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