[Pw_forum] equation of state fitting

[Lorenzo Paulatto]

On 16/08/17 18:36, Sunetra Das wrote:
>  those equation fitting match the given experimental value, not even 
> close.

Dear Sunetra,
Is your structure satisfactory? Can you reproduce the experimental 
geometry and volume?

If not, you won't be ablt to get a good bulk modulus.

If yes, try increasing the ecutwfc quite a bit, or run your calculations 
at constant number of plane waves, which if I remember correctly means 
changing ecutwfc ~ alat^-2

hth

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
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