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 16:29:18 -879.969198 129.4128 BFGS: 1 16:29:18 -1020.715269 75.7892 BFGS: 2 16:29:18 -1072.520464 66.0605 BFGS: 3 16:29:18 -1114.070416 58.2278 BFGS: 4 16:29:18 -1150.614448 47.5814 BFGS: 5 16:29:18 -1181.341344 32.5786 BFGS: 6 16:29:18 -1201.917362 28.7763 BFGS: 7 16:29:18 -1218.088589 21.2062 BFGS: 8 16:29:18 -1230.155166 16.6756 BFGS: 9 16:29:18 -1237.992029 13.6235 BFGS: 10 16:29:19 -1243.271836 11.7585 BFGS: 11 16:29:19 -1247.208891 10.2245 BFGS: 12 16:29:19 -1250.348061 9.1987 BFGS: 13 16:29:19 -1253.074509 8.3054 BFGS: 14 16:29:19 -1255.496952 7.6149 BFGS: 15 16:29:19 -1257.753028 7.0348 BFGS: 16 16:29:19 -1259.902154 6.5361 BFGS: 17 16:29:19 -1262.002724 6.2850 BFGS: 18 16:29:19 -1264.093098 6.5379 BFGS: 19 16:29:19 -1266.195831 6.7936 BFGS: 20 16:29:19 -1268.327326 7.0581 BFGS: 21 16:29:20 -1270.510293 7.3309 BFGS: 22 16:29:20 -1272.763287 7.6158 BFGS: 23 16:29:20 -1275.108283 7.9197 BFGS: 24 16:29:20 -1277.558575 8.2367 BFGS: 25 16:29:20 -1280.132844 8.5694 BFGS: 26 16:29:20 -1282.837918 8.9156 BFGS: 27 16:29:20 -1285.683961 9.2754 BFGS: 28 16:29:20 -1288.670422 9.6494 BFGS: 29 16:29:20 -1291.794170 10.0269 BFGS: 30 16:29:20 -1295.048975 10.4082 BFGS: 31 16:29:21 -1298.425537 10.7946 BFGS: 32 16:29:21 -1301.908933 11.1756 BFGS: 33 16:29:21 -1305.486500 11.5550 BFGS: 34 16:29:21 -1309.143229 11.9253 BFGS: 35 16:29:21 -1312.865900 12.2854 BFGS: 36 16:29:21 -1316.644354 12.6336 BFGS: 37 16:29:21 -1320.475888 12.9706 BFGS: 38 16:29:22 -1324.355136 13.2938 BFGS: 39 16:29:22 -1328.286867 13.6032 BFGS: 40 16:29:22 -1332.276936 13.9000 BFGS: 41 16:29:22 -1336.337164 14.1896 BFGS: 42 16:29:22 -1340.479883 14.4718 BFGS: 43 16:29:22 -1344.720189 14.7514 BFGS: 44 16:29:23 -1349.073056 15.0248 BFGS: 45 16:29:23 -1353.555019 15.2974 BFGS: 46 16:29:23 -1358.180545 15.5693 BFGS: 47 16:29:24 -1362.955685 15.8444 BFGS: 48 16:29:24 -1367.886910 16.1168 BFGS: 49 16:29:24 -1372.982960 16.3956 BFGS: 50 16:29:24 -1378.239742 16.6723 BFGS: 51 16:29:24 -1383.661811 16.9511 BFGS: 52 16:29:24 -1389.242593 17.2325 BFGS: 53 16:29:24 -1394.963649 17.5175 BFGS: 54 16:29:25 -1400.789608 17.8068 BFGS: 55 16:29:25 -1406.658785 18.0951 BFGS: 56 16:29:25 -1412.483713 18.3841 BFGS: 57 16:29:25 -1418.137891 18.6724 BFGS: 58 16:29:25 -1423.448034 18.9569 BFGS: 59 16:29:25 -1428.002756 19.2274 BFGS: 60 16:29:25 -1432.155273 19.4754 BFGS: 61 16:29:25 -1435.952802 19.7055 BFGS: 62 16:29:25 -1439.649190 19.9130 BFGS: 63 16:29:25 -1443.074415 20.1064 BFGS: 64 16:29:25 -1446.649012 20.2878 BFGS: 65 16:29:25 -1450.636410 20.4698 BFGS: 66 16:29:25 -1453.840259 20.6311 BFGS: 67 16:29:25 -1457.816076 20.8162 BFGS: 68 16:29:26 -1460.896070 20.9511 BFGS: 69 16:29:26 -1463.936334 21.0781 BFGS: 70 16:29:26 -1467.110244 21.2006 BFGS: 71 16:29:26 -1470.943008 21.3367 BFGS: 72 16:29:26 -1475.886957 21.5379 BFGS: 73 16:29:26 -1480.143874 21.6753 BFGS: 74 16:29:26 -1484.030532 21.7801 BFGS: 75 16:29:26 -1487.678871 21.8596 BFGS: 76 16:29:26 -1491.131776 21.9173 BFGS: 77 16:29:26 -1494.417728 21.9599 BFGS: 78 16:29:26 -1497.549882 21.9827 BFGS: 79 16:29:27 -1500.543504 21.9958 BFGS: 80 16:29:27 -1503.407353 21.9933 BFGS: 81 16:29:27 -1506.157031 21.9817 BFGS: 82 16:29:27 -1508.802611 21.9595 BFGS: 83 16:29:27 -1511.358160 21.9337 BFGS: 84 16:29:27 -1513.829435 21.9053 BFGS: 85 16:29:27 -1516.226014 21.8706 BFGS: 86 16:29:27 -1518.556132 21.8346 BFGS: 87 16:29:28 -1520.826118 21.7979 BFGS: 88 16:29:28 -1523.041864 21.7548 BFGS: 89 16:29:28 -1525.210489 21.7109 BFGS: 90 16:29:28 -1527.335027 21.6640 BFGS: 91 16:29:28 -1529.420260 21.6157 BFGS: 92 16:29:29 -1531.469909 21.5691 BFGS: 93 16:29:29 -1533.487598 21.5184 BFGS: 94 16:29:29 -1535.474340 21.4704 BFGS: 95 16:29:29 -1537.433592 21.4172 BFGS: 96 16:29:30 -1539.369085 21.3630 BFGS: 97 16:29:30 -1541.281888 21.3080 BFGS: 98 16:29:31 -1543.173595 21.2526 BFGS: 99 16:29:31 -1545.047831 21.1959 BFGS: 100 16:29:31 -1546.904468 21.1436 BFGS: 101 16:29:31 -1548.744063 21.0856 BFGS: 102 16:29:32 -1550.568700 21.0285 BFGS: 103 16:29:32 -1552.380938 20.9696 BFGS: 104 16:29:32 -1554.181525 20.9132 BFGS: 105 16:29:32 -1555.971743 20.8563 BFGS: 106 16:29:32 -1557.752700 20.7948 BFGS: 107 16:29:32 -1559.526228 20.7326 BFGS: 108 16:29:33 -1561.292423 20.6762 BFGS: 109 16:29:33 -1563.051201 20.6135 BFGS: 110 16:29:33 -1564.808476 20.5543 BFGS: 111 16:29:33 -1566.559219 20.4910 BFGS: 112 16:29:33 -1568.309698 20.4285 BFGS: 113 16:29:34 -1570.056264 20.3688 BFGS: 114 16:29:34 -1571.805154 20.3050 BFGS: 115 16:29:34 -1573.550586 20.2415 BFGS: 116 16:29:34 -1575.302731 20.1776 BFGS: 117 16:29:34 -1577.053407 20.1169 BFGS: 118 16:29:35 -1578.813111 20.0531 BFGS: 119 16:29:35 -1580.572338 19.9890 BFGS: 120 16:29:35 -1582.342197 19.9259 BFGS: 121 16:29:35 -1584.114946 19.8619 BFGS: 122 16:29:35 -1585.894242 19.7974 BFGS: 123 16:29:35 -1587.568028 19.7055 BFGS: 124 16:29:35 -1589.462136 19.6678 BFGS: 125 16:29:36 -1591.410751 19.6291 BFGS: 126 16:29:36 -1593.434466 19.5870 BFGS: 127 16:29:36 -1595.481940 19.5447 BFGS: 128 16:29:36 -1597.557625 19.4945 BFGS: 129 16:29:36 -1599.605563 19.4395 BFGS: 130 16:29:36 -1601.686441 19.3763 BFGS: 131 16:29:36 -1603.495793 19.2835 BFGS: 132 16:29:36 -1605.230833 19.1785 BFGS: 133 16:29:37 -1606.691266 19.0618 BFGS: 134 16:29:37 -1608.178788 18.9450 BFGS: 135 16:29:37 -1609.610506 18.8268 BFGS: 136 16:29:37 -1611.026730 18.7072 BFGS: 137 16:29:37 -1612.407032 18.5901 BFGS: 138 16:29:37 -1613.778576 18.4669 BFGS: 139 16:29:37 -1615.129647 18.3458 BFGS: 140 16:29:38 -1616.467368 18.2241 BFGS: 141 16:29:38 -1617.786130 18.1014 BFGS: 142 16:29:38 -1619.089619 17.9807 BFGS: 143 16:29:38 -1620.374276 17.8568 BFGS: 144 16:29:38 -1621.647619 17.7315 BFGS: 145 16:29:38 -1622.904242 17.6062 BFGS: 146 16:29:38 -1624.147788 17.4800 BFGS: 147 16:29:39 -1625.377765 17.3539 BFGS: 148 16:29:39 -1626.595453 17.2274 BFGS: 149 16:29:39 -1627.800087 17.1005 BFGS: 150 16:29:39 -1628.994520 16.9727 BFGS: 151 16:29:39 -1630.177841 16.8452 BFGS: 152 16:29:39 -1631.350291 16.7191 BFGS: 153 16:29:40 -1632.511528 16.5945 BFGS: 154 16:29:40 -1633.660159 16.4677 BFGS: 155 16:29:40 -1634.802088 16.3412 BFGS: 156 16:29:40 -1635.936041 16.2116 BFGS: 157 16:29:40 -1637.065176 16.0821 BFGS: 158 16:29:40 -1638.184587 15.9518 BFGS: 159 16:29:40 -1639.299006 15.8258 BFGS: 160 16:29:41 -1640.402026 15.6962 BFGS: 161 16:29:41 -1641.497570 15.5654 BFGS: 162 16:29:41 -1642.592704 15.4342 BFGS: 163 16:29:41 -1643.683634 15.3067 BFGS: 164 16:29:41 -1644.767156 15.1752 BFGS: 165 16:29:41 -1645.847709 15.0436 BFGS: 166 16:29:42 -1646.922942 14.9126 BFGS: 167 16:29:42 -1647.989707 14.7807 BFGS: 168 16:29:42 -1649.056411 14.6484 BFGS: 169 16:29:42 -1650.122862 14.5238 BFGS: 170 16:29:42 -1651.172124 14.3914 BFGS: 171 16:29:42 -1652.221483 14.2584 BFGS: 172 16:29:42 -1653.275072 14.1318 BFGS: 173 16:29:43 -1654.326557 14.0008 BFGS: 174 16:29:43 -1655.378795 13.8676 BFGS: 175 16:29:43 -1656.421746 13.7346 BFGS: 176 16:29:43 -1657.468598 13.6003 BFGS: 177 16:29:44 -1658.521139 13.4670 BFGS: 178 16:29:44 -1659.581510 13.3323 BFGS: 179 16:29:44 -1660.651207 13.2028 BFGS: 180 16:29:44 -1661.729471 13.0675 BFGS: 181 16:29:44 -1662.819621 12.9350 BFGS: 182 16:29:45 -1663.925521 12.7984 BFGS: 183 16:29:45 -1665.054164 12.6663 BFGS: 184 16:29:45 -1666.214903 12.5284 BFGS: 185 16:29:45 -1667.429967 12.4008 BFGS: 186 16:29:45 -1668.747739 12.2624 BFGS: 187 16:29:45 -1670.318692 12.1220 BFGS: 188 16:29:46 -1672.674977 11.9516 BFGS: 189 16:29:46 -1673.872540 11.8095 BFGS: 190 16:29:46 -1675.229859 11.6603 BFGS: 191 16:29:46 -1676.595124 11.5044 BFGS: 192 16:29:46 -1677.975678 11.3476 BFGS: 193 16:29:46 -1679.374549 11.1865 BFGS: 194 16:29:46 -1680.792390 11.0256 BFGS: 195 16:29:46 -1682.227273 10.8590 BFGS: 196 16:29:46 -1683.682548 10.6898 BFGS: 197 16:29:47 -1685.154061 10.5168 BFGS: 198 16:29:47 -1686.642902 10.3425 BFGS: 199 16:29:48 -1688.148473 10.1648 BFGS: 200 16:29:48 -1689.666184 9.9832 BFGS: 201 16:29:48 -1691.191501 9.7992 BFGS: 202 16:29:49 -1692.726751 9.6099 BFGS: 203 16:29:49 -1694.260174 9.4230 BFGS: 204 16:29:49 -1695.786730 9.2298 BFGS: 205 16:29:49 -1697.310590 9.0336 BFGS: 206 16:29:49 -1698.807418 8.8394 BFGS: 207 16:29:49 -1700.281717 8.6474 BFGS: 208 16:29:49 -1701.724178 8.4530 BFGS: 209 16:29:49 -1703.134269 8.2599 BFGS: 210 16:29:50 -1704.501572 8.0667 BFGS: 211 16:29:50 -1705.823754 7.8854 BFGS: 212 16:29:50 -1707.095242 7.7028 BFGS: 213 16:29:51 -1708.322758 7.5217 BFGS: 214 16:29:51 -1709.505760 7.3555 BFGS: 215 16:29:51 -1710.635805 7.1869 BFGS: 216 16:29:51 -1711.745360 7.0145 BFGS: 217 16:29:51 -1712.799890 6.8525 BFGS: 218 16:29:51 -1713.849765 6.6861 BFGS: 219 16:29:52 -1714.836361 6.5273 BFGS: 220 16:29:52 -1715.847672 6.3720 BFGS: 221 16:29:52 -1716.773244 6.2181 BFGS: 222 16:29:53 -1717.754617 6.0652 BFGS: 223 16:29:53 -1718.642097 5.9196 BFGS: 224 16:29:53 -1719.570423 5.7737 BFGS: 225 16:29:54 -1720.445977 5.8844 BFGS: 226 16:29:54 -1721.329955 6.0536 BFGS: 227 16:29:54 -1722.192287 6.2218 BFGS: 228 16:29:55 -1723.047834 6.3898 BFGS: 229 16:29:55 -1723.896574 6.5596 BFGS: 230 16:29:56 -1724.730355 6.7271 BFGS: 231 16:29:56 -1725.572924 6.8970 BFGS: 232 16:29:56 -1726.385722 7.0638 BFGS: 233 16:29:56 -1727.223148 7.2436 BFGS: 234 16:29:57 -1728.031187 7.4124 BFGS: 235 16:29:57 -1728.852816 7.5858 BFGS: 236 16:29:57 -1729.661575 7.7578 BFGS: 237 16:29:58 -1730.473807 7.9316 BFGS: 238 16:29:58 -1731.283183 8.1055 BFGS: 239 16:29:58 -1732.092988 8.2789 BFGS: 240 16:29:58 -1732.901632 8.4525 BFGS: 241 16:29:59 -1733.711890 8.6266 BFGS: 242 16:29:59 -1734.522058 8.8013 BFGS: 243 16:29:59 -1735.334705 8.9813 BFGS: 244 16:29:59 -1736.151285 9.1588 BFGS: 245 16:29:59 -1736.966272 9.3371 BFGS: 246 16:30:00 -1737.784661 9.5155 BFGS: 247 16:30:00 -1738.603323 9.6990 BFGS: 248 16:30:00 -1739.426466 9.8833 BFGS: 249 16:30:00 -1740.247974 10.0709 BFGS: 250 16:30:01 -1741.078478 10.2579 BFGS: 251 16:30:01 -1741.904263 10.4499 BFGS: 252 16:30:01 -1742.743556 10.6443 BFGS: 253 16:30:02 -1743.566897 10.8382 BFGS: 254 16:30:02 -1744.431024 11.0398 BFGS: 255 16:30:03 -1745.311125 11.2409 BFGS: 256 16:30:03 -1746.066729 11.4248 BFGS: 257 16:30:03 -1746.922339 11.6184 BFGS: 258 16:30:04 -1747.778172 11.8162 BFGS: 259 16:30:04 -1748.641038 12.0078 BFGS: 260 16:30:05 -1749.496400 12.1945 BFGS: 261 16:30:05 -1750.354521 12.3812 BFGS: 262 16:30:05 -1751.206643 12.5652 BFGS: 263 16:30:06 -1752.059432 12.7474 BFGS: 264 16:30:06 -1752.907000 12.9261 BFGS: 265 16:30:06 -1753.751634 13.1013 BFGS: 266 16:30:06 -1754.592519 13.2721 BFGS: 267 16:30:07 -1755.429440 13.4388 BFGS: 268 16:30:07 -1756.259752 13.5987 BFGS: 269 16:30:07 -1757.085492 13.7523 BFGS: 270 16:30:08 -1757.903238 13.9000 BFGS: 271 16:30:08 -1758.715172 14.0382 BFGS: 272 16:30:08 -1759.518665 14.1669 BFGS: 273 16:30:08 -1760.314765 14.2887 BFGS: 274 16:30:08 -1761.101373 14.3973 BFGS: 275 16:30:09 -1761.879068 14.4954 BFGS: 276 16:30:09 -1762.644279 14.5807 BFGS: 277 16:30:09 -1763.398468 14.6542 BFGS: 278 16:30:10 -1764.140281 14.7145 BFGS: 279 16:30:10 -1764.871405 14.7631 BFGS: 280 16:30:10 -1765.588511 14.8031 BFGS: 281 16:30:10 -1766.293196 14.8317 BFGS: 282 16:30:10 -1766.983000 14.8471 BFGS: 283 16:30:11 -1767.662505 14.8455 BFGS: 284 16:30:11 -1768.325098 14.8343 BFGS: 285 16:30:11 -1768.976984 14.8143 BFGS: 286 16:30:11 -1769.612050 14.7816 BFGS: 287 16:30:11 -1770.238982 14.7369 BFGS: 288 16:30:11 -1770.843697 14.6858 BFGS: 289 16:30:11 -1771.447015 14.6227 BFGS: 290 16:30:12 -1772.024115 14.5590 BFGS: 291 16:30:12 -1772.603864 14.4812 BFGS: 292 16:30:12 -1773.154331 14.4001 BFGS: 293 16:30:12 -1773.707918 14.3120 BFGS: 294 16:30:12 -1774.233697 14.2190 BFGS: 295 16:30:12 -1774.764292 14.1205 BFGS: 296 16:30:12 -1775.266421 14.0180 BFGS: 297 16:30:13 -1775.773925 13.9116 BFGS: 298 16:30:13 -1776.254625 13.8010 BFGS: 299 16:30:13 -1776.738979 13.6884 BFGS: 300 16:30:13 -1777.200702 13.5725 BFGS: 301 16:30:13 -1777.662083 13.4550 BFGS: 302 16:30:14 -1778.106547 13.3348 BFGS: 303 16:30:14 -1778.547333 13.2138 BFGS: 304 16:30:14 -1778.975115 13.0911 BFGS: 305 16:30:15 -1779.396946 12.9679 BFGS: 306 16:30:15 -1779.808761 12.8444 BFGS: 307 16:30:15 -1780.215311 12.7186 BFGS: 308 16:30:15 -1780.612191 12.5991 BFGS: 309 16:30:16 -1781.004979 12.4709 BFGS: 310 16:30:16 -1781.389557 12.3455 BFGS: 311 16:30:16 -1781.769564 12.2167 BFGS: 312 16:30:16 -1782.142812 12.0953 BFGS: 313 16:30:17 -1782.511589 11.9673 BFGS: 314 16:30:17 -1782.875506 11.8416 BFGS: 315 16:30:17 -1783.235337 11.7158 BFGS: 316 16:30:17 -1783.590369 11.5900 BFGS: 317 16:30:18 -1783.942083 11.4637 BFGS: 318 16:30:18 -1784.290034 11.3407 BFGS: 319 16:30:18 -1784.635747 11.5078 BFGS: 320 16:30:19 -1784.978164 11.7073 BFGS: 321 16:30:19 -1785.318495 11.9009 BFGS: 322 16:30:19 -1785.657179 12.0978 BFGS: 323 16:30:19 -1785.993961 12.2850 BFGS: 324 16:30:20 -1786.328514 12.4790 BFGS: 325 16:30:20 -1786.663305 12.6622 BFGS: 326 16:30:20 -1786.996150 12.8516 BFGS: 327 16:30:20 -1787.329580 13.0285 BFGS: 328 16:30:21 -1787.661166 13.2134 BFGS: 329 16:30:21 -1787.993890 13.3838 BFGS: 330 16:30:21 -1788.324810 13.5630 BFGS: 331 16:30:21 -1788.657462 13.7261 BFGS: 332 16:30:21 -1788.987849 13.8979 BFGS: 333 16:30:22 -1789.320482 14.0527 BFGS: 334 16:30:22 -1789.650844 14.2164 BFGS: 335 16:30:22 -1789.984028 14.3633 BFGS: 336 16:30:22 -1790.314803 14.5182 BFGS: 337 16:30:22 -1790.647473 14.6583 BFGS: 338 16:30:23 -1790.979015 14.7999 BFGS: 339 16:30:23 -1791.312368 14.9326 BFGS: 340 16:30:23 -1791.644153 15.0602 BFGS: 341 16:30:24 -1791.978055 15.1845 BFGS: 342 16:30:24 -1792.310450 15.2991 BFGS: 343 16:30:24 -1792.644429 15.4134 BFGS: 344 16:30:24 -1792.977357 15.5144 BFGS: 345 16:30:24 -1793.311167 15.6169 BFGS: 346 16:30:25 -1793.644756 15.7029 BFGS: 347 16:30:25 -1793.977832 15.7932 BFGS: 348 16:30:25 -1794.311341 15.8646 BFGS: 349 16:30:25 -1794.644103 15.9388 BFGS: 350 16:30:25 -1794.977333 15.9925 BFGS: 351 16:30:25 -1795.309033 16.0516 BFGS: 352 16:30:26 -1795.641312 16.0906 BFGS: 353 16:30:26 -1795.971217 16.1313 BFGS: 354 16:30:26 -1796.302339 16.1554 BFGS: 355 16:30:26 -1796.630202 16.1763 BFGS: 356 16:30:26 -1796.959346 16.1777 BFGS: 357 16:30:26 -1797.286374 16.1801 BFGS: 358 16:30:26 -1797.613400 16.1571 BFGS: 359 16:30:27 -1797.938880 16.1386 BFGS: 360 16:30:27 -1798.263386 16.0939 BFGS: 361 16:30:27 -1798.586444 16.0509 BFGS: 362 16:30:27 -1798.909171 15.9801 BFGS: 363 16:30:27 -1799.229785 15.9126 BFGS: 364 16:30:27 -1799.550413 15.8134 BFGS: 365 16:30:28 -1799.868160 15.7193 BFGS: 366 16:30:28 -1800.186601 15.5881 BFGS: 367 16:30:28 -1800.502196 15.4642 BFGS: 368 16:30:28 -1800.816740 15.3017 BFGS: 369 16:30:28 -1801.130529 15.1407 BFGS: 370 16:30:28 -1801.443224 14.9415 BFGS: 371 16:30:28 -1801.754805 14.7459 BFGS: 372 16:30:29 -1802.064701 14.5066 BFGS: 373 16:30:29 -1802.373227 14.2701 BFGS: 374 16:30:29 -1802.681698 13.9879 BFGS: 375 16:30:29 -1802.989449 13.8955 BFGS: 376 16:30:29 -1803.296659 13.8854 BFGS: 377 16:30:30 -1803.604940 13.8690 BFGS: 378 16:30:30 -1803.912207 13.8517 BFGS: 379 16:30:30 -1804.221877 13.8238 BFGS: 380 16:30:30 -1804.529087 13.7928 BFGS: 381 16:30:30 -1804.838910 13.7479 BFGS: 382 16:30:31 -1805.148336 13.7056 BFGS: 383 16:30:31 -1805.460723 13.6444 BFGS: 384 16:30:31 -1805.778224 13.5829 BFGS: 385 16:30:31 -1806.094575 13.5049 BFGS: 386 16:30:31 -1806.424598 13.4189 BFGS: 387 16:30:31 -1806.751109 13.3127 BFGS: 388 16:30:31 -1807.105458 13.1885 BFGS: 389 16:30:31 -1807.451151 13.0453 BFGS: 390 16:30:32 -1807.851141 12.8523 BFGS: 391 16:30:32 -1808.249404 12.6249 BFGS: 392 16:30:32 -1808.689154 13.0419 BFGS: 393 16:30:33 -1809.146431 14.2841 BFGS: 394 16:30:33 -1809.764346 16.0385 BFGS: 395 16:30:34 -1810.113307 16.7847 BFGS: 396 16:30:34 -1810.371928 17.0489 BFGS: 397 16:30:34 -1810.611993 17.1699 BFGS: 398 16:30:35 -1810.837100 17.1969 BFGS: 399 16:30:35 -1811.050224 17.1744 BFGS: 400 16:30:36 -1811.252604 17.1114 BFGS: 401 16:30:36 -1811.444434 17.0228 BFGS: 402 16:30:36 -1811.626662 16.9125 BFGS: 403 16:30:37 -1811.799386 16.7841 BFGS: 404 16:30:37 -1811.963484 16.6406 BFGS: 405 16:30:37 -1812.118891 16.4822 BFGS: 406 16:30:37 -1812.265796 16.3101 BFGS: 407 16:30:37 -1812.404961 16.1176 BFGS: 408 16:30:37 -1812.536879 15.9141 BFGS: 409 16:30:37 -1812.661688 15.6958 BFGS: 410 16:30:37 -1812.779049 15.4590 BFGS: 411 16:30:38 -1812.890298 15.2008 BFGS: 412 16:30:38 -1812.995988 14.9184 BFGS: 413 16:30:38 -1813.095959 14.6143 BFGS: 414 16:30:38 -1813.192563 14.2726 BFGS: 415 16:30:38 -1813.288349 13.8773 BFGS: 416 16:30:38 -1813.388108 13.3907 BFGS: 417 16:30:38 -1813.499012 12.7176 BFGS: 418 16:30:39 -1813.583707 12.3662 BFGS: 419 16:30:39 -1813.684986 12.1317 BFGS: 420 16:30:39 -1813.738515 12.1217 BFGS: 421 16:30:39 -1813.774134 12.2151 BFGS: 422 16:30:39 -1813.797507 12.3150 BFGS: 423 16:30:39 -1813.821918 12.4091 BFGS: 424 16:30:39 -1813.861118 12.4196 BFGS: 425 16:30:40 -1813.918940 12.2617 BFGS: 426 16:30:40 -1813.951947 12.0671 BFGS: 427 16:30:40 -1813.976644 11.8643 BFGS: 428 16:30:41 -1813.993630 11.6638 BFGS: 429 16:30:41 -1814.004245 11.4722 BFGS: 430 16:30:41 -1814.009542 11.3982 BFGS: 431 16:30:42 -1814.017551 11.3251 BFGS: 432 16:30:42 -1814.022558 11.3352 BFGS: 433 16:30:42 -1814.027042 11.3999 BFGS: 434 16:30:42 -1814.029703 11.4541 BFGS: 435 16:30:42 -1814.032392 11.5053 BFGS: 436 16:30:43 -1814.034430 11.5194 BFGS: 437 16:30:43 -1814.035600 11.5120 BFGS: 438 16:30:43 -1814.036168 11.5098 BFGS: 439 16:30:43 -1814.036526 11.5224 BFGS: 440 16:30:44 -1814.036746 11.5487 BFGS: 441 16:30:44 -1814.036928 11.5923 BFGS: 442 16:30:44 -1814.037020 11.6248 BFGS: 443 16:30:44 -1814.037072 11.6485 BFGS: 444 16:30:44 -1814.037095 11.6585 BFGS: 445 16:30:44 -1814.037105 11.6650 BFGS: 446 16:30:45 -1814.037108 11.6656 BFGS: 447 16:30:45 -1814.037113 11.6653 BFGS: 448 16:30:45 -1814.037116 11.6642 BFGS: 449 16:30:45 -1814.037126 11.6606 BFGS: 450 16:30:46 -1814.037144 11.6560 BFGS: 451 16:30:46 -1814.037192 11.6475 BFGS: 452 16:30:46 -1814.037311 11.6344 BFGS: 453 16:30:46 -1814.037624 11.6127 BFGS: 454 16:30:46 -1814.038432 11.5777 BFGS: 455 16:30:47 -1814.040547 11.5204 BFGS: 456 16:30:47 -1814.046068 11.4267 BFGS: 457 16:30:47 -1814.060510 11.2721 BFGS: 458 16:30:47 -1814.098257 11.0139 BFGS: 459 16:30:47 -1814.196731 10.5768 BFGS: 460 16:30:48 -1814.452165 10.1491 BFGS: 461 16:30:48 -1815.101329 9.9575 BFGS: 462 16:30:48 -1815.969688 9.6265 BFGS: 463 16:30:48 -1816.778010 9.3145 BFGS: 464 16:30:48 -1817.569959 9.0077 BFGS: 465 16:30:49 -1818.353635 8.7125 BFGS: 466 16:30:49 -1819.129676 8.4191 BFGS: 467 16:30:49 -1819.901151 8.1257 BFGS: 468 16:30:49 -1820.651128 7.8431 BFGS: 469 16:30:49 -1821.387014 7.5635 BFGS: 470 16:30:49 -1822.107395 7.2838 BFGS: 471 16:30:50 -1822.807406 7.0092 BFGS: 472 16:30:50 -1823.483677 6.7356 BFGS: 473 16:30:50 -1824.137463 6.4653 BFGS: 474 16:30:50 -1824.765424 6.2008 BFGS: 475 16:30:50 -1825.368160 5.9413 BFGS: 476 16:30:50 -1825.949092 5.6849 BFGS: 477 16:30:50 -1826.504868 5.4339 BFGS: 478 16:30:51 -1827.034634 5.1852 BFGS: 479 16:30:51 -1827.541891 4.9399 BFGS: 480 16:30:51 -1828.025209 4.6948 BFGS: 481 16:30:51 -1828.481953 4.4578 BFGS: 482 16:30:51 -1828.918161 4.2229 BFGS: 483 16:30:51 -1829.330373 3.9898 BFGS: 484 16:30:52 -1829.718481 3.7675 BFGS: 485 16:30:52 -1830.081895 3.5531 BFGS: 486 16:30:52 -1830.424181 3.3382 BFGS: 487 16:30:52 -1830.748333 3.1215 BFGS: 488 16:30:52 -1831.051384 2.9090 BFGS: 489 16:30:52 -1831.333683 2.7021 BFGS: 490 16:30:52 -1831.595499 2.5005 BFGS: 491 16:30:52 -1831.836754 2.3047 BFGS: 492 16:30:53 -1832.056566 2.1137 BFGS: 493 16:30:53 -1832.259146 1.9227 BFGS: 494 16:30:53 -1832.442997 1.7369 BFGS: 495 16:30:53 -1832.608733 1.5547 BFGS: 496 16:30:53 -1832.756497 1.3811 BFGS: 497 16:30:53 -1832.887337 1.2109 BFGS: 498 16:30:53 -1833.000491 1.0484 BFGS: 499 16:30:54 -1833.097645 0.8871 BFGS: 500 16:30:54 -1833.176979 0.7450 BFGS: 501 16:30:54 -1833.243376 0.6028 BFGS: 502 16:30:54 -1833.295680 0.4700 BFGS: 503 16:30:54 -1833.335558 0.3443 BFGS: 504 16:30:54 -1833.363900 0.2278 BFGS: 505 16:30:54 -1833.382078 0.1502 BFGS: 506 16:30:55 -1833.390693 0.0747 BFGS: 507 16:30:55 -1833.391919 0.0342 BFGS: 508 16:30:55 -1833.392049 0.0234 BFGS: 509 16:30:55 -1833.392193 0.0040 BFGS: 510 16:30:56 -1833.392200 0.0017 BFGS: 511 16:30:56 -1833.392201 0.0018 BFGS: 512 16:30:56 -1833.392202 0.0011 BFGS: 513 16:30:56 -1833.392202 0.0008 BFGS: 514 16:30:56 -1833.392202 0.0005 BFGS: 515 16:30:56 -1833.392202 0.0002 BFGS: 516 16:30:56 -1833.392202 0.0001 BFGS: 517 16:30:56 -1833.392202 0.0000 BFGS: 518 16:30:57 -1833.392202 0.0000 BFGS: 519 16:30:57 -1833.392202 0.0000 BFGS: 520 16:30:57 -1833.392202 0.0000 BFGS: 521 16:30:57 -1833.392202 0.0000 BFGS: 522 16:30:57 -1833.392202 0.0000 BFGS: 523 16:30:58 -1833.392202 0.0000 BFGS: 524 16:30:58 -1833.392202 0.0000 BFGS: 525 16:30:58 -1833.392202 0.0000 BFGS: 526 16:30:58 -1833.392202 0.0000 BFGS: 527 16:30:59 -1833.392202 0.0000 BFGS: 528 16:30:59 -1833.392202 0.0000 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