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

[Pignedoli, Carlo]

Dear all,
I understand it could be more complex, but since 
you are going to consider this useful modification
I would spend an effort in trying to allow flexibility in the selection of k-points:

normally I will plot k-points after a bandstructure calculation
performed with several k-points (could easily be 100 in one directions)

I iwl probably need to plot soem selected bands at selected k-points

now a "stride option" like plot every 3 kpoint would not be enough
because most likely it would exclude some high simmetry points...

thus a format that allows to specify

1 5 10 15 20 25 34
in a calculation where e.g. 1 is G and 34 is X
would be extremely useful.

Kind regards

Carlo




Dr. Carlo Antonio Pignedoli
Empa
Swiss Federal Laboratories for Materials Science and Technology
Überlandstrasse 129
8600 Dübendorf
Switzerland
Tel +41 58 765 4206
Fax +41 58 765 4031
e-mail carlo.pignedoli at empa.ch
www.surfaces.ch


> -----Original Message-----
> From: Leopold Talirz [mailto:leopold.talirz at gmail.com]
> Sent: Thursday, November 10, 2016 12:55
> To: tone.kokalj at ijs.si
> Cc: General discussion list for Quantum ESPRESSO developers; Yakutovich,
> Aliaksandr; Pignedoli, Carlo
> Subject: Re: [Q-e-developers] Plotting many KS orbitals in one pp.x run (and
> more)
> 
> 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)