[Pw_forum] Wrong Mn Pdos Orbital

[Paolo Giannozzi]

On Jun 15, 2010, at 7:50 , nand wrote:

> When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with  4  
> As atoms in GaAs structure it generates a file named prefix.pdos_#1 
> (Mn)_wfc#5d  when i am expecting
> wfc to be 3d.

wfc#5d does not mean "atomic orbital 5d", but "atomic orbital number  
5, l=2"

   !   projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M 
(l),
   !   where N = atom number , X = atom symbol, M = wfc number,  
l=s,p,d,f
   !   (one file per atomic wavefunction found in the pseudopotential  
file)

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222