WANNIER FUNCTIONS

vincenzo verdolino vincenzo.... at gmail.com
Tue May 7 13:00:16 CEST 2013


Dear all,

I am dealing with localized Wannier functions. In particular I am using 
these as unperturbed electronic wave functions for density functional 
perturbation theory calculation. It is not important to focus on this. My 
issue is related to generating Wannier functions in cp2k at the 
Hartree-Fock level and export those in a plane wave electronic structure 
program such as CPMD. I was wondering if there is any easy way to do that. 
My second question is about an alternative way which I realized to be 
nontrivial: instead of exporting the Wannier functions from cp2k one option 
could be to take the wave function coefficients optimized at the end of the 
SCF section and give those to CPMD which will calculate Wanniers from 
these.The crucial point would be that the two codes (full plane waves one 
and mixed Gaussian and PW the other) are not dealing with the same wave 
function formalism  (sorry for the weak description). Are you aware of the 
routines that transform in cp2k the mixed Gaussian PW and total PW 
formalism?

Thanks to all of you in advance

Vincenzo 
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