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Density of states problem

Posted: Mon Aug 15, 2011 7:22 pm
by leostorm10
Dear vasp users, I want to calculate spin polarized density of states for a double perovskite compound using vasp. I already calculated using LMTO. But now when I am calculating the density of states in vasp I am not getting any states after 2eV energy. But I have seen that I must get density of states after 2ev energy. Could anyone suggest please what may be the reason. Thanks in advance.

Density of states problem

Posted: Tue Aug 16, 2011 1:04 am
by Danny
those probably are empty states, aren't they?
In that case: VASP chooses a number of bands automatically to accomodate the system (i.e. a number of bands which should be sufficient to allocate all electrons present--> ground state calculations :-) )
If you want higher values in your dos you manually need to extend the number of bands (NBANDS) and the dos region (cf manual for the correct parameter)

Danny

Density of states problem

Posted: Tue Aug 16, 2011 8:08 pm
by leostorm10
Thank you very much Danny for your suggestion. I increased NBANDS in the 'INCAR' and after that by plotting density of states I have got the density of states upto 5eV energy that I was not getting previously.Thanks again.