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
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.