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 17:08:32 -1039.362139 137.2363 BFGS: 1 17:08:32 -1181.962514 85.7504 BFGS: 2 17:08:32 -1236.212449 72.4360 BFGS: 3 17:08:32 -1278.236840 68.0213 BFGS: 4 17:08:32 -1312.666271 52.4221 BFGS: 5 17:08:32 -1344.621435 47.9258 BFGS: 6 17:08:32 -1368.234899 39.1383 BFGS: 7 17:08:32 -1389.301681 35.9394 BFGS: 8 17:08:32 -1405.643758 31.9114 BFGS: 9 17:08:33 -1416.492642 28.0534 BFGS: 10 17:08:33 -1424.768585 25.2989 BFGS: 11 17:08:33 -1431.212716 21.5614 BFGS: 12 17:08:33 -1436.568648 19.8591 BFGS: 13 17:08:33 -1441.056042 16.5492 BFGS: 14 17:08:33 -1444.882120 14.9362 BFGS: 15 17:08:33 -1448.206867 13.0004 BFGS: 16 17:08:33 -1451.159221 11.5571 BFGS: 17 17:08:33 -1453.847202 10.2313 BFGS: 18 17:08:33 -1456.352040 9.1254 BFGS: 19 17:08:33 -1458.722891 8.1576 BFGS: 20 17:08:33 -1461.006819 7.3996 BFGS: 21 17:08:33 -1463.224028 6.8327 BFGS: 22 17:08:33 -1465.401791 6.3149 BFGS: 23 17:08:33 -1467.550381 5.8914 BFGS: 24 17:08:33 -1469.683717 5.5148 BFGS: 25 17:08:33 -1471.804074 5.1939 BFGS: 26 17:08:33 -1473.916521 4.9095 BFGS: 27 17:08:33 -1476.019552 4.6707 BFGS: 28 17:08:33 -1478.118245 4.4597 BFGS: 29 17:08:33 -1480.210362 4.2761 BFGS: 30 17:08:33 -1482.297419 4.1170 BFGS: 31 17:08:33 -1484.378632 4.0927 BFGS: 32 17:08:33 -1486.452448 4.1597 BFGS: 33 17:08:34 -1488.517318 4.2231 BFGS: 34 17:08:34 -1490.574117 4.2828 BFGS: 35 17:08:34 -1492.620896 4.3415 BFGS: 36 17:08:34 -1494.658729 4.3954 BFGS: 37 17:08:34 -1496.687816 4.4468 BFGS: 38 17:08:34 -1498.708807 4.4963 BFGS: 39 17:08:34 -1500.722797 4.5420 BFGS: 40 17:08:34 -1502.732303 4.5882 BFGS: 41 17:08:34 -1504.736292 4.6338 BFGS: 42 17:08:34 -1506.735885 4.6760 BFGS: 43 17:08:34 -1508.732731 4.7192 BFGS: 44 17:08:34 -1510.721288 4.7559 BFGS: 45 17:08:34 -1512.700716 4.7942 BFGS: 46 17:08:34 -1514.665489 4.8292 BFGS: 47 17:08:34 -1516.610153 4.8614 BFGS: 48 17:08:34 -1518.523844 4.8940 BFGS: 49 17:08:34 -1520.395021 5.1051 BFGS: 50 17:08:34 -1522.213504 5.3054 BFGS: 51 17:08:34 -1523.961194 5.4949 BFGS: 52 17:08:35 -1525.624986 5.6779 BFGS: 53 17:08:35 -1527.188678 5.8547 BFGS: 54 17:08:35 -1528.648675 6.0139 BFGS: 55 17:08:35 -1530.002470 6.1660 BFGS: 56 17:08:35 -1531.264667 6.2964 BFGS: 57 17:08:35 -1532.443816 6.4239 BFGS: 58 17:08:35 -1533.567373 6.5320 BFGS: 59 17:08:35 -1534.645629 6.6389 BFGS: 60 17:08:35 -1535.702649 6.7191 BFGS: 61 17:08:35 -1536.747955 6.8061 BFGS: 62 17:08:35 -1537.796599 6.8795 BFGS: 63 17:08:35 -1538.855866 6.9550 BFGS: 64 17:08:35 -1539.923129 7.0290 BFGS: 65 17:08:35 -1541.000461 7.1041 BFGS: 66 17:08:35 -1542.083227 7.1793 BFGS: 67 17:08:35 -1543.170301 7.2596 BFGS: 68 17:08:35 -1544.254512 7.3438 BFGS: 69 17:08:35 -1545.330517 7.4284 BFGS: 70 17:08:35 -1546.393687 7.5152 BFGS: 71 17:08:36 -1547.444170 7.6050 BFGS: 72 17:08:36 -1548.476391 7.8916 BFGS: 73 17:08:36 -1549.489239 8.5748 BFGS: 74 17:08:36 -1550.477568 9.2477 BFGS: 75 17:08:36 -1551.440912 9.8975 BFGS: 76 17:08:36 -1552.375632 10.5150 BFGS: 77 17:08:36 -1553.281619 11.1054 BFGS: 78 17:08:36 -1554.158001 11.6636 BFGS: 79 17:08:36 -1555.006246 12.1835 BFGS: 80 17:08:36 -1555.828574 12.6767 BFGS: 81 17:08:36 -1556.628942 13.1278 BFGS: 82 17:08:36 -1557.409815 13.5539 BFGS: 83 17:08:36 -1558.175958 13.9433 BFGS: 84 17:08:36 -1558.932653 14.3132 BFGS: 85 17:08:36 -1559.686063 14.6518 BFGS: 86 17:08:36 -1560.441641 14.9801 BFGS: 87 17:08:36 -1561.204678 15.2846 BFGS: 88 17:08:36 -1561.978656 15.5861 BFGS: 89 17:08:36 -1562.765753 15.8692 BFGS: 90 17:08:37 -1563.566301 16.1522 BFGS: 91 17:08:37 -1564.376539 16.4223 BFGS: 92 17:08:37 -1565.194331 16.6887 BFGS: 93 17:08:37 -1566.016938 16.9384 BFGS: 94 17:08:37 -1566.841741 17.1927 BFGS: 95 17:08:37 -1567.667502 17.4166 BFGS: 96 17:08:37 -1568.493555 17.6475 BFGS: 97 17:08:37 -1569.319310 17.8404 BFGS: 98 17:08:37 -1570.144325 18.0507 BFGS: 99 17:08:37 -1570.967301 18.2075 BFGS: 100 17:08:37 -1571.789156 18.4043 BFGS: 101 17:08:37 -1572.609266 18.5136 BFGS: 102 17:08:37 -1573.428062 18.6947 BFGS: 103 17:08:37 -1574.245793 18.7564 BFGS: 104 17:08:38 -1575.064615 18.9239 BFGS: 105 17:08:38 -1575.884251 18.9419 BFGS: 106 17:08:38 -1576.706435 19.0801 BFGS: 107 17:08:38 -1577.531662 19.0751 BFGS: 108 17:08:38 -1578.362444 19.1717 BFGS: 109 17:08:38 -1579.199281 19.1532 BFGS: 110 17:08:38 -1580.043187 19.1955 BFGS: 111 17:08:38 -1580.896213 19.1637 BFGS: 112 17:08:38 -1581.759006 19.1550 BFGS: 113 17:08:38 -1582.627121 19.8179 BFGS: 114 17:08:38 -1583.499164 20.5844 BFGS: 115 17:08:38 -1584.373735 21.3747 BFGS: 116 17:08:39 -1585.251732 22.1805 BFGS: 117 17:08:39 -1586.128806 23.0092 BFGS: 118 17:08:39 -1587.003355 23.8491 BFGS: 119 17:08:39 -1587.870928 24.7025 BFGS: 120 17:08:39 -1588.726817 25.5514 BFGS: 121 17:08:39 -1589.562569 26.4098 BFGS: 122 17:08:39 -1590.375277 27.2350 BFGS: 123 17:08:39 -1591.155405 28.0691 BFGS: 124 17:08:39 -1591.906935 28.8228 BFGS: 125 17:08:39 -1592.619599 29.6107 BFGS: 126 17:08:39 -1593.312479 30.2547 BFGS: 127 17:08:39 -1593.975410 30.9788 BFGS: 128 17:08:39 -1594.635692 31.5338 BFGS: 129 17:08:39 -1595.283224 32.1472 BFGS: 130 17:08:39 -1595.936837 32.6467 BFGS: 131 17:08:39 -1596.590983 33.1586 BFGS: 132 17:08:39 -1597.253988 33.6069 BFGS: 133 17:08:39 -1597.922982 34.0448 BFGS: 134 17:08:39 -1598.600800 34.4433 BFGS: 135 17:08:39 -1599.285778 34.8253 BFGS: 136 17:08:40 -1599.978599 35.1796 BFGS: 137 17:08:40 -1600.678580 35.5177 BFGS: 138 17:08:40 -1601.384721 35.8353 BFGS: 139 17:08:40 -1602.096364 36.1417 BFGS: 140 17:08:40 -1602.813248 36.4282 BFGS: 141 17:08:40 -1603.535267 36.6999 BFGS: 142 17:08:40 -1604.262157 36.9575 BFGS: 143 17:08:40 -1604.992943 37.2014 BFGS: 144 17:08:40 -1605.728289 37.4334 BFGS: 145 17:08:40 -1606.466844 37.6535 BFGS: 146 17:08:40 -1607.208891 37.8613 BFGS: 147 17:08:40 -1607.954317 38.0563 BFGS: 148 17:08:40 -1608.703034 38.2400 BFGS: 149 17:08:40 -1609.454857 38.4099 BFGS: 150 17:08:40 -1610.209420 38.5677 BFGS: 151 17:08:40 -1610.966615 38.7125 BFGS: 152 17:08:41 -1611.725883 38.8461 BFGS: 153 17:08:41 -1612.487708 38.9657 BFGS: 154 17:08:41 -1613.251718 39.0708 BFGS: 155 17:08:41 -1614.017751 39.1657 BFGS: 156 17:08:41 -1614.785949 39.2486 BFGS: 157 17:08:41 -1615.556152 39.3197 BFGS: 158 17:08:41 -1616.328431 39.3749 BFGS: 159 17:08:41 -1617.102487 39.4233 BFGS: 160 17:08:41 -1617.878812 39.4588 BFGS: 161 17:08:42 -1618.657229 39.4860 BFGS: 162 17:08:42 -1619.438094 39.5023 BFGS: 163 17:08:42 -1620.221422 39.5128 BFGS: 164 17:08:42 -1621.007913 39.5138 BFGS: 165 17:08:42 -1621.795965 39.5106 BFGS: 166 17:08:42 -1622.586918 39.4967 BFGS: 167 17:08:42 -1623.379808 39.4842 BFGS: 168 17:08:42 -1624.175863 39.4607 BFGS: 169 17:08:42 -1624.974283 39.4402 BFGS: 170 17:08:42 -1625.776441 39.4095 BFGS: 171 17:08:42 -1626.581024 39.3864 BFGS: 172 17:08:42 -1627.389220 39.3520 BFGS: 173 17:08:42 -1628.200113 39.3303 BFGS: 174 17:08:43 -1629.015047 39.2940 BFGS: 175 17:08:43 -1629.832420 39.2768 BFGS: 176 17:08:43 -1630.654974 39.2461 BFGS: 177 17:08:43 -1631.480507 39.2351 BFGS: 178 17:08:43 -1632.311719 39.2051 BFGS: 179 17:08:43 -1633.144798 39.2012 BFGS: 180 17:08:43 -1633.983761 39.1758 BFGS: 181 17:08:43 -1634.825373 39.1803 BFGS: 182 17:08:43 -1635.673409 39.1588 BFGS: 183 17:08:43 -1636.524082 39.1724 BFGS: 184 17:08:43 -1637.380542 39.1660 BFGS: 185 17:08:43 -1638.240107 39.1849 BFGS: 186 17:08:43 -1639.105584 39.1904 BFGS: 187 17:08:43 -1639.974516 39.2146 BFGS: 188 17:08:43 -1640.848278 39.2311 BFGS: 189 17:08:44 -1641.725336 39.2624 BFGS: 190 17:08:44 -1642.607451 39.2874 BFGS: 191 17:08:44 -1643.493043 39.3255 BFGS: 192 17:08:44 -1644.383118 39.3610 BFGS: 193 17:08:44 -1645.276196 39.4038 BFGS: 194 17:08:44 -1646.173189 39.4455 BFGS: 195 17:08:44 -1647.071776 39.4947 BFGS: 196 17:08:44 -1647.972132 39.5426 BFGS: 197 17:08:44 -1648.874783 39.5936 BFGS: 198 17:08:44 -1649.779536 39.6461 BFGS: 199 17:08:44 -1650.685454 39.7003 BFGS: 200 17:08:44 -1651.592483 39.7529 BFGS: 201 17:08:44 -1652.500184 39.8069 BFGS: 202 17:08:44 -1653.407502 39.8582 BFGS: 203 17:08:44 -1654.314516 39.9056 BFGS: 204 17:08:45 -1655.221101 39.9512 BFGS: 205 17:08:45 -1656.127664 39.9932 BFGS: 206 17:08:45 -1657.035046 40.0286 BFGS: 207 17:08:45 -1657.943448 40.0542 BFGS: 208 17:08:45 -1658.850561 40.0753 BFGS: 209 17:08:45 -1659.754596 40.0938 BFGS: 210 17:08:45 -1660.655237 40.1106 BFGS: 211 17:08:45 -1661.552744 40.1218 BFGS: 212 17:08:45 -1662.446819 40.1366 BFGS: 213 17:08:45 -1663.338436 40.1506 BFGS: 214 17:08:45 -1664.228459 40.1579 BFGS: 215 17:08:46 -1665.117753 40.1617 BFGS: 216 17:08:46 -1666.007406 40.1598 BFGS: 217 17:08:46 -1666.897411 40.1543 BFGS: 218 17:08:46 -1667.792114 40.1377 BFGS: 219 17:08:46 -1668.693446 40.1096 BFGS: 220 17:08:46 -1669.602217 40.0716 BFGS: 221 17:08:46 -1670.521022 40.0222 BFGS: 222 17:08:46 -1671.452628 39.9621 BFGS: 223 17:08:46 -1672.396575 39.8933 BFGS: 224 17:08:46 -1673.355342 39.8128 BFGS: 225 17:08:46 -1674.329638 39.7233 BFGS: 226 17:08:46 -1675.318118 39.6219 BFGS: 227 17:08:46 -1676.319449 39.5142 BFGS: 228 17:08:46 -1677.331531 39.3972 BFGS: 229 17:08:46 -1678.353672 39.2737 BFGS: 230 17:08:46 -1679.385088 39.1445 BFGS: 231 17:08:46 -1680.423948 39.0103 BFGS: 232 17:08:46 -1681.469734 38.8710 BFGS: 233 17:08:46 -1682.520859 38.7299 BFGS: 234 17:08:46 -1683.577809 38.5804 BFGS: 235 17:08:46 -1684.638839 38.4283 BFGS: 236 17:08:46 -1685.704368 38.2689 BFGS: 237 17:08:46 -1686.772682 38.1037 BFGS: 238 17:08:46 -1687.843771 37.9345 BFGS: 239 17:08:46 -1688.914794 37.7552 BFGS: 240 17:08:47 -1689.987174 37.5700 BFGS: 241 17:08:47 -1691.060240 37.3763 BFGS: 242 17:08:47 -1692.133231 37.1749 BFGS: 243 17:08:47 -1693.205695 36.9667 BFGS: 244 17:08:47 -1694.275787 36.7459 BFGS: 245 17:08:47 -1695.343658 36.5179 BFGS: 246 17:08:47 -1696.409477 36.2821 BFGS: 247 17:08:47 -1697.471602 36.0316 BFGS: 248 17:08:47 -1698.530175 35.7739 BFGS: 249 17:08:47 -1699.585525 35.5022 BFGS: 250 17:08:47 -1700.636896 35.2231 BFGS: 251 17:08:47 -1701.684920 34.9294 BFGS: 252 17:08:47 -1702.728922 34.6260 BFGS: 253 17:08:47 -1703.769612 34.3105 BFGS: 254 17:08:47 -1704.807252 33.9845 BFGS: 255 17:08:47 -1705.842446 33.6495 BFGS: 256 17:08:47 -1706.876156 33.3020 BFGS: 257 17:08:47 -1707.909838 32.9447 BFGS: 258 17:08:47 -1708.943094 32.5787 BFGS: 259 17:08:47 -1709.978192 32.2013 BFGS: 260 17:08:47 -1711.015079 31.8128 BFGS: 261 17:08:47 -1712.054233 31.4125 BFGS: 262 17:08:47 -1713.095783 31.0002 BFGS: 263 17:08:47 -1714.140155 30.5751 BFGS: 264 17:08:47 -1715.187463 30.1371 BFGS: 265 17:08:47 -1716.238218 29.6857 BFGS: 266 17:08:48 -1717.292076 29.2207 BFGS: 267 17:08:48 -1718.350054 28.7408 BFGS: 268 17:08:48 -1719.411215 28.2467 BFGS: 269 17:08:48 -1720.477216 27.7363 BFGS: 270 17:08:48 -1721.548178 27.2095 BFGS: 271 17:08:48 -1722.624250 26.6644 BFGS: 272 17:08:48 -1723.705690 26.1015 BFGS: 273 17:08:48 -1724.791691 25.5204 BFGS: 274 17:08:48 -1725.883981 24.9212 BFGS: 275 17:08:48 -1726.983029 24.3014 BFGS: 276 17:08:48 -1728.088929 23.7335 BFGS: 277 17:08:48 -1729.202513 23.5298 BFGS: 278 17:08:48 -1730.322852 23.3108 BFGS: 279 17:08:48 -1731.451735 23.0841 BFGS: 280 17:08:48 -1732.588976 22.8442 BFGS: 281 17:08:48 -1733.735781 22.5965 BFGS: 282 17:08:48 -1734.891423 22.3369 BFGS: 283 17:08:48 -1736.057779 22.0683 BFGS: 284 17:08:48 -1737.235509 21.7890 BFGS: 285 17:08:48 -1738.424642 21.5028 BFGS: 286 17:08:48 -1739.627613 21.2073 BFGS: 287 17:08:48 -1740.844976 20.9063 BFGS: 288 17:08:48 -1742.079886 20.5963 BFGS: 289 17:08:48 -1743.332048 20.2833 BFGS: 290 17:08:48 -1744.605362 19.9594 BFGS: 291 17:08:48 -1745.903640 19.6328 BFGS: 292 17:08:48 -1747.228124 19.2935 BFGS: 293 17:08:49 -1748.586352 18.9494 BFGS: 294 17:08:49 -1749.983319 18.5851 BFGS: 295 17:08:49 -1751.429145 18.2093 BFGS: 296 17:08:49 -1752.933518 17.8019 BFGS: 297 17:08:49 -1754.513370 17.3688 BFGS: 298 17:08:49 -1756.188180 16.8808 BFGS: 299 17:08:49 -1757.790339 16.4051 BFGS: 300 17:08:49 -1759.220548 15.9550 BFGS: 301 17:08:49 -1760.534683 15.5410 BFGS: 302 17:08:49 -1761.765932 15.1394 BFGS: 303 17:08:49 -1762.944731 14.7596 BFGS: 304 17:08:49 -1764.085816 14.3832 BFGS: 305 17:08:49 -1765.205164 14.0187 BFGS: 306 17:08:49 -1766.307976 13.6530 BFGS: 307 17:08:49 -1767.402324 13.2921 BFGS: 308 17:08:49 -1768.490099 12.9236 BFGS: 309 17:08:49 -1769.577449 12.5528 BFGS: 310 17:08:49 -1770.662524 12.1685 BFGS: 311 17:08:49 -1771.748986 11.7775 BFGS: 312 17:08:49 -1772.834690 11.3682 BFGS: 313 17:08:49 -1773.922590 10.9451 BFGS: 314 17:08:49 -1775.010617 10.4995 BFGS: 315 17:08:49 -1776.101230 10.0327 BFGS: 316 17:08:49 -1777.191772 9.5376 BFGS: 317 17:08:49 -1778.284345 9.0166 BFGS: 318 17:08:49 -1779.377287 8.7748 BFGS: 319 17:08:49 -1780.474556 8.9832 BFGS: 320 17:08:49 -1781.576274 9.1931 BFGS: 321 17:08:50 -1782.689304 9.4041 BFGS: 322 17:08:50 -1783.816265 9.6160 BFGS: 323 17:08:50 -1784.968508 9.8292 BFGS: 324 17:08:50 -1786.158579 10.0439 BFGS: 325 17:08:50 -1787.382462 10.2558 BFGS: 326 17:08:50 -1788.555134 10.4469 BFGS: 327 17:08:50 -1789.703648 10.6188 BFGS: 328 17:08:50 -1790.852498 10.7728 BFGS: 329 17:08:50 -1792.022728 10.9110 BFGS: 330 17:08:50 -1793.230723 11.0365 BFGS: 331 17:08:50 -1794.489445 11.1491 BFGS: 332 17:08:50 -1795.805996 11.2518 BFGS: 333 17:08:50 -1797.182067 11.3452 BFGS: 334 17:08:50 -1798.615859 11.4303 BFGS: 335 17:08:50 -1800.102539 11.5073 BFGS: 336 17:08:50 -1801.632505 11.5765 BFGS: 337 17:08:50 -1803.199131 11.6393 BFGS: 338 17:08:50 -1804.791505 11.6946 BFGS: 339 17:08:50 -1806.399591 11.7444 BFGS: 340 17:08:50 -1808.018581 11.7874 BFGS: 341 17:08:50 -1809.639375 11.8190 BFGS: 342 17:08:50 -1811.258747 11.8429 BFGS: 343 17:08:50 -1812.871274 11.8584 BFGS: 344 17:08:50 -1814.477960 11.8687 BFGS: 345 17:08:50 -1816.075060 11.8666 BFGS: 346 17:08:50 -1817.667801 11.9039 BFGS: 347 17:08:50 -1819.249371 12.1673 BFGS: 348 17:08:51 -1820.827036 12.4735 BFGS: 349 17:08:51 -1822.402782 12.7492 BFGS: 350 17:08:51 -1823.986058 13.1120 BFGS: 351 17:08:51 -1825.579862 13.4379 BFGS: 352 17:08:51 -1827.193930 13.7393 BFGS: 353 17:08:51 -1828.838605 14.0095 BFGS: 354 17:08:51 -1830.524557 14.2540 BFGS: 355 17:08:51 -1832.263090 14.4736 BFGS: 356 17:08:51 -1834.066771 14.6684 BFGS: 357 17:08:51 -1835.947160 14.8683 BFGS: 358 17:08:51 -1837.913901 15.1299 BFGS: 359 17:08:51 -1839.976367 15.3978 BFGS: 360 17:08:51 -1842.136575 15.6580 BFGS: 361 17:08:51 -1844.401914 15.9295 BFGS: 362 17:08:51 -1846.769682 16.1931 BFGS: 363 17:08:51 -1849.244757 16.4701 BFGS: 364 17:08:51 -1851.823584 16.7442 BFGS: 365 17:08:51 -1854.512491 17.0386 BFGS: 366 17:08:51 -1857.289274 17.3265 BFGS: 367 17:08:51 -1860.036831 17.6233 BFGS: 368 17:08:51 -1862.761261 17.9065 BFGS: 369 17:08:51 -1865.469821 18.1998 BFGS: 370 17:08:51 -1868.169601 18.4761 BFGS: 371 17:08:51 -1870.864233 18.7640 BFGS: 372 17:08:51 -1873.557123 19.0342 BFGS: 373 17:08:51 -1876.252707 19.3097 BFGS: 374 17:08:52 -1878.959042 19.5720 BFGS: 375 17:08:52 -1881.679008 19.8386 BFGS: 376 17:08:52 -1884.418522 20.0936 BFGS: 377 17:08:52 -1887.180092 20.3459 BFGS: 378 17:08:52 -1889.900289 20.5814 BFGS: 379 17:08:52 -1892.481795 20.7989 BFGS: 380 17:08:52 -1894.942206 20.9924 BFGS: 381 17:08:52 -1897.298091 21.1727 BFGS: 382 17:08:52 -1899.563406 21.3281 BFGS: 383 17:08:52 -1901.749528 21.4725 BFGS: 384 17:08:52 -1903.866443 21.6004 BFGS: 385 17:08:52 -1905.918045 21.7136 BFGS: 386 17:08:52 -1907.915164 21.8208 BFGS: 387 17:08:52 -1909.863206 21.9060 BFGS: 388 17:08:52 -1911.767519 21.9889 BFGS: 389 17:08:52 -1913.629674 22.0505 BFGS: 390 17:08:52 -1915.455657 22.1093 BFGS: 391 17:08:52 -1917.246500 22.1466 BFGS: 392 17:08:52 -1919.006802 22.1860 BFGS: 393 17:08:52 -1920.733684 22.1954 BFGS: 394 17:08:52 -1922.436107 22.2158 BFGS: 395 17:08:52 -1924.105105 22.1946 BFGS: 396 17:08:52 -1925.753374 22.1996 BFGS: 397 17:08:52 -1927.366048 22.1510 BFGS: 398 17:08:52 -1928.966495 22.1361 BFGS: 399 17:08:52 -1930.524745 22.0497 BFGS: 400 17:08:52 -1932.075399 22.0219 BFGS: 401 17:08:53 -1933.579864 21.9050 BFGS: 402 17:08:53 -1935.076486 21.8411 BFGS: 403 17:08:53 -1936.529686 21.7131 BFGS: 404 17:08:53 -1937.965666 21.6051 BFGS: 405 17:08:53 -1939.365136 21.4688 BFGS: 406 17:08:53 -1940.742434 21.3275 BFGS: 407 17:08:53 -1942.086389 21.1708 BFGS: 408 17:08:53 -1943.403963 21.0025 BFGS: 409 17:08:53 -1944.689489 20.8233 BFGS: 410 17:08:53 -1945.946425 20.6307 BFGS: 411 17:08:53 -1947.171383 20.4336 BFGS: 412 17:08:53 -1948.365363 20.2133 BFGS: 413 17:08:53 -1949.529214 19.9934 BFGS: 414 17:08:53 -1950.663164 19.7555 BFGS: 415 17:08:53 -1951.767106 19.5097 BFGS: 416 17:08:53 -1952.841011 19.2474 BFGS: 417 17:08:53 -1953.885735 18.9760 BFGS: 418 17:08:53 -1954.899315 18.6916 BFGS: 419 17:08:53 -1955.883962 18.3968 BFGS: 420 17:08:53 -1956.838951 18.0788 BFGS: 421 17:08:53 -1957.764434 17.7634 BFGS: 422 17:08:53 -1958.660151 17.4207 BFGS: 423 17:08:53 -1959.526647 17.0761 BFGS: 424 17:08:53 -1960.363377 16.7041 BFGS: 425 17:08:54 -1961.171522 16.3305 BFGS: 426 17:08:54 -1961.951724 15.9220 BFGS: 427 17:08:54 -1962.702913 15.5149 BFGS: 428 17:08:54 -1963.427534 15.0745 BFGS: 429 17:08:54 -1964.125080 14.6235 BFGS: 430 17:08:54 -1964.797637 14.1234 BFGS: 431 17:08:54 -1965.444485 13.6367 BFGS: 432 17:08:54 -1966.069040 13.0566 BFGS: 433 17:08:54 -1966.670695 12.5264 BFGS: 434 17:08:54 -1967.257049 11.8258 BFGS: 435 17:08:54 -1967.824001 11.2404 BFGS: 436 17:08:54 -1968.384138 10.3879 BFGS: 437 17:08:54 -1968.931049 9.6802 BFGS: 438 17:08:54 -1969.488083 8.6413 BFGS: 439 17:08:54 -1970.043891 9.0936 BFGS: 440 17:08:54 -1970.640824 9.5451 BFGS: 441 17:08:54 -1971.269033 10.0643 BFGS: 442 17:08:54 -1971.845347 10.3051 BFGS: 443 17:08:54 -1972.341419 10.3292 BFGS: 444 17:08:54 -1972.842450 9.9350 BFGS: 445 17:08:55 -1973.226649 9.3605 BFGS: 446 17:08:55 -1973.504180 8.8393 BFGS: 447 17:08:55 -1973.735333 8.3103 BFGS: 448 17:08:55 -1973.932899 7.8285 BFGS: 449 17:08:55 -1974.102391 7.3405 BFGS: 450 17:08:55 -1974.247359 6.8835 BFGS: 451 17:08:55 -1974.371223 6.4367 BFGS: 452 17:08:55 -1974.476471 6.0076 BFGS: 453 17:08:55 -1974.566799 5.5929 BFGS: 454 17:08:55 -1974.646086 5.1994 BFGS: 455 17:08:55 -1974.719257 4.8229 BFGS: 456 17:08:55 -1974.792359 4.4859 BFGS: 457 17:08:55 -1974.871069 4.1657 BFGS: 458 17:08:55 -1974.963415 4.1189 BFGS: 459 17:08:55 -1975.079383 4.2170 BFGS: 460 17:08:55 -1975.217964 4.3647 BFGS: 461 17:08:55 -1975.361076 4.5322 BFGS: 462 17:08:55 -1975.511203 4.7192 BFGS: 463 17:08:55 -1975.675905 4.9184 BFGS: 464 17:08:55 -1975.874888 5.1303 BFGS: 465 17:08:55 -1976.045878 5.2194 BFGS: 466 17:08:55 -1976.245894 5.5079 BFGS: 467 17:08:56 -1976.489461 5.7168 BFGS: 468 17:08:56 -1976.780649 5.8678 BFGS: 469 17:08:56 -1977.125189 5.9496 BFGS: 470 17:08:56 -1977.527717 5.9686 BFGS: 471 17:08:56 -1977.992707 5.8941 BFGS: 472 17:08:56 -1978.426022 5.7597 BFGS: 473 17:08:56 -1978.836203 5.5688 BFGS: 474 17:08:56 -1979.230057 5.5198 BFGS: 475 17:08:56 -1979.611469 5.4380 BFGS: 476 17:08:56 -1979.983991 5.4508 BFGS: 477 17:08:56 -1980.348677 5.6767 BFGS: 478 17:08:56 -1980.706015 5.8553 BFGS: 479 17:08:56 -1981.057036 5.9860 BFGS: 480 17:08:56 -1981.402322 6.0680 BFGS: 481 17:08:56 -1981.741608 6.1053 BFGS: 482 17:08:56 -1982.076514 6.0854 BFGS: 483 17:08:56 -1982.406847 6.0115 BFGS: 484 17:08:56 -1982.735458 5.8864 BFGS: 485 17:08:56 -1983.066084 5.7158 BFGS: 486 17:08:56 -1983.374526 6.1103 BFGS: 487 17:08:56 -1983.647121 6.4695 BFGS: 488 17:08:56 -1983.901394 6.7870 BFGS: 489 17:08:56 -1984.149137 7.0754 BFGS: 490 17:08:56 -1984.407049 7.3111 BFGS: 491 17:08:56 -1984.702165 7.4657 BFGS: 492 17:08:57 -1984.961468 7.4685 BFGS: 493 17:08:57 -1985.153803 7.3825 BFGS: 494 17:08:57 -1985.320299 7.2524 BFGS: 495 17:08:57 -1985.472781 7.0953 BFGS: 496 17:08:57 -1985.615761 6.9308 BFGS: 497 17:08:57 -1985.750453 6.7532 BFGS: 498 17:08:57 -1985.878316 6.5715 BFGS: 499 17:08:57 -1986.000149 6.3877 BFGS: 500 17:08:57 -1986.116657 6.2040 BFGS: 501 17:08:57 -1986.228671 6.0220 BFGS: 502 17:08:57 -1986.337064 5.8402 BFGS: 503 17:08:57 -1986.442866 5.6561 BFGS: 504 17:08:57 -1986.547516 5.4739 BFGS: 505 17:08:57 -1986.652454 5.2914 BFGS: 506 17:08:57 -1986.759799 5.1617 BFGS: 507 17:08:57 -1986.872067 5.4142 BFGS: 508 17:08:57 -1986.991554 5.6776 BFGS: 509 17:08:57 -1987.122775 5.9512 BFGS: 510 17:08:57 -1987.270480 6.2316 BFGS: 511 17:08:57 -1987.440354 6.5150 BFGS: 512 17:08:57 -1987.641651 6.7900 BFGS: 513 17:08:57 -1987.886851 7.0460 BFGS: 514 17:08:57 -1988.178181 7.2353 BFGS: 515 17:08:57 -1988.487356 7.2950 BFGS: 516 17:08:58 -1988.801640 7.1864 BFGS: 517 17:08:58 -1989.123453 6.8469 BFGS: 518 17:08:58 -1989.427470 6.2281 BFGS: 519 17:08:58 -1989.649835 6.4157 BFGS: 520 17:08:58 -1989.785631 6.6732 BFGS: 521 17:08:58 -1989.903032 6.8418 BFGS: 522 17:08:58 -1990.033404 7.0614 BFGS: 523 17:08:58 -1990.208917 7.2295 BFGS: 524 17:08:58 -1990.420726 7.4312 BFGS: 525 17:08:58 -1990.651201 7.5295 BFGS: 526 17:08:58 -1990.915854 7.6377 BFGS: 527 17:08:58 -1991.212069 7.6894 BFGS: 528 17:08:58 -1991.541332 7.7344 BFGS: 529 17:08:58 -1991.899119 7.7508 BFGS: 530 17:08:58 -1992.284840 7.7494 BFGS: 531 17:08:58 -1992.690427 7.7342 BFGS: 532 17:08:58 -1993.117364 7.6977 BFGS: 533 17:08:58 -1993.562251 7.6402 BFGS: 534 17:08:58 -1994.018373 7.5726 BFGS: 535 17:08:59 -1994.487236 7.4789 BFGS: 536 17:08:59 -1994.969972 7.3766 BFGS: 537 17:08:59 -1995.462236 7.2552 BFGS: 538 17:08:59 -1995.964201 7.1226 BFGS: 539 17:08:59 -1996.473470 6.9760 BFGS: 540 17:08:59 -1996.985602 6.8140 BFGS: 541 17:08:59 -1997.509106 6.6567 BFGS: 542 17:08:59 -1998.043068 6.4837 BFGS: 543 17:08:59 -1998.581885 6.3054 BFGS: 544 17:08:59 -1999.130052 6.1187 BFGS: 545 17:08:59 -1999.685736 5.9317 BFGS: 546 17:08:59 -2000.253501 5.7468 BFGS: 547 17:08:59 -2000.833373 5.5572 BFGS: 548 17:08:59 -2001.426073 5.3729 BFGS: 549 17:08:59 -2002.028837 5.1770 BFGS: 550 17:08:59 -2002.643137 4.9959 BFGS: 551 17:08:59 -2003.265179 4.7985 BFGS: 552 17:08:59 -2003.894517 4.6270 BFGS: 553 17:08:59 -2004.526221 4.4328 BFGS: 554 17:09:00 -2005.161360 4.2760 BFGS: 555 17:09:00 -2005.791578 4.1032 BFGS: 556 17:09:00 -2006.419311 3.9856 BFGS: 557 17:09:00 -2007.038787 4.0500 BFGS: 558 17:09:00 -2007.652293 4.0916 BFGS: 559 17:09:00 -2008.254770 4.1015 BFGS: 560 17:09:00 -2008.850685 4.0820 BFGS: 561 17:09:00 -2009.437070 4.0307 BFGS: 562 17:09:00 -2010.012352 3.9449 BFGS: 563 17:09:00 -2010.573839 3.8290 BFGS: 564 17:09:00 -2011.121233 3.6873 BFGS: 565 17:09:00 -2011.654904 3.5115 BFGS: 566 17:09:00 -2012.170164 3.3271 BFGS: 567 17:09:00 -2012.674028 3.1411 BFGS: 568 17:09:00 -2013.154020 3.0583 BFGS: 569 17:09:00 -2013.621161 2.8696 BFGS: 570 17:09:00 -2014.056934 2.7739 BFGS: 571 17:09:00 -2014.480790 2.5711 BFGS: 572 17:09:00 -2014.871593 2.4430 BFGS: 573 17:09:00 -2015.243416 2.2318 BFGS: 574 17:09:00 -2015.572740 2.2003 BFGS: 575 17:09:01 -2015.866367 2.2671 BFGS: 576 17:09:01 -2016.068837 2.4323 BFGS: 577 17:09:01 -2016.196211 2.5993 BFGS: 578 17:09:01 -2016.255384 2.7365 BFGS: 579 17:09:01 -2016.320545 2.7484 BFGS: 580 17:09:01 -2016.371749 2.8411 BFGS: 581 17:09:01 -2016.398269 2.8358 BFGS: 582 17:09:01 -2016.414099 2.9630 BFGS: 583 17:09:01 -2016.432330 3.1400 BFGS: 584 17:09:01 -2016.453872 3.3868 BFGS: 585 17:09:01 -2016.475799 3.6277 BFGS: 586 17:09:01 -2016.490617 3.7026 BFGS: 587 17:09:01 -2016.506494 3.7532 BFGS: 588 17:09:01 -2016.526300 3.7152 BFGS: 589 17:09:01 -2016.549409 3.6661 BFGS: 590 17:09:01 -2016.570708 3.5800 BFGS: 591 17:09:01 -2016.591316 3.5063 BFGS: 592 17:09:01 -2016.611563 3.4198 BFGS: 593 17:09:01 -2016.633031 3.3343 BFGS: 594 17:09:01 -2016.658096 3.2282 BFGS: 595 17:09:01 -2016.689673 3.0958 BFGS: 596 17:09:01 -2016.737420 2.8580 BFGS: 597 17:09:01 -2016.811533 2.6260 BFGS: 598 17:09:01 -2016.935192 2.5556 BFGS: 599 17:09:01 -2017.042327 2.5623 BFGS: 600 17:09:02 -2017.163923 2.5791 BFGS: 601 17:09:02 -2017.326907 2.5858 BFGS: 602 17:09:02 -2017.513099 2.5471 BFGS: 603 17:09:02 -2017.719611 2.6231 BFGS: 604 17:09:02 -2017.961448 2.7181 BFGS: 605 17:09:02 -2018.244484 2.7949 BFGS: 606 17:09:02 -2018.587653 2.9726 BFGS: 607 17:09:02 -2018.729765 3.1152 BFGS: 608 17:09:02 -2018.838873 3.0410 BFGS: 609 17:09:02 -2018.916235 2.8750 BFGS: 610 17:09:02 -2018.993293 2.5620 BFGS: 611 17:09:02 -2019.029642 2.3571 BFGS: 612 17:09:02 -2019.066223 2.0237 BFGS: 613 17:09:02 -2019.080982 2.1446 BFGS: 614 17:09:02 -2019.086961 2.1589 BFGS: 615 17:09:02 -2019.091524 2.1400 BFGS: 616 17:09:02 -2019.093452 2.1057 BFGS: 617 17:09:02 -2019.095374 2.0434 BFGS: 618 17:09:02 -2019.095808 2.0506 BFGS: 619 17:09:02 -2019.097685 2.0737 BFGS: 620 17:09:02 -2019.099905 2.0988 BFGS: 621 17:09:02 -2019.105840 2.1462 BFGS: 622 17:09:02 -2019.119983 2.2257 BFGS: 623 17:09:02 -2019.156037 2.3635 BFGS: 624 17:09:02 -2019.247538 2.6168 BFGS: 625 17:09:03 -2019.476613 3.4966 BFGS: 626 17:09:03 -2019.913782 4.5563 BFGS: 627 17:09:03 -2020.469159 5.0546 BFGS: 628 17:09:03 -2021.116781 5.0499 BFGS: 629 17:09:03 -2021.532938 4.7803 BFGS: 630 17:09:03 -2021.841155 4.4448 BFGS: 631 17:09:03 -2022.145004 4.0923 BFGS: 632 17:09:03 -2022.348343 3.7305 BFGS: 633 17:09:03 -2022.576620 3.4205 BFGS: 634 17:09:03 -2022.751796 3.1077 BFGS: 635 17:09:03 -2022.905065 2.8335 BFGS: 636 17:09:03 -2023.034175 2.5624 BFGS: 637 17:09:03 -2023.137298 2.3340 BFGS: 638 17:09:03 -2023.222427 2.0814 BFGS: 639 17:09:03 -2023.281723 1.9068 BFGS: 640 17:09:03 -2023.326735 1.6513 BFGS: 641 17:09:03 -2023.350618 1.4814 BFGS: 642 17:09:03 -2023.357831 1.4763 BFGS: 643 17:09:03 -2023.359424 1.4789 BFGS: 644 17:09:03 -2023.362100 1.4783 BFGS: 645 17:09:03 -2023.362801 1.4834 BFGS: 646 17:09:03 -2023.363215 1.5208 BFGS: 647 17:09:03 -2023.363396 1.5362 BFGS: 648 17:09:03 -2023.363507 1.5530 BFGS: 649 17:09:03 -2023.363535 1.5538 BFGS: 650 17:09:04 -2023.363561 1.5512 BFGS: 651 17:09:04 -2023.363564 1.5492 BFGS: 652 17:09:04 -2023.363566 1.5457 BFGS: 653 17:09:04 -2023.363567 1.5454 BFGS: 654 17:09:04 -2023.363567 1.5451 BFGS: 655 17:09:04 -2023.363568 1.5452 BFGS: 656 17:09:04 -2023.363569 1.5458 BFGS: 657 17:09:04 -2023.363571 1.5466 BFGS: 658 17:09:04 -2023.363577 1.5481 BFGS: 659 17:09:04 -2023.363591 1.5505 BFGS: 660 17:09:04 -2023.363629 1.5544 BFGS: 661 17:09:04 -2023.363729 1.5608 BFGS: 662 17:09:04 -2023.363989 1.5710 BFGS: 663 17:09:04 -2023.364670 1.5875 BFGS: 664 17:09:04 -2023.366450 1.6140 BFGS: 665 17:09:04 -2023.371096 1.6559 BFGS: 666 17:09:04 -2023.383191 1.7208 BFGS: 667 17:09:04 -2023.414517 1.8165 BFGS: 668 17:09:04 -2023.470100 1.8967 BFGS: 669 17:09:04 -2023.534756 1.9414 BFGS: 670 17:09:04 -2023.606834 1.9522 BFGS: 671 17:09:04 -2023.683640 1.9465 BFGS: 672 17:09:04 -2023.765145 1.9247 BFGS: 673 17:09:04 -2023.848703 1.8937 BFGS: 674 17:09:04 -2023.934086 1.8521 BFGS: 675 17:09:04 -2024.020154 1.8061 BFGS: 676 17:09:05 -2024.105536 1.7468 BFGS: 677 17:09:05 -2024.190395 1.6878 BFGS: 678 17:09:05 -2024.273126 1.6205 BFGS: 679 17:09:05 -2024.353817 1.5575 BFGS: 680 17:09:05 -2024.431890 1.4854 BFGS: 681 17:09:05 -2024.507007 1.4065 BFGS: 682 17:09:05 -2024.578706 1.3343 BFGS: 683 17:09:05 -2024.646756 1.2525 BFGS: 684 17:09:05 -2024.710930 1.1705 BFGS: 685 17:09:05 -2024.771044 1.0875 BFGS: 686 17:09:05 -2024.826560 1.0053 BFGS: 687 17:09:05 -2024.877667 0.9189 BFGS: 688 17:09:05 -2024.924206 0.8315 BFGS: 689 17:09:05 -2024.966072 0.7426 BFGS: 690 17:09:05 -2025.003161 0.6525 BFGS: 691 17:09:05 -2025.035440 0.5613 BFGS: 692 17:09:05 -2025.063121 0.4704 BFGS: 693 17:09:05 -2025.085535 0.3789 BFGS: 694 17:09:05 -2025.102933 0.2835 BFGS: 695 17:09:05 -2025.115245 0.1913 BFGS: 696 17:09:05 -2025.122527 0.0929 BFGS: 697 17:09:05 -2025.124680 0.0058 BFGS: 698 17:09:05 -2025.124684 0.0019 BFGS: 699 17:09:05 -2025.124684 0.0015 BFGS: 700 17:09:06 -2025.124684 0.0008 BFGS: 701 17:09:06 -2025.124684 0.0004 BFGS: 702 17:09:06 -2025.124684 0.0001 BFGS: 703 17:09:06 -2025.124684 0.0000 BFGS: 704 17:09:06 -2025.124684 0.0000 BFGS: 705 17:09:06 -2025.124684 0.0000 BFGS: 706 17:09:06 -2025.124684 0.0000 BFGS: 707 17:09:06 -2025.124684 0.0000 BFGS: 708 17:09:06 -2025.124684 0.0000 BFGS: 709 17:09:06 -2025.124684 0.0000 BFGS: 710 17:09:06 -2025.124684 0.0000 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