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
