GW corrections
Posted: Wed Jul 06, 2011 5:09 pm
Hi all.
I am performing one shot perturbative GW (G0W0) on silicon to get familiar with the code.
I ask vasp to perform the calculation with NBANDS = 40 as here:
My problem: in the output only 20 eigenvalues GW-corrected are reported and not 40 as I expted by setting NBANDS =40.
Can some one clarify this? Can I control thus how many states I want to correct in the GW calculation so ?
Thanks a lot
Federico Iori
NanobioSpectroscopy Group
Universidad del Pais Vasco (ES)
<span class='smallblacktext'>[ Edited ]</span>
I am performing one shot perturbative GW (G0W0) on silicon to get familiar with the code.
I ask vasp to perform the calculation with NBANDS = 40 as here:
Code: Select all
System=fccSi
ISTART=1;
ENCUT=240eV
ISMEAR=0,SIGMA=0.1;
NBANDS=40
!Electronic Relaxation 2
IALGO = 38 algorithm
LREAL = .FALSE.
EDIFF =1.0d-8
LOPTICS=.TRUE.
ALGO=GW0
NOMEGA=50
NELM = 1
Can some one clarify this? Can I control thus how many states I want to correct in the GW calculation so ?
Thanks a lot
Federico Iori
NanobioSpectroscopy Group
Universidad del Pais Vasco (ES)
<span class='smallblacktext'>[ Edited ]</span>