[Pw_forum] nspin=2/Band structure

[Gabriele Sclauzero]

nazari at iasbs.ac.ir wrote:
> 
> 
> 
>  Dear  Gabriele Sclauzero,
> 
>  Sorry for forgetting my name.
> 
>  You are wright but when I run spin polarized calculation along with
> 
>  occupation=fixed or tetrahedra for calculating bands.x after nscf
> 
>  calculation  the program stops with this error:
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from bands : error #         1
>      The bands code with constrained magnetization has not been tested
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 From this output it seems like you're constraining magnetization, through the keyword

constrained_magnetization

As the error message says, the bands program has not been tested in this case, but you may 
want to try it anyway (at your risk: simply remove the corresponding call to errore 
subroutine in the PP/bands.f90 source file and recompile) and eventually report/fix bugs, 
if any.

If you're NOT using constrained_magnetization, then it should work smoothly, if it is not 
the case please send input and output files.

If using tethraedra, you should be careful, maybe some parts of the postprocessing codes 
do not support this option (though I'm not sure).

Regards

GS


> 
>  Would you please let me know what is the problem?
> 
>  Regards
>  Fariba Nazari
>  IASBS
> 
> 
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-- 


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