stefano (sent from my phone)
> On 16 Aug 2017, at 18:36, Sunetra Das <[email protected]> wrote: > > Dear QE users, > > I would like to know if there are any other equation of state that we can use > to fit the 'etot vs alat' graph to find out the equilibrium lattice constant. > I have been following the QE tutorials to learn the basics where it has been > demonstrated how to fit a etot vs alat graph using the four given equations > of state. But none of the obtained equilibrium bulk modulus values from those > equation fitting match the given experimental value, not even close. > How to improve the fitting of the equations or is there any other equation I > can use to fit the obtained data? > > I am new to QE, any suggestion is highly appreciated. > > Thank you. > > Regards, > Sunetra Das > Assistant Professor, > MMC College, Kolkata, WB, > India. > > _______________________________________________ > 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
