meta-GGA INCAR file
Posted: Tue Jul 08, 2014 3:09 am
Dear All,
I am doing some meta-GGA calculation (RTPSS)
This is the part of INCAR related to metaGGA (as found in the manual)
ISYM=0
ICHARG=11
METAGGA=RTPSS
LASPH=.TRUE.
BUT THEN in OURCAR I read:
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = high normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = T non collinear calculations
LSORBIT = T spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
And also....
METAGGA = RTPSS LMAXTAU = 6 LMIXTAU = F
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
So it seems that RTPSS calculation is in progress.
Why then METAGGA is "switched off" in the Startparameter and switched on in this latter case?
Should I specify any further tag in the INCAR file?
I noticed that if I switch on the tag LMETAGGA=.TRUE. then METAGGA in the startparameter changes to T.
Must I switch it on, too? Is it only for MBJ meta-GGA (non self consistent)?
I am a bit confused....
Any suggestion is more than welcome,
Thanks a lot!
Giacomo
I am doing some meta-GGA calculation (RTPSS)
This is the part of INCAR related to metaGGA (as found in the manual)
ISYM=0
ICHARG=11
METAGGA=RTPSS
LASPH=.TRUE.
BUT THEN in OURCAR I read:
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = high normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = T non collinear calculations
LSORBIT = T spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
And also....
METAGGA = RTPSS LMAXTAU = 6 LMIXTAU = F
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
So it seems that RTPSS calculation is in progress.
Why then METAGGA is "switched off" in the Startparameter and switched on in this latter case?
Should I specify any further tag in the INCAR file?
I noticed that if I switch on the tag LMETAGGA=.TRUE. then METAGGA in the startparameter changes to T.
Must I switch it on, too? Is it only for MBJ meta-GGA (non self consistent)?
I am a bit confused....
Any suggestion is more than welcome,
Thanks a lot!
Giacomo