You can obtain thermodynamics properties at finite temperature by calculating
phonon (ph.x) and treating phonon through QHA method. If temperature was high,
you may need an-harmonic calculation by d3.x
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-02-09 22:49:27,"bramha pandey" <pandey.bramha at gmail.com> wrote:
Dear QE users...
i want to know how we can introduce the temperature in our equilibrium
system(i.e after running scf with proper setting of lattice parameter, ecut and
k point, we get ground state total energy(T=0) in scf run).
As i read somewhere that SCF will gives the minimum total energy at T=0,
because in DFT there is no term of temperature.
May be i am wrong but can we introduce temperature by changing the any
parameter in input file of pw.x. Actualy i want to generate the phonon by the
thermal excitation in my input file by increasing the temperature of my system
or any other means by which i can generate phonon for thermo-dynamical
property calculation of the system.
Any type of help will be appreciable .
--
Thanks and Regards
Bramha Prasad Pandey
Assistant Professor (Electronics and Communication Engg)
GLA Group of Institutions, Mathura.
Ph. No. 08954143009
email id pandey.bramha at gmail.com
bpglaitm at yahoo.co.in
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20120209/84ba8dc9/attachment.htm
