[CP2K:4417] WANNIER FUNCTIONS
vincenzo.... at gmail.com
Tue May 7 14:06:34 CEST 2013
good question. What I really need, for reasons that I'm not gonna go
through, I need pure Hartree-Fock wanniers
In CPMD they do have an HF routine but I didn't really understand if it's a
pure HF because it's under the DFT section
On Tue, May 7, 2013 at 1:58 PM, Pietro Vidossich <vi... at klingon.uab.es>wrote:
> Hello Vincenzo,
> one question: why not computing Wannier functions directly with CPMD?
> *On Tue, 07 May 2013 04:00:16 -0700 (PDT), vincenzo verdolino wrote*
> > 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
> > Thanks to all of you in advance
> > Vincenzo
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