[Wien] unit of DOS

[Jinjan Ren]

Dear Rocquefelte :
              Thank you for your answer. Now I am clear about it.
Best,
Jinjun





> 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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