[Pw_forum] PDOS

Karoly Nemeth nemeth at anl.gov
Wed Jan 14 01:48:05 CET 2009


Hi,

I recently calculated PDOS of a system using the pseudopotential file 
Ni.pbe-nd-rrkjus.UPF. The output does not contain any PDOS for 4P of Ni, 
only PDOS for atomic orbitals occupied in the Ni 3d9 4s1
electron configuration (used in the pseudopotential file) are given. Is 
there any way to set up the PROJWFC calculation such that it delivers the 
missing PDOS (for 4P of Ni) as well?
Thanks:

Karoly





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