If can, How? Set Tag GGA = Keywords (PW91 or PBE etc.) in INCAR file?
But when I try in this way, always a warning message appears:Here your master's voice ...
Does the warning message really matter?
Thks afore.
[color=green][b]Can VASP do GGA calculation using PAW generated based on LDA( LEXCH = CA)[/b][/colo
Moderators: Global Moderator, Moderator
-
lcyin
- Newbie
- Posts: 31
- Joined: Fri Mar 18, 2005 7:07 am
- License Nr.: 375
[color=green][b]Can VASP do GGA calculation using PAW generated based on LDA( LEXCH = CA)[/b][/colo
Last edited by lcyin on Wed Jul 06, 2005 6:20 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
[color=green][b]Can VASP do GGA calculation using PAW generated based on LDA( LEXCH = CA)[/b][/colo
The type of XC is basically given by the type of potential you use (LDA, GGA PBE). By setting the GGA tag in INCAR, further specifications can be given.
The warning message mainly serves for your information, that you have chosen an XC functional (in addition).
If you choose a certain XC type, I recommend to use the appropriate pseudopotential files rather than setting the tag in INCAR.
The warning message mainly serves for your information, that you have chosen an XC functional (in addition).
If you choose a certain XC type, I recommend to use the appropriate pseudopotential files rather than setting the tag in INCAR.
Last edited by admin on Mon Jul 11, 2005 12:41 pm, edited 1 time in total.