[QE-users] What might be the best way to calculate equation of state of crystal unitcell in current QE?

[Will DeBenedetti]

Hi Jejoon,

One way to automate your convergence energies is to use the Atomic
Simulation Environment (ASE) found here: https://wiki.fysik.dtu.dk/ase/

Hope this helps,

Will DeBenedetti
Cornell University

On Fri, Sep 27, 2019 at 3:13 PM Yeon, Jejoon <jyeon at udel.edu> wrote:

> Hello
>
> So far, when I calculate equation of state, I used series of relax
> calculations.
> 1) Download crystal structure.
> 2) Run relax
> 3) Run vc-relax based on result of 2)
> 4) Get crystal coordinate (= fractional coordinate) of 3)
> 5) Based on optimized cell info from 3), calculate cell parameters (or
> cell dimensions) for each volumetric expansion / compression. (ex: from 80%
> to 120% of volume for every 5%)
> 6) Run series of relax calculation using 4) and 5). Use the same crystal
> coordinate, just changing cell parameters (or cell dimensions).
>
> Is there any other way to calculate equation of state of crystal unit cell
> in QE?
>
> Or, is there any automated way / option for the equation of state
> calculations in standalone QE or with QE + third party free softwares?
>
> Thank you
>
>
>
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