[Pw_forum] q-point list in matdyn.in

[Subhodip Chatterjee]

Dear Bahadir,

Thanks a lot for the wiki link and your clarification.

Best regards
Subhodip

On Fri, Aug 5, 2016 at 1:14 PM, Bahadır SALMANKURT <bsalmankurt at gmail.com>
wrote:

> 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
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>>>>
>>>
>>>
>>>
>>> --
>>>
>>> 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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>> Pw_forum mailing list
>> Pw_forum at pwscf.org
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>>
>
>
>
> --
>
> Bahadır SALMANKURT
> Ph.D. Candidate
> Department of Physics, Sakarya University, TURKEY
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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>



-- 
*Subhodip Chatterjee*

*Junior Research Fellow*

*Department of Chemistry*
*University of Calcutta*
*Kolkata, India*
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