[Pw_forum] how to calculate binding energy of NaBiO3

[Rajesh]

Dear Saif Ullah,
The negative value of binding energy is not enough to predict stability?
Why do we need phonon calculations for that?

On Tue, Nov 14, 2017 at 2:37 PM, Saif Ullah <kiterunner7 at gmail.com> wrote:

> 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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