[Pw_forum] How we can give Temperature to equilibrium system (T=o)

GAO Zhe flux_ray12 at 163.com
Thu Feb 9 15:54:35 CET 2012

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

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://lists.quantum-espresso.org/pipermail/users/attachments/20120209/84ba8dc9/attachment.html>

More information about the users mailing list