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Orbital symmetry in band structure
Posted: Wed Apr 15, 2009 7:00 am
by physicalattraction
If I have a band structure calculation, how can I for each (k,E)-point assign the orbital symmetry of that "electron", i.e. the overlap with the s-, p- and d-orbitals?
Orbital symmetry in band structure
Posted: Thu Apr 23, 2009 7:06 am
by giacomo giorgi
I have the same doubt....
Orbital symmetry in band structure
Posted: Fri Apr 24, 2009 5:02 am
by hra
Any projections you can imagine are printed in the PROCAR