[Pw_forum] I can't print my bands

[Gabriele Sclauzero]

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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-- 


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