The ABINIT Users Mailing List ( CLOSED )

["张�s" <zhangting1980323@gmail.com>]

The ABINIT code has similar functions as CASTEP, in groud state calculations, response function calculations, and so on.

To my experience, there are some differences between the two codes:

CASTEP can perform transition state searching automatically, but ABINIT can't.

CASTEP use Norm-conserving PSP and USPP, and ABINIT use PAW and Norm-conserving PSP.

ABINIT can perform GW calculations, but CASTEP can't

ABINIT can perform electron-phonon coupling(superconductivity) and anharmonic properties, but CASTEP can't. 

CASTEP is easy to use, but ABINIT needs you pay more attention on calculation details.

I know only these differences. Go through the ABINIT tutorial will help.

 

regards
 

                                                        Zhang Ting

                                                        Peking Univ.

 

 

2006/8/11, Huiyong Deng <hydeng2007@gmail.com>:

Dear Abinit friends,

 

This is my 2nd email to you! Firstly, I would like to thank Anglade Pierre-Matthieu for his advice!

This time, my questions are as following:

(1) Can ABINIT be used to investigate the structural and electronic properties of the narrower band gap (about 0.5eV) semiconductor?

(2) Can ABINIT be used to investigate the magnetic materials?

(3) I'm a  CASTEP user and have some knowledges about DFT, but I'm a novice at ABINIT. Has ABINIT  almost the same fuctions as CASTEP? How do I quickly mast ABINIT? Can you give me some advices?

 

sincerely

Thanks!

Xiao Deng