[Pw_forum] I can't print my bands

[Pieremanuele Canepa]

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... Do you have any suggestion?
Cheers, Piero

On Tue, Mar 24, 2009 at 7:54 AM, Gabriele Sclauzero <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/> 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                         |
> | 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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