[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

More information about the users mailing list