[Pw_forum] ee potential

ali kazempour kazempoor2000 at yahoo.com
Mon Nov 23 15:45:45 CET 2009

Daer Nick
thanks a lot for reply. I want to correct my charged supercell to compare with makov-payne correction.

but how can I set the parameter to detect more tiny range. I other word which set up lead to correct results?
thanks a lot
Ali Kazempour

Fritz-Haber-Institut              fax   : ++49-30-8413 4701
der Max-Planck-Gesellschaft
Faradayweg 4-6                    e-mail: kazempou at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem / German

From: Nicholas E. Singh-Miller <nedward at MIT.EDU>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Thu, November 19, 2009 9:52:27 PM
Subject: Re: [Pw_forum] ee potential

Hi Ali,

> vloc1.dat
> vloc2.dat

It looks like these are the realspace ionic potentials used to calculate 
the correction.  Thus, 1 and 2 would be the two atom types in your 
system.  They are printed radially where the first column is r, the second 
is the psedo-potential, and the thrid is a gaussian approximation of the 
pseudo potential.  As far as I can tell, these were just printed for 
testing and verifying.  You probably will not have much use for them.

> vcorrz.dat

My version (older) does not print this, but again it was probably for 
testing and is likely the corrective potential averaged to the z axis.

hope that helps,


Nicholas E. Singh-Miller
Prof. Marzari Group (quasiamore.mit.edu)
Materials Science and Engineering
Massachusetts Institute of Technology
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