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Re: [abinit-forum] how to visualize phonon eigenvectors after linear response calculation????????


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  • From: Emmanuel Arras <emmanuel.arras@cea.fr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] how to visualize phonon eigenvectors after linear response calculation????????
  • Date: Mon, 02 Nov 2009 19:51:47 +0100

Yeah, that's a bug in the writing. Go to the annaddb.out file then (you must have put eivec variable to 1 ou 2).
The way it is written is quite explicite.

Don't make my mistake however, and first read a "basic textbook" on solid state physics and phonon. For exemple, CHAPTER 3 of "Theoretical Solid State Physics, Vol.1: Perfect Lattices in Equilibrium" by William Jones and Norman H. March. (see topic : "phonons atomique displacements, complexe phase and amplitude" )

Good luck

Emmanuel

Abedalhasan Breidi a écrit :
SNT123-W55A959678F9AA7B2040BCE91B30@phx.gbl" type="cite"> all what is there in PHVEC file is this three following lines:

 #
 # phonon eigenvectors (dimensionless) on qph1l list of qpoints
 #

--------------------------------------------------------------------------------------------------
 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
----------------------------------------------------------------------------------------------------





Date: Mon, 2 Nov 2009 14:19:32 +0100
From: emmanuel.arras@cea.fr
To: forum@abinit.org
Subject: Re: [abinit-forum] how to visualize phonon eigenvectors after linear response calculation????????

Did you use annaddb already? If yes, you want to look in file *_PHVEC. You can also look in annaddb.out.

As for the visualization, v_sim 3.5 can do what you ask:
http://inac.cea.fr/L_Sim/V_Sim/images/screenshots/vib.png




Abedalhasan Breidi a écrit :
SNT123-W588856290075A4A46626B791B40@phx.gbl"> Dear all,

I' ve carried phonon band structure calculations (linear response) for some binary compounds.
what is the file  relevant to visualize the eigenvectors, and what is associated graphical utility.
could xcrysden be a good one ?


best 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
----------------------------------------------------------------------------------------------------




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-- 
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862
  


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-- 
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862



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