Dear Gabriele,<br><br>can i find somewhere in the web more informations on how to use plotproj.x ?<br>foe example what is "filename1" in PW language?<br><br>thank you.<br><br>G.<br><br><div class="gmail_quote">On Thu, Mar 4, 2010 at 6:06 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Something like this?<br>
<br>
PROGRAM plotproj<br>
!<br>
! This small program is used to select the band eigenvalues whose<br>
! wavefunctions projected on atomic wavefunctions have projections larger<br>
! than a given threshold. It requires two input files. The first is a<br>
! file with the band eigenvalues, written in the output of pw.x.<br>
! The input file with the bands has the following format:<br>
! nbnd, nks ! number of bands, number of k points<br>
! --- blank line<br>
! kvector coordinates<br>
! --- blank line<br>
! bands eigenvalues<br>
! ...<br>
! --- blank line<br>
! kvector coordinates<br>
! --- blank line<br>
! bands eigenvalues<br>
! ...<br>
!<br>
! The second file is written by the projwfc.x program with the option<br>
! lsym=.false.<br>
!<br>
! The input of this program is:<br>
! filename ! name of the file with the band eigenvalues<br>
! filename1 ! name of the file with the projections<br>
! fileout ! name of the output file where the bands are written<br>
! threshold ! see below<br>
! ncri ! number of criterions for selecting the bands<br>
! for each criterion<br>
! first_atomic_wfc, last_atomic_wfc ! the band is selected if the<br>
! sum of the projections on<br>
! the atomic wavefunctions between<br>
! first_atomic_wfc and<br>
! last_atomic_wfc is larger than<br>
! threshold. The sum is done on<br>
! all criterions.<br>
!<br>
#include "f_defs.h"<br>
<br>
It is the plotproj.x utility in the PP directory. I never used it actually, since at the<br>
time I needed this kind of thing this utility was not included in the QE distro and I made<br>
something similar by my own, so I cannot tell you how this works.<br>
<br>
<br>
GS<br>
<div><div></div><div class="h5"><br>
<br>
Duy Le wrote:<br>
> Dear all,<br>
><br>
> Is there a way (already implemented) to do site-lm decomposed band<br>
> structure? I want to know characters of bands and also which atoms<br>
> contribute to those bands.<br>
><br>
> Best regards,<br>
><br>
> --------------------------------------------------<br>
> Duy Le<br>
> PhD Student<br>
> Department of Physics<br>
> University of Central Florida.<br>
><br>
> "Men don't need hand to do things"<br>
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<br>
</div></div>--<br>
<br>
<br>
o ------------------------------------------------ o<br>
<font color="#888888">| Gabriele Sclauzero, PhD Student |<br>
| c/o: SISSA & CNR-INFM Democritos, |<br>
| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>
| phone: +39 040 3787 511 |<br>
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