[Wien] How to calculate Band structure and DOS by the onsite hybrid method

[Gavin Abo]

Your procedure looks like it would likely work fine.

However, as I mentioned before [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15331.html 
], I would follow the bandstructure steps that w2web gives, which is 
most likely the following (as w2web might change them depending on what 
settings are activated):

Spin UP selected

create case.klist_band
x lapw1 -band -up -orb
x lapw1 -band -dn -orb
edit case.insp (insert EF)
x spaghetti -up

Then, Spin DOWN selected

x lapw1 -band -dn -orb
x lapw1 -band -up -orb
edit case.insp
x spaghetti -dn

Regarding DOS, you can also follow the steps that w2web gives.

On 1/16/2017 3:38 PM, Abderrahmane Reggad wrote:
> Thank you Dr Gavin for the detailed explanation
>
> Can we adopt this procedure for band structure
>
>   x lapw1(c) -band -up -orb   # eece potential is included by orb
>   x lapw1(c) -band -dn -orb
>   x spaghetti (-c) -up
>   x spaghetti (-c) -dn
> Best regards
>
> -- 
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Adresse: BP 144 AL ATTAF AIN DEFLA
> Tel: +213(0)561861963
> Algerie
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