[Pw_forum] LDA+U and noncollinear spin

Stefano de Gironcoli degironc at sissa.it
Thu May 19 09:39:10 CEST 2005

unfortunately not.

The two features have been developped independently and their joint use
is currently unsafe (nobody thought about it so far).
The easy  thing is to add an error message that stops the code when one asks
to use them toghether (it will be added in the CVS version).
The difficult one is to work out what LDA+U should be in the non-collinear
case.... any help is welcome for that.

Stefano de Gironcoli

Damian A Scherlis Perel wrote:

> Dear all,
> is the LDA+U method operational for noncollinear
> spin calculations in espresso-2.1.3 ?
> I thought it is because the subroutine PWNC/vhpsi.f90 has
> been modified with respect to PW/vhpsi.f90, but
> in my trial runs the code crashes with the message
>Atomic wfc used for LDA+U Projector are NOT orthogonalized
> Any help will be greatly appreciated.
> Thanks!
>                       damian
> ------------------------
> Damian Scherlis
> Department of Materials Science & Engineering
> Massachusetts Institute of Technology
> damians at mit.edu
> 617 253 6026
>Pw_forum mailing list
>Pw_forum at pwscf.org

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