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

[Nicola Marzari]

Dear All,


slightly tangential to this discussion, but just wanted to remind/alert 
everyone
that Giovanni Pizzi (and especially his Japanese colleagues) have made a 
major
effort in devising standard paths in k-space for any structure, in ways 
that are
fully compliant with current crystallography standards (this was not the 
case
up to now).

Great if we all could adhere to this framework - see page below for a 
link to
the paper, an online tool that provides all points, labels and paths given a
pwscf input, and the link to the github repository if you want to use 
directly
the python source:

http://www.materialscloud.org/tools/seekpath/input_structure/


				nicola



On 11/11/2016 12:41, Pignedoli, Carlo wrote:
> 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)
>
>
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
>

-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project