Emma,
the suggestions done by Alexander on your problems seem very reasonable.
I'd address some more points.
1. In the pseudopot generation, you use
Co 3s2 3p6 3d7
i.e. for the Co2+ case,
and the basis functions 3s(SZ) 3p(SZ) 3d(DZ) 4s(DZ) 4p(SZ)
I wonder if you really need 3s, 3p as valence
Emma,
first of all, to be sure about your coordinates, just draw crystal using
your .xv file generated by SIESTA. Use, for example, Andrei's tool
siesta2xcrysden (see in folder /Util/Contrib/APostnikov that comes with
SIESTA 2) and www.xcrysden.org to visualize it. f by repeating your unit
cel
Andrei
Thanks for taking the time to respond to my email.
I must apologise for a couple of typos in my email to you. First off, I
meant to say that CoI2 crystallizes in P-3m1 (space group 164) rather than
P3-m1. My coordinates should have read:
Co0 0 0
I 1/3 2/3 0.25
I
Emma:
at first sight, your problem is due to inconsistency
in the lattice vectors and atomic coordinates.
You can define the vectors in hexagonal structure
in many ways, starting with
LatticeConstant 3.985 Ang
and then
%block LatticeParamet
Dear SIESTA Users,
I am trying to perform calculations on bulk CoI2 (cobalt diiodide) which
has the Cd(OH)2/CdI2-type structure (P3-m1 space group).
It is a hexagonal close pack (HCP) with the ABAB... structure. I have
performed many calculations on fcc, bcc and cubic structures, but I cannot
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