OK Gerhard, my last email was the one of someone tied ... I wanted to write States/eV/f.u and not eV/States/f.u.. For sure the second one has no meaning !!!
Hum ... An another way to answer using your style could be: A density of states is a DENSITY of STATES! Ciao and have a good week-end Xavier On 11/13/2011 03:28 PM, Gerhard Fecher wrote: > Just NO and that 2 times > > The density of staes calculated for one formula unit is given in 1/eV (or > 1/(whatever energy unit you like)! > > Note the difference! > > states and formula units are numpers but not physical quantities and a number > has the unit 1 ! > > 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: Sonntag, 13. November 2011 15:03 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] reg: DOS at fermi level > > It was my point in my first reply. You should consider the total DOS. > I don't know how many formula units (f.u.) are taken into account in > your structure file. > If you have only one formula unit, then the total DOS is given in > eV/States/f.u. > > In contrast if the multiplicity in your structure file for atom A is 2, > for example (and considering that your f.u. is AB3). You should divide > by 2 the total DOS to have it in eV/States/f.u. > > I hope you understand that the interstitial region is just a way to look > at your compound (just a tool). The electrons in this region are related > to atoms ... and the RMTs are not representative of the limits of the > atoms. > > In conclusion, you must used the TOTAL DOS and check that it is given > for 1 formula unit. > > Best Regards > > Xavier > > > On 11/13/2011 01:34 PM, bobli rekharam wrote: >>> 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? >> Actually what I understood that I am writing here >> >> Here I am writing more details of my doubt. >> >> My system is AB3 type and it is a superconductor. >> >> A has mutiplicity one and >> B has a multiplicity 3 >> So from the total DOS I am getting N(E_F) values = 2.41 states/eV >> If I am adding the values of total A and total B, I am getting value >> 1.59 states/eV >> >> So the total atomic DOS is vary less than the total DOS. And here I >> conclude that nearly 0.8 states/eV was due to interstitial. >> But when I will plot the total DOS graph, it will show the DOS value >> 2.41 states/eV. >> SO if I want to report the DOS value which value should I write? >> If I will calculate the Sommerfeld coefficient (? mJ/(mol K**2)), >> which DOS value should I consider ?? >> Here I am confused. >> >> >> >>> Can any one please tell me this ?????? >>> >>> >>> -- >>> Swetarekha Ram, >>> Research Scholar, >> >> -- >> Swetarekha Ram, >> Research Scholar, >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 4172 bytes Desc: S/MIME Cryptographic Signature URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111113/208818af/attachment.p7s>
