[Pw_forum] problem LDA+U with Cr ( In tabd.f90 )
matteo at umn.edu
Fri May 18 16:59:59 CEST 2007
yes this is exactly what you should do. you should also update
set_hubbard_l.f90 and put Cr in the same group
of Fe and Ni. This is needed so that the code knows that the Hubbard
orbitals of Cr are the d ones (l = 2).
yukihiro_okuno at fujifilm.co.jp wrote:
> Dear PWscf Users.
> I'm now calculating the magnetic system with Cr ion, and
> want to use LDA+U for Cr.
> But the error occurs in the calculation.
> The error says that
> "initial potential from superposition of free atoms"
> from tabd
> pseudo potential not yet inseted.
> I see tabd.f90, and actually certain that occ_loc is not defined for Cr.
> Then, if i want to use Cr with LDA+U, I must add Cr case in
> tabd.f90 with occ_loc=5 ( with Cr occ_loc=5 ? the occupation Cr d
> electron number), and recompile the pw.x ?
> Pw_forum mailing list
> Pw_forum at pwscf.org
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 294 bytes
Desc: not available
More information about the users