Thanks Alberto. I didn't know that cmake builds the utilities by default, very convenient! I was looking in siesta/Util instead of siesta/build/Util
I ran the fat program from siesta 5.0, and I am getting the message: unknown HSX file version [0, 1] but I ran the calculations with the same version of siesta. I tried getting the *.HSX file with both COOP.Write true and Save-HS true in separate calculations and got the same error. Is there another way to get the *.HSX file? ________________________________ From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> on behalf of Alberto Garcia <alber...@icmab.es> Sent: 24 October 2023 03:20 To: siesta-l@uam.es <siesta-l@uam.es> Subject: Re: [SIESTA-L] Siesta fatbands / building utilities in 5.0 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<mailto: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$> (newer), but always get the same thing. Also any advice on building the utilities with siesta 5.0 appreciated too Thanks, Daniel Bennett <fatbands.mpr><graphene.fdf><structure.fdf> -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!QI4qwP-wiDpydqflVwrSkysOntWyR5FS9_AHJq0WaTFZGIQGK6v79-PoUS7xjbU6AHVjNu4GqF977sUH4g$ )
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
