[Pw_forum] The occupation of orbitals.
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.
Faculty of Sciences of Tunis,
University of Manar,
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