[Pw_forum] How to calculate orbital coefficient in QE?

[Giuseppe Mattioli]

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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