[Pw_forum] How we can give Temperature to equilibrium system (T=o)
pandey.bramha at gmail.com
Thu Feb 9 15:49:27 CET 2012
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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