[Pw_forum] equation of state fitting

Sunetra Das sunetra.das.88 at gmail.com
Wed Aug 16 18:36:01 CEST 2017

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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