On Thu, 2009-02-05 at 22:15 +0100, Andrea Floris wrote: > Dear users, > I would like to have a confirmation: has LSDA (nspin=2) been implemented > in PH/solve_e.f90 (Electric Fields Calculation) in the last version of the > code? In version 3.2 an error occurred, in 4.0.2 the line has been > commented out. Was this comment written just to make the code not > stopping? >
I think nspin=2 is dealt with correctly in solve_e, but to simulate a magnetic insulator with LDSA you need to constrain the magnetization and DFPT with constraints is not implemented yet. Using noncolin=.true. without constraints, instead should work in the CVS version (this is now in a test phase so please report any bug you can find). Andrea > thanks, > Andrea > > --------------- > Dr. Andrea Floris > Institut f"ur Theoretische Physik > Freie Universit"at Berlin > Arnimallee 14 > D-14195 Berlin > Germany > Tel +49-30-838-53029 > Fax +49-30-838-55258 > e-mail: andrea.floris at fu-berlin.de > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34014 Trieste (Italy) e-mail: dalcorso at sissa.it
