[Pw_forum] How to read two wave-functions in one program?

[xuhui luo]

Dear Prefessor Giannozzi,

Thanks for your suggestions. Now we am thinking how to save
wavefunctions in real space. The two possible way as I know are the
tight-binding method and wannier functional method. We already tried
the tight-binding method. But the projection onto atomic orbitals
sometimes behaves badly. Again I come here to ask for help from
PWscf-experts. Can you (or anyone) tell me the best way to save
wavefunction psi(ik, iband, ispin) on a grid of real space. Thanks in
advance!

Best,

Xuhui

University of Illinois at Chicago

> On Mar 16, 2011, at 1:11 , xuhui luo wrote:
>>
>> But what I would like to do is to taking inner product of (n,k)
>> from one structure and (n',k') from another perturbed structure.
>> Thus I need to read two set of wavefunction at the same time.
>> Do you have suggestions to deal with this situation?
>
>>
>
> save wavefunctions in real space. It will be much easier:
> no problems with ordering of k+G vectors
>
> 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