[Pw_forum] equation of state fitting
Stefano de Gironcoli
degironc at sissa.it
Wed Aug 16 18:47:23 CEST 2017
(sent from my phone)
> On 16 Aug 2017, at 18:36, Sunetra Das <sunetra.das.88 at gmail.com> 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.
> Sunetra Das
> Assistant Professor,
> MMC College, Kolkata, WB,
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