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

[Leopold Talirz]

Dear Tone,

I agree that Guido's suggestion is the best compromise.

Regarding your example, I think one should keep requiring the user to use the kpoint keyword as well (otherwise one might end up by lots of orbitals by accident).
But I guess this was not the point you were making. Regarding input format, the same code will allow both 

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

and

kband = 21 38
spin_component = 0 3

and

kband = 21
spin_component = 0

(at least with gfortran and intel, I haven't tested other compilers so far).

Best wishes,
Leopold
 

> On 10 Nov 2016, at 11:38 , Tone Kokalj <tone.kokalj at ijs.si> wrote:
> 
> 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)