[Pw_forum] LDA_U, species not in the list

[Matteo Cococcioni]

Dear Vi,

with this little information nobody can help you. please provide the lines
you added in the two routines. also
provide the name of the pseudopotential you used or specified the electronic
configuration they were built on.
maybe in set_hubbard_l you specified a value for l that the specific PP does
not contain. or something like this.

regards,

Matteo



On Thu, Aug 18, 2011 at 8:25 PM, Vi Vo <vovi47 at yahoo.com> wrote:

> Dear All,
>
> I am doing LDA+U for a compound (YBCO),  which contains Y, Ba.  These 2
> species are not in the list in set_hubbard_I.f90 and tabd.f90.  I added
> these 2 species in these subroutines.  However, when I run, I got the error:
> from offset_atom_wfc : error #         2
>      wrong offset
>
> I appreciate if you could let me know if I need to modify something else in
> other subroutines and what should I change?
>
> Thank you very much,
>
> Vi
> University of Houston
>
>
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-- 
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
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