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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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 ;
}

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

#4 Post by andreas.singraber » Fri May 21, 2021 3:27 pm

Hello!

Unfortunately at the VASP team we are not able to provide support for the SCPC method but you could try to contact the authors of the main paper listed on the above Github page. Or, maybe even simpler, you could write an issue on the Github issues page (the last commits were quite recently, so there is a good chance the repo maintainers will see it). Independent of where you deliver the question it might be a good idea to further specify in which way
the "damping" function did not work
so experienced users can more easily identify the problem.

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

#5 Post by kenta_chokawa1 » Thu May 27, 2021 11:03 am

I send message to the developer and got answer from them.
They have provided a patch that enables us to use the damping function.
Please see the detail in the following github page.
https://github.com/aradi/SCPC-Method/issues/1

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

#6 Post by andreas.singraber » Mon May 31, 2021 7:53 am

We are glad that the developers could help you immediately, thank you for keeping us updated on this issue!

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