Problems running VASP: crashes, internal errors, "wrong" results.
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feffefico
#1
Post
by feffefico » 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:
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
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>
Last edited by feffefico on Wed Jul 06, 2011 5:09 pm, edited 1 time in total.
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support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
#2
Post
by support_vasp » Tue Sep 10, 2024 2:15 pm
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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VASP