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about the DOSCAR
Posted: Wed Mar 18, 2009 12:50 am
by linglin
I'm wondering how can I distinguish 2pσ and 2pπ DOS?
about the DOSCAR
Posted: Wed Mar 18, 2009 9:23 am
by admin
you can check the p-character (x,y,z) of the states which contribute to a certain peak (form PROCAR or from the partial local dos) and consider whether these states are involved in σ or π (anti)bonding