Band Decomposed Charge density

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
neha_kapila
Newbie
Newbie
Posts: 11
Joined: Thu Feb 18, 2021 3:08 pm

Band Decomposed Charge density

#1 Post by neha_kapila » Sun Mar 07, 2021 8:15 am

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.
You do not have the required permissions to view the files attached to this post.

merzuk.kaltak
Administrator
Administrator
Posts: 277
Joined: Mon Sep 24, 2018 9:39 am

Re: Band Decomposed Charge density

#2 Post by merzuk.kaltak » Mon Mar 08, 2021 9:09 am

Please contact the authors in the reference paper.

Post Reply