GGA tag, pot and pot_gga
Posted: Fri Oct 05, 2007 4:08 pm
Dear all,
I am a VASP new user.
I have questions about INCAR and POTCAR. The questions are listed as follows.
1.I would like to use GGA to do bulk calculation, the INCAR looks like
ISTART = 0
ICHARG= 2
ENCUT = 400
ISMEAR = -5
SIGMA = 0.2
GGA = PW
IBRION = 2
ISIF = 2
NSW = 600
The job could not be done, and I got an error message that is “ You enforced a specific xc-type in the INCAR file, a different type was found on the POTCAR file.�
I got the POTCAR from VASP library,pot_gga. I do not know where wrong is?
2. Another question is what the differences between pot and pot_gga? (In the VASP library, I can get the POTCAR for calculation from pot or pot_gga.)
Any advise will be appreciated!!
I am a VASP new user.
I have questions about INCAR and POTCAR. The questions are listed as follows.
1.I would like to use GGA to do bulk calculation, the INCAR looks like
ISTART = 0
ICHARG= 2
ENCUT = 400
ISMEAR = -5
SIGMA = 0.2
GGA = PW
IBRION = 2
ISIF = 2
NSW = 600
The job could not be done, and I got an error message that is “ You enforced a specific xc-type in the INCAR file, a different type was found on the POTCAR file.�
I got the POTCAR from VASP library,pot_gga. I do not know where wrong is?
2. Another question is what the differences between pot and pot_gga? (In the VASP library, I can get the POTCAR for calculation from pot or pot_gga.)
Any advise will be appreciated!!