[Pw_forum] problem LDA+U with Cr ( In tabd.f90 )

Matteo Cococcioni matteo at umn.edu
Fri May 18 16:59:59 CEST 2007

Dear Yukihiro,

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 ?
> Sincerely.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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