| 查看: 2030 | 回复: 11 | ||||
| 【奖励】 本帖被评价9次，作者lz830617增加金币 7 个 | ||||
[资源]
最新版ELK3.0.4软件包
|
||||
|
新版本简介： elk-3.0.4 The main new feature of this version is real-time evolution in solids. This has been the PhD work of Kevin Krieger for the past three years. It is very much an experimental feature and thus not suitable for production work just yet. David Ernsting and Stephen Dugdale also added electron momentum density plots which may be compared to Compton profiles. This is also experimental and should not be used for production work. Several bug fixes have been made, and the code should be generally faster and more stable than the previous release. 新特征 -real-time propagation for solids now available thanks to the considerable efforts of Kevin Krieger over the past three years; see the example 'Ni-laser-pulse'; this feature is highly experimental -1D, 2D and 3D integrated electron momentum density (EMD) plots now available thanks to David Ernsting and Stephen Dugdale; these plots can be compared directly to Compton scattering profiles; see the examples 'Li-Compton' and 'Ni-Compton'; still experimental -electron-phonon coupling has now been fixed and is also available for linear-response phonons -large number of optimizations made throughout code -code is more memory efficient in many areas -Arkardy Davydov found a bug in OpenMP nested parallelism for BSE which has now been fixed -fixed bug in magnetic anisotropy energy (MAE) calculation found by José A. Flores Livas -added option for automatically converting species from APW+l.o. to LAPW; see option 'nxapwlo' in manual -greatly improved unit cell optimisation algorithm; now should be very stable; see example 'Ge-lattice-opt' -Markus Meinert updated his 'blocks2columns.py' python code which should now work correctly with EPSILON_xx.OUT files -modified the 'highq' defaults thanks to testest performed by Don Hamann described here -full charge and spin response function can be written to file using task=331 -supercell phonons calculation now work with MPI -removed use of OpenMP ATOMIC directive because of bug in ifort version 11 |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : elk-3.0.4.tgz
2015-02-16 23:51:49, 2.02 M
» 收录本帖的淘帖专辑推荐
 精华网帖收集 | 实验事故---要命呀 |
» 猜你喜欢
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有13人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有16人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有20人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有20人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有25人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有7人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有5人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有5人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有5人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有12人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- elk3.0.4计算报错求出
已经有0人回复
11楼2017-05-18 12:01:22
12楼2017-05-19 19:35:46
简单回复
cs1232922楼
2015-02-19 10:31
回复
五星好评 顶一下，感谢分享！
awmc20083楼
2015-02-19 20:17
回复
五星好评 顶一下，感谢分享！
Toapollo4楼
2015-03-07 22:03
回复
三星好评 顶一下，感谢分享！
2015-06-23 09:35
回复
五星好评 顶一下，感谢分享！
2016-05-25 05:39
回复
五星好评 顶一下，感谢分享！
2016-09-06 21:25
回复
五星好评 顶一下，感谢分享！
lwk2058楼
2016-09-07 07:41
回复
五星好评 顶一下，感谢分享！
凯旋10299楼
2016-12-15 22:22
回复
五星好评 顶一下，感谢分享！
physxu10楼
2017-01-12 11:04
回复
五星好评 顶一下，感谢分享！
50