[Wien] DOS plot

[Rocquefelte]

Dear Zareii,

It will plot the ns partial DOS, i.e. all the s orbitals treated as 
valence and semicore-states, depending on the energy range you plot.
The difference between 3s and 4s states of Fe will be easy to do in 
terms of band energies.
For instance, looking at a old calculation I did on a compound 
containing iron, I have the following values in the scf file for the 
core state of Fe:

*:1S 002: 1S                   -513.347233 Ry**
**:2S 002: 2S                    -59.249756 Ry*
:2PP002: 2P*                   -50.954059 Ry
:2P 002: 2P                    -50.036455 Ry

Thus : E(1s) = -513.35 Ry and E(2s) = -59.25 Ry.

and for the semi-core and valence states :

           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Fe
           OVERALL ENERGY PARAMETER IS    0.3000
           OVERALL BASIS SET ON ATOM IS LAPW
*          E( 0)=    0.3000**
**             APW+lo**
**          E( 0)=   -5.9450   E(BOTTOM)=   -6.025 E(TOP)=   -5.865**
**             LOCAL ORBITAL**
*          E( 1)=    0.3000
              APW+lo
           E( 1)=   -3.4700   E(BOTTOM)=   -3.630   E(TOP)= -3.310
              LOCAL ORBITAL
           E( 2)=    0.3700   E(BOTTOM)=   -0.090   E(TOP)= 0.830
              APW+lo

You see two linearization energies for the l = 0 states (ns states) of 
Fe, corresponding to:
E(3s) = -5.945 Ry
E(4s) = 0.3 Ry ... i.e. near the Fermi level.

In summary, when you plot a partial DOS you will plot the ns character 
contained inside an atomic sphere and the energy position will give you 
the information related to the exact nature of the orbital (1s, 2s, 3s 
or 4s).

Cheers

Xavier


Le 2/3/2014 5:57 PM, Mojtaba AlaviSadr (Zareii) a écrit :
>
> Dear wien2k users
>
> I have a question about "DOS". As known, during editing file "case.int 
> <http://case.int>" we chose "1" for "s" orbitals. Now I have a 
> question as follows:
>
> Suppose the elemental Iron (pure Fe) is our sample which has 4 
> s-orbitals, /i.e./ 1s, 2s, 3s and 4s. If we chose E(cut-off) = -6 Ry, 
> only 4s states will be considered as valence electrons. When we plot 
> DOS for "Fe-s" states (chose "1" in file case.int <http://case.int>), 
> the contribution of which state (1s, 2s, 3s and/or 4s) is shown in DOS 
> figure? Does the contribution of 4s states are only shown or its DOS 
> plot includes the contribution of all s orbitals?
>
> Cloud you please help me with this problem?
>
> Thank you,
>
> Zareii
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140204/a9fbbc85/attachment.htm>