[Pw_forum] Fwd: phonon instability
bdslipun at gmail.com
Wed Aug 24 07:08:27 CEST 2011
---------- Forwarded message ----------
From: Stefano Baroni <baroni at sissa.it>
Date: Tue, Aug 23, 2011 at 12:15 PM
Subject: Re: [Pw_forum] phonon instability
To: PWSCF Forum <pw_forum at pwscf.org>
On Aug 23, 2011, at 8:40 PM, bhabya sahoo wrote:
i am calculating the phase transition of some carbides
the transition from B1 to B2 transition occures at 130 gpa by enthalpy
but i am able to find phonon instability at 130 gpa for B1 structure
you mean, a phonon (which mode?) goes soft at the same pressure at which the
enthalpies of the two phase coincide?
TA branch in the gamma -X-R directions for B1 phase
but at the same time i am not able to find the dyanamic stability of B2
phase at 130 gpa
but it occures high pressure (more than130 gpa )
is there any explanation for this ?
explanation for WHAT? why the phonon instability occures at 130 gpa for B2
strcuture in the gamma -x directions for B2 structure although it is
thermodyanamical stable by enthalpy comparison
what are you talking about? may we expect a somewhat more well thought and
is there any relation of thermodyanamical unstability
and dyanamical unstability simultaneously?
answers are highly appriceted with some reson
well-thought and well documented questions questions would be even more
appreciAted for any reAson ...
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
La morale est une logique de l'action comme la logique est une morale de la
pensée - Jean Piaget
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