[Pw_forum] How to calculate orbital coefficient in QE?

[reza vatan]

Dear Guiseppe,

Thank you so much for your reply. It worked.

Best,
Reza

On Sat, Jul 25, 2015 at 7:10 AM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Reza
>
> Please add always your scientific affiliation beside your name to your
> posts to this forum.
>
> Regarding your question, a single Kohn-Sham orbital corresponds to
> each eigenvalue. If you want to know the projection of the KS orbitals
> on the lowdin atomic-centered basis set (i.e., the atomic
> contributions to all the KS orbitals) you should post-process your
> pw.x calculation by using projwfc.x (see the corresponding manual for
> details).
>
> HTH
>
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting reza vatan <rezavatan64 at gmail.com>:
>
> > Dear all,
> >
> > When I run PWSCF for a system, QE just gives me the eigenvalues for each
> k
> > point but not the orbital (or wavefunction) coefficients of those
> > eigenvalues. I used the "wf_collect=.true." in my input file (attached
> > file) but still no wavefuction coefficient. Does anyone here know how I
> can
> > get the coefficients?
> >
> > Thanks in advances.
> >
> > Best,
> > Reza.
>
>
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>     Giuseppe Mattioli
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