[Pw_forum] Phonon axsf does not move in XCrysden

[Louis Fry-Bouriaux]

Ah ok thanks for the information!

________________________________
From: Lorenzo Paulatto <paulatz at gmail.com> on behalf of Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
Sent: 27 March 2017 10:01:00
To: pw_forum at pwscf.org
Cc: Louis Fry-Bouriaux
Subject: Re: [Pw_forum] Phonon axsf does not move in XCrysden

On Monday, March 27, 2017 10:18:08 AM CEST Louis Fry-Bouriaux wrote:
> Hi Xu Huang,
>
>
>    All I know is there is a similar question to this on the forum asked
> recently: Lorenzo Paulatto answered the following:
>

This is actually is a completely different issue, I met it myself some time
ago.

The problem is that the axsf file does contain the displaced positions¹ but
xcrysden does not display them. It is an xcrysden bug and I recommed you ask
to the xcrysden mailing list², but there is a chance Tone will read this
message here and he may have an answer.


[1] Even if in DFPT the atoms are not physically displaced, we can find the
displacement patters along which they would move (with amplitude a function of
the temperature), that's what is saved in the axsf file, the displacement
length set to an arbitrary value.

[2] http://www.democritos.it/mailman/listinfo/xcrysden

--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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