no there is nothing! This thing is driving me crazy!!!<br><br><div class="gmail_quote">On Tue, Mar 24, 2009 at 1:57 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;"><div class="im"><br>
<br>
Pieremanuele Canepa wrote:<br>
> I tried to do as you suggested me (removing the call to the subroutine<br>
> 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...<br>
<br>
</div>Why do you think that nothing works? I think that in the serial version without symmetry<br>
analysis this is the only output given by bands.x on stdout.<br>
You should find your bands in the filband file. Is it there?<br>
<br>
GS<br>
<div class="im"><br>
> Do you have any suggestion?<br>
> Cheers, Piero<br>
><br>
> On Tue, Mar 24, 2009 at 7:54 AM, Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a><br>
</div><div><div></div><div class="h5">> <mailto:<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>>> wrote:<br>
><br>
><br>
><br>
> Pieremanuele Canepa wrote:<br>
> > Dear all,<br>
> > I am attempting to figure out how to print out a bands graph of<br>
> my AFM<br>
> > hematite.<br>
> > 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>><br>
> <<a href="http://band.in/" target="_blank">http://band.in/</a>> as explained in<br>
> > /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>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> > from bands : error # 1<br>
> > The bands code with constrained magnetization has not been<br>
> tested<br>
> ><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> ><br>
> > stopping ...<br>
><br>
> You are trying to use bands.x with a feature that has not been<br>
> tested (as the message<br>
> says). If you trust what you are doing, you can simply comment the<br>
> corresponding call to<br>
> errore subroutine in bands.f90 and recompile. You may want to test<br>
> it before doing serious<br>
> calculations.<br>
><br>
> If you simply need it to extract the eigenvalues from a scf/nscf<br>
> pw.x calculations (using<br>
> no_overlap=.TRUE.) I think it should be safe, but if you need it to<br>
> reorder bands or do a<br>
> symmetry analysis of bands (lsym=.TRUE.) you should be careful and<br>
> double-check results.<br>
><br>
> Cheers<br>
><br>
> GS<br>
><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>
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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>
</div>> | email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> <mailto:<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>
<div class="im">> |<br>
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><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>
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--<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>
| phone: +39 040 3787 511 |<br>
| skype: gurlonotturno |<br>
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</div></div></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>