[Pw_forum] calculation of 'local' moments in a scf calculation

[Lorenzo Paulatto]

On Sun, September 13, 2009 16:06, sreekar guddeti wrote:
>  Dear QE users,
>  i performed a scf caculation under LSDA of a supercell containing 32
>  atoms.
>  One cationic site of GaAs host matrix is replaced by Mn. i want to
>  calculate
>  the 'local' moment on Mn atom.


Dear Sreekan,
I think the simplest way to do this kind of analysis is using projwfc.x to
compute projected density of states. It also computes overlaps projection
of crystal wavefunctions on atomic ones, from that you can deduce how much
the spin up and spin down atomic wavefunctions are occupied.

best regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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