11:31:29 -1676.319449 39.514180 BFGS: 228 11:31:29 -1677.331531 39.397160 BFGS: 229 11:31:29 -1678.353672 39.273740 BFGS: 230 11:31:29 -1679.385088 39.144496 BFGS: 231 11:31:29 -1680.423948 39.010331 BFGS: 232 11:31:29 -1681.469734 38.871039 BFGS: 233 11:31:29 -1682.520859 38.729900 BFGS: 234 11:31:29 -1683.577809 38.580367 BFGS: 235 11:31:29 -1684.638839 38.428312 BFGS: 236 11:31:29 -1685.704368 38.268875 BFGS: 237 11:31:29 -1686.772682 38.103685 BFGS: 238 11:31:29 -1687.843771 37.934500 BFGS: 239 11:31:29 -1688.914794 37.755231 BFGS: 240 11:31:29 -1689.987174 37.570012 BFGS: 241 11:31:29 -1691.060240 37.376319 BFGS: 242 11:31:30 -1692.133231 37.174912 BFGS: 243 11:31:30 -1693.205695 36.966708 BFGS: 244 11:31:30 -1694.275787 36.745943 BFGS: 245 11:31:30 -1695.343658 36.517873 BFGS: 246 11:31:30 -1696.409477 36.282098 BFGS: 247 11:31:30 -1697.471602 36.031625 BFGS: 248 11:31:30 -1698.530175 35.773927 BFGS: 249 11:31:30 -1699.585525 35.502198 BFGS: 250 11:31:30 -1700.636896 35.223066 BFGS: 251 11:31:30 -1701.684920 34.929422 BFGS: 252 11:31:30 -1702.728922 34.625959 BFGS: 253 11:31:30 -1703.769612 34.310505 BFGS: 254 11:31:30 -1704.807252 33.984493 BFGS: 255 11:31:30 -1705.842446 33.649506 BFGS: 256 11:31:30 -1706.876156 33.302033 BFGS: 257 11:31:30 -1707.909838 32.944689 BFGS: 258 11:31:30 -1708.943094 32.578682 BFGS: 259 11:31:31 -1709.978192 32.201306 BFGS: 260 11:31:31 -1711.015079 31.812843 BFGS: 261 11:31:31 -1712.054233 31.412457 BFGS: 262 11:31:31 -1713.095783 31.000166 BFGS: 263 11:31:31 -1714.140155 30.575145 BFGS: 264 11:31:31 -1715.187463 30.137145 BFGS: 265 11:31:31 -1716.238218 29.685741 BFGS: 266 11:31:31 -1717.292076 29.220744 BFGS: 267 11:31:31 -1718.350054 28.740843 BFGS: 268 11:31:31 -1719.411215 28.246716 BFGS: 269 11:31:31 -1720.477216 27.736306 BFGS: 270 11:31:31 -1721.548178 27.209523 BFGS: 271 11:31:31 -1722.624250 26.664386 BFGS: 272 11:31:31 -1723.705690 26.101465 BFGS: 273 11:31:31 -1724.791691 25.520450 BFGS: 274 11:31:31 -1725.883981 24.921225 BFGS: 275 11:31:31 -1726.983029 24.301379 BFGS: 276 11:31:31 -1728.088929 23.733475 BFGS: 277 11:31:31 -1729.202513 23.529840 BFGS: 278 11:31:31 -1730.322852 23.310810 BFGS: 279 11:31:31 -1731.451735 23.084106 BFGS: 280 11:31:31 -1732.588976 22.844177 BFGS: 281 11:31:32 -1733.735781 22.596503 BFGS: 282 11:31:32 -1734.891423 22.336870 BFGS: 283 11:31:32 -1736.057779 22.068329 BFGS: 284 11:31:32 -1737.235509 21.788998 BFGS: 285 11:31:32 -1738.424642 21.502795 BFGS: 286 11:31:32 -1739.627613 21.207325 BFGS: 287 11:31:32 -1740.844976 20.906270 BFGS: 288 11:31:32 -1742.079886 20.596258 BFGS: 289 11:31:32 -1743.332048 20.283314 BFGS: 290 11:31:32 -1744.605362 19.959445 BFGS: 291 11:31:33 -1745.903640 19.632826 BFGS: 292 11:31:33 -1747.228124 19.293499 BFGS: 293 11:31:33 -1748.586352 18.949361 BFGS: 294 11:31:33 -1749.983319 18.585061 BFGS: 295 11:31:33 -1751.429145 18.209270 BFGS: 296 11:31:33 -1752.933518 17.801853 BFGS: 297 11:31:33 -1754.513370 17.368822 BFGS: 298 11:31:33 -1756.188180 16.880770 BFGS: 299 11:31:33 -1757.790339 16.405065 BFGS: 300 11:31:34 -1759.220548 15.955039 BFGS: 301 11:31:34 -1760.534683 15.540951 BFGS: 302 11:31:34 -1761.765932 15.139353 BFGS: 303 11:31:34 -1762.944731 14.759588 BFGS: 304 11:31:34 -1764.085816 14.383222 BFGS: 305 11:31:34 -1765.205164 14.018653 BFGS: 306 11:31:34 -1766.307976 13.652953 BFGS: 307 11:31:34 -1767.402324 13.292106 BFGS: 308 11:31:35 -1768.490099 12.923637 BFGS: 309 11:31:35 -1769.577449 12.552819 BFGS: 310 11:31:35 -1770.662524 12.168509 BFGS: 311 11:31:35 -1771.748986 11.777535 BFGS: 312 11:31:35 -1772.834690 11.368179 BFGS: 313 11:31:35 -1773.922590 10.945105 BFGS: 314 11:31:35 -1775.010617 10.499514 BFGS: 315 11:31:35 -1776.101230 10.032666 BFGS: 316 11:31:35 -1777.191772 9.537624 BFGS: 317 11:31:36 -1778.284345 9.016611 BFGS: 318 11:31:36 -1779.377287 8.774834 BFGS: 319 11:31:36 -1780.474556 8.983234 BFGS: 320 11:31:36 -1781.576274 9.193135 BFGS: 321 11:31:36 -1782.689304 9.404118 BFGS: 322 11:31:36 -1783.816265 9.616028 BFGS: 323 11:31:36 -1784.968508 9.829208 BFGS: 324 11:31:36 -1786.158579 10.043874 BFGS: 325 11:31:36 -1787.382462 10.255764 BFGS: 326 11:31:37 -1788.555134 10.446909 BFGS: 327 11:31:37 -1789.703648 10.618785 BFGS: 328 11:31:37 -1790.852498 10.772764 BFGS: 329 11:31:37 -1792.022728 10.911000 BFGS: 330 11:31:37 -1793.230723 11.036505 BFGS: 331 11:31:37 -1794.489445 11.149132 BFGS: 332 11:31:38 -1795.805996 11.251822 BFGS: 333 11:31:38 -1797.182067 11.345191 BFGS: 334 11:31:38 -1798.615859 11.430262 BFGS: 335 11:31:38 -1800.102539 11.507264 BFGS: 336 11:31:38 -1801.632505 11.576469 BFGS: 337 11:31:38 -1803.199131 11.639295 BFGS: 338 11:31:38 -1804.791505 11.694595 BFGS: 339 11:31:38 -1806.399591 11.744362 BFGS: 340 11:31:39 -1808.018581 11.787433 BFGS: 341 11:31:39 -1809.639375 11.819044 BFGS: 342 11:31:39 -1811.258747 11.842944 BFGS: 343 11:31:39 -1812.871274 11.858392 BFGS: 344 11:31:39 -1814.477960 11.868691 BFGS: 345 11:31:39 -1816.075060 11.866624 BFGS: 346 11:31:39 -1817.667801 11.903872 BFGS: 347 11:31:39 -1819.249371 12.167290 BFGS: 348 11:31:39 -1820.827036 12.473451 BFGS: 349 11:31:40 -1822.402782 12.749194 BFGS: 350 11:31:40 -1823.986058 13.112009 BFGS: 351 11:31:40 -1825.579862 13.437924 BFGS: 352 11:31:40 -1827.193930 13.739328 BFGS: 353 11:31:40 -1828.838605 14.009471 BFGS: 354 11:31:40 -1830.524557 14.253954 BFGS: 355 11:31:40 -1832.263090 14.473602 BFGS: 356 11:31:41 -1834.066771 14.668392 BFGS: 357 11:31:41 -1835.947160 14.868251 BFGS: 358 11:31:41 -1837.913901 15.129909 BFGS: 359 11:31:41 -1839.976367 15.397827 BFGS: 360 11:31:41 -1842.136575 15.657997 BFGS: 361 11:31:41 -1844.401914 15.929459 BFGS: 362 11:31:42 -1846.769682 16.193133 BFGS: 363 11:31:42 -1849.244757 16.470135 BFGS: 364 11:31:42 -1851.823584 16.744164 BFGS: 365 11:31:42 -1854.512491 17.038588 BFGS: 366 11:31:42 -1857.289274 17.326476 BFGS: 367 11:31:42 -1860.036831 17.623313 BFGS: 368 11:31:42 -1862.761261 17.906546 BFGS: 369 11:31:42 -1865.469821 18.199771 BFGS: 370 11:31:42 -1868.169601 18.476100 BFGS: 371 11:31:43 -1870.864233 18.764005 BFGS: 372 11:31:43 -1873.557123 19.034241 BFGS: 373 11:31:43 -1876.252707 19.309702 BFGS: 374 11:31:43 -1878.959042 19.571992 BFGS: 375 11:31:43 -1881.679008 19.838577 BFGS: 376 11:31:43 -1884.418522 20.093638 BFGS: 377 11:31:43 -1887.180092 20.345917 BFGS: 378 11:31:43 -1889.900289 20.581430 BFGS: 379 11:31:44 -1892.481795 20.798912 BFGS: 380 11:31:44 -1894.942206 20.992428 BFGS: 381 11:31:44 -1897.298091 21.172730 BFGS: 382 11:31:44 -1899.563406 21.328139 BFGS: 383 11:31:44 -1901.749528 21.472474 BFGS: 384 11:31:44 -1903.866443 21.600351 BFGS: 385 11:31:44 -1905.918045 21.713564 BFGS: 386 11:31:44 -1907.915164 21.820794 BFGS: 387 11:31:44 -1909.863206 21.905978 BFGS: 388 11:31:45 -1911.767519 21.988913 BFGS: 389 11:31:45 -1913.629674 22.050478 BFGS: 390 11:31:45 -1915.455657 22.109310 BFGS: 391 11:31:45 -1917.246500 22.146581 BFGS: 392 11:31:45 -1919.006802 22.186020 BFGS: 393 11:31:45 -1920.733684 22.195385 BFGS: 394 11:31:45 -1922.436107 22.215803 BFGS: 395 11:31:45 -1924.105105 22.194560 BFGS: 396 11:31:45 -1925.753374 22.199641 BFGS: 397 11:31:46 -1927.366048 22.151008 BFGS: 398 11:31:46 -1928.966495 22.136103 BFGS: 399 11:31:46 -1930.524745 22.049668 BFGS: 400 11:31:46 -1932.075399 22.021868 BFGS: 401 11:31:46 -1933.579864 21.905025 BFGS: 402 11:31:46 -1935.076486 21.841078 BFGS: 403 11:31:46 -1936.529686 21.713139 BFGS: 404 11:31:47 -1937.965666 21.605065 BFGS: 405 11:31:47 -1939.365136 21.468761 BFGS: 406 11:31:47 -1940.742434 21.327508 BFGS: 407 11:31:47 -1942.086389 21.170826 BFGS: 408 11:31:47 -1943.403963 21.002528 BFGS: 409 11:31:47 -1944.689489 20.823326 BFGS: 410 11:31:47 -1945.946425 20.630680 BFGS: 411 11:31:47 -1947.171383 20.433643 BFGS: 412 11:31:47 -1948.365363 20.213299 BFGS: 413 11:31:47 -1949.529214 19.993380 BFGS: 414 11:31:48 -1950.663164 19.755540 BFGS: 415 11:31:48 -1951.767106 19.509676 BFGS: 416 11:31:48 -1952.841011 19.247423 BFGS: 417 11:31:48 -1953.885735 18.976035 BFGS: 418 11:31:48 -1954.899315 18.691602 BFGS: 419 11:31:48 -1955.883962 18.396824 BFGS: 420 11:31:48 -1956.838951 18.078834 BFGS: 421 11:31:49 -1957.764434 17.763442 BFGS: 422 11:31:49 -1958.660151 17.420669 BFGS: 423 11:31:49 -1959.526647 17.076100 BFGS: 424 11:31:49 -1960.363377 16.704146 BFGS: 425 11:31:49 -1961.171522 16.330527 BFGS: 426 11:31:49 -1961.951724 15.922017 BFGS: 427 11:31:50 -1962.702913 15.514861 BFGS: 428 11:31:50 -1963.427534 15.074490 BFGS: 429 11:31:50 -1964.125080 14.623504 BFGS: 430 11:31:50 -1964.797637 14.123394 BFGS: 431 11:31:50 -1965.444485 13.636706 BFGS: 432 11:31:50 -1966.069040 13.056588 BFGS: 433 11:31:51 -1966.670695 12.526417 BFGS: 434 11:31:51 -1967.257049 11.825755 BFGS: 435 11:31:51 -1967.824001 11.240446 BFGS: 436 11:31:51 -1968.384138 10.387944 BFGS: 437 11:31:51 -1968.931049 9.680208 BFGS: 438 11:31:51 -1969.488083 8.641268 BFGS: 439 11:31:51 -1970.043891 9.093594 BFGS: 440 11:31:52 -1970.640824 9.545125 BFGS: 441 11:31:52 -1971.269033 10.064251 BFGS: 442 11:31:52 -1971.845347 10.305087 BFGS: 443 11:31:52 -1972.341419 10.329166 BFGS: 444 11:31:52 -1972.842450 9.935046 BFGS: 445 11:31:53 -1973.226649 9.360462 BFGS: 446 11:31:53 -1973.504180 8.839290 BFGS: 447 11:31:53 -1973.735333 8.310265 BFGS: 448 11:31:53 -1973.932899 7.828548 BFGS: 449 11:31:53 -1974.102391 7.340550 BFGS: 450 11:31:53 -1974.247359 6.883548 BFGS: 451 11:31:53 -1974.371223 6.436718 BFGS: 452 11:31:54 -1974.476471 6.007595 BFGS: 453 11:31:54 -1974.566799 5.592873 BFGS: 454 11:31:54 -1974.646086 5.199363 BFGS: 455 11:31:54 -1974.719257 4.822949 BFGS: 456 11:31:54 -1974.792359 4.485929 BFGS: 457 11:31:54 -1974.871069 4.165674 BFGS: 458 11:31:54 -1974.963415 4.118887 BFGS: 459 11:31:54 -1975.079383 4.216979 BFGS: 460 11:31:54 -1975.217964 4.364729 BFGS: 461 11:31:54 -1975.361076 4.532223 BFGS: 462 11:31:55 -1975.511203 4.719164 BFGS: 463 11:31:55 -1975.675905 4.918383 BFGS: 464 11:31:55 -1975.874888 5.130270 BFGS: 465 11:31:55 -1976.045878 5.219434 BFGS: 466 11:31:55 -1976.245894 5.507854 BFGS: 467 11:31:55 -1976.489461 5.716790 BFGS: 468 11:31:55 -1976.780649 5.867835 BFGS: 469 11:31:55 -1977.125189 5.949644 BFGS: 470 11:31:55 -1977.527717 5.968609 BFGS: 471 11:31:55 -1977.992707 5.894085 BFGS: 472 11:31:55 -1978.426022 5.759658 BFGS: 473 11:31:55 -1978.836203 5.568840 BFGS: 474 11:31:55 -1979.230057 5.519759 BFGS: 475 11:31:55 -1979.611469 5.438023 BFGS: 476 11:31:55 -1979.983991 5.450839 BFGS: 477 11:31:55 -1980.348677 5.676673 BFGS: 478 11:31:55 -1980.706015 5.855304 BFGS: 479 11:31:55 -1981.057036 5.985951 BFGS: 480 11:31:56 -1981.402322 6.067973 BFGS: 481 11:31:56 -1981.741608 6.105323 BFGS: 482 11:31:56 -1982.076514 6.085389 BFGS: 483 11:31:56 -1982.406847 6.011494 BFGS: 484 11:31:56 -1982.735458 5.886373 BFGS: 485 11:31:56 -1983.066084 5.715750 BFGS: 486 11:31:56 -1983.374526 6.110255 BFGS: 487 11:31:56 -1983.647121 6.469510 BFGS: 488 11:31:56 -1983.901394 6.787035 BFGS: 489 11:31:56 -1984.149137 7.075416 BFGS: 490 11:31:56 -1984.407049 7.311117 BFGS: 491 11:31:56 -1984.702165 7.465711 BFGS: 492 11:31:56 -1984.961468 7.468466 BFGS: 493 11:31:56 -1985.153803 7.382457 BFGS: 494 11:31:57 -1985.320299 7.252434 BFGS: 495 11:31:57 -1985.472781 7.095298 BFGS: 496 11:31:57 -1985.615761 6.930814 BFGS: 497 11:31:57 -1985.750453 6.753165 BFGS: 498 11:31:57 -1985.878316 6.571485 BFGS: 499 11:31:57 -1986.000149 6.387746 BFGS: 500 11:31:57 -1986.116657 6.204009 BFGS: 501 11:31:57 -1986.228671 6.021952 BFGS: 502 11:31:57 -1986.337064 5.840194 BFGS: 503 11:31:57 -1986.442866 5.656066 BFGS: 504 11:31:57 -1986.547516 5.473919 BFGS: 505 11:31:57 -1986.652454 5.291428 BFGS: 506 11:31:57 -1986.759799 5.161735 BFGS: 507 11:31:57 -1986.872067 5.414216 BFGS: 508 11:31:57 -1986.991554 5.677616 BFGS: 509 11:31:57 -1987.122775 5.951246 BFGS: 510 11:31:58 -1987.270480 6.231644 BFGS: 511 11:31:58 -1987.440354 6.515011 BFGS: 512 11:31:58 -1987.641651 6.790048 BFGS: 513 11:31:58 -1987.886851 7.045973 BFGS: 514 11:31:58 -1988.178181 7.235346 BFGS: 515 11:31:58 -1988.487356 7.295006 BFGS: 516 11:31:58 -1988.801640 7.186398 BFGS: 517 11:31:58 -1989.123453 6.846931 BFGS: 518 11:31:58 -1989.427470 6.228117 BFGS: 519 11:31:58 -1989.649835 6.415656 BFGS: 520 11:31:58 -1989.785631 6.673163 BFGS: 521 11:31:58 -1989.903032 6.841802 BFGS: 522 11:31:58 -1990.033404 7.061383 BFGS: 523 11:31:58 -1990.208917 7.229518 BFGS: 524 11:31:59 -1990.420726 7.431216 BFGS: 525 11:31:59 -1990.651201 7.529456 BFGS: 526 11:31:59 -1990.915854 7.637721 BFGS: 527 11:31:59 -1991.212069 7.689430 BFGS: 528 11:31:59 -1991.541332 7.734403 BFGS: 529 11:32:00 -1991.899119 7.750796 BFGS: 530 11:32:00 -1992.284840 7.749396 BFGS: 531 11:32:00 -1992.690427 7.734207 BFGS: 532 11:32:00 -1993.117364 7.697682 BFGS: 533 11:32:00 -1993.562251 7.640151 BFGS: 534 11:32:00 -1994.018373 7.572639 BFGS: 535 11:32:00 -1994.487236 7.478854 BFGS: 536 11:32:01 -1994.969972 7.376581 BFGS: 537 11:32:01 -1995.462236 7.255242 BFGS: 538 11:32:01 -1995.964201 7.122572 BFGS: 539 11:32:01 -1996.473470 6.976028 BFGS: 540 11:32:02 -1996.985602 6.814000 BFGS: 541 11:32:02 -1997.509106 6.656704 BFGS: 542 11:32:02 -1998.043068 6.483670 BFGS: 543 11:32:02 -1998.581885 6.305441 BFGS: 544 11:32:02 -1999.130052 6.118662 BFGS: 545 11:32:03 -1999.685736 5.931683 BFGS: 546 11:32:03 -2000.253501 5.746828 BFGS: 547 11:32:03 -2000.833373 5.557177 BFGS: 548 11:32:03 -2001.426073 5.372869 BFGS: 549 11:32:03 -2002.028837 5.176992 BFGS: 550 11:32:03 -2002.643137 4.995916 BFGS: 551 11:32:03 -2003.265179 4.798516 BFGS: 552 11:32:04 -2003.894517 4.627042 BFGS: 553 11:32:04 -2004.526221 4.432824 BFGS: 554 11:32:04 -2005.161360 4.275986 BFGS: 555 11:32:04 -2005.791578 4.103246 BFGS: 556 11:32:04 -2006.419311 3.985601 BFGS: 557 11:32:04 -2007.038787 4.049965 BFGS: 558 11:32:04 -2007.652293 4.091609 BFGS: 559 11:32:05 -2008.254770 4.101499 BFGS: 560 11:32:05 -2008.850685 4.082001 BFGS: 561 11:32:05 -2009.437070 4.030698 BFGS: 562 11:32:05 -2010.012352 3.944880 BFGS: 563 11:32:05 -2010.573839 3.828967 BFGS: 564 11:32:06 -2011.121233 3.687350 BFGS: 565 11:32:06 -2011.654904 3.511544 BFGS: 566 11:32:06 -2012.170164 3.327135 BFGS: 567 11:32:06 -2012.674028 3.141094 BFGS: 568 11:32:06 -2013.154020 3.058331 BFGS: 569 11:32:06 -2013.621161 2.869622 BFGS: 570 11:32:07 -2014.056934 2.773925 BFGS: 571 11:32:07 -2014.480790 2.571107 BFGS: 572 11:32:07 -2014.871593 2.442955 BFGS: 573 11:32:07 -2015.243416 2.231843 BFGS: 574 11:32:08 -2015.572740 2.200313 BFGS: 575 11:32:08 -2015.866367 2.267104 BFGS: 576 11:32:08 -2016.068837 2.432283 BFGS: 577 11:32:08 -2016.196211 2.599271 BFGS: 578 11:32:08 -2016.255384 2.736529 BFGS: 579 11:32:08 -2016.320545 2.748394 BFGS: 580 11:32:09 -2016.371749 2.841121 BFGS: 581 11:32:09 -2016.398269 2.835803 BFGS: 582 11:32:09 -2016.414099 2.963027 BFGS: 583 11:32:09 -2016.432330 3.140013 BFGS: 584 11:32:10 -2016.453872 3.386819 BFGS: 585 11:32:10 -2016.475799 3.627735 BFGS: 586 11:32:10 -2016.490617 3.702596 BFGS: 587 11:32:10 -2016.506494 3.753238 BFGS: 588 11:32:10 -2016.526300 3.715152 BFGS: 589 11:32:10 -2016.549409 3.666055 BFGS: 590 11:32:10 -2016.570708 3.579986 BFGS: 591 11:32:11 -2016.591316 3.506309 BFGS: 592 11:32:11 -2016.611563 3.419752 BFGS: 593 11:32:11 -2016.633031 3.334265 BFGS: 594 11:32:11 -2016.658096 3.228168 BFGS: 595 11:32:11 -2016.689673 3.095843 BFGS: 596 11:32:11 -2016.737420 2.858013 BFGS: 597 11:32:11 -2016.811533 2.626035 BFGS: 598 11:32:11 -2016.935192 2.555618 BFGS: 599 11:32:11 -2017.042327 2.562302 BFGS: 600 11:32:11 -2017.163923 2.579062 BFGS: 601 11:32:11 -2017.326907 2.585804 BFGS: 602 11:32:11 -2017.513099 2.547134 BFGS: 603 11:32:12 -2017.719611 2.623053 BFGS: 604 11:32:12 -2017.961448 2.718131 BFGS: 605 11:32:12 -2018.244484 2.794928 BFGS: 606 11:32:12 -2018.587653 2.972648 BFGS: 607 11:32:12 -2018.729765 3.115214 BFGS: 608 11:32:12 -2018.838873 3.041034 BFGS: 609 11:32:12 -2018.916235 2.875029 BFGS: 610 11:32:12 -2018.993293 2.561961 BFGS: 611 11:32:12 -2019.029642 2.357097 BFGS: 612 11:32:12 -2019.066223 2.023726 BFGS: 613 11:32:12 -2019.080982 2.144640 BFGS: 614 11:32:12 -2019.086961 2.158937 BFGS: 615 11:32:12 -2019.091524 2.140035 BFGS: 616 11:32:12 -2019.093452 2.105706 BFGS: 617 11:32:13 -2019.095374 2.043360 BFGS: 618 11:32:13 -2019.095808 2.050561 BFGS: 619 11:32:13 -2019.097685 2.073725 BFGS: 620 11:32:13 -2019.099905 2.098834 BFGS: 621 11:32:13 -2019.105840 2.146209 BFGS: 622 11:32:13 -2019.119983 2.225718 BFGS: 623 11:32:13 -2019.156037 2.363536 BFGS: 624 11:32:13 -2019.247538 2.616794 BFGS: 625 11:32:13 -2019.476613 3.496626 BFGS: 626 11:32:13 -2019.913782 4.556276 BFGS: 627 11:32:13 -2020.469159 5.054581 BFGS: 628 11:32:14 -2021.116781 5.049913 BFGS: 629 11:32:14 -2021.532938 4.780267 BFGS: 630 11:32:14 -2021.841155 4.444821 BFGS: 631 11:32:14 -2022.145004 4.092251 BFGS: 632 11:32:14 -2022.348343 3.730462 BFGS: 633 11:32:14 -2022.576620 3.420485 BFGS: 634 11:32:14 -2022.751796 3.107677 BFGS: 635 11:32:14 -2022.905065 2.833537 BFGS: 636 11:32:14 -2023.034175 2.562435 BFGS: 637 11:32:14 -2023.137298 2.334004 BFGS: 638 11:32:14 -2023.222427 2.081374 BFGS: 639 11:32:14 -2023.281723 1.906832 BFGS: 640 11:32:14 -2023.326735 1.651286 BFGS: 641 11:32:14 -2023.350618 1.481377 BFGS: 642 11:32:14 -2023.357831 1.476324 BFGS: 643 11:32:14 -2023.359424 1.478909 BFGS: 644 11:32:14 -2023.362100 1.478332 BFGS: 645 11:32:15 -2023.362801 1.483393 BFGS: 646 11:32:15 -2023.363215 1.520770 BFGS: 647 11:32:15 -2023.363396 1.536184 BFGS: 648 11:32:15 -2023.363507 1.553029 BFGS: 649 11:32:15 -2023.363535 1.553813 BFGS: 650 11:32:15 -2023.363561 1.551178 BFGS: 651 11:32:15 -2023.363564 1.549197 BFGS: 652 11:32:15 -2023.363566 1.545651 BFGS: 653 11:32:15 -2023.363567 1.545415 BFGS: 654 11:32:15 -2023.363567 1.545089 BFGS: 655 11:32:15 -2023.363568 1.545226 BFGS: 656 11:32:15 -2023.363569 1.545826 BFGS: 657 11:32:15 -2023.363571 1.546641 BFGS: 658 11:32:15 -2023.363577 1.548142 BFGS: 659 11:32:15 -2023.363591 1.550516 BFGS: 660 11:32:15 -2023.363629 1.554425 BFGS: 661 11:32:15 -2023.363729 1.560753 BFGS: 662 11:32:15 -2023.363989 1.570992 BFGS: 663 11:32:15 -2023.364670 1.587507 BFGS: 664 11:32:15 -2023.366450 1.613956 BFGS: 665 11:32:15 -2023.371096 1.655885 BFGS: 666 11:32:15 -2023.383191 1.720824 BFGS: 667 11:32:16 -2023.414517 1.816531 BFGS: 668 11:32:16 -2023.470100 1.896696 BFGS: 669 11:32:16 -2023.534756 1.941350 BFGS: 670 11:32:16 -2023.606834 1.952177 BFGS: 671 11:32:16 -2023.683640 1.946526 BFGS: 672 11:32:16 -2023.765145 1.924700 BFGS: 673 11:32:16 -2023.848703 1.893743 BFGS: 674 11:32:16 -2023.934086 1.852088 BFGS: 675 11:32:16 -2024.020154 1.806107 BFGS: 676 11:32:16 -2024.105536 1.746806 BFGS: 677 11:32:16 -2024.190395 1.687790 BFGS: 678 11:32:16 -2024.273126 1.620540 BFGS: 679 11:32:16 -2024.353817 1.557482 BFGS: 680 11:32:17 -2024.431890 1.485365 BFGS: 681 11:32:17 -2024.507007 1.406508 BFGS: 682 11:32:17 -2024.578706 1.334254 BFGS: 683 11:32:17 -2024.646756 1.252534 BFGS: 684 11:32:17 -2024.710930 1.170492 BFGS: 685 11:32:17 -2024.771044 1.087456 BFGS: 686 11:32:17 -2024.826560 1.005321 BFGS: 687 11:32:17 -2024.877667 0.918938 BFGS: 688 11:32:17 -2024.924206 0.831509 BFGS: 689 11:32:17 -2024.966072 0.742577 BFGS: 690 11:32:17 -2025.003161 0.652514 BFGS: 691 11:32:17 -2025.035440 0.561316 BFGS: 692 11:32:17 -2025.063121 0.470434 BFGS: 693 11:32:17 -2025.085535 0.378851 BFGS: 694 11:32:18 -2025.102933 0.283493 BFGS: 695 11:32:18 -2025.115245 0.191255 BFGS: 696 11:32:18 -2025.122527 0.092913 BFGS: 697 11:32:18 -2025.124680 0.005767 BFGS: 698 11:32:18 -2025.124684 0.001939 BFGS: 699 11:32:18 -2025.124684 0.001476 BFGS: 700 11:32:18 -2025.124684 0.000807 BFGS: 701 11:32:18 -2025.124684 0.000356 BFGS: 702 11:32:18 -2025.124684 0.000135 BFGS: 703 11:32:18 -2025.124684 0.000032 BFGS: 704 11:32:18 -2025.124684 0.000013 BFGS: 705 11:32:18 -2025.124684 0.000003 BFGS: 706 11:32:18 -2025.124684 0.000001 BFGS: 707 11:32:18 -2025.124684 0.000000 BFGS: 708 11:32:18 -2025.124684 0.000000 BFGS: 709 11:32:18 -2025.124684 0.000000 BFGS: 710 11:32:18 -2025.124684 0.000000 Minimization converged after 710 steps. Maximum force component: 8.977053599204577e-09 eV/Angstrom Maximum stress component: 1.3418611306612785e-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 = [[8.37899899e-32 3.52343164e-01 2.50000000e-01] [3.16492638e-31 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] [1.55092936e-33 8.56572637e-01 4.30904827e-01] [6.17221855e-32 1.43427363e-01 5.69095173e-01] [3.70933926e-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] [0.00000000e+00 7.05432508e-01 2.50000000e-01] [2.15662770e-35 2.94567492e-01 7.50000000e-01] [5.00000000e-01 2.05432508e-01 2.50000000e-01] [5.00000000e-01 7.94567492e-01 7.50000000e-01] [0.00000000e+00 4.20096658e-01 9.49267768e-01] [0.00000000e+00 5.79903342e-01 4.49267768e-01] [0.00000000e+00 4.20096658e-01 5.50732232e-01] [1.06255251e-35 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([[9.898101958485935, 4.910911703756735e-35, 0.0], [7.227003145883978e-36, 13.250794382147992, 0.0], [0.0, 0.0, 10.115369623795269]]) forces = [[ 7.80822567e-30 3.03452541e-09 -2.99235736e-30] [-1.65503471e-45 -3.03452541e-09 0.00000000e+00] [ 3.90411284e-30 3.03452541e-09 -4.98726227e-30] [-3.90411284e-30 -3.03452541e-09 0.00000000e+00] [-6.57003063e-46 -1.20462276e-09 6.35417164e-09] [ 6.57003063e-46 1.20462276e-09 6.35417164e-09] [-6.57003063e-46 -1.20462276e-09 -6.35417164e-09] [ 6.57003063e-46 1.20462276e-09 -6.35417164e-09] [ 9.76028209e-31 -1.20462276e-09 6.35417164e-09] [-9.76028209e-31 1.20462276e-09 6.35417164e-09] [ 9.76028209e-31 -1.20462276e-09 -6.35417164e-09] [-9.76028209e-31 1.20462276e-09 -6.35417164e-09] [ 1.40398372e-09 8.07383505e-09 1.59592393e-29] [-1.40398372e-09 -8.07383505e-09 -1.59592393e-29] [-1.40398372e-09 8.07383505e-09 -1.59592393e-29] [ 1.40398372e-09 -8.07383505e-09 1.59592393e-29] [ 1.40398372e-09 8.07383505e-09 3.19184786e-29] [-1.40398372e-09 -8.07383505e-09 -3.19184786e-29] [-1.40398372e-09 8.07383505e-09 -3.19184786e-29] [ 1.40398372e-09 -8.07383505e-09 3.19184786e-29] [ 2.77264639e-09 2.40016720e-10 7.11861427e-09] [-2.77264639e-09 -2.40016720e-10 7.11861427e-09] [-2.77264639e-09 2.40016720e-10 -7.11861427e-09] [ 2.77264639e-09 -2.40016720e-10 -7.11861427e-09] [ 2.77264639e-09 2.40016720e-10 7.11861427e-09] [-2.77264639e-09 -2.40016720e-10 7.11861427e-09] [-2.77264639e-09 2.40016720e-10 -7.11861427e-09] [ 2.77264639e-09 -2.40016720e-10 -7.11861427e-09] [-2.77264639e-09 -2.40016720e-10 -7.11861427e-09] [ 2.77264639e-09 2.40016720e-10 -7.11861427e-09] [ 2.77264639e-09 -2.40016720e-10 7.11861427e-09] [-2.77264639e-09 2.40016720e-10 7.11861427e-09] [-2.77264639e-09 -2.40016720e-10 -7.11861427e-09] [ 2.77264639e-09 2.40016720e-10 -7.11861427e-09] [ 2.77264639e-09 -2.40016720e-10 7.11861427e-09] [-2.77264639e-09 2.40016720e-10 7.11861427e-09] [-2.38237976e-45 -4.36812103e-09 0.00000000e+00] [ 2.38237976e-45 4.36812103e-09 3.98980982e-30] [-2.38237976e-45 -4.36812103e-09 0.00000000e+00] [ 2.38237976e-45 4.36812103e-09 3.98980982e-30] [ 1.81425036e-45 3.32644915e-09 5.27677179e-09] [-1.81425036e-45 -3.32644915e-09 5.27677179e-09] [ 1.81425036e-45 3.32644915e-09 -5.27677179e-09] [-1.81425036e-45 -3.32644915e-09 -5.27677179e-09] [ 1.81425036e-45 3.32644915e-09 5.27677179e-09] [-1.81425036e-45 -3.32644915e-09 5.27677179e-09] [ 1.81425036e-45 3.32644915e-09 -5.27677179e-09] [-1.81425036e-45 -3.32644915e-09 -5.27677179e-09] [ 8.97705360e-09 -6.74498087e-09 0.00000000e+00] [-8.97705360e-09 6.74498087e-09 -7.97961964e-30] [-8.97705360e-09 -6.74498087e-09 0.00000000e+00] [ 8.97705360e-09 6.74498087e-09 7.97961964e-30] [ 8.97705360e-09 -6.74498087e-09 0.00000000e+00] [-8.97705360e-09 6.74498087e-09 7.97961964e-30] [-8.97705360e-09 -6.74498087e-09 0.00000000e+00] [ 8.97705360e-09 6.74498087e-09 7.97961964e-30] [ 4.06258292e-09 1.74559145e-09 3.19184786e-29] [-4.06258292e-09 -1.74559145e-09 -1.59592393e-29] [-4.06258292e-09 1.74559145e-09 0.00000000e+00] [ 4.06258292e-09 -1.74559145e-09 -3.98980982e-29] [ 4.06258292e-09 1.74559145e-09 3.19184786e-29] [-4.06258292e-09 -1.74559145e-09 -3.98980982e-29] [-4.06258292e-09 1.74559145e-09 0.00000000e+00] [ 4.06258292e-09 -1.74559145e-09 -3.19184786e-29] [ 2.86432898e-09 3.06975235e-09 -8.23665132e-10] [-2.86432898e-09 -3.06975235e-09 -8.23665132e-10] [-2.86432898e-09 3.06975235e-09 8.23665132e-10] [ 2.86432898e-09 -3.06975235e-09 8.23665132e-10] [ 2.86432898e-09 3.06975235e-09 -8.23665132e-10] [-2.86432898e-09 -3.06975235e-09 -8.23665132e-10] [-2.86432898e-09 3.06975235e-09 8.23665132e-10] [ 2.86432898e-09 -3.06975235e-09 8.23665132e-10] [-2.86432898e-09 -3.06975235e-09 8.23665132e-10] [ 2.86432898e-09 3.06975235e-09 8.23665132e-10] [ 2.86432898e-09 -3.06975235e-09 -8.23665132e-10] [-2.86432898e-09 3.06975235e-09 -8.23665132e-10] [-2.86432898e-09 -3.06975235e-09 8.23665132e-10] [ 2.86432898e-09 3.06975235e-09 8.23665132e-10] [ 2.86432898e-09 -3.06975235e-09 -8.23665132e-10] [-2.86432898e-09 3.06975235e-09 -8.23665132e-10]] stress = [ 1.08424518e-10 4.84894364e-11 1.34186113e-10 0.00000000e+00 0.00000000e+00 -1.17387028e-47] energy per atom = -25.314058555662495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0