Hi to all,
Will anybody please guide me how to define LatticeConstant, %block
LatticeVectors, %block AtomicCoordinatesAndAtomicSpecies, %block BandLines for
Body centred tetragonal structure.
Thanks in advance.
Nidhi
-
From Chandigarh to Chennai - find
Nidhi,
If you need 4f in the valence as semicore, then your line should have
something like
n=4 3 2
4f, double-zeta. Of course the number of zetas can vary, as well as the
number of polarization functions. What is the electronic configuration of
your Sm pseudo?
Marcos
Vous avez écrit / You
Hi to all,
Dear users, as we know the valence configuration of Sm is 4f6,6s2. In order to
combine it with chalcogenides it is necessary to make the net ionic charge of
Sm to 2, means we have to consider the 4f6 in the core. When we define the PAO
basis set as
%block PAO.Basis
Sm 2
You mix up several things; I doubt it will help to resolve your problems
but let us address them one by one.
Sm valence configuration. 4f states are quite localized and
probably (in reality, not in DFT the calculation) are not any near
to the band gap. If you include them in valence states and in
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