Dear Boubacar,
The code below worked fine:
calc = Siesta(label='Si',
xc='PBE',
mesh_cutoff=200 * Ry,
energy_shift=0.01 * Ry,
basis_set='DZ',
kpts=[10, 10, 10],
fdf_arguments={'DM.MixingWeight': 0.10,
Hi,
To add bandlines block or any other similar block in ASE-siesta (by adding
the right block name with the proper entries), you may use this example:
I assume that you have attached siesta calculator to calc and we would like
the band structure at [0 0 0], [0.5 0.5 0.5] and [0.5 0 0] k points:
Hi. I want to get band lines with ase-siesta calculator. But there is no
notation or parameter for siesta block BandLines on web page of ase-siesta
calculator. Then I tried
"% block BandLines
...
% endblock BandLines"
"% block BandLines
" ..."
% endblock BandLines"
BandLines("..
