[Wien] reg: DOS at fermi level

[Rocquefelte]

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,
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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