I perform DFT simulation of InAs bulk and get quite strange values of averaged LOCPOT potential at As and In atoms. In InAs bulk electron density is pulled from In to As, which makes As more negative and In more positive, however when I average LOCPOT file, I get higher potential at As than at In.
I repeated similar calculations for InAs dimer having bondlength as in InAs bulk. Bader charge at In is 1.7742 and at As is 6.2258. So As is more negative and In is more positive. However when I average LOCPOT I find that potential at In is -0.25 eV, while potential at As is -0.15 eV. So As has higher potential than In, which is very strange
I performed similar calculations for HCl and everything was fine there. Cl is more negative and has lower potential. H is more positive and has higher potential.
What can be wrong with LOCPOT potential for InAs? I use VASP 4.6.31. XC is NOT included into LOCPOT file. LOCPOT file is averaged using utility from VASP developers. Sample of my INCAR file for InAs dimer is below.
Thanks in advance.
# SYSTEM NAME
SYSTEM = InAs
# OUTPUT AND START
NWRITE=2
ISTART=0
# ELECTRONIC CONVERGENCE
NELM=400
ISMEAR=0
SIGMA=0.1
EDIFF=1E-5
PREC=High
IALGO=48
LREAL=AUTO
LVTOT=.TRUE.
LDIPOL=.TRUE.
IDIPOL=1
# TYPE OF RUN
IBRION=-1
NSW=0
# SPIN AND FUNCTIONAL
ISPIN=1
GGA=PE
Strange LOCPOT Potential Values in InAs system.
Moderators: Global Moderator, Moderator
-
Eugene
- Newbie
- Posts: 11
- Joined: Thu Jul 19, 2007 12:55 am
- License Nr.: 38
Strange LOCPOT Potential Values in InAs system.
Last edited by Eugene on Fri May 25, 2012 3:11 am, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Strange LOCPOT Potential Values in InAs system.
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