forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: Re: [abinit-forum] Inconsistent phonon frequency between out file andanaddb

From: "matthieu verstraete" <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Subject: Re: Re: [abinit-forum] Inconsistent phonon frequency between out file andanaddb
Date: Wed, 12 Nov 2008 12:38:43 +0100
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=message-id:date:from:to:subject:in-reply-to:mime-version :content-type:references; b=esBB9/LzEBGiqCFNGW4N5+WWGmvgws2137PdgFSlgQ1LyBTRvnQy9g1iohk4RKv4rI MVqlUDAArncCU5fZ838p71gALIdKVXC1yipK2UtFHxv+sfLVq+GB5nrpAmslZKpinaIc fcMaMvuNLTIW9DjnfjZ/uXPPbdn5wLiFbIKwc=

Hello Zhenghua,

[1] Did you calculate the phonon of Pb slab too? If yes? Do you have the similar results?

No - only wires (previous prb, cited in the new one) and the bulk

[2] The abinit version i used is 5.3.4. Does it include the s-o coupling for phonon calculation?

yes - the only new thing is (ground state as well as RF) SO + a finite magnetization (non collinear). Before 5.5 or 5.6 these were not compatible. I would still recommend upgrading, though.

Keep us posted with your results!

Matthieu

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain Fax : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

[abinit-forum] Inconsistent phonon frequency between out file and anaddb, Zhenhua Zeng, 11/10/2008
- Re: [abinit-forum] Inconsistent phonon frequency between out file and anaddb, matthieu verstraete, 11/10/2008
  - Re: Re: [abinit-forum] Inconsistent phonon frequency between out file andanaddb, Zhenhua Zeng, 11/10/2008
    - Re: Re: [abinit-forum] Inconsistent phonon frequency between out file andanaddb, matthieu verstraete, 11/12/2008