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. Jamil. __________________________________
Jamil MISSAOUI, PhD Student, Faculty of Sciences of Tunis, University of Manar, Tunis, Tunisie. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140416/8cce2e57/attachment.html
