[Q-e-developers] Plotting many KS orbitals in one pp.x run (and more)

[Tone Kokalj]

On Thu, 2016-11-10 at 11:20 +0000, Leopold Talirz wrote:
> Dear Tone,
> 
> > In addition to lsign, I suggest also to make the spin_component
> > constant: if more components are needed it can
> > be done with few pp.x calculations.
> 
> From just the input file perspective I don't see a particular reason
> to handle spin_component differently than kpoint and kband. Or am I
> missing something?

Indeed you are right; if somebody is interested in more components it
would make sense to make the spin_component follow the Guido
suggestion. To illustrate: I found this useful (Guido scheme)

kband(1) = 21
kband(2) = 38
spin_component(1) = 0
spin_component(2) = 3

according to Guide scheme this should make the total and x,y,z
components for bands from 21 to 38. But I found this too fine grained:

kband = 21 22 23 24
spin_component = 1 1 2 1


Best regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)