WANNIER FUNCTIONS

[vincenzo verdolino]

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 

[Pietro Vidossich]

Hello Vincenzo,

one question: why not computing Wannier functions directly with CPMD?

 pietro

On Tue, 07 May 2013 04:00:16 -0700 (PDT), vincenzo verdolino wrote

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[Vincenzo Verdolino]

Hi Pietro,

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