[Pw_forum] SCF converges to different total magnetization values.
giannozz at democritos.it
Fri Oct 19 17:48:56 CEST 2012
On Fri, 2012-10-19 at 11:58 +0200, Yury Vishnevskiy wrote:
> Why is this happening?
hard to say without outputs or reproducible data
> (how is decides that the system is metallic?)
! ... Check: if there is an odd number of electrons, the crystal is a
IF ( lscf .AND. ABS( NINT( nelec / 2.D0 ) - nelec / 2.D0 ) > eps8 &
.AND. .NOT. lgauss .AND. .NOT. ltetra .AND. .NOT.
tfixed_occ ) &
CALL infomsg( 'setup', 'the system is metallic, specify
In this peculiar case, since magnetization is kept fixed, likely
this check is overzealous
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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