[Pw_forum] Calculation of ground state energy

[Lorenzo Paulatto]

It is just the "total energy", printed by pw.x, of course it depends on
lattice parameter

Kibd regards

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On 23 Nov 2017 2:17 am, "Krishnendu Mukherjee" <
krishnendu.mukherjee789 at gmail.com> wrote:


Respected Experts,

 In the article PRB 71, 205214 (2005) authored by Nicolas Mounet and Nicola
Marzari, in equation 7, it is mentioned that,

Helmholtz free energy F(a, T)=E(a) + Fvib(T)

where, 'a' is geometrical degrees of freedom, 'T' is temperature, 'Fvib' is
vibrational free energy, and 'E(a)' is the ground state energy or energy of
static lattice as a function of cell parameters.

Can you please guide me how to calculate E(a)? Is there an example of it in
qe-6.2-examples?

Also I take this opportunity to thank Dr. Lorenzo Paulatto who guided me to
the appropriate examples in qe-6.2-examples to calculate the Fvib.

Thanking you,
Yours sincerely,
Krishnendu

-- 
Dr. Krishnendu Mukherjee,

Principal Scientist,
CSIR-NML,
Jamshedpur.

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