| 查看: 2036 | 回复: 1 | ||
yangjun102银虫 (小有名气)
|
[求助]
如何用Quantum ESPRESSO 计算 bader charge
|
| 最近看到文献中用Quantum ESPRESSO计算bader charge，请教大家如何实现呢？谢谢 |
回复此楼» 猜你喜欢
申博自荐 2篇一区TOP+1篇EI+2公开发明专利 2027博士申请
已经有3人回复
-
越来越担心硕士毕业后没有竞争力了
已经有12人回复
-
闲聊
已经有6人回复
-
申博求助
已经有4人回复
yangjun102
银虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 486.5
- 散金: 24
- 帖子: 248
- 在线: 351.2小时
- 虫号: 763027
- 注册: 2009-05-04
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
|
转发一个邮件，大家共同探讨 After you have done a scf or relax (pw.x) calculation on your structure, you can use pp.x to obtain a .cube file from the .save file. I use plot_num = 17 for this (I use PAW pseudopotentials), iflag = 3 and output_format = 6 to make the .cube file as shown here: &inputpp prefix = 'adsorption101-4pa-m' outdir = '/TMP' filplot = 'adsorption101-4pa-m-bader' plot_num= 17 / &plot nfile = 1 iflag = 3 output_format = 6 fileout = 'adsorption101-4pa-m.cube' / >From this site you can download a simple program to obtain the bader charges >out of the .cube file: http://theory.cm.utexas.edu/henkelman/code/bader/ Best of luck! |
2楼2018-07-11 16:46:47