[Pw_forum] multiplicity in lsda calculation
Massimiliano Bonomi
massimiliano.bonomi at mi.infn.it
Wed Feb 23 11:59:23 CET 2005
Dear users,
I'm doing a lsda calculation with a gold cluster of 8 atoms using both
CPMD and espresso 2.1.2 package.
With the first one I can specify the multiplicity of the state
(singolet, triplet...), but it's very slow in reaching convergence.
How can i specify the multiplicity with pwscf (which is much faster)??
Thanks in advance.
--
Massimiliano Bonomi
Dipartimento di Fisica, Università degli Studi di Milano
via Celoria, 16 - 20133 Milano, Italy
Ph. +39 02 50317 717
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