[Wien] How to calculate Band structure and DOS by the onsite hybrid method
Gavin Abo
gsabo at crimson.ua.edu
Mon Jan 16 20:54:45 CET 2017
As you have said, putting -eece after x spaghetti should make no
calculation difference, such that it does no harm (similar to adding
-orb [1]) as the switch currently seems to do nothing for spaghetti,
except for maybe wasting your own time from continually typing those
extra unneeded keystrokes on your keyboard.
[1]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14566.html
On 1/16/2017 5:40 AM, Abderrahmane Reggad wrote:
> Thanks Dr Gavin for your answer
>
> - The the -eece flag exists for the script x lapw ( page 58 of the
> usetguide (
> http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf )
> and I tried it and it works well.
>
> - Even for spaghetti I have executed the following command and it
> doesn't give error but i don't know if it's correct or no.
>
> 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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