[Pw_forum] q-point list in matdyn.in

[Bahadır SALMANKURT]

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*
>
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>



-- 

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