Hi Daniel,

In Siesta 5.0 the CMake system builds all the utilities by default. If you 
install the package after building they will all be in the 
/path/to/installation/bin
directory, together with the siesta executable itself.  If you do not install, 
they will be in _build/Util/XXXX, where _build stands for the CMake build 
directory and XXXX for the appropriate subdirectory in the Util hierarchy.

The build_all.sh script is a fossil we forgot to remove…

If you used an old version of ‘fat’, the format of the HSX file might have 
changed. Please use the latest version.

  Alberto


  


> On 20 Oct 2023, at 21:56, Daniel Bennett <db...@cantab.ac.uk> wrote:
> 
> Hi all,
> 
> I'm trying to run a simple calculation of the fat bands, using the latest 
> siesta version 5.0. I compiled with cmake and noticed that the build_all.sh 
> script still uses the arch.make file, does anybody know how to build the 
> utilities with 5.0 if using cmake to build siesta?
> 
> Anyway, I'm using an older version of siesta util/COOP/fat. Attached is a 
> simple example of graphene, I'm trying to get the fatbands for the p_z 
> orbitals. I run
> 
> ln -s Graphene.bands.WFSX Graphene.WFSX
> /path/to/util/COOP/fat fatbands
> 
> And the output is
> 
> Reading wf file: Graphene.WFSX
>  Minimum/Maximum number of wfs per k-point:    26   26
> Min_eigval, max_eigval on WFS file:     -23.7976    191.4211
> Min_eigval, max_eigval in band set :     -23.7976    191.4211
> Band set used: (min, max):   1  26
>  Graphene.HSX nnao, no_s, nspin, nh:           1           0           0      
>      0
> nnao, no_s...
> 
> It seems to stop short of writing the EIGFAT files.
> 
> Can anyone advise? I tried following both this 
> <https://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Structuralproperties/Fatbands-SrTiO3/Exercise-Fatbands-SrTiO3.pdf>
>  (old) and this 
> <https://urldefense.com/v3/__https://docs.siesta-project.org/projects/siesta/en/school-2021/tutorials/advanced-analysis/fatbands/index.html__;!!D9dNQwwGXtA!TYstP5a46p6MCs73BudAIltCxnBcKjKEkEXTOmNfVFATwQ94a2mXAZNCCbVw5Jj-Cc_cCWGH0XrdG8IF$>
>  (newer), but always get the same thing. Also any advice on building the 
> utilities with siesta 5.0 appreciated too
> 
> Thanks,
> 
> Daniel Bennett
> <fatbands.mpr><graphene.fdf><structure.fdf>
> -- 
> SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
> H2020 MaX Centre of Excellence 
> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!QI4qwP-wiDpydqflVwrSkysOntWyR5FS9_AHJq0WaTFZGIQGK6v79-PoUS7xjbU6AHVjNu4GqF977sUH4g$
>  
> <https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!QI4qwP-wiDpydqflVwrSkysOntWyR5FS9_AHJq0WaTFZGIQGK6v79-PoUS7xjbU6AHVjNu4GqF977sUH4g$>
>  )

-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

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