[Pw_forum] Phase Transition Pressures
xinhuolin at gmail.com
Sun Apr 18 15:04:09 CEST 2010
You'll need phonon entropy and electronic entropy as well. Free energy is
E-TS. The transition pressure is where the free energy of the two structures
are the same.
On Sun, Apr 18, 2010 at 5:39 AM, naphtaly moro <moronaphtaly84 at gmail.com>wrote:
> Dear all,
> I am working on the pressure induced phase transitions of GaAs, I have
> already obtained, the respective EV data for the structures and want
> to get the transition pressures for the structures, Any advice on how
> this can be done in Espresso?
> Cecil Naphtaly Moro,
> Mphil. Student,
> Department of Physics,
> Moi University, Chepkoilel Campus,
> Cecil Naphtaly Moro
> Pw_forum mailing list
> Pw_forum at pwscf.org
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