Hello,
I tried to get the band decomposed charge density at the two dirac points of 6,6,12-graphyne, but the charge density plots I got at the two k-points are quite similar. This is wrong, and not consistent with the result given in the literature.
I have got WAVECAR converged on a 31x31x1 k-mesh, below is my INCAR file for PARCHG:
SYSTEM = Graphyne
ISTART = 1
ICHARG = 1
ENCUT = 600
PREC = Normal
LPARD = .TRUE.
IBAND = 36 37
KPUSE = 1 2
LSEPB = .TRUE.
LSEPK = .TRUE.
and KPOINTS file:
k-points at two dirac cones
2
Reciprocal
0.32258 0.0 0.0 1
0.03226 0.48387 0.0 1
Can you tell me what's going wrong for my input files?
Should the two kpoints above be exactly on the k-mesh that is used to obtain WAVECAR?
I'm really confused by the wrong output, can anyone help me out of this?
Thanks in advance!
Dong
band decomposed charge density at two k-points
Moderators: Global Moderator, Moderator
-
dong913
- Newbie
- Posts: 4
- Joined: Mon Mar 05, 2012 4:30 am
band decomposed charge density at two k-points
Last edited by dong913 on Mon Nov 12, 2012 6:29 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: band decomposed charge density at two k-points
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.
Best wishes,
VASP