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

yukihiro_okuno at fujifilm.co.jp yukihiro_okuno at fujifilm.co.jp
Fri May 18 13:31:44 CEST 2007

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 ?


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