[Pw_forum] How to ouput Eigenfunction/Eigenvectors in band calculations

[Simon Zapalowicz]

Thank you very much for you reply.
I used projwfc.x , and I noticed that the orbital contributions have all
positive values. Is the a possibility to see the signs +/-, which would
correspond to bonding/antibonding orbitals?

s.z

---------- Forwarded message ----------
From: Paolo Giannozzi <giannozz at democritos.it>
Date: Mon, Nov 5, 2012 at 4:24 PM
Subject: Re: [Pw_forum] How to ouput Eigenfunction/Eigenvectors in band
calculations
To: PWSCF Forum <pw_forum at pwscf.org>


On Mon, 2012-11-05 at 13:55 +0800, Simon Zapalowicz wrote:

> When calculating band structures, is there a way to output the
> eigenvectors at each k-point, which should describe the orbital
> contributions (s,p,d) of each element?

if you need the orbital contribution, you can use the projwfc.x
code. If you want to have a look at eigenvectros, the easiest
path is likely to modify one of the many post-processing codes
that read the data file and eigenvectors

P.
--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy


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