| 查看: 1506 | 回复: 4 | |||||
[交流]
lev00 和tetr 英文手册 pdf 版(支持VASP, CASTEP,CETEP and SIESTA) 已有2人参与
|
|
至于lev00和tetr怎么用，或者是干什么用的，请参考下面和手册，现在把英文手册分享给大家。Enjoy ---########################## This is a documentation for a package of utilities which have been written (initially at Keele and then continued in London at UCL and KCL) as pre- and post-processing tools for DFT codes working with periodic boundary conditions. At the beginning, DFT codes CASTEP and CETEP were supported. At a later stage a complete support for the VASP code has also been added. Then, the whole structure of the two codes has been reshuffled in order to allow for a more flexible support for other codes and input/output formats. An almost complete support for the SIESTA code has also been added. Recently, as of version 4.1, some basic support for QUICKSTEP has also been added! From version 4.70 partial support for Quantum Espresso was also added in TETR. No manual has been updated yet, I'll do it some time. Hopefully, this is self-explanatory and there is no hurry! The applications (i.e. offered functionality) include: various modifications of the system geometry (e.g. changing lattice vectors, breeding the system (supercells), merging geometries from several files of different formats (e.g. adding a molecule from another file to the surface), constructing a surface cell from a bulk one, terminating it with H atoms, etc.); construction of molecular clusters with specific boundary conditions out of a bulk unit cell; a powerful engine for phonons calculations (molecules and crystals), IR intensity via Born charges; calculations of the electronic Density of States (DOS), plotting of charge and spin total and partial densities, calculating atomic charges, saving the cube format file for gOpenMol contour plotting, etc. an intelligent search for surface states, exploration of the (partial) electronic (spin) density and a lot more! |
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 : 0000-lev00_3.06+tetr_3.99.pdf
2012-09-19 16:15:11, 651.43 K
» 收录本帖的淘帖专辑推荐
 纳米技术与能源及模拟 | 第一性原理相关文档 |
» 猜你喜欢
华师大读博
已经有3人回复
-
急需审稿人！！！
已经有3人回复
-
申博/考博
已经有8人回复
-
一志愿A区211，22408 321求调剂
已经有8人回复
-
295分求调剂
已经有6人回复
-
一志愿中科大材料与化工，353分还有调剂学校吗
已经有13人回复
-
085600材料与化工调剂
已经有6人回复
-
期刊推荐
已经有5人回复
-
有没有接收比较快的sci期刊呀，最好在一个月之内的，研三孩子求毕业
已经有7人回复
-
又一批高校组建人工智能学院 师资行吗 不是骗人吗
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 《C++程序设计语言(特别版) 》第1版第18次印刷（高清中/英文版）[PDF]
已经有557人回复
- Ebook__《大设计》-霍金（英文版，中文PDF,TXT)
已经有61人回复
- Origin 8.5 Getting Started Book 英文原版手册，PDF文档5MB
已经有168人回复
- pdf英文版乱世佳人【转载】
已经有31人回复
- lev00安装出现错误……
已经有4人回复
- 《风雨哈佛路》英文版、中文版（pdf、txt）合集【转载】
已经有530人回复
- 科莱利上尉的曼陀铃（英文pdf版）疯狂锻炼你的英语水平吧！【转载】
已经有53人回复
- 精粹资源：哈利波特英文全集PDF版
已经有63人回复
- 求lev00软件包及安装手册
已经有18人回复
- 颜色中英文对照表，word版和pdf版任选！
已经有423人回复
- 【求助完毕】lev00-Plot density along a line
已经有29人回复
0.8
| 顶一下，感谢分享！ |
2楼2012-09-19 17:07:49
0.8
| 顶一下，感谢分享！ |
3楼2012-09-22 08:12:01
 |
4楼2014-01-02 21:09:51
| 顶一下，感谢分享！ |
5楼2016-12-05 21:05:29
5