The ABINIT Users Mailing List ( CLOSED )

[Sanjeev Kumar Gupta <skgupta.physics@gmail.com>]

Plz. ignore my previous mail....
Bymistake it sended.
Regards
SKG

2009/9/17 Sanjeev Kumar Gupta <skgupta.physics@gmail.com>:
> Here is an example by using Xmgrace graphical tool
>
> Visualisation of the Si band structure.
>
> At the end of the section 3.4 , you should extract the eigenvalues (in eV),
> starting with
>
> kpt# 1, nband= 8, wtk=1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord.)
> 5.85700 8.48654 14.34081 14.34081 17.03075 18.88266 18.88266 23.10049
> kpt# 2, nband= 8, wtk=1.00000, kpt= 0.4500 0.0000 0.0000 (reduced coord.)
> 5.71762 8.68744 14.35705 14.35705 17.04972 18.89958 18.89958 23.13268
> kpt# 3, nband= 8, wtk=1.00000, kpt= 0.4000 0.0000 0.0000 (reduced coord.)
> 5.39103 9.20107 14.41138 14.41138 17.11127 18.95585 18.95585 23.22068
> kpt# 4, nband= 8, wtk=1.00000, kpt= 0.3500 0.0000 0.0000 (reduced coord.)
> 5.00529 9.89423 14.50143 14.50143 17.21136 19.02706 19.02706 23.28882
> kpt# 5, nband= 8, wtk=1.00000, kpt= 0.3000 0.0000 0.0000 (reduced coord.)
> ....
>
> and store them in a file, let us call it "eigenenergies".
> In order to generate a file that can be treated by XMGR, one has to
> suppress the lines that begin with "kpt#", and one has to number
> the remaining lines.
> You can process this file as follows :
>
> grep -v wtk eigenenergies | grep -n '.' > data
>
> (some other instruction might generate it as well, but this one works
> fine ...)
> The result is stored in "data".
>
> You can now proceed with the band structure visualisation, using XMGR.
> The only difference with the visualisation of the total energy is that
> you have more than one curve. So, select the
>
> X Y1 Y2 ...
>
> mode instead of the X Y mode.
>
> All the infos you can find at
> http://www.abinit.org/documentation/helpfiles/for-v5.6/tutorial/lesson_3.html
>
> If your phase is a metalic one, please read carefully the lesson at
> http://www.abinit.org/documentation/helpfiles/for-v5.6/tutorial/lesson_4.html
>
>
> Hope, it will work.
>
> Bests,
> SANJEEV
>
>
>
> 2009/9/17 Abedalhasan Breidi <a.breidi@hotmail.com>:
>> Dear abinit users and developers,
>> recently I followed the tutorials to reproduce the phonon dispersion curves
>> of AlAs in its  zincblende phase.
>> Due to the utilities provided by abinit, it was easy to view the phonons
>> bandstructure  as postscript.  But I need to visualize it via xmgrace.
>> It would be helpful if someone knows how or has a certain utility to
>> transform abinit relevant files into a file that can easily plotted by
>> xmgrace or any other graph program.
>>
>> Kind Regards
>> --------------------------------------------------------------------------------------------------
>>  Abedalhasan BREIDI
>>  PhD student in Condensed Matter
>>  Université de Metz - Institut de Physique
>>  LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES
>>  Adresse:1 Boulevard Arago- BP 87811
>>  57078 METZ CEDEX 3 - FRANCE
>>  http://www.univ-metz.fr/recherche/labos/lpmd/
>>  Abedalhasan.breidi@univ-metz.fr
>> ----------------------------------------------------------------------------------------------------
>>
>>
>>
>> ________________________________
>> What can you do with the new Windows Live? Find out
>
>
>
> --
> S. K. Gupta
> PhD Candidate,
> Dept. of Physics, Bhavnagar University.
> Bhavnagar, 364 022., Gujarat, India.
>



-- 
S. K. Gupta
PhD Candidate,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.