hi,
I am trying to calculate the DOS of a Carbon and Oxygen compound. The DOS that I generate by default settings is in the range ~ -24 to 10 eV (Fermi level adjusted to 0) I tried to extend the Range by using EMIN and EMAX, although it generates the data in the DOSCAR file according to the provided range no new DOS appear after and before the one that I get by default settings ie -24 to 10 eV (Fermi level adjusted to 0). I want to look at states beyond 10 eV in the conduction band.
please let me know how can I do it.
DOS
Moderators: Global Moderator, Moderator
-
forsdan
- Sr. Member
- Posts: 339
- Joined: Mon Apr 24, 2006 9:07 am
- License Nr.: 173
- Location: Gothenburg, Sweden
DOS
If you would like to obtain higher states, you will have to increase the number of bands in your calculations (NBANDS). However, 10 eV above the Fermi level is very large so I don't see why you will need it since any relevant changes in the conduction band induced by a change in the system will usually occur rather close to the Fermi level. Besides there are also considerations of how accurate the eigenvalues are for the unfilled bands in this region.
So I question how much physical interpretation you are able to get from states above 10 eV.
Best regards,
/Dan
<span class='smallblacktext'>[ Edited Sun Mar 28 2010, 11:07AM ]</span>
So I question how much physical interpretation you are able to get from states above 10 eV.
Best regards,
/Dan
<span class='smallblacktext'>[ Edited Sun Mar 28 2010, 11:07AM ]</span>
Last edited by forsdan on Sun Mar 28, 2010 9:03 am, edited 1 time in total.