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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