I tried to do as you suggested me (removing the call to the subroutine and recompiling), what I get if I try to run it is:<br> Program POST-PROC v.4.0.4 starts ...<br> Today is 24Mar2009 at 10:55:52<br>It seems that nothing works... Do you have any suggestion? <br>
Cheers, Piero<br><br><div class="gmail_quote">On Tue, Mar 24, 2009 at 7:54 AM, 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;">
<div class="im"><br>
<br>
Pieremanuele Canepa wrote:<br>
> Dear all,<br>
> I am attempting to figure out how to print out a bands graph of my AFM<br>
> hematite.<br>
</div>> Then I prepared the file <a href="http://band.in" target="_blank">band.in</a> <<a href="http://band.in/" target="_blank">http://band.in/</a>> as explained in<br>
<div class="im">> /Doc/INPUT_Band<br>
> and I attached it down here<br>
> &INPUTPP<br>
> prefix='band_BLYP',<br>
> outdir='/home/pc229/backup/<br>
> Counts/PWscf/Fe2O3_bulk/PWSCF/Fe2O3_bulk/opt_bulk_BLYP/',<br>
> filband='band_BLYP.out',<br>
> /<br>
><br>
> if try to run it using bands.x I will get in my output file the<br>
> following error:<br>
> Program POST-PROC v.4.0.4 starts ...<br>
> Today is 23Mar2009 at 18:56:50<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> from bands : error # 1<br>
> The bands code with constrained magnetization has not been tested<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> stopping ...<br>
<br>
</div>You are trying to use bands.x with a feature that has not been tested (as the message<br>
says). If you trust what you are doing, you can simply comment the corresponding call to<br>
errore subroutine in bands.f90 and recompile. You may want to test it before doing serious<br>
calculations.<br>
<br>
If you simply need it to extract the eigenvalues from a scf/nscf pw.x calculations (using<br>
no_overlap=.TRUE.) I think it should be safe, but if you need it to reorder bands or do a<br>
symmetry analysis of bands (lsym=.TRUE.) you should be careful and double-check results.<br>
<br>
Cheers<br>
<br>
GS<br>
<div class="im"><br>
<br>
<br>
><br>
> So, what I am suppose to do ? How can I print my bands??<br>
> Thank you, Piero<br>
><br>
> --<br>
> Pieremanuele Canepa<br>
> Room 230<br>
> School of Physical Sciences, Ingram Building,<br>
> University of Kent, Canterbury, Kent,<br>
> CT2 7NH<br>
> United Kingdom<br>
> --------------------------------------------------------<br>
><br>
><br>
</div>> ------------------------------------------------------------------------<br>
><br>
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<br>
--<br>
<br>
<br>
o ------------------------------------------------ o<br>
| 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>
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</blockquote></div><br><br clear="all"><br>-- <br>Pieremanuele Canepa<br>Room 230<br>School of Physical Sciences, Ingram Building,<br>University of Kent, Canterbury, Kent,<br>CT2 7NH<br>United Kingdom<br>-----------------------------------------------------------<br>
<br>