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/)
