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Re: [abinit-forum] Question about Frozen Phonon calculation on a rhombohedral structure

From: Michel Cote <Michel.Cote@umontreal.ca>
To: forum@abinit.org
Subject: Re: [abinit-forum] Question about Frozen Phonon calculation on a rhombohedral structure
Date: Tue, 15 Apr 2008 15:39:17 -0700
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It might be ok as a stating guess but there is no harm in stating over the calculation without input to wave functions and it could be safer.

Michel

Le 08-04-14 à 08:13, Bo Qiu a écrit :

Dear users and developlers,

I'm trying to do forzen phonon calculation on a rhombohedral structure, the unitcell I'm using is a primitive cell, the cell angles are 24.16 deg, right now instead of changing the internal fractional coordinates of those atoms within the cell, I changed the cell angles to 25.16 deg, but still used the wave functions produced from GS calculations (which has 24.16 deg cell angles). Will that calculated total energy be correct or I should not use those wave functions? Thanks a lot!

Sincerely,
Bo

_____________________________________
Michel Cote
Departement de physique
Universite de Montreal
email: Michel.Cote@umontreal.ca
web: http://www.phys.umontreal.ca/~michel_cote

[abinit-forum] Question about Frozen Phonon calculation on a rhombohedral structure, Bo Qiu, 04/14/2008
- Re: [abinit-forum] Question about Frozen Phonon calculation on a rhombohedral structure, Michel Cote, 04/16/2008
  - {Spam?} Re: [abinit-forum] Question about Frozen Phonon calculation on a rhombohedral structure, Bo Qiu, 04/16/2008