GGA and VOSKOWN use
Posted: Tue Apr 26, 2005 6:32 pm
GGA and VOSKOWN use
1. If I use PAW_GGA POTCAR do I automatically use GGA or I have to put
GGA = PW/…
in INCAR additionally?
From Manual it looks like I should use GGA tag in INCAR only in special cases.
2. In manual I read:
"it is desirable to use this interpolation (Vosko Wilk and Nusair[46]) whenever the PW91 functional is applied."
I use PAW_GGA POTCARs. In there I found (for all elements I checked):
-------------------------------------------
LEXCH = 91
-------------------------------------------
Does "LEXCH = 91" mean that PW91 functional is applied when I use those POTCARs?
So in case of "LEXCH = 91" in POTCAR should I put VOSKOWN = 1 in INCAR?
Should I put also GGA = 91 in INCAR also?
1. If I use PAW_GGA POTCAR do I automatically use GGA or I have to put
GGA = PW/…
in INCAR additionally?
From Manual it looks like I should use GGA tag in INCAR only in special cases.
2. In manual I read:
"it is desirable to use this interpolation (Vosko Wilk and Nusair[46]) whenever the PW91 functional is applied."
I use PAW_GGA POTCARs. In there I found (for all elements I checked):
-------------------------------------------
LEXCH = 91
-------------------------------------------
Does "LEXCH = 91" mean that PW91 functional is applied when I use those POTCARs?
So in case of "LEXCH = 91" in POTCAR should I put VOSKOWN = 1 in INCAR?
Should I put also GGA = 91 in INCAR also?