Density of states problem

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


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
leostorm10
Newbie
Newbie
Posts: 20
Joined: Thu Feb 18, 2010 6:07 am

Density of states problem

#1 Post by leostorm10 » Mon Aug 15, 2011 7:22 pm

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.
Last edited by leostorm10 on Mon Aug 15, 2011 7:22 pm, edited 1 time in total.

Danny
Full Member
Full Member
Posts: 201
Joined: Thu Nov 02, 2006 4:35 pm
License Nr.: 5-532
Location: Ghent, Belgium
Contact:

Density of states problem

#2 Post by Danny » Tue Aug 16, 2011 1:04 am

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
Last edited by Danny on Tue Aug 16, 2011 1:04 am, edited 1 time in total.

leostorm10
Newbie
Newbie
Posts: 20
Joined: Thu Feb 18, 2010 6:07 am

Density of states problem

#3 Post by leostorm10 » Tue Aug 16, 2011 8:08 pm

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.
Last edited by leostorm10 on Tue Aug 16, 2011 8:08 pm, edited 1 time in total.

Post Reply