[Pw_forum] ee potential

Nicholas E. Singh-Miller nedward at MIT.EDU
Thu Nov 19 21:52:27 CET 2009

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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