[Pw_forum] I can't print my bands

[pc229 at kent.ac.uk]

yes I found them. Thanks a lot 

----- Original Message -----
From: Gabriele Sclauzero <sclauzer at sissa.it>
Date: Tuesday, March 24, 2009 1:57 pm
Subject: Re: [Pw_forum] I can't print my bands
To: PWSCF Forum <pw_forum at pwscf.org>

> 
> 
> Pieremanuele Canepa wrote:
> > 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:
> >   Program POST-PROC v.4.0.4  starts ...
> >      Today is 24Mar2009 at 10:55:52
> > It seems that nothing works... 
> 
> Why do you think that nothing works? I think that in the serial 
> version without symmetry 
> analysis this is the only output given by bands.x on stdout.
> You should find your bands in the filband file. Is it there?
> 
> GS
> 
> > Do you have any suggestion?
> > Cheers, Piero
> > 
> > On Tue, Mar 24, 2009 at 7:54 AM, Gabriele Sclauzero 
> <sclauzer at sissa.it 
> > <mailto:sclauzer at sissa.it>> wrote:
> > 
> > 
> > 
> >     Pieremanuele Canepa wrote:
> >      > Dear all,
> >      > I am attempting  to 
> figure out how to print out a bands graph of
> >     my AFM
> >      > hematite.
> >      > Then I prepared the file 
> band.in <http://band.in>
> >     <http://band.in/> as explained in
> >      > /Doc/INPUT_Band
> >      > and I attached it down here
> >      > &INPUTPP
> >      > prefix='band_BLYP',
> >      > outdir='/home/pc229/backup/
> >      > 
> Counts/PWscf/Fe2O3_bulk/PWSCF/Fe2O3_bulk/opt_bulk_BLYP/',>      > filband='band_BLYP.out',
> >      > /
> >      >
> >      > if try to run it using 
> bands.x  I will get in my output file the
> >      > following error:
> >      >  Program POST-PROC 
> v.4.0.4  starts ...
> >      >      
> Today is 23Mar2009 at 18:56:50
> >      >
> >      >
> >      
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%>      >      from bands : error #         1
> >      >      
> The bands code with constrained magnetization has not been
> >     tested
> >      >
> >      
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%>      >
> >      >      
> stopping ...
> > 
> >     You are trying to use bands.x with a 
> feature that has not been
> >     tested (as the message
> >     says). If you trust what you are 
> doing, you can simply comment the
> >     corresponding call to
> >     errore subroutine in bands.f90 and 
> recompile. You may want to test
> >     it before doing serious
> >     calculations.
> > 
> >     If you simply need it to extract the 
> eigenvalues from a scf/nscf
> >     pw.x calculations (using
> >     no_overlap=.TRUE.) I think it should 
> be safe, but if you need it to
> >     reorder bands or do a
> >     symmetry analysis of bands 
> (lsym=.TRUE.) you should be careful and
> >     double-check results.
> > 
> >     Cheers
> > 
> >     GS
> > 
> > 
> > 
> >      >
> >      > So, what I am suppose to do 
> ?  How can I print my bands??
> >      > Thank you, Piero
> >      >
> >      > --
> >      > Pieremanuele Canepa
> >      > Room 230
> >      > School of Physical Sciences, 
> Ingram Building,
> >      > University of Kent, 
> Canterbury, Kent,
> >      > CT2 7NH
> >      > United Kingdom
> >      > -------------------------------
> -------------------------
> >      >
> >      >
> >      >
> >     ---------------------------------------
> ---------------------------------
> >      >
> >      > 
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> >     --
> > 
> > 
> >     o -------------------------------------
> ----------- o
> >     | Gabriele Sclauzero, PhD 
> Student                  |
> >     | c/o:   SISSA & CNR-INFM 
> Democritos,              |
> >     
> |        via Beirut 2-4, 
> 34014 Trieste (Italy)     |
> >     | email: sclauzer at sissa.it 
> <mailto:sclauzer at sissa.it>              
> >               |
> >     | phone: +39 040 3787 
> 511                          |
> >     | skype: 
> gurlonotturno                             |
> >     o -------------------------------------
> ----------- o
> >     
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> > 
> > 
> > 
> > -- 
> > Pieremanuele Canepa
> > Room 230
> > School of Physical Sciences, Ingram Building,
> > University of Kent, Canterbury, Kent,
> > CT2 7NH
> > United Kingdom
> > -----------------------------------------------------------
> > 
> > 
> > ---------------------------------------------------------------
> ---------
> > 
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> 
> -- 
> 
> 
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD 
> Student                  |
> | c/o:   SISSA & CNR-INFM 
> Democritos,              |
> |        via Beirut 2-4, 
> 34014 Trieste (Italy)     |
> | email: 
> sclauzer at sissa.it                         |
> | phone: +39 040 3787 
> 511                          |
> | skype: 
> gurlonotturno                             |
> o ------------------------------------------------ o
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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> 

---
Pieremanuele Canepa
Room 230
School of Physical Sciences, Ingram Building, 
University of Kent, Canterbury, Kent, 
CT2 7NH
United Kingdom


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