Hi,

(1) I am running some calculations on bulk MoS2 with adf/band 2005.01 and
     I want to do a pbe calculation. I specify
xc
 xonly
 gga always PBEx PBEc
end

this seems to have no affect on the construction of fragments, SCF
procedure and so on...
I end up with formation energies which are the same as if xc block was
ommitted
(ie. default lda calculation) . On the other hand, if I say
xc
 gga always becke perdew
end
everything works as it should - I get gga results. Is pbe functional
works in band?

(2) My other question is how do I set up multiplicity of a system in Band?
Right now I just need to do calculation on Mo atom with different
multiplicities 7 , 5 ...
with band in supercell geometry but in principle I would like to treat
systems with
<S^2> other than one. I went through all the documentation for band and
but could not find
a suitable keyword which sets <S^2>. Does it exist?

Regards,
Eugene Kadantsev
Received on 2005-11-08 20:44:10