Dear vasp users..
I have done a noncollinear calculation and got PROCAR file. I am interested in seeing the d-orbital occupancies for my transiton metal systems.
In the PROCAR file I see for each band there are 5 sets of data for a 50 atom calculation. ..and below each set the total value is written. I havent set any othr tag except the noncolliear tags and NPAR=1 tag. Could anybody please clarify on how to analyse the PROCAR file?? What are the different sets of data coming under each band? and if I want to see how electrons are getting filled in different orbitals what is the exact prescription?
thanks in advacne
Asa
PROCAR file
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asaaravindh
PROCAR file
Last edited by asaaravindh on Wed Apr 21, 2010 9:41 am, edited 1 time in total.
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support_vasp
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Re: PROCAR file
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