How to creat my own psudopotential file?
Posted: Tue Apr 13, 2010 2:20 am
I want to creat new psudopotential files, suggesting in PRB 73, 235116(2006) as the WC like funtional, which are enhanced revision of PBE psudopotential giving better description for ferroelectric materials.
The form of exchange energy of electons would be modified.
Of course the new psudopotential file is expected to be a recognlizable file by VASP.5.2, namely, a valid POTCAR file.
Please give me some operating instructions.
thank you.
The form of exchange energy of electons would be modified.
Of course the new psudopotential file is expected to be a recognlizable file by VASP.5.2, namely, a valid POTCAR file.
Please give me some operating instructions.
thank you.