[Pw_forum] question about constrained magnetization
Gabriele Sclauzero
sclauzer at sissa.it
Thu Dec 10 09:02:57 CET 2009
Cyrille Barreteau wrote:
> Dear Gabriele
>
> The last solution that you provided seems to be the most adapted to my
> problem.
> The choice of the initial moment is maybe not the most adapted but this
I think there is a possibility to fix this as well, but I don't know if this solution may
have any bad side effects.
You should move the check on starting magnetization after reading the pseudopotential,
i.e. right after
CALL readpp ()
AND convert from "starting magnetization" to "starting spin polarization" before checking:
!
! ... read pseudopotentials
!
CALL readpp()
!
DO nt = 1, ntyp
!
IF ( starting_magnetization(nt) == sm_not_set ) THEN
starting_magnetization(nt) = 0.0_dp
ELSE
starting_magnetization(nt) = starting_magnetization(nt)/zv(nt)
IF ( starting_magnetization(nt) > 1.0_dp ) THEN
starting_magnetization(nt) = 1.0_dp
ELSE IF ( starting_magnetization(nt) <-1.0_dp ) THEN
starting_magnetization(nt) =-1.0_dp
END IF
END IF
!
END DO
starting_magnetization_ = starting_magnetization
You will also need to include zv from the ions_base module, by substituting
USE ions_base, ONLY : if_pos, ityp, tau, extfor, &
with:
USE ions_base, ONLY : if_pos, ityp, tau, extfor, zv,&
at the beginning of the subroutine iosys.
Regards,
Gabriele
> not a
> very big problem.. thanks for this very quick fix:-)
>
> cyrille
>
--
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| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos, |
| via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511 |
| skype: gurlonotturno |
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