How to plot energy spectrum of valence electrons ?

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prithwish · #1 Post by **prithwish** » Mon Jan 12, 2009 5:33 am

Hi,
I want to plot energy spectrum of valence electrons and their density at a fixed lattice constant. How to do that with VASP ?

Prithwish

forsdan · #2 Post by **forsdan** » Mon Jan 12, 2009 9:19 am

The total density-of-states is written by default to the DOSCAR-file. To obtain the lm- and site-projected density of states you'll need to add the LORBIT-tag to the INCAR-file together with the RWIGS-tag if necessary. Please have a look at:

http://cms.mpi.univie.ac.at/vasp/vasp/node129.html

To visualize the DOSCAR you can for example use p4vasp or just simple write a small script (in a program of your choice) that reads the file and then plots it.

Best regards,
/Dan Fors