Dear all I am trying to plot Band decomposed charge density for MOS2/WS2 hetrostructure.
I am sharing the input tags and also the vesta plots for my structure
SYSTEM = MoS2/WS2
ISTART = 1
ISPIN = 2
ICHARG = 11
ISMEAR = -5 ! Tetrahedron
ENCUT = 400
PREC = Accurate
IVDW = 1
IBRION = -1
NSW = 0
EDIFF = 0.000001
EDIFFG = -0.001
LCHARG = .TRUE.
LPARD = .TRUE.
IBAND = 17 18 19 20
LSEPB = .TRUE.
KPUSE = 1 2 3 4
I have attached the Reference paper.Kindly tell me why my plot is not like the one plotted in reference paper. Please guide me how to modify these plots.
Band Decomposed Charge density
Moderators: Global Moderator, Moderator
-
neha_kapila
- Newbie
- Posts: 11
- Joined: Thu Feb 18, 2021 3:08 pm
Band Decomposed Charge density
You do not have the required permissions to view the files attached to this post.
-
merzuk.kaltak
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
Re: Band Decomposed Charge density
Please contact the authors in the reference paper.