[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
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Looking into the code, I realized that this happens in spin-polarized calculations also if 
your treating your system as an insulator (which is dealt fixing the number of up and down 
electrons, thus the total magnetization). Actually I don't know if the bands program can 
be applied safely, but in alternative you can always use occupations='smearing' and 
specify a very small degauss (and also remember to turn on magnetization using 
starting_magnetization keyword, if your system is actually magnetic).

GS

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


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| Gabriele Sclauzero, PhD Student                  |
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