[Wien] How to calculate the integrated DOS

[Abderrahmane Reggad]

Thanks Pr Blaha for the answer

Best regards

On Wed, 22 Apr 2020 at 17:23, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> case.outputtup/dn contains this information.
>
> Delete the lines at the beginning until the columns with
>
> energy  DOS  integrated DOS ....
>
> start.
> This you can plot with any xy plotting tool (Excel).
>
>
>
>
> Am 22.04.2020 um 17:14 schrieb Abderrahmane Reggad:
> > Hello wien users
> >
> > Is it possible to get the integrated DOS from the DOS calculation in
> > wien2k code which allows us to get from the spin polarized DOS the
> > number of up and down electrons  as in the following picture.
> >
> > Integrated DOS picture
> > <
> https://1.bp.blogspot.com/-UWfvrZmxLyI/XqBehSOYedI/AAAAAAAAAGM/v6LM18YIAIUQ2CKxzuiw910yQF5gTLp-wCNcBGAsYHQ/s1600/integrated%2BDOS%2Bof%2Biron.png
> >
> >
> > --
> > Dr. Abderrahmane Reggad
> > Engineering Physics Laboratory
> > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
> > Algeria
> > Tel: +213(0)561861963 - Algeria
> >
> > _______________________________________________
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> >
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:
>
> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>
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-- 
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
Algeria
Tel: +213(0)561861963 - Algeria
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