[Pw_forum] I can't print my bands

[Gabriele Sclauzero]

Pieremanuele Canepa wrote:
> no there is nothing! This thing is driving me crazy!!!

Are you getting crazy for so little? ...

Anyway I tried with 4.1-CVS version and it seems to work in parallel (at least gives the 
bands in filband, I don't know if they've been order correclty), so it should also in a 
serial calculation. I don't see any reason for it not to be working in 4.0.x.
Try the CVS version (you can download a snapshot from www.qe-forge.org or through CVS).

GS

> 
> On Tue, Mar 24, 2009 at 1:57 PM, Gabriele Sclauzero <sclauzer at sissa.it 
> <mailto:sclauzer at sissa.it>> wrote:
> 
> 
> 
>     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>
>      > <mailto: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>
>      >     <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
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>      > --
>      > Pieremanuele Canepa
>      > Room 230
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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>              
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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