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

[Paolo Giannozzi]

On Nov 7, 2012, at 6:48 , Simon Zapalowicz wrote:

> I used projwfc.x , and I noticed that the orbital contributions  
> have all positive values.

they are square moduli of the coefficients

> Is there a possibility to see the signs +/-, which would correspond  
> to bonding/antibonding orbitals?

I think you have to look into code "PP?src/projwfc.f90" and modify  
it. Have a look at function
"projwave", where array proj is filled. The case without  
symmetrization (lsym=.false.) should
be straightforward.

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