about the DOSCAR

Queries about input and output files, running specific calculations, etc.


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linglin

about the DOSCAR

#1 Post by linglin » Wed Mar 18, 2009 12:50 am

I'm wondering how can I distinguish 2pσ and 2pπ DOS?
Last edited by linglin on Wed Mar 18, 2009 12:50 am, edited 1 time in total.
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about the DOSCAR

#2 Post by admin » Wed Mar 18, 2009 9:23 am

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
Last edited by admin on Wed Mar 18, 2009 9:23 am, edited 1 time in total.
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