[Pw_forum] how to calculate binding energy of NaBiO3

[Saif Ullah]

Dear Rajesh,
Yes, you are right.
The order does matter.
Eb= Et-Ex
Eb= Ex-Et
In the first case, negative is preferable while in the second case, a
positive value is...

Regards
Saif

On 14 Nov 2017 1:03 pm, "Rajesh" <creativeidleminds at gmail.com> wrote:

I think order doesn't matter. It's a simple concept. If energy of
individual atoms is more than the compound, the compound is more stable and
vice-versa.

On Nov 14, 2017 19:01, "Saif Ullah" <kiterunner7 at gmail.com> wrote:

> I'm not aware of the system under study, but if it is a new material, then
> one should calculate phonons to check the stability.
>
> If the system is already synthesized and you are studying the effect of
> doping/adsorption, then binding/formation/cohesive/adsorption energy(ies)
> is(are) enough.
>
> Also, keep in mind that the value (-/+) depends on the order of the
> equation.
>
> Regards
> Saif
> Dept. Physics, UFJF, Brazil
>
> On Tue, Nov 14, 2017 at 8:26 AM, Rajesh <creativeidleminds at gmail.com>
> wrote:
>
>> 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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