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 >
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