band structure

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


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vaspfan
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band structure

#1 Post by vaspfan » Mon Jul 02, 2007 12:44 pm

Dear All,

I am actually trying to calculate the band structure of some actinide compound. As it is known from the VASP manual, the band structure should be recalculated with CHGCAR from the previous run. However, the Fermi energies differ in both the calculations whereas one electron energies are the same, at least at gamma point. Then one can not interpret the band structure properly. Could anyone clarify that situation?

Thank you in advance.
Last edited by vaspfan on Mon Jul 02, 2007 12:44 pm, edited 1 time in total.

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band structure

#2 Post by admin » Sun Jul 08, 2007 7:42 pm

if a different set of k-points is used, the Fermi levels may well differ slightly.
Last edited by admin on Sun Jul 08, 2007 7:42 pm, edited 1 time in total.

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