How to use self-consistent potential correction in vasp.6.2

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kenta_chokawa1
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How to use self-consistent potential correction in vasp.6.2

#1 Post by kenta_chokawa1 » Thu Apr 29, 2021 4:15 am

Hello,
I found the announcement that "self-consistent potential correction for charged periodic systems " is implemented in the VASP.6.2.0.
I want to use this correction and examine the thermodynamic level of some vacancy defects, but i cannnot find any information about this method.
Are there any calculation samples or manuals available?


kenta_chokawa1
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Posts: 2
Joined: Mon Nov 18, 2019 6:28 am

Re: How to use self-consistent potential correction in vasp.6.2

#3 Post by kenta_chokawa1 » Tue May 04, 2021 9:41 am

Hi Xiao,
Thanks for a quick reply. I followed this tutorial and was able to do the some tutorial calculations.
However, the "damping" function did not work when I used the following input. Should I set up other inputs?

# Initial Guess
ISTART = 1 ;
ICHARG = 1 ;

LWAVE = F ;
LCHARG = F ;

NPAR = 2 ;
NELECT = 254.0 ;

# Functional Definition
GGA = PE ;

LREAL = Auto ;

# Ionic Relax.
IBRION = -1 ;
ISIF = 0 ;
NSW = 0 ;

SCPC {
USE = T ; turning on the SCPC method
IN = 1 ; starting on the first cycles
QTOT = -2.00 ; formal defect charge
DIEL = 5.85 ; macroscopic dielectric
PRTX = T ; printing the averages on the X direction
PRTY = T ; printing the averages on the Y direction
PRTZ = T ; printing the averages on the Z direction
RXCUT = 0.15 ; damping region on X direction for the model charge
RYCUT = 0.15 ;
RZCUT = 0.15 ;
}

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