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 13:43:13 -879.969198 129.4128 BFGS: 1 13:43:14 -1020.715269 75.7892 BFGS: 2 13:43:14 -1072.520464 66.0605 BFGS: 3 13:43:15 -1114.070416 58.2278 BFGS: 4 13:43:15 -1150.614448 47.5814 BFGS: 5 13:43:16 -1181.341344 32.5786 BFGS: 6 13:43:16 -1201.917362 28.7763 BFGS: 7 13:43:17 -1218.088589 21.2062 BFGS: 8 13:43:18 -1230.155166 16.6756 BFGS: 9 13:43:19 -1237.992029 13.6235 BFGS: 10 13:43:19 -1243.271836 11.7585 BFGS: 11 13:43:20 -1247.208891 10.2245 BFGS: 12 13:43:21 -1250.348061 9.1987 BFGS: 13 13:43:22 -1253.074509 8.3054 BFGS: 14 13:43:23 -1255.496952 7.6149 BFGS: 15 13:43:24 -1257.753028 7.0348 BFGS: 16 13:43:26 -1259.902154 6.5361 BFGS: 17 13:43:26 -1262.002724 6.2850 BFGS: 18 13:43:27 -1264.093098 6.5379 BFGS: 19 13:43:28 -1266.195831 6.7936 BFGS: 20 13:43:28 -1268.327326 7.0581 BFGS: 21 13:43:29 -1270.510293 7.3309 BFGS: 22 13:43:30 -1272.763287 7.6158 BFGS: 23 13:43:31 -1275.108283 7.9197 BFGS: 24 13:43:31 -1277.558575 8.2367 BFGS: 25 13:43:32 -1280.132844 8.5694 BFGS: 26 13:43:32 -1282.837918 8.9156 BFGS: 27 13:43:33 -1285.683961 9.2754 BFGS: 28 13:43:34 -1288.670422 9.6494 BFGS: 29 13:43:34 -1291.794170 10.0269 BFGS: 30 13:43:35 -1295.048975 10.4082 BFGS: 31 13:43:35 -1298.425537 10.7946 BFGS: 32 13:43:36 -1301.908933 11.1756 BFGS: 33 13:43:36 -1305.486500 11.5550 BFGS: 34 13:43:36 -1309.143229 11.9253 BFGS: 35 13:43:37 -1312.865900 12.2854 BFGS: 36 13:43:38 -1316.644354 12.6336 BFGS: 37 13:43:38 -1320.475888 12.9706 BFGS: 38 13:43:39 -1324.355136 13.2938 BFGS: 39 13:43:40 -1328.286867 13.6032 BFGS: 40 13:43:41 -1332.276936 13.9000 BFGS: 41 13:43:41 -1336.337164 14.1896 BFGS: 42 13:43:42 -1340.479883 14.4718 BFGS: 43 13:43:43 -1344.720189 14.7514 BFGS: 44 13:43:43 -1349.073056 15.0248 BFGS: 45 13:43:44 -1353.555019 15.2974 BFGS: 46 13:43:45 -1358.180545 15.5693 BFGS: 47 13:43:45 -1362.955685 15.8444 BFGS: 48 13:43:46 -1367.886910 16.1168 BFGS: 49 13:43:47 -1372.982960 16.3956 BFGS: 50 13:43:47 -1378.239742 16.6723 BFGS: 51 13:43:48 -1383.661811 16.9511 BFGS: 52 13:43:49 -1389.242593 17.2325 BFGS: 53 13:43:50 -1394.963649 17.5175 BFGS: 54 13:43:50 -1400.789608 17.8068 BFGS: 55 13:43:50 -1406.658785 18.0951 BFGS: 56 13:43:51 -1412.483713 18.3841 BFGS: 57 13:43:52 -1418.137891 18.6724 BFGS: 58 13:43:52 -1423.448034 18.9569 BFGS: 59 13:43:53 -1428.002756 19.2274 BFGS: 60 13:43:53 -1432.155273 19.4754 BFGS: 61 13:43:54 -1435.952802 19.7055 BFGS: 62 13:43:55 -1439.649190 19.9130 BFGS: 63 13:43:55 -1443.074415 20.1064 BFGS: 64 13:43:56 -1446.649012 20.2878 BFGS: 65 13:43:57 -1450.636410 20.4698 BFGS: 66 13:43:58 -1453.840259 20.6311 BFGS: 67 13:43:59 -1457.816076 20.8162 BFGS: 68 13:43:59 -1460.896070 20.9511 BFGS: 69 13:44:00 -1463.936334 21.0781 BFGS: 70 13:44:01 -1467.110244 21.2006 BFGS: 71 13:44:01 -1470.943010 21.3367 BFGS: 72 13:44:01 -1475.886948 21.5379 BFGS: 73 13:44:01 -1480.143860 21.6753 BFGS: 74 13:44:02 -1484.030511 21.7801 BFGS: 75 13:44:02 -1487.678843 21.8596 BFGS: 76 13:44:02 -1491.131741 21.9173 BFGS: 77 13:44:02 -1494.417687 21.9599 BFGS: 78 13:44:03 -1497.549836 21.9827 BFGS: 79 13:44:03 -1500.543452 21.9958 BFGS: 80 13:44:04 -1503.407297 21.9933 BFGS: 81 13:44:04 -1506.156971 21.9816 BFGS: 82 13:44:05 -1508.802546 21.9595 BFGS: 83 13:44:06 -1511.358093 21.9337 BFGS: 84 13:44:06 -1513.829365 21.9053 BFGS: 85 13:44:07 -1516.225942 21.8706 BFGS: 86 13:44:07 -1518.556057 21.8346 BFGS: 87 13:44:07 -1520.826041 21.7979 BFGS: 88 13:44:08 -1523.041786 21.7548 BFGS: 89 13:44:08 -1525.210410 21.7109 BFGS: 90 13:44:09 -1527.334946 21.6640 BFGS: 91 13:44:09 -1529.420178 21.6157 BFGS: 92 13:44:10 -1531.469825 21.5691 BFGS: 93 13:44:11 -1533.487514 21.5184 BFGS: 94 13:44:11 -1535.474254 21.4704 BFGS: 95 13:44:12 -1537.433505 21.4172 BFGS: 96 13:44:12 -1539.368997 21.3630 BFGS: 97 13:44:13 -1541.281799 21.3080 BFGS: 98 13:44:13 -1543.173505 21.2526 BFGS: 99 13:44:14 -1545.047740 21.1959 BFGS: 100 13:44:14 -1546.904376 21.1436 BFGS: 101 13:44:14 -1548.743971 21.0856 BFGS: 102 13:44:15 -1550.568607 21.0285 BFGS: 103 13:44:15 -1552.380843 20.9696 BFGS: 104 13:44:15 -1554.181429 20.9132 BFGS: 105 13:44:16 -1555.971647 20.8563 BFGS: 106 13:44:16 -1557.752603 20.7948 BFGS: 107 13:44:16 -1559.526130 20.7326 BFGS: 108 13:44:17 -1561.292323 20.6762 BFGS: 109 13:44:17 -1563.051101 20.6135 BFGS: 110 13:44:17 -1564.808375 20.5543 BFGS: 111 13:44:18 -1566.559117 20.4910 BFGS: 112 13:44:18 -1568.309595 20.4285 BFGS: 113 13:44:18 -1570.056159 20.3688 BFGS: 114 13:44:19 -1571.805048 20.3050 BFGS: 115 13:44:19 -1573.550479 20.2415 BFGS: 116 13:44:19 -1575.302622 20.1776 BFGS: 117 13:44:20 -1577.053296 20.1169 BFGS: 118 13:44:20 -1578.812999 20.0531 BFGS: 119 13:44:21 -1580.572225 19.9890 BFGS: 120 13:44:21 -1582.342081 19.9259 BFGS: 121 13:44:21 -1584.114830 19.8619 BFGS: 122 13:44:22 -1585.894124 19.7974 BFGS: 123 13:44:22 -1587.568717 19.7058 BFGS: 124 13:44:23 -1589.463245 19.6681 BFGS: 125 13:44:23 -1591.412132 19.6294 BFGS: 126 13:44:24 -1593.435934 19.5873 BFGS: 127 13:44:24 -1595.483390 19.5450 BFGS: 128 13:44:25 -1597.558772 19.4948 BFGS: 129 13:44:25 -1599.606837 19.4398 BFGS: 130 13:44:25 -1601.687505 19.3766 BFGS: 131 13:44:26 -1603.512876 19.2866 BFGS: 132 13:44:26 -1605.322255 19.1910 BFGS: 133 13:44:26 -1606.889391 19.0845 BFGS: 134 13:44:27 -1608.317209 18.9692 BFGS: 135 13:44:27 -1609.712681 18.8527 BFGS: 136 13:44:27 -1611.081732 18.7323 BFGS: 137 13:44:27 -1612.418084 18.6140 BFGS: 138 13:44:28 -1613.741550 18.4889 BFGS: 139 13:44:28 -1615.045598 18.3658 BFGS: 140 13:44:28 -1616.337941 18.2398 BFGS: 141 13:44:28 -1617.612610 18.1171 BFGS: 142 13:44:29 -1618.870041 17.9944 BFGS: 143 13:44:29 -1620.110675 17.8686 BFGS: 144 13:44:29 -1621.339499 17.7413 BFGS: 145 13:44:30 -1622.555306 17.6143 BFGS: 146 13:44:30 -1623.758394 17.4865 BFGS: 147 13:44:31 -1624.948614 17.3588 BFGS: 148 13:44:31 -1626.127169 17.2303 BFGS: 149 13:44:32 -1627.294134 17.1024 BFGS: 150 13:44:32 -1628.448825 16.9732 BFGS: 151 13:44:33 -1629.594295 16.8441 BFGS: 152 13:44:34 -1630.730715 16.7166 BFGS: 153 13:44:34 -1631.856205 16.5900 BFGS: 154 13:44:35 -1632.969430 16.4598 BFGS: 155 13:44:35 -1634.078147 16.3346 BFGS: 156 13:44:35 -1635.173402 16.2047 BFGS: 157 13:44:36 -1636.263349 16.0738 BFGS: 158 13:44:36 -1637.349784 15.9424 BFGS: 159 13:44:37 -1638.430745 15.8134 BFGS: 160 13:44:37 -1639.504180 15.6836 BFGS: 161 13:44:37 -1640.565789 15.5530 BFGS: 162 13:44:37 -1641.620740 15.4207 BFGS: 163 13:44:38 -1642.675465 15.2921 BFGS: 164 13:44:38 -1643.726160 15.1596 BFGS: 165 13:44:38 -1644.774391 15.0271 BFGS: 166 13:44:39 -1645.819811 14.8945 BFGS: 167 13:44:39 -1646.861796 14.7629 BFGS: 168 13:44:40 -1647.895351 14.6301 BFGS: 169 13:44:40 -1648.926760 14.4971 BFGS: 170 13:44:40 -1649.955148 14.3713 BFGS: 171 13:44:41 -1650.969525 14.2380 BFGS: 172 13:44:41 -1651.984085 14.1044 BFGS: 173 13:44:41 -1653.002450 13.9770 BFGS: 174 13:44:42 -1654.019317 13.8456 BFGS: 175 13:44:42 -1655.034923 13.7111 BFGS: 176 13:44:42 -1656.053931 13.5773 BFGS: 177 13:44:42 -1657.078735 13.4432 BFGS: 178 13:44:43 -1658.097736 13.3098 BFGS: 179 13:44:43 -1659.120753 13.1781 BFGS: 180 13:44:43 -1660.147342 13.0448 BFGS: 181 13:44:44 -1661.181135 12.9091 BFGS: 182 13:44:44 -1662.225713 12.7761 BFGS: 183 13:44:44 -1663.283962 12.6392 BFGS: 184 13:44:45 -1664.363076 12.5064 BFGS: 185 13:44:45 -1665.470055 12.3751 BFGS: 186 13:44:45 -1666.620557 12.2411 BFGS: 187 13:44:46 -1667.841824 12.1046 BFGS: 188 13:44:46 -1669.196115 11.9663 BFGS: 189 13:44:46 -1670.863675 11.8184 BFGS: 190 13:44:47 -1673.128461 11.6628 BFGS: 191 13:44:47 -1674.619172 11.5076 BFGS: 192 13:44:47 -1676.108837 11.3522 BFGS: 193 13:44:47 -1677.598917 11.1879 BFGS: 194 13:44:48 -1679.089427 11.0231 BFGS: 195 13:44:48 -1680.580079 10.8551 BFGS: 196 13:44:48 -1682.070919 10.6835 BFGS: 197 13:44:49 -1683.561055 10.5083 BFGS: 198 13:44:49 -1685.050277 10.3311 BFGS: 199 13:44:50 -1686.537812 10.1511 BFGS: 200 13:44:50 -1688.023249 9.9725 BFGS: 201 13:44:51 -1689.506241 9.7898 BFGS: 202 13:44:51 -1690.985073 9.6038 BFGS: 203 13:44:52 -1692.458676 9.4165 BFGS: 204 13:44:52 -1693.925355 9.2330 BFGS: 205 13:44:52 -1695.383201 9.0432 BFGS: 206 13:44:53 -1696.829716 8.8505 BFGS: 207 13:44:53 -1698.263804 8.6607 BFGS: 208 13:44:53 -1699.682686 8.4667 BFGS: 209 13:44:54 -1701.084755 8.2737 BFGS: 210 13:44:54 -1702.467947 8.0823 BFGS: 211 13:44:54 -1703.831689 7.8968 BFGS: 212 13:44:54 -1705.173218 7.7039 BFGS: 213 13:44:54 -1706.492539 7.5200 BFGS: 214 13:44:54 -1707.787277 7.3326 BFGS: 215 13:44:54 -1709.058644 7.1570 BFGS: 216 13:44:54 -1710.305983 6.9734 BFGS: 217 13:44:54 -1711.531246 6.7977 BFGS: 218 13:44:55 -1712.733617 6.6133 BFGS: 219 13:44:55 -1713.916488 6.4419 BFGS: 220 13:44:55 -1715.079253 6.2583 BFGS: 221 13:44:55 -1716.226385 6.0984 BFGS: 222 13:44:55 -1717.356862 5.9202 BFGS: 223 13:44:55 -1718.474157 5.7624 BFGS: 224 13:44:56 -1719.577810 5.7278 BFGS: 225 13:44:56 -1720.671690 5.9236 BFGS: 226 13:44:56 -1721.755751 6.1249 BFGS: 227 13:44:57 -1722.832714 6.3248 BFGS: 228 13:44:57 -1723.903421 6.5285 BFGS: 229 13:44:57 -1724.969401 6.7310 BFGS: 230 13:44:57 -1726.031462 6.9372 BFGS: 231 13:44:58 -1727.092027 7.1489 BFGS: 232 13:44:58 -1728.151774 7.3583 BFGS: 233 13:44:58 -1729.211293 7.5696 BFGS: 234 13:44:59 -1730.271322 7.7821 BFGS: 235 13:44:59 -1731.332782 7.9968 BFGS: 236 13:45:00 -1732.396520 8.2132 BFGS: 237 13:45:00 -1733.463307 8.4319 BFGS: 238 13:45:00 -1734.533787 8.6541 BFGS: 239 13:45:01 -1735.609535 8.8767 BFGS: 240 13:45:02 -1736.689285 9.1011 BFGS: 241 13:45:02 -1737.773881 9.3270 BFGS: 242 13:45:03 -1738.863816 9.5541 BFGS: 243 13:45:04 -1739.958447 9.7811 BFGS: 244 13:45:04 -1741.058787 10.0159 BFGS: 245 13:45:04 -1742.198138 10.2757 BFGS: 246 13:45:05 -1743.311054 10.5374 BFGS: 247 13:45:05 -1744.536659 10.8099 BFGS: 248 13:45:06 -1745.840859 11.1165 BFGS: 249 13:45:06 -1747.218867 11.3992 BFGS: 250 13:45:06 -1748.692570 11.7035 BFGS: 251 13:45:07 -1750.191662 12.0242 BFGS: 252 13:45:07 -1751.747940 12.2588 BFGS: 253 13:45:07 -1753.400682 12.4923 BFGS: 254 13:45:08 -1755.129445 12.6743 BFGS: 255 13:45:08 -1756.936548 12.8467 BFGS: 256 13:45:08 -1758.667934 13.0315 BFGS: 257 13:45:08 -1760.584368 13.0126 BFGS: 258 13:45:09 -1762.480026 12.9417 BFGS: 259 13:45:09 -1764.350831 12.7943 BFGS: 260 13:45:09 -1766.174297 12.5604 BFGS: 261 13:45:10 -1767.935904 12.2277 BFGS: 262 13:45:10 -1769.628689 11.8017 BFGS: 263 13:45:10 -1771.248951 11.2997 BFGS: 264 13:45:10 -1772.798729 10.7270 BFGS: 265 13:45:10 -1774.286260 10.1028 BFGS: 266 13:45:11 -1775.719065 9.4318 BFGS: 267 13:45:11 -1777.103041 8.7293 BFGS: 268 13:45:11 -1778.443061 7.9990 BFGS: 269 13:45:11 -1779.744494 7.2506 BFGS: 270 13:45:11 -1781.009531 6.4890 BFGS: 271 13:45:12 -1782.239557 5.7213 BFGS: 272 13:45:12 -1783.435030 4.9412 BFGS: 273 13:45:12 -1784.598508 4.2145 BFGS: 274 13:45:12 -1785.726100 4.3035 BFGS: 275 13:45:12 -1786.818678 4.4174 BFGS: 276 13:45:12 -1787.873869 4.6251 BFGS: 277 13:45:12 -1788.891235 4.7694 BFGS: 278 13:45:12 -1789.867767 4.8617 BFGS: 279 13:45:13 -1790.801797 4.9273 BFGS: 280 13:45:13 -1791.689158 5.0903 BFGS: 281 13:45:13 -1792.531537 5.2654 BFGS: 282 13:45:13 -1793.324599 5.4434 BFGS: 283 13:45:13 -1794.075163 5.6364 BFGS: 284 13:45:13 -1794.777774 5.8366 BFGS: 285 13:45:14 -1795.441357 6.0510 BFGS: 286 13:45:14 -1796.055910 6.2544 BFGS: 287 13:45:14 -1796.639690 6.4836 BFGS: 288 13:45:14 -1797.175241 6.6655 BFGS: 289 13:45:15 -1797.692704 6.9128 BFGS: 290 13:45:15 -1798.164145 7.0570 BFGS: 291 13:45:15 -1798.626634 7.3018 BFGS: 292 13:45:16 -1799.060175 7.4397 BFGS: 293 13:45:16 -1799.489884 7.6114 BFGS: 294 13:45:16 -1799.916072 7.7384 BFGS: 295 13:45:17 -1800.345813 7.8642 BFGS: 296 13:45:17 -1800.781712 7.9607 BFGS: 297 13:45:17 -1801.225231 8.0318 BFGS: 298 13:45:18 -1801.678691 8.0785 BFGS: 299 13:45:18 -1802.140652 8.1114 BFGS: 300 13:45:18 -1802.609331 8.1204 BFGS: 301 13:45:18 -1803.083510 8.1104 BFGS: 302 13:45:19 -1803.561413 8.0836 BFGS: 303 13:45:19 -1804.041234 8.0375 BFGS: 304 13:45:19 -1804.521137 7.9780 BFGS: 305 13:45:20 -1804.998420 7.9010 BFGS: 306 13:45:20 -1805.471967 7.8145 BFGS: 307 13:45:20 -1805.939393 7.7128 BFGS: 308 13:45:20 -1806.400638 7.6035 BFGS: 309 13:45:21 -1806.854859 7.4805 BFGS: 310 13:45:21 -1807.301253 7.3522 BFGS: 311 13:45:21 -1807.739036 7.2135 BFGS: 312 13:45:21 -1808.167324 7.0732 BFGS: 313 13:45:22 -1808.587023 6.9280 BFGS: 314 13:45:22 -1808.997629 6.7798 BFGS: 315 13:45:22 -1809.400637 6.6291 BFGS: 316 13:45:22 -1809.794855 6.4754 BFGS: 317 13:45:22 -1810.182439 6.3135 BFGS: 318 13:45:22 -1810.561996 6.1628 BFGS: 319 13:45:22 -1810.935523 5.9956 BFGS: 320 13:45:22 -1811.302956 5.8396 BFGS: 321 13:45:22 -1811.665501 5.6743 BFGS: 322 13:45:22 -1812.022739 5.5185 BFGS: 323 13:45:22 -1812.375846 5.3564 BFGS: 324 13:45:22 -1812.724031 5.2032 BFGS: 325 13:45:23 -1813.068179 5.0377 BFGS: 326 13:45:23 -1813.408638 4.8853 BFGS: 327 13:45:23 -1813.745329 4.7221 BFGS: 328 13:45:23 -1814.079095 4.5670 BFGS: 329 13:45:24 -1814.410490 4.4067 BFGS: 330 13:45:24 -1814.739221 4.2529 BFGS: 331 13:45:24 -1815.065737 4.1008 BFGS: 332 13:45:24 -1815.389157 3.9484 BFGS: 333 13:45:25 -1815.711530 3.7938 BFGS: 334 13:45:25 -1816.031779 3.6474 BFGS: 335 13:45:25 -1816.349467 3.4950 BFGS: 336 13:45:25 -1816.665948 3.3459 BFGS: 337 13:45:26 -1816.981095 3.2049 BFGS: 338 13:45:26 -1817.293796 3.1815 BFGS: 339 13:45:26 -1817.605267 3.2316 BFGS: 340 13:45:26 -1817.915275 3.2781 BFGS: 341 13:45:27 -1818.224062 3.3242 BFGS: 342 13:45:27 -1818.531689 3.3683 BFGS: 343 13:45:27 -1818.837327 3.4135 BFGS: 344 13:45:27 -1819.141130 3.4549 BFGS: 345 13:45:27 -1819.444145 3.4961 BFGS: 346 13:45:27 -1819.745652 3.5330 BFGS: 347 13:45:27 -1820.046059 3.5673 BFGS: 348 13:45:27 -1820.344371 3.5957 BFGS: 349 13:45:27 -1820.642062 3.6274 BFGS: 350 13:45:27 -1820.938175 3.6563 BFGS: 351 13:45:28 -1821.232775 3.7034 BFGS: 352 13:45:28 -1821.525884 3.7762 BFGS: 353 13:45:28 -1821.817443 3.8469 BFGS: 354 13:45:28 -1822.106860 3.9131 BFGS: 355 13:45:28 -1822.394905 3.9776 BFGS: 356 13:45:28 -1822.681316 4.0388 BFGS: 357 13:45:28 -1822.966084 4.0971 BFGS: 358 13:45:28 -1823.248327 4.1520 BFGS: 359 13:45:28 -1823.528880 4.2027 BFGS: 360 13:45:28 -1823.807822 4.2529 BFGS: 361 13:45:29 -1824.084574 4.2960 BFGS: 362 13:45:29 -1824.359061 4.3373 BFGS: 363 13:45:29 -1824.632149 4.3750 BFGS: 364 13:45:29 -1824.902671 4.4100 BFGS: 365 13:45:29 -1825.171309 4.4382 BFGS: 366 13:45:30 -1825.437751 4.4676 BFGS: 367 13:45:30 -1825.702158 4.4907 BFGS: 368 13:45:30 -1825.962733 4.5108 BFGS: 369 13:45:30 -1826.222144 4.5253 BFGS: 370 13:45:31 -1826.477607 4.5367 BFGS: 371 13:45:31 -1826.731463 4.5408 BFGS: 372 13:45:31 -1826.983084 4.5462 BFGS: 373 13:45:31 -1827.231322 4.5473 BFGS: 374 13:45:31 -1827.477650 4.5461 BFGS: 375 13:45:31 -1827.720439 4.5368 BFGS: 376 13:45:31 -1827.961448 4.5261 BFGS: 377 13:45:31 -1828.198838 4.5025 BFGS: 378 13:45:31 -1828.433868 4.4838 BFGS: 379 13:45:32 -1828.665124 4.4602 BFGS: 380 13:45:32 -1828.892931 4.4305 BFGS: 381 13:45:32 -1829.117349 4.3956 BFGS: 382 13:45:32 -1829.336944 4.3549 BFGS: 383 13:45:32 -1829.553452 4.3078 BFGS: 384 13:45:32 -1829.765691 4.2579 BFGS: 385 13:45:32 -1829.973479 4.1996 BFGS: 386 13:45:32 -1830.177253 4.1400 BFGS: 387 13:45:32 -1830.377316 4.0699 BFGS: 388 13:45:33 -1830.572778 4.0016 BFGS: 389 13:45:33 -1830.763586 3.9135 BFGS: 390 13:45:33 -1830.950090 3.8374 BFGS: 391 13:45:33 -1831.130970 3.7378 BFGS: 392 13:45:34 -1831.307202 3.6516 BFGS: 393 13:45:34 -1831.476966 3.5372 BFGS: 394 13:45:34 -1831.641960 3.4419 BFGS: 395 13:45:34 -1831.800000 3.3053 BFGS: 396 13:45:34 -1831.952552 3.1984 BFGS: 397 13:45:34 -1832.098435 3.0486 BFGS: 398 13:45:34 -1832.237684 2.9213 BFGS: 399 13:45:34 -1832.370032 2.7592 BFGS: 400 13:45:34 -1832.495606 2.6099 BFGS: 401 13:45:34 -1832.613438 2.4327 BFGS: 402 13:45:34 -1832.723502 2.2575 BFGS: 403 13:45:34 -1832.824849 2.0584 BFGS: 404 13:45:34 -1832.917746 1.8552 BFGS: 405 13:45:34 -1833.000369 1.6280 BFGS: 406 13:45:34 -1833.070839 1.3942 BFGS: 407 13:45:34 -1833.129097 1.2013 BFGS: 408 13:45:34 -1833.176230 0.9897 BFGS: 409 13:45:34 -1833.213554 0.7520 BFGS: 410 13:45:34 -1833.242617 0.6130 BFGS: 411 13:45:34 -1833.267432 0.5066 BFGS: 412 13:45:34 -1833.301738 0.3923 BFGS: 413 13:45:34 -1833.323670 0.3495 BFGS: 414 13:45:34 -1833.339296 0.3222 BFGS: 415 13:45:34 -1833.350081 0.2750 BFGS: 416 13:45:34 -1833.356441 0.2376 BFGS: 417 13:45:35 -1833.366552 0.3268 BFGS: 418 13:45:35 -1833.374647 0.4090 BFGS: 419 13:45:35 -1833.378511 0.3560 BFGS: 420 13:45:35 -1833.380445 0.2842 BFGS: 421 13:45:35 -1833.383014 0.1456 BFGS: 422 13:45:35 -1833.386177 0.1798 BFGS: 423 13:45:35 -1833.389222 0.2305 BFGS: 424 13:45:35 -1833.390518 0.2738 BFGS: 425 13:45:35 -1833.391105 0.2312 BFGS: 426 13:45:35 -1833.391593 0.1483 BFGS: 427 13:45:35 -1833.391893 0.0762 BFGS: 428 13:45:35 -1833.392045 0.0438 BFGS: 429 13:45:35 -1833.392110 0.0388 BFGS: 430 13:45:35 -1833.392157 0.0240 BFGS: 431 13:45:35 -1833.392187 0.0153 BFGS: 432 13:45:35 -1833.392197 0.0091 BFGS: 433 13:45:35 -1833.392200 0.0048 BFGS: 434 13:45:35 -1833.392200 0.0031 BFGS: 435 13:45:35 -1833.392201 0.0017 BFGS: 436 13:45:35 -1833.392202 0.0007 BFGS: 437 13:45:35 -1833.392202 0.0004 BFGS: 438 13:45:35 -1833.392202 0.0002 BFGS: 439 13:45:35 -1833.392202 0.0001 BFGS: 440 13:45:35 -1833.392202 0.0001 BFGS: 441 13:45:35 -1833.392202 0.0000 BFGS: 442 13:45:35 -1833.392202 0.0000 BFGS: 443 13:45:35 -1833.392202 0.0000 BFGS: 444 13:45:36 -1833.392202 0.0000 BFGS: 445 13:45:36 -1833.392202 0.0000 BFGS: 446 13:45:36 -1833.392202 0.0000 BFGS: 447 13:45:36 -1833.392202 0.0000 BFGS: 448 13:45:36 -1833.392202 0.0000 BFGS: 449 13:45:36 -1833.392202 0.0000 Minimization converged after 449 steps. Maximum force component: 1.1506773552277893e-08 eV/Angstrom Maximum stress component: 3.9050553850550616e-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([[9.247720517280019, -1.3050423900426223e-11, 1.035271518270615e-33], [-4.623860258628709, 8.008760895069592, 2.050573266338405e-33], [2.412615494326477e-33, 6.631644117224191e-33, 14.096638867299253]]) forces = [[-1.03772217e-09 3.67003856e-09 1.06071766e-42] [-2.65948554e-09 -2.73371304e-09 -1.17435960e-42] [ 3.69720771e-09 -9.36325519e-10 1.13641945e-43] [ 1.03772217e-09 -3.67003856e-09 7.41352486e-30] [ 2.65948554e-09 2.73371304e-09 1.85338122e-30] [-3.69720771e-09 9.36325519e-10 3.70676243e-30] [ 3.98010834e-10 1.84600605e-10 -3.80827046e-09] [-3.58874231e-10 2.52387191e-10 -3.80827046e-09] [-3.91366031e-11 -4.36987796e-10 -3.80827046e-09] [-3.98010834e-10 -1.84600605e-10 -3.80827046e-09] [ 3.58874231e-10 -2.52387191e-10 -3.80827046e-09] [ 3.91366031e-11 4.36987796e-10 -3.80827046e-09] [-3.98010834e-10 -1.84600605e-10 3.80827046e-09] [ 3.58874231e-10 -2.52387191e-10 3.80827046e-09] [ 3.91366031e-11 4.36987796e-10 3.80827046e-09] [ 3.98010834e-10 1.84600605e-10 3.80827046e-09] [-3.58874231e-10 2.52387191e-10 3.80827046e-09] [-3.91366031e-11 -4.36987796e-10 3.80827046e-09] [-8.11962746e-10 -2.03096585e-09 -2.72764501e-10] [ 2.16484940e-09 3.12302562e-10 -2.72764501e-10] [-1.35288665e-09 1.71866329e-09 -2.72764501e-10] [ 8.11962746e-10 2.03096585e-09 -2.72764501e-10] [-2.16484940e-09 -3.12302562e-10 -2.72764501e-10] [ 1.35288665e-09 -1.71866329e-09 -2.72764501e-10] [ 8.11962746e-10 2.03096585e-09 2.72764501e-10] [-2.16484940e-09 -3.12302562e-10 2.72764501e-10] [ 1.35288665e-09 -1.71866329e-09 2.72764501e-10] [-8.11962746e-10 -2.03096585e-09 2.72764501e-10] [ 2.16484940e-09 3.12302562e-10 2.72764501e-10] [-1.35288665e-09 1.71866329e-09 2.72764501e-10] [-1.94537738e-29 3.36949246e-29 3.31970482e-09] [ 1.94537738e-29 -3.36949246e-29 3.31970482e-09] [-5.68161769e-43 -1.56172696e-42 -3.31970482e-09] [-5.68161769e-43 -1.56172696e-42 -3.31970482e-09] [-1.94537738e-29 3.28665152e-41 1.15067736e-08] [ 1.94537738e-29 -2.20399873e-41 1.15067736e-08] [ 1.94537738e-29 -3.28665152e-41 -1.15067736e-08] [-8.75419821e-29 -1.68474623e-29 -1.15067736e-08] [-1.28312075e-09 1.67317148e-10 1.48270497e-29] [ 4.96659472e-10 -1.19487374e-09 2.78007182e-29] [ 7.86461274e-10 1.02755659e-09 3.70676243e-29] [ 1.28312075e-09 -1.67317148e-10 8.99894511e-44] [-4.96659472e-10 1.19487374e-09 3.27565631e-43] [-7.86461274e-10 -1.02755659e-09 -2.96540995e-29] [-1.51975673e-09 -4.71353082e-09 -1.12262079e-09] [ 4.84191579e-09 1.04061748e-09 -1.12262079e-09] [-3.32215907e-09 3.67291334e-09 -1.12262079e-09] [ 1.51975673e-09 4.71353082e-09 -1.12262079e-09] [-4.84191579e-09 -1.04061748e-09 -1.12262079e-09] [ 3.32215907e-09 -3.67291334e-09 -1.12262079e-09] [ 1.51975673e-09 4.71353082e-09 1.12262079e-09] [-4.84191579e-09 -1.04061748e-09 1.12262079e-09] [ 3.32215907e-09 -3.67291334e-09 1.12262079e-09] [-1.51975673e-09 -4.71353082e-09 1.12262079e-09] [ 4.84191579e-09 1.04061748e-09 1.12262079e-09] [-3.32215907e-09 3.67291334e-09 1.12262079e-09] [-5.16195993e-10 -8.59372652e-11 1.08946202e-09] [ 3.32521851e-10 -4.04070210e-10 1.08946202e-09] [ 1.83674142e-10 4.90007476e-10 1.08946202e-09] [ 5.16195993e-10 8.59372652e-11 1.08946202e-09] [-3.32521851e-10 4.04070210e-10 1.08946202e-09] [-1.83674142e-10 -4.90007476e-10 1.08946202e-09] [ 5.16195993e-10 8.59372652e-11 -1.08946202e-09] [-3.32521851e-10 4.04070210e-10 -1.08946202e-09] [-1.83674142e-10 -4.90007476e-10 -1.08946202e-09] [-5.16195993e-10 -8.59372652e-11 -1.08946202e-09] [ 3.32521851e-10 -4.04070210e-10 -1.08946202e-09] [ 1.83674142e-10 4.90007476e-10 -1.08946202e-09]] stress = [-2.31281340e-12 -2.31281340e-12 3.90505539e-11 1.86332351e-32 3.22737099e-32 -5.05066943e-28] energy per atom = -26.961650024698162 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0