[Pw_forum] The occupation of orbitals.

MISSAOUI Jamil missaouijamil at yahoo.co.uk
Wed Apr 16 15:05:38 CEST 2014

Dear PW users,I'm trying to calculate the occupations of each orbitals in my system (to determine the corresponding electronic configuration). My question is: How can i use the output file of PDOS for a given atom and a given orbital, to integrate the  states for this orbital between two a given energies (adjacent to the Fermi level) in order to get the numbers of electrons or holes in this interval of energy.
Best Regard.

PhD Student,

Faculty of Sciences of Tunis,
University of Manar,
Tunis, Tunisie.
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