element(s): ['Mo', 'Se'] AFLOW prototype label: A15B19_hP68_176_h2i_efh2i Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6413', '2.0650224', '0.16173114', '0.5310351', '0.51206116', '0.34496871', '0.69292829', '0.65813701', '0.17017989', '0.14925321', '0.059922667', '0.18370945', '0.68684026', '0.63340868', '0.035513859', '0.32812074', '0.047684604', '0.0017709189', '0.37367209', '0.64412995'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.34496871 0.83290755 0.25 ] [0.14925321 0.97907332 0.05992267] [0.68684026 0.50313081 0.63340868] [0. 0. 0.16173114] [0.33333333 0.66666667 0.0310351 ] [0.65813701 0.96520872 0.25 ] [0.32812074 0.29260688 0.0476846 ] [0.37367209 0.37190117 0.64412995]] spacegroup = 176 cell = [[9.6413, 0, 0], [-4.82065, 8.3496107255069, 0], [0, 0, 19.9095]] ========================================= Step Time Energy fmax BFGS: 0 14:27:24 -879.969198 129.412809 BFGS: 1 14:27:25 -1020.715269 75.789195 BFGS: 2 14:27:26 -1072.520464 66.060527 BFGS: 3 14:27:26 -1114.070416 58.227781 BFGS: 4 14:27:27 -1150.614448 47.581369 BFGS: 5 14:27:28 -1181.341344 32.578555 BFGS: 6 14:27:29 -1201.917362 28.776340 BFGS: 7 14:27:29 -1218.088589 21.206189 BFGS: 8 14:27:30 -1230.155166 16.675643 BFGS: 9 14:27:31 -1237.992029 13.623480 BFGS: 10 14:27:32 -1243.271836 11.758528 BFGS: 11 14:27:33 -1247.208891 10.224465 BFGS: 12 14:27:33 -1250.348061 9.198673 BFGS: 13 14:27:34 -1253.074509 8.305352 BFGS: 14 14:27:35 -1255.496952 7.614905 BFGS: 15 14:27:36 -1257.753028 7.034846 BFGS: 16 14:27:37 -1259.902154 6.536065 BFGS: 17 14:27:38 -1262.002724 6.284970 BFGS: 18 14:27:39 -1264.093098 6.537855 BFGS: 19 14:27:40 -1266.195831 6.793573 BFGS: 20 14:27:41 -1268.327326 7.058067 BFGS: 21 14:27:41 -1270.510293 7.330904 BFGS: 22 14:27:42 -1272.763287 7.615815 BFGS: 23 14:27:43 -1275.108283 7.919706 BFGS: 24 14:27:44 -1277.558575 8.236683 BFGS: 25 14:27:45 -1280.132844 8.569416 BFGS: 26 14:27:46 -1282.837918 8.915563 BFGS: 27 14:27:46 -1285.683961 9.275416 BFGS: 28 14:27:47 -1288.670422 9.649403 BFGS: 29 14:27:48 -1291.794170 10.026905 BFGS: 30 14:27:49 -1295.048975 10.408216 BFGS: 31 14:27:49 -1298.425537 10.794577 BFGS: 32 14:27:50 -1301.908933 11.175615 BFGS: 33 14:27:51 -1305.486500 11.555007 BFGS: 34 14:27:52 -1309.143229 11.925289 BFGS: 35 14:27:52 -1312.865900 12.285413 BFGS: 36 14:27:53 -1316.644354 12.633619 BFGS: 37 14:27:54 -1320.475888 12.970581 BFGS: 38 14:27:55 -1324.355136 13.293750 BFGS: 39 14:27:56 -1328.286867 13.603192 BFGS: 40 14:27:56 -1332.276936 13.900048 BFGS: 41 14:27:57 -1336.337164 14.189578 BFGS: 42 14:27:58 -1340.479883 14.471830 BFGS: 43 14:27:59 -1344.720189 14.751372 BFGS: 44 14:28:00 -1349.073056 15.024768 BFGS: 45 14:28:01 -1353.555019 15.297405 BFGS: 46 14:28:01 -1358.180545 15.569262 BFGS: 47 14:28:02 -1362.955685 15.844379 BFGS: 48 14:28:03 -1367.886910 16.116787 BFGS: 49 14:28:04 -1372.982960 16.395597 BFGS: 50 14:28:05 -1378.239742 16.672261 BFGS: 51 14:28:06 -1383.661811 16.951135 BFGS: 52 14:28:07 -1389.242593 17.232528 BFGS: 53 14:28:08 -1394.963649 17.517512 BFGS: 54 14:28:09 -1400.789608 17.806824 BFGS: 55 14:28:10 -1406.658785 18.095075 BFGS: 56 14:28:11 -1412.483713 18.384050 BFGS: 57 14:28:12 -1418.137891 18.672359 BFGS: 58 14:28:13 -1423.448034 18.956868 BFGS: 59 14:28:14 -1428.002756 19.227441 BFGS: 60 14:28:15 -1432.155273 19.475373 BFGS: 61 14:28:16 -1435.952802 19.705457 BFGS: 62 14:28:16 -1439.649190 19.912997 BFGS: 63 14:28:17 -1443.074415 20.106386 BFGS: 64 14:28:18 -1446.649012 20.287766 BFGS: 65 14:28:19 -1450.636410 20.469830 BFGS: 66 14:28:20 -1453.840259 20.631077 BFGS: 67 14:28:21 -1457.816076 20.816182 BFGS: 68 14:28:22 -1460.896070 20.951119 BFGS: 69 14:28:23 -1463.936334 21.078068 BFGS: 70 14:28:24 -1467.110244 21.200607 BFGS: 71 14:28:25 -1470.943008 21.336684 BFGS: 72 14:28:25 -1475.886957 21.537890 BFGS: 73 14:28:26 -1480.143874 21.675269 BFGS: 74 14:28:28 -1484.030532 21.780133 BFGS: 75 14:28:28 -1487.678871 21.859567 BFGS: 76 14:28:30 -1491.131776 21.917283 BFGS: 77 14:28:31 -1494.417728 21.959947 BFGS: 78 14:28:32 -1497.549882 21.982730 BFGS: 79 14:28:33 -1500.543504 21.995833 BFGS: 80 14:28:34 -1503.407353 21.993287 BFGS: 81 14:28:35 -1506.157031 21.981650 BFGS: 82 14:28:37 -1508.802611 21.959530 BFGS: 83 14:28:37 -1511.358160 21.933667 BFGS: 84 14:28:38 -1513.829435 21.905286 BFGS: 85 14:28:39 -1516.226014 21.870553 BFGS: 86 14:28:40 -1518.556132 21.834650 BFGS: 87 14:28:41 -1520.826118 21.797857 BFGS: 88 14:28:42 -1523.041864 21.754794 BFGS: 89 14:28:43 -1525.210489 21.710863 BFGS: 90 14:28:44 -1527.335027 21.663979 BFGS: 91 14:28:45 -1529.420260 21.615701 BFGS: 92 14:28:46 -1531.469909 21.569126 BFGS: 93 14:28:48 -1533.487598 21.518354 BFGS: 94 14:28:49 -1535.474340 21.470426 BFGS: 95 14:28:50 -1537.433592 21.417208 BFGS: 96 14:28:51 -1539.369085 21.363044 BFGS: 97 14:28:52 -1541.281888 21.308019 BFGS: 98 14:28:53 -1543.173595 21.252600 BFGS: 99 14:28:54 -1545.047831 21.195863 BFGS: 100 14:28:55 -1546.904468 21.143610 BFGS: 101 14:28:56 -1548.744063 21.085570 BFGS: 102 14:28:57 -1550.568700 21.028530 BFGS: 103 14:28:58 -1552.380938 20.969561 BFGS: 104 14:28:59 -1554.181525 20.913228 BFGS: 105 14:29:00 -1555.971743 20.856307 BFGS: 106 14:29:01 -1557.752700 20.794823 BFGS: 107 14:29:02 -1559.526228 20.732606 BFGS: 108 14:29:03 -1561.292423 20.676247 BFGS: 109 14:29:04 -1563.051201 20.613483 BFGS: 110 14:29:05 -1564.808476 20.554263 BFGS: 111 14:29:06 -1566.559219 20.490973 BFGS: 112 14:29:08 -1568.309698 20.428531 BFGS: 113 14:29:09 -1570.056264 20.368777 BFGS: 114 14:29:09 -1571.805154 20.305013 BFGS: 115 14:29:11 -1573.550586 20.241452 BFGS: 116 14:29:12 -1575.302731 20.177572 BFGS: 117 14:29:13 -1577.053407 20.116871 BFGS: 118 14:29:14 -1578.813111 20.053070 BFGS: 119 14:29:15 -1580.572338 19.989041 BFGS: 120 14:29:16 -1582.342197 19.925876 BFGS: 121 14:29:17 -1584.114946 19.861862 BFGS: 122 14:29:18 -1585.894242 19.797413 BFGS: 123 14:29:19 -1587.568028 19.705516 BFGS: 124 14:29:20 -1589.462136 19.667755 BFGS: 125 14:29:21 -1591.410751 19.629068 BFGS: 126 14:29:22 -1593.434466 19.586958 BFGS: 127 14:29:23 -1595.481940 19.544706 BFGS: 128 14:29:24 -1597.557625 19.494535 BFGS: 129 14:29:25 -1599.605563 19.439549 BFGS: 130 14:29:26 -1601.686441 19.376299 BFGS: 131 14:29:27 -1603.495793 19.283524 BFGS: 132 14:29:28 -1605.230833 19.178520 BFGS: 133 14:29:29 -1606.691266 19.061809 BFGS: 134 14:29:30 -1608.178788 18.945021 BFGS: 135 14:29:31 -1609.610506 18.826772 BFGS: 136 14:29:33 -1611.026730 18.707248 BFGS: 137 14:29:34 -1612.407032 18.590064 BFGS: 138 14:29:35 -1613.778576 18.466868 BFGS: 139 14:29:36 -1615.129647 18.345845 BFGS: 140 14:29:37 -1616.467368 18.224062 BFGS: 141 14:29:38 -1617.786130 18.101388 BFGS: 142 14:29:39 -1619.089619 17.980739 BFGS: 143 14:29:40 -1620.374276 17.856831 BFGS: 144 14:29:41 -1621.647619 17.731454 BFGS: 145 14:29:43 -1622.904242 17.606208 BFGS: 146 14:29:44 -1624.147788 17.480034 BFGS: 147 14:29:45 -1625.377765 17.353930 BFGS: 148 14:29:46 -1626.595453 17.227412 BFGS: 149 14:29:47 -1627.800087 17.100475 BFGS: 150 14:29:48 -1628.994520 16.972716 BFGS: 151 14:29:49 -1630.177841 16.845180 BFGS: 152 14:29:51 -1631.350291 16.719060 BFGS: 153 14:29:51 -1632.511528 16.594478 BFGS: 154 14:29:53 -1633.660159 16.467741 BFGS: 155 14:29:54 -1634.802088 16.341250 BFGS: 156 14:29:55 -1635.936041 16.211572 BFGS: 157 14:29:56 -1637.065176 16.082148 BFGS: 158 14:29:57 -1638.184587 15.951764 BFGS: 159 14:29:58 -1639.299006 15.825796 BFGS: 160 14:29:59 -1640.402026 15.696198 BFGS: 161 14:30:00 -1641.497570 15.565419 BFGS: 162 14:30:01 -1642.592704 15.434175 BFGS: 163 14:30:02 -1643.683634 15.306729 BFGS: 164 14:30:03 -1644.767156 15.175193 BFGS: 165 14:30:04 -1645.847709 15.043605 BFGS: 166 14:30:05 -1646.922942 14.912590 BFGS: 167 14:30:06 -1647.989707 14.780674 BFGS: 168 14:30:07 -1649.056411 14.648426 BFGS: 169 14:30:08 -1650.122862 14.523787 BFGS: 170 14:30:09 -1651.172124 14.391442 BFGS: 171 14:30:10 -1652.221483 14.258422 BFGS: 172 14:30:11 -1653.275072 14.131830 BFGS: 173 14:30:12 -1654.326557 14.000790 BFGS: 174 14:30:13 -1655.378795 13.867625 BFGS: 175 14:30:15 -1656.421746 13.734586 BFGS: 176 14:30:16 -1657.468598 13.600307 BFGS: 177 14:30:17 -1658.521139 13.467019 BFGS: 178 14:30:18 -1659.581510 13.332317 BFGS: 179 14:30:18 -1660.651207 13.202757 BFGS: 180 14:30:20 -1661.729471 13.067484 BFGS: 181 14:30:21 -1662.819621 12.935044 BFGS: 182 14:30:22 -1663.925521 12.798413 BFGS: 183 14:30:23 -1665.054164 12.666300 BFGS: 184 14:30:24 -1666.214903 12.528392 BFGS: 185 14:30:25 -1667.429967 12.400833 BFGS: 186 14:30:26 -1668.747739 12.262362 BFGS: 187 14:30:27 -1670.318692 12.122006 BFGS: 188 14:30:28 -1672.674977 11.951577 BFGS: 189 14:30:29 -1673.872540 11.809480 BFGS: 190 14:30:30 -1675.229859 11.660250 BFGS: 191 14:30:31 -1676.595124 11.504414 BFGS: 192 14:30:32 -1677.975678 11.347646 BFGS: 193 14:30:33 -1679.374549 11.186454 BFGS: 194 14:30:34 -1680.792390 11.025562 BFGS: 195 14:30:35 -1682.227273 10.858988 BFGS: 196 14:30:36 -1683.682548 10.689813 BFGS: 197 14:30:38 -1685.154061 10.516772 BFGS: 198 14:30:39 -1686.642902 10.342453 BFGS: 199 14:30:40 -1688.148473 10.164806 BFGS: 200 14:30:41 -1689.666184 9.983196 BFGS: 201 14:30:42 -1691.191501 9.799177 BFGS: 202 14:30:43 -1692.726751 9.609936 BFGS: 203 14:30:44 -1694.260174 9.423002 BFGS: 204 14:30:45 -1695.786730 9.229798 BFGS: 205 14:30:46 -1697.310590 9.033608 BFGS: 206 14:30:47 -1698.807418 8.839445 BFGS: 207 14:30:48 -1700.281717 8.647374 BFGS: 208 14:30:49 -1701.724178 8.452955 BFGS: 209 14:30:50 -1703.134269 8.259926 BFGS: 210 14:30:51 -1704.501572 8.066691 BFGS: 211 14:30:53 -1705.823754 7.885353 BFGS: 212 14:30:54 -1707.095242 7.702823 BFGS: 213 14:30:55 -1708.322758 7.521701 BFGS: 214 14:30:56 -1709.505760 7.355486 BFGS: 215 14:30:57 -1710.635805 7.186941 BFGS: 216 14:30:59 -1711.745360 7.014526 BFGS: 217 14:31:00 -1712.799890 6.852541 BFGS: 218 14:31:01 -1713.849765 6.686120 BFGS: 219 14:31:02 -1714.836361 6.527268 BFGS: 220 14:31:03 -1715.847672 6.372041 BFGS: 221 14:31:04 -1716.773244 6.218087 BFGS: 222 14:31:06 -1717.754617 6.065163 BFGS: 223 14:31:07 -1718.642097 5.919583 BFGS: 224 14:31:08 -1719.570423 5.773744 BFGS: 225 14:31:09 -1720.445977 5.884409 BFGS: 226 14:31:10 -1721.329955 6.053566 BFGS: 227 14:31:11 -1722.192287 6.221755 BFGS: 228 14:31:12 -1723.047834 6.389809 BFGS: 229 14:31:14 -1723.896574 6.559568 BFGS: 230 14:31:15 -1724.730355 6.727145 BFGS: 231 14:31:16 -1725.572924 6.897003 BFGS: 232 14:31:17 -1726.385722 7.063817 BFGS: 233 14:31:18 -1727.223148 7.243576 BFGS: 234 14:31:19 -1728.031187 7.412373 BFGS: 235 14:31:20 -1728.852816 7.585771 BFGS: 236 14:31:21 -1729.661575 7.757769 BFGS: 237 14:31:22 -1730.473807 7.931607 BFGS: 238 14:31:23 -1731.283183 8.105458 BFGS: 239 14:31:24 -1732.092988 8.278893 BFGS: 240 14:31:25 -1732.901632 8.452537 BFGS: 241 14:31:26 -1733.711890 8.626605 BFGS: 242 14:31:27 -1734.522058 8.801305 BFGS: 243 14:31:28 -1735.334705 8.981285 BFGS: 244 14:31:30 -1736.151285 9.158757 BFGS: 245 14:31:31 -1736.966272 9.337142 BFGS: 246 14:31:31 -1737.784661 9.515549 BFGS: 247 14:31:33 -1738.603323 9.699021 BFGS: 248 14:31:34 -1739.426466 9.883268 BFGS: 249 14:31:35 -1740.247974 10.070921 BFGS: 250 14:31:36 -1741.078478 10.257949 BFGS: 251 14:31:37 -1741.904263 10.449933 BFGS: 252 14:31:38 -1742.743556 10.644289 BFGS: 253 14:31:39 -1743.566897 10.838190 BFGS: 254 14:31:40 -1744.431024 11.039786 BFGS: 255 14:31:41 -1745.311125 11.240887 BFGS: 256 14:31:43 -1746.066729 11.424799 BFGS: 257 14:31:44 -1746.922339 11.618438 BFGS: 258 14:31:44 -1747.778172 11.816181 BFGS: 259 14:31:45 -1748.641038 12.007786 BFGS: 260 14:31:46 -1749.496400 12.194507 BFGS: 261 14:31:47 -1750.354521 12.381187 BFGS: 262 14:31:49 -1751.206643 12.565226 BFGS: 263 14:31:50 -1752.059432 12.747419 BFGS: 264 14:31:51 -1752.907000 12.926068 BFGS: 265 14:31:52 -1753.751634 13.101284 BFGS: 266 14:31:53 -1754.592519 13.272057 BFGS: 267 14:31:54 -1755.429440 13.438773 BFGS: 268 14:31:55 -1756.259752 13.598716 BFGS: 269 14:31:56 -1757.085492 13.752280 BFGS: 270 14:31:58 -1757.903238 13.899965 BFGS: 271 14:31:59 -1758.715172 14.038188 BFGS: 272 14:32:00 -1759.518665 14.166864 BFGS: 273 14:32:01 -1760.314765 14.288670 BFGS: 274 14:32:02 -1761.101373 14.397257 BFGS: 275 14:32:03 -1761.879068 14.495404 BFGS: 276 14:32:05 -1762.644279 14.580727 BFGS: 277 14:32:06 -1763.398468 14.654209 BFGS: 278 14:32:07 -1764.140281 14.714527 BFGS: 279 14:32:08 -1764.871405 14.763099 BFGS: 280 14:32:09 -1765.588511 14.803071 BFGS: 281 14:32:10 -1766.293196 14.831664 BFGS: 282 14:32:11 -1766.983000 14.847140 BFGS: 283 14:32:12 -1767.662505 14.845457 BFGS: 284 14:32:13 -1768.325098 14.834268 BFGS: 285 14:32:14 -1768.976984 14.814263 BFGS: 286 14:32:15 -1769.612050 14.781641 BFGS: 287 14:32:16 -1770.238982 14.736878 BFGS: 288 14:32:17 -1770.843697 14.685776 BFGS: 289 14:32:18 -1771.447015 14.622676 BFGS: 290 14:32:20 -1772.024115 14.559000 BFGS: 291 14:32:21 -1772.603864 14.481162 BFGS: 292 14:32:22 -1773.154331 14.400143 BFGS: 293 14:32:23 -1773.707918 14.311966 BFGS: 294 14:32:24 -1774.233697 14.219003 BFGS: 295 14:32:25 -1774.764292 14.120509 BFGS: 296 14:32:26 -1775.266421 14.017992 BFGS: 297 14:32:27 -1775.773925 13.911611 BFGS: 298 14:32:29 -1776.254625 13.801023 BFGS: 299 14:32:30 -1776.738979 13.688427 BFGS: 300 14:32:31 -1777.200702 13.572540 BFGS: 301 14:32:33 -1777.662083 13.455003 BFGS: 302 14:32:34 -1778.106547 13.334829 BFGS: 303 14:32:35 -1778.547333 13.213774 BFGS: 304 14:32:36 -1778.975115 13.091109 BFGS: 305 14:32:38 -1779.396946 12.967947 BFGS: 306 14:32:39 -1779.808761 12.844380 BFGS: 307 14:32:41 -1780.215311 12.718608 BFGS: 308 14:32:42 -1780.612191 12.599075 BFGS: 309 14:32:44 -1781.004979 12.470882 BFGS: 310 14:32:45 -1781.389557 12.345461 BFGS: 311 14:32:46 -1781.769564 12.216721 BFGS: 312 14:32:47 -1782.142812 12.095322 BFGS: 313 14:32:49 -1782.511589 11.967307 BFGS: 314 14:32:49 -1782.875506 11.841596 BFGS: 315 14:32:51 -1783.235337 11.715802 BFGS: 316 14:32:52 -1783.590369 11.590025 BFGS: 317 14:32:54 -1783.942083 11.463682 BFGS: 318 14:32:55 -1784.290034 11.340668 BFGS: 319 14:32:56 -1784.635747 11.507804 BFGS: 320 14:32:58 -1784.978164 11.707296 BFGS: 321 14:32:59 -1785.318495 11.900942 BFGS: 322 14:33:00 -1785.657179 12.097803 BFGS: 323 14:33:02 -1785.993961 12.285006 BFGS: 324 14:33:03 -1786.328514 12.479003 BFGS: 325 14:33:04 -1786.663305 12.662164 BFGS: 326 14:33:05 -1786.996150 12.851587 BFGS: 327 14:33:06 -1787.329580 13.028463 BFGS: 328 14:33:07 -1787.661166 13.213400 BFGS: 329 14:33:08 -1787.993890 13.383842 BFGS: 330 14:33:09 -1788.324810 13.562989 BFGS: 331 14:33:10 -1788.657462 13.726068 BFGS: 332 14:33:11 -1788.987849 13.897892 BFGS: 333 14:33:12 -1789.320482 14.052691 BFGS: 334 14:33:14 -1789.650844 14.216355 BFGS: 335 14:33:15 -1789.984028 14.363265 BFGS: 336 14:33:16 -1790.314803 14.518245 BFGS: 337 14:33:17 -1790.647473 14.658264 BFGS: 338 14:33:18 -1790.979015 14.799860 BFGS: 339 14:33:20 -1791.312368 14.932560 BFGS: 340 14:33:21 -1791.644153 15.060244 BFGS: 341 14:33:22 -1791.978055 15.184481 BFGS: 342 14:33:24 -1792.310450 15.299107 BFGS: 343 14:33:25 -1792.644429 15.413384 BFGS: 344 14:33:26 -1792.977357 15.514429 BFGS: 345 14:33:27 -1793.311167 15.616927 BFGS: 346 14:33:28 -1793.644756 15.702884 BFGS: 347 14:33:29 -1793.977832 15.793201 BFGS: 348 14:33:31 -1794.311341 15.864606 BFGS: 349 14:33:32 -1794.644103 15.938803 BFGS: 350 14:33:33 -1794.977333 15.992492 BFGS: 351 14:33:34 -1795.309033 16.051573 BFGS: 352 14:33:35 -1795.641312 16.090567 BFGS: 353 14:33:36 -1795.971217 16.131315 BFGS: 354 14:33:38 -1796.302339 16.155379 BFGS: 355 14:33:39 -1796.630202 16.176251 BFGS: 356 14:33:40 -1796.959346 16.177653 BFGS: 357 14:33:41 -1797.286374 16.180062 BFGS: 358 14:33:43 -1797.613400 16.157142 BFGS: 359 14:33:44 -1797.938880 16.138596 BFGS: 360 14:33:45 -1798.263386 16.093886 BFGS: 361 14:33:47 -1798.586444 16.050933 BFGS: 362 14:33:48 -1798.909171 15.980099 BFGS: 363 14:33:49 -1799.229785 15.912618 BFGS: 364 14:33:50 -1799.550413 15.813354 BFGS: 365 14:33:51 -1799.868160 15.719331 BFGS: 366 14:33:53 -1800.186601 15.588111 BFGS: 367 14:33:54 -1800.502196 15.464216 BFGS: 368 14:33:55 -1800.816740 15.301690 BFGS: 369 14:33:56 -1801.130529 15.140735 BFGS: 370 14:33:57 -1801.443224 14.941459 BFGS: 371 14:33:58 -1801.754805 14.745884 BFGS: 372 14:33:59 -1802.064701 14.506619 BFGS: 373 14:34:00 -1802.373227 14.270105 BFGS: 374 14:34:01 -1802.681698 13.987934 BFGS: 375 14:34:03 -1802.989449 13.895493 BFGS: 376 14:34:04 -1803.296659 13.885423 BFGS: 377 14:34:05 -1803.604940 13.868979 BFGS: 378 14:34:06 -1803.912207 13.851728 BFGS: 379 14:34:07 -1804.221877 13.823761 BFGS: 380 14:34:08 -1804.529087 13.792768 BFGS: 381 14:34:09 -1804.838910 13.747855 BFGS: 382 14:34:10 -1805.148336 13.705553 BFGS: 383 14:34:11 -1805.460723 13.644362 BFGS: 384 14:34:12 -1805.778224 13.582927 BFGS: 385 14:34:14 -1806.094575 13.504892 BFGS: 386 14:34:15 -1806.424598 13.418883 BFGS: 387 14:34:16 -1806.751109 13.312661 BFGS: 388 14:34:17 -1807.105458 13.188532 BFGS: 389 14:34:18 -1807.451151 13.045280 BFGS: 390 14:34:19 -1807.851141 12.852264 BFGS: 391 14:34:20 -1808.249404 12.624893 BFGS: 392 14:34:21 -1808.689154 13.041876 BFGS: 393 14:34:23 -1809.146431 14.284057 BFGS: 394 14:34:23 -1809.764346 16.038515 BFGS: 395 14:34:24 -1810.113307 16.784727 BFGS: 396 14:34:26 -1810.371928 17.048918 BFGS: 397 14:34:26 -1810.611993 17.169859 BFGS: 398 14:34:28 -1810.837100 17.196916 BFGS: 399 14:34:29 -1811.050224 17.174376 BFGS: 400 14:34:30 -1811.252604 17.111408 BFGS: 401 14:34:31 -1811.444434 17.022827 BFGS: 402 14:34:32 -1811.626662 16.912535 BFGS: 403 14:34:34 -1811.799386 16.784139 BFGS: 404 14:34:35 -1811.963484 16.640615 BFGS: 405 14:34:36 -1812.118891 16.482203 BFGS: 406 14:34:37 -1812.265796 16.310081 BFGS: 407 14:34:38 -1812.404961 16.117625 BFGS: 408 14:34:39 -1812.536879 15.914146 BFGS: 409 14:34:40 -1812.661688 15.695804 BFGS: 410 14:34:41 -1812.779049 15.459017 BFGS: 411 14:34:42 -1812.890298 15.200783 BFGS: 412 14:34:43 -1812.995988 14.918375 BFGS: 413 14:34:44 -1813.095959 14.614312 BFGS: 414 14:34:45 -1813.192563 14.272586 BFGS: 415 14:34:46 -1813.288349 13.877323 BFGS: 416 14:34:47 -1813.388108 13.390680 BFGS: 417 14:34:48 -1813.499012 12.717642 BFGS: 418 14:34:49 -1813.583707 12.366173 BFGS: 419 14:34:50 -1813.684986 12.131671 BFGS: 420 14:34:51 -1813.738515 12.121687 BFGS: 421 14:34:52 -1813.774134 12.215125 BFGS: 422 14:34:53 -1813.797507 12.315050 BFGS: 423 14:34:54 -1813.821918 12.409082 BFGS: 424 14:34:56 -1813.861118 12.419569 BFGS: 425 14:34:57 -1813.918940 12.261746 BFGS: 426 14:34:58 -1813.951947 12.067127 BFGS: 427 14:34:59 -1813.976644 11.864252 BFGS: 428 14:35:00 -1813.993630 11.663846 BFGS: 429 14:35:01 -1814.004245 11.472175 BFGS: 430 14:35:02 -1814.009542 11.398192 BFGS: 431 14:35:03 -1814.017551 11.325117 BFGS: 432 14:35:04 -1814.022558 11.335203 BFGS: 433 14:35:05 -1814.027042 11.399950 BFGS: 434 14:35:05 -1814.029703 11.454109 BFGS: 435 14:35:06 -1814.032392 11.505271 BFGS: 436 14:35:07 -1814.034430 11.519401 BFGS: 437 14:35:08 -1814.035600 11.512018 BFGS: 438 14:35:09 -1814.036168 11.509761 BFGS: 439 14:35:10 -1814.036526 11.522394 BFGS: 440 14:35:11 -1814.036746 11.548698 BFGS: 441 14:35:12 -1814.036928 11.592346 BFGS: 442 14:35:13 -1814.037020 11.624837 BFGS: 443 14:35:14 -1814.037072 11.648522 BFGS: 444 14:35:15 -1814.037095 11.658514 BFGS: 445 14:35:16 -1814.037105 11.665010 BFGS: 446 14:35:18 -1814.037108 11.665606 BFGS: 447 14:35:19 -1814.037113 11.665261 BFGS: 448 14:35:20 -1814.037116 11.664237 BFGS: 449 14:35:21 -1814.037126 11.660580 BFGS: 450 14:35:22 -1814.037144 11.655973 BFGS: 451 14:35:23 -1814.037192 11.647533 BFGS: 452 14:35:24 -1814.037311 11.634411 BFGS: 453 14:35:25 -1814.037624 11.612727 BFGS: 454 14:35:26 -1814.038432 11.577684 BFGS: 455 14:35:27 -1814.040547 11.520436 BFGS: 456 14:35:29 -1814.046068 11.426729 BFGS: 457 14:35:30 -1814.060510 11.272054 BFGS: 458 14:35:31 -1814.098257 11.013930 BFGS: 459 14:35:32 -1814.196731 10.576765 BFGS: 460 14:35:33 -1814.452165 10.149054 BFGS: 461 14:35:34 -1815.101329 9.957531 BFGS: 462 14:35:35 -1815.969688 9.626522 BFGS: 463 14:35:37 -1816.778010 9.314491 BFGS: 464 14:35:38 -1817.569959 9.007704 BFGS: 465 14:35:39 -1818.353635 8.712540 BFGS: 466 14:35:40 -1819.129676 8.419147 BFGS: 467 14:35:41 -1819.901151 8.125665 BFGS: 468 14:35:42 -1820.651128 7.843068 BFGS: 469 14:35:43 -1821.387014 7.563494 BFGS: 470 14:35:44 -1822.107395 7.283792 BFGS: 471 14:35:45 -1822.807406 7.009246 BFGS: 472 14:35:46 -1823.483677 6.735598 BFGS: 473 14:35:48 -1824.137463 6.465282 BFGS: 474 14:35:49 -1824.765424 6.200833 BFGS: 475 14:35:49 -1825.368160 5.941277 BFGS: 476 14:35:51 -1825.949092 5.684919 BFGS: 477 14:35:52 -1826.504868 5.433947 BFGS: 478 14:35:53 -1827.034634 5.185208 BFGS: 479 14:35:54 -1827.541891 4.939916 BFGS: 480 14:35:55 -1828.025209 4.694799 BFGS: 481 14:35:56 -1828.481953 4.457767 BFGS: 482 14:35:57 -1828.918161 4.222877 BFGS: 483 14:35:58 -1829.330373 3.989840 BFGS: 484 14:35:59 -1829.718481 3.767528 BFGS: 485 14:36:00 -1830.081895 3.553079 BFGS: 486 14:36:02 -1830.424181 3.338179 BFGS: 487 14:36:03 -1830.748333 3.121544 BFGS: 488 14:36:04 -1831.051384 2.909032 BFGS: 489 14:36:05 -1831.333683 2.702084 BFGS: 490 14:36:06 -1831.595499 2.500550 BFGS: 491 14:36:07 -1831.836754 2.304667 BFGS: 492 14:36:09 -1832.056566 2.113671 BFGS: 493 14:36:10 -1832.259146 1.922662 BFGS: 494 14:36:11 -1832.442997 1.736863 BFGS: 495 14:36:12 -1832.608733 1.554651 BFGS: 496 14:36:13 -1832.756497 1.381100 BFGS: 497 14:36:14 -1832.887337 1.210904 BFGS: 498 14:36:15 -1833.000491 1.048362 BFGS: 499 14:36:16 -1833.097645 0.887100 BFGS: 500 14:36:17 -1833.176979 0.744991 BFGS: 501 14:36:18 -1833.243376 0.602784 BFGS: 502 14:36:20 -1833.295680 0.470001 BFGS: 503 14:36:21 -1833.335558 0.344347 BFGS: 504 14:36:22 -1833.363900 0.227772 BFGS: 505 14:36:23 -1833.382078 0.150217 BFGS: 506 14:36:24 -1833.390693 0.074720 BFGS: 507 14:36:25 -1833.391919 0.034189 BFGS: 508 14:36:27 -1833.392049 0.023448 BFGS: 509 14:36:28 -1833.392193 0.003992 BFGS: 510 14:36:29 -1833.392200 0.001654 BFGS: 511 14:36:30 -1833.392201 0.001777 BFGS: 512 14:36:31 -1833.392202 0.001116 BFGS: 513 14:36:32 -1833.392202 0.000766 BFGS: 514 14:36:33 -1833.392202 0.000505 BFGS: 515 14:36:34 -1833.392202 0.000238 BFGS: 516 14:36:35 -1833.392202 0.000086 BFGS: 517 14:36:37 -1833.392202 0.000046 BFGS: 518 14:36:38 -1833.392202 0.000015 BFGS: 519 14:36:39 -1833.392202 0.000004 BFGS: 520 14:36:40 -1833.392202 0.000001 BFGS: 521 14:36:41 -1833.392202 0.000000 BFGS: 522 14:36:42 -1833.392202 0.000000 BFGS: 523 14:36:43 -1833.392202 0.000000 BFGS: 524 14:36:45 -1833.392202 0.000000 BFGS: 525 14:36:46 -1833.392202 0.000000 BFGS: 526 14:36:47 -1833.392202 0.000000 BFGS: 527 14:36:47 -1833.392202 0.000000 BFGS: 528 14:36:49 -1833.392202 0.000000 Minimization converged after 528 steps. Maximum force component: 1.182348896158834e-08 eV/Angstrom Maximum stress component: 7.249877485530979e-11 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', '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 = [[0.36295515 0.00750874 0.25 ] [0.99249126 0.35544641 0.25 ] [0.64455359 0.63704485 0.25 ] [0.63704485 0.99249126 0.75 ] [0.00750874 0.64455359 0.75 ] [0.35544641 0.36295515 0.75 ] [0.27089907 0.13041666 0.07354192] [0.86958334 0.14048241 0.07354192] [0.85951759 0.72910093 0.07354192] [0.72910093 0.86958334 0.57354192] [0.13041666 0.85951759 0.57354192] [0.14048241 0.27089907 0.57354192] [0.72910093 0.86958334 0.92645808] [0.13041666 0.85951759 0.92645808] [0.14048241 0.27089907 0.92645808] [0.27089907 0.13041666 0.42645808] [0.86958334 0.14048241 0.42645808] [0.85951759 0.72910093 0.42645808] [0.69779617 0.54345675 0.64290236] [0.45654325 0.15433942 0.64290236] [0.84566058 0.30220383 0.64290236] [0.30220383 0.45654325 0.14290236] [0.54345675 0.84566058 0.14290236] [0.15433942 0.69779617 0.14290236] [0.30220383 0.45654325 0.35709764] [0.54345675 0.84566058 0.35709764] [0.15433942 0.69779617 0.35709764] [0.69779617 0.54345675 0.85709764] [0.45654325 0.15433942 0.85709764] [0.84566058 0.30220383 0.85709764] [1. 1. 0.1705071 ] [1. 1. 0.6705071 ] [1. 1. 0.8294929 ] [1. 1. 0.3294929 ] [0.33333333 0.66666667 0.00635595] [0.66666667 0.33333333 0.50635595] [0.66666667 0.33333333 0.99364405] [0.33333333 0.66666667 0.49364405] [0.79788722 0.02937612 0.25 ] [0.97062388 0.7685111 0.25 ] [0.2314889 0.20211278 0.25 ] [0.20211278 0.97062388 0.75 ] [0.02937612 0.2314889 0.75 ] [0.7685111 0.79788722 0.75 ] [0.44539042 0.37804918 0.96428229] [0.62195082 0.06734124 0.96428229] [0.93265876 0.55460958 0.96428229] [0.55460958 0.62195082 0.46428229] [0.37804918 0.93265876 0.46428229] [0.06734124 0.44539042 0.46428229] [0.55460958 0.62195082 0.03571771] [0.37804918 0.93265876 0.03571771] [0.06734124 0.44539042 0.03571771] [0.44539042 0.37804918 0.53571771] [0.62195082 0.06734124 0.53571771] [0.93265876 0.55460958 0.53571771] [0.43864621 0.59982477 0.62321995] [0.40017523 0.83882144 0.62321995] [0.16117856 0.56135379 0.62321995] [0.56135379 0.40017523 0.12321995] [0.59982477 0.16117856 0.12321995] [0.83882144 0.43864621 0.12321995] [0.56135379 0.40017523 0.37678005] [0.59982477 0.16117856 0.37678005] [0.83882144 0.43864621 0.37678005] [0.43864621 0.59982477 0.87678005] [0.40017523 0.83882144 0.87678005] [0.16117856 0.56135379 0.87678005]] cellpar = Cell([[9.247720444258961, 0.001162356114874516, 1.9344544295247313e-34], [-4.624866852053192, 8.008179653767533, 3.552878070079561e-34], [4.504052678739639e-34, 1.2229243721180475e-33, 14.096638867203353]]) forces = [[ 6.17326071e-10 1.19874311e-09 -4.63345304e-31] [-1.34680502e-09 -6.47514972e-11 -4.63345304e-30] [ 7.29478954e-10 -1.13399162e-09 -4.87507165e-44] [-6.17326071e-10 -1.19874311e-09 -8.05685793e-44] [ 1.34680502e-09 6.47514972e-11 3.18178627e-44] [-7.29478954e-10 1.13399162e-09 4.87507165e-44] [ 5.19711709e-10 -1.60106856e-10 9.44795502e-10] [-1.21199250e-10 5.30136971e-10 9.44795502e-10] [-3.98512459e-10 -3.70030115e-10 9.44795502e-10] [-5.19711709e-10 1.60106856e-10 9.44795502e-10] [ 1.21199250e-10 -5.30136971e-10 9.44795502e-10] [ 3.98512459e-10 3.70030115e-10 9.44795502e-10] [-5.19711709e-10 1.60106856e-10 -9.44795502e-10] [ 1.21199250e-10 -5.30136971e-10 -9.44795502e-10] [ 3.98512459e-10 3.70030115e-10 -9.44795502e-10] [ 5.19711709e-10 -1.60106856e-10 -9.44795502e-10] [-1.21199250e-10 5.30136971e-10 -9.44795502e-10] [-3.98512459e-10 -3.70030115e-10 -9.44795502e-10] [ 5.61552827e-10 -2.97527525e-09 1.92794408e-09] [ 2.29588753e-09 1.97395664e-09 1.92794408e-09] [-2.85744036e-09 1.00131861e-09 1.92794408e-09] [-5.61552827e-10 2.97527525e-09 1.92794408e-09] [-2.29588753e-09 -1.97395664e-09 1.92794408e-09] [ 2.85744036e-09 -1.00131861e-09 1.92794408e-09] [-5.61552827e-10 2.97527525e-09 -1.92794408e-09] [-2.29588753e-09 -1.97395664e-09 -1.92794408e-09] [ 2.85744036e-09 -1.00131861e-09 -1.92794408e-09] [ 5.61552827e-10 -2.97527525e-09 -1.92794408e-09] [ 2.29588753e-09 1.97395664e-09 -1.92794408e-09] [-2.85744036e-09 1.00131861e-09 -1.92794408e-09] [ 4.86132584e-30 1.68480735e-29 -1.18234890e-08] [-4.86450220e-30 8.42311980e-30 -1.18234890e-08] [ 2.11757598e-33 -1.68474622e-29 1.18234890e-08] [-4.86556099e-30 1.68468509e-29 1.18234890e-08] [ 7.78150946e-29 9.78066450e-33 3.47646235e-09] [ 1.11077326e-43 3.01593208e-43 3.47646235e-09] [-9.73323956e-30 5.05411640e-29 -3.47646235e-09] [-2.91785429e-29 -1.68511299e-29 -3.47646235e-09] [-7.92353011e-10 2.32162629e-09 1.14468591e-43] [-1.61441084e-09 -1.84701098e-09 1.48270497e-29] [ 2.40676385e-09 -4.74615307e-10 2.22405746e-29] [ 7.92353011e-10 -2.32162629e-09 2.96540995e-29] [ 1.61441084e-09 1.84701098e-09 5.93081989e-29] [-2.40676385e-09 4.74615307e-10 2.96540995e-29] [ 2.08221599e-09 1.84709994e-09 4.14562283e-09] [-2.64074346e-09 8.79701978e-10 4.14562283e-09] [ 5.58527471e-10 -2.72680191e-09 4.14562283e-09] [-2.08221599e-09 -1.84709994e-09 4.14562283e-09] [ 2.64074346e-09 -8.79701978e-10 4.14562283e-09] [-5.58527471e-10 2.72680191e-09 4.14562283e-09] [-2.08221599e-09 -1.84709994e-09 -4.14562283e-09] [ 2.64074346e-09 -8.79701978e-10 -4.14562283e-09] [-5.58527471e-10 2.72680191e-09 -4.14562283e-09] [ 2.08221599e-09 1.84709994e-09 -4.14562283e-09] [-2.64074346e-09 8.79701978e-10 -4.14562283e-09] [ 5.58527471e-10 -2.72680191e-09 -4.14562283e-09] [-1.21297279e-09 1.62645360e-09 1.87732282e-09] [-8.02063739e-10 -1.86369205e-09 1.87732282e-09] [ 2.01503653e-09 2.37238450e-10 1.87732282e-09] [ 1.21297279e-09 -1.62645360e-09 1.87732282e-09] [ 8.02063739e-10 1.86369205e-09 1.87732282e-09] [-2.01503653e-09 -2.37238450e-10 1.87732282e-09] [ 1.21297279e-09 -1.62645360e-09 -1.87732282e-09] [ 8.02063739e-10 1.86369205e-09 -1.87732282e-09] [-2.01503653e-09 -2.37238450e-10 -1.87732282e-09] [-1.21297279e-09 1.62645360e-09 -1.87732282e-09] [-8.02063739e-10 -1.86369205e-09 -1.87732282e-09] [ 2.01503653e-09 2.37238450e-10 -1.87732282e-09]] stress = [ 3.96220542e-12 3.96220542e-12 -7.24987749e-11 2.79498525e-32 -3.51304758e-36 -5.74061135e-27] energy per atom = -26.961650024697416 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0