Hi, I posted this on the siesta mailing list, but I don’t think it went through (maybe because of attachments?):
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
graphene.fdf (2.9 KB)
structure.fdf (562 Bytes)
fatbands.mpr (32 Bytes)