[Pw_forum] I can't print my bands

[Gabriele Sclauzero]

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... Do you have any suggestion?

With so little information, none. You should try to explain which kind of system you're 
studying and post a sample for the pw.x input file.
First you can try to understand at which point the program hangs, for instance by adding 
some write statements in the bands.f90 subroutines (or use a debugger if you are familiar 
with it).

GS


> 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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>      >
>      >
>      >
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>     --
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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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>     | phone: +39 040 3787 511                          |
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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