[Wien] unit of DOS

[Rocquefelte]

In Wien2k you have two different files:
- case.dos1, case.dos2 ...
- case.dos1ev, case.dos2ev ...

In the first case (dosX), the total DOS is given in States/Ry/N, where N 
is the number of formula units in your structure file. In contrast, the 
partial DOS are given in States/Ry/atom. One way to evidence such aspect 
is to look at the case.qtl file.
You will see that the total DOS of a given atom is the sum of the 
partial DOS of this atom (s, p, d, f orbitals) times the multiplicity of 
this atom in your structure file.

In the second case (dosXev), the total DOS is given in States/eV/N ...

Regards

Xavier


On 10/24/2011 02:31 PM, Jinjan Ren wrote:
> Dear wien2k user:
>             I have done the DOS calculation of Li13Si4. The output is:
>
>
>    ******** EF and DOS at fermi level *******
> 0.14565     0.09              0.04              0.30              0.71
> 0.21              0.27              0.25
>   Gamma in mJ/(mol cell K**2). (Divide by number of formula units in cell to
>   get
>   it per mole only)
> Cv/T          0.02              0.01              0.05              0.12
> 0.04              0.05              0.04
>
> What' s the units of these two difference DOS?  In literature, the unit of DOS
> is  states/eV/atom. what's the difference between units in output of wien2k
> and states/eV/atom.  Thanks in advance for your kindly help!
> Best,
> Jinjun Ren
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