Does the question make sense ? The choice of RMT's and thus the size of atoms and interstitial are rather taken at haphazard (indeed within physically reasonable limits)
Is there anybody that belives that the atoms in a solid know the size that you are giving them in the calculation. I am wondering always about those electrons that tell "I am that free to decide whether I like to belong to the atom A or the atom B or even better I will become the independent candidate of the interstitia". Sorry to say, but there is no democracy in solids and no choice for the atoms or electrons, the solid dictates what they have to do. Some free Willy, its time to free electrons. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Rocquefelte [Xavier.Rocquefelte at cnrs-imn.fr] Gesendet: Samstag, 12. November 2011 15:06 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] reg: DOS at fermi level Dear Swetarekha Ram, You should take into account the interstitial region in such calculation. The DOS in the interstitial region is a contribution of the compound. However, there is a simple way to look at the interstitial contribution to the DOS. For instance, if you have N inequivalent atoms in your case.struct file, and if you ask in the case.int file the total DOS of the N+1 "atom" it will corresponds to the interstitial contribution. You will have more details on the userguide (look at TETRA subroutine). In many cases, the interstitial DOS looks like the total DOS... However, the separation (atomic spheres) / (interstitial) is just a consequence of the method "Augmented Plane Waves" and should not affect the way your are interpreting your data. Regards Xavier On 11/12/2011 02:19 PM, bobli rekharam wrote: Dear Prof. Blaha and wien users I have a small doubt on DOS at Fermi level. I want the value of N(E_F) for my compound. According to my idea, we will get this value form case.dos1ev file. But the total DOS in this file is DOS due to the atoms and also due to interstitial region. So how can I get the DOS value on the Fermi level only due to atoms not from the interstitial region. So to subtract the contribution of DOS due to interstitial region from the total DOS, What I have to do? Can any one please tell me this. -- Swetarekha Ram, Research Scholar, _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
