[Wien] reg: DOS at fermi level

[Rocquefelte]

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 (γ 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
>
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