Are you sure, the compound is a real antiferromagnet ?
This means you have a 2 Fe (Cu) atoms, which are chemically equivalent
and have the same crystallographic site. Only when magnetism is
considered, the equivalent positions split into two different ones.
In the runsp calculation these two
of the external electric field suitable for
monoatomic slab structures including
spin-orbit coupling interaction?
Many thanks,
Martin Gmitra
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Most likely this is a symmetry problem.
One cannot put the graphene sheet at an arbitrary z-position. Remember,
adding an E-field means that we change the Coulomb-potential.
In order to keep periodicity, we use a zig-zag potential and of course
it does NOT make sense to put an atom at the
Dear wien2k users,
Could you guide me what is the correct way of calculating band
structure for exact exchange/hybrid functionals?
I've tried the following:
1. x lapw1 -band -up -orb
and
2. x lapw1 -band -up
Of course, the results were completely different. Also, if the second
variant is correct
Dear Wien users,
I am trying to calculate the Hubbard U for Ir using the Madsen and
Novak instructions, so I have to put 7 5d electrons into the core, to I
modify the case.inc files:
15 0.00 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
...
5,-1,2 ( N,KAPPA,OCCUP)
to
17 1.00
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