Hi Daniel, Could you open an issue on our gitlab repository with an associated test? That would be immensely helpful! Thanks!
Den ons. 25. okt. 2023 kl. 22.00 skrev Daniel Bennett <db...@cantab.ac.uk>: > 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> 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 (old) and this (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 > (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!VUsPavKDODI2izsA1Li8LOL6jalW7ePRdUbhVlnIzXYrV6f1JwhT6aNEyXuUSZZ2Ymy1AyvJ07NwtVOmPw$ > ) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
