[Pw_forum] how to get the Eigendisplacements by ph.x

[tanycimr at gmail.com]

Thanks  . The advice give me a lot of help

Tanyci
Nankai university , tianjin 
China 
 
 
 
 
-------Original Message-------
 
From: Eyvaz Isaev
Date: 2011-4-11 22:40:44
To: PWSCF Forum
Subject: Re: [Pw_forum] how to get the Eigendisplacements by ph.x
 
Well, I was somewhat wrong. If you need eigendisplacements for q-points
(from nq1*nq2*nq3 mesh in ph.in file) then just have look at  *.dynN files.
They contain both frequencies and eigendisplacements for these q-ponts.

  
Eyvaz.



From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Mon, April 11, 2011 3:58:58 PM
Subject: Re: [Pw_forum] how to get the Eigendisplacements by ph.x


Hi,

>Use dynmat.x after ph.x.
>In the source file you will find the keywords explained PH/dynmat.f90

Yes, it is true, if  one interested in the Gamma-point only.
Otherwise, one has to use matdyn.x for an arbitrary q-point. Sure,
Interatomic Force Constants 
Matrix is required.

Bests,
Eyvaz..  
 
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com






From: Eduardo Ariel Menendez Proupin <eariel99 at gmail.com>
To: pw_forum at pwscf.org
Sent: Mon, April 11, 2011 2:15:30 PM
Subject: [Pw_forum] how to get the Eigendisplacements by ph.x


> want to know how to get the Eigendisplacements  by ph.x . what i found in
the dyn_G file is just "Diagonalizing the dynamical matrix"



Use dynmat.x after ph.x.


In the source file you will find the keywords explained
PH/dynmat.f90


Good luck,
-- 





Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/%7Eemenendez





 
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