[Wien] A question about the DOS of semi core state

[Peter Blaha]

Check the case.outputt file. The 3rd column is the integral of the DOS.
Around -3.9 Ry you should see a sudden increase of the number of electrons
(probably although the DOS remains zero).

The reason is the small energy dispersion of these semicore bands (maybe even
a small k-mesh). We calculate the DOS only on an E-grid (depending on your
case.int every 2 mRy ?) and if the "band width" is below that, you will never
"see" a DOS (only the integral is ok).

For semicore states it is mor reliable to use Gaussian broadening in case.int,
because this makes these "delta-functions" visible.

Am 13.04.2015 um 02:09 schrieb Hu, Wenhao:
> Dear WIEN2K users:
>
> I have a questions about the DOS schema in WIEN2K. In my calculation, I have a Nickel atom in my supercell, which is a transition metal. From what I see in case.scf file
> for the Nickel atom part:
>
> :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE   4 =   6.9038    (RMT=  1.9900 )
> :PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,      D-EG,D-T2G
> :QTL004: 0.1864 3.0918 3.6103 0.0120 0.0000 0.0000 0.0000 1.7839 1.8262 0.0000 0.0000 0.0000
>          Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
> :EPL004:  0.0000 10.0000    2.9861 -3.9735    0.0000 10.0000    0.0000 10.0000
>          Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
> :EPH004:  0.1864  0.2988    0.1057  0.1985    3.6102  0.5179    0.0120  0.2378
> (This is spin-up part)
>
>   I believe that there should be semi core states in the window of -3.9735 Ry. But after I calculated the DOS, I found that there aren't any states from my core-state
> cut-off energy to -0.8 Ry. So I wonder will the semi core state will be counted in the regular DOS calculation. Or this is just my misunderstanding on the output file. If
> no, how can I get the dos of the semi core electrons?
>
> Thanks for any suggestions and comments in advance. If any further information about my calculation you think is needed for locating the error, please lemme know.
>
> Wenhao
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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