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 <[email protected]> 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" <[email protected]> > 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 >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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