[Pw_forum] q-point list in matdyn.in

[Bahadır SALMANKURT]

Dear Subhodip,

It is smilar for other systems. just use *high symmetry point character
related with the crystal. *

https://en.wikipedia.org/wiki/Brillouin_zone

You can use high symmetry points of some crystal stucture  in the link
mentioned
above.

for example,
simple cubic structure =  X, gG, R, M
Hexagonal = A, H,K , L , M, gG
etc...
(*1.0  1.0 0.0   is special case for fcc)*

You do not need to specify space group. The program understands what it
means. It knows what the crystal structure is. It just want to know sequence
of high symmetry points related to the crystal (
https://en.wikipedia.org/wiki/Brillouin_zone ) . This can be also applied
for electronic and phonon band structure plots.

Bests


2016-08-05 15:31 GMT+03:00 Subhodip Chatterjee <subhopcqc at gmail.com>:

> Dear Bahadir,
>
> Thanks for your reply. It solved part of my problem.
>
> You have mentioned that this sequence of high symmetry points is for fcc.
> Now, how to know this path for other systems? Is it associated with the
> space group?
>
> As you can understand I have little knowledge about this topic, so please
> bear with my silly questions. I'm also quite confused by the fact that for
> the same structure, the high symmetry points mentioned on the band
> structure plots are different in different papers.
>
> It will be a great help if you or anyone from this forum can clear my
> doubts.
>
> Best regards
> Subhodip
>
> On Fri, Aug 5, 2016 at 9:26 AM, Bahadır SALMANKURT <bsalmankurt at gmail.com>
> wrote:
>
>> Dear Subhodip,
>>
>> One of the way to produce the points is given by the following,
>>
>> *&input*
>> *    asr='simple',  amass(1)=26.982, amass(2)=47.88,*
>> *    flfrc='AlTi.fc', flfrq='AlTi.freq', q_in_band_form=.true.,*
>> * /*
>> *8 !number of points*
>> *  gG    40 ! number of step from Gamma to X*
>> *  X     20*
>> *  W     20*
>> *  1.0   1.0 0.0   50*
>> *  gG    40*
>> *  L     30*
>> *  X     20 *
>> *  W     1*
>>
>> Just add *"q_in_band_form=.true.,"* and determine high symmetry points
>> and their step to another point as shown at top. Using this method, you can
>> walk on the high symmetry directions for all structure as you will.
>>
>> This is for fcc structure
>>
>> *  gG    40*
>> *  X     20*
>> *  W     20*
>> *  1.0   1.0 0.0   50*
>> *  gG    40*
>> *  L     30*
>> *  X     20 *
>> *  W     1*
>>
>>
>> Bests
>>
>> 2016-08-05 11:38 GMT+03:00 Subhodip Chatterjee <subhopcqc at gmail.com>:
>>
>>> Dear all,
>>>
>>> I'm willing to perform phonon dispersion calculation. I was checking the
>>> tutorial,
>>> http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_disp.html
>>>
>>> In the file si.matdyn.in (please find it as attachment), there is a
>>> list of q-points. How these points are generated? More precisely, how to
>>> generate the q-points while doing this calculation for my system?
>>>
>>> Best regards
>>> Subhodip
>>> --
>>> *Subhodip Chatterjee*
>>>
>>> *Junior Research Fellow*
>>>
>>> *Department of Chemistry*
>>> *University of Calcutta*
>>> *Kolkata, India*
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>>
>> Bahadır SALMANKURT
>> Ph.D. Candidate
>> Department of Physics, Sakarya University, TURKEY
>>
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>
>
>
> --
> *Subhodip Chatterjee*
>
> *Junior Research Fellow*
>
> *Department of Chemistry*
> *University of Calcutta*
> *Kolkata, India*
>
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>



-- 

Bahadır SALMANKURT
Ph.D. Candidate
Department of Physics, Sakarya University, TURKEY
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