Hi.
I want to calculate bandstructure of a small cluster in a supercell. After i optimized it, I run a self-consistent calculation with ICHARGE=2 at gamma point only. Then with ICHARGE=11and 10 k-points, I run a non-selfconsistent calculation to get the bandstructure. After that, I viewed the bandstructure with p4vasp. I viewed band and dos together. The bandstructure looks ok but there were only a few peaks for dos. As I know, each line in bandstructure represents each peak of DOS.
Also, my teammate obtained only a single peak of DOS for cluster calculation. What should be the mistake we made?
Thanks.
DOS of cluster
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jialy_25
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DOS of cluster
Last edited by jialy_25 on Tue Aug 15, 2006 2:39 am, edited 1 time in total.
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admin
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DOS of cluster
Is the cluser a free luster or some cluster adsorbed on a surface? Free clusters are like (more or less large) molecules: they have a discrete spectrum, not a DOS. for free clusters, use the Gamma point only, ISMEAR=0 (Gaussian) , and plot the line spectrum.
Last edited by admin on Thu Aug 24, 2006 2:03 pm, edited 1 time in total.