[Pw_forum] how to calculate binding energy of NaBiO3

[Saif Ullah]

Dear,

Ebin = Etot - ENi - EBi - 3EO

Or depends on how you write.

For stability, you need to calculate phonons.

Regards
Saif
Dept. Physics, UFJF, Brazil

On 14 Nov 2017 6:51 am, "Sudha Priyanka" <sudhapriyanga24 at gmail.com> wrote:

> Can anyone suggest how to calculate binding energy of my crystal NaBiO3 by
> using Quantum Espresso?
>
> I have successfully completed the SCF of NaBiO3 using GGA-PBE. I have
> checked the SCF file and found the energy value : -333.03842 Ry/unit cell.
>
> I have performed total energy calculation of isolated atoms Na, Bi and O
> and found energy value as -192.232097 Ry, -141.20403847 Ry, -126.84166 Ry
> respectively.
>
> Now, please guide me how to calculate the binding energy of NaBiO3.
>
> Also I would like to know what should be the binding energy value for a
> crystal to be stable? It should be positive or negative value?
>
> Please suggests formula to calculate binding energy for this perovskite
> and suggest me some link or any related papers.
>
> Your help will be appreciated
>
> Thanks in advance
>
> Sudha Priyanka
>
>
>
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