[Pw_forum] too many nodes for 1d1.x code
giannozz at nest.sns.it
Thu Oct 25 23:22:31 CEST 2007
On Oct 25, 2007, at 15:01 , Eyvaz Isaev wrote:
>> config='[Ar] 3d1 4s0 4p0'
> looks strange. For Ti one has to treat semicore states
> (3s^2 3p^6) as valence, too.
it is not needed to explicitly list all valence states, though,
as long as the electronic configuration is a valid one.
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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