[Pw_forum] wavefunction difference

[Paolo Giannozzi]

On Nov 9, 2012, at 19:51 , mashiat alaaii wrote:

> I was wondering whether there is a way in QE to calculate the  
> wavefunction
> difference of two structures.

you can use code "pp.x" to produce two files, each containing a selected
wavefunction (\psi^2 actually) for the two structures; then use the same
pp.x code to plot the difference between the two. It works only if  
the two
structures have the same cell and same FFT grid, though.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222