[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 ?
Sincerely.
    
    
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