[ase-users] RPA using vasp calculator?

[Eric Hermes]

On Thu, 2017-11-16 at 18:00 +0000, Yohannes,	Asfaw Geremew (SCC) via
ase-users wrote:
> Dear all,
>  
> I would like to do calculation with Random Path Approximation(RPA)
> using ASE vasp calculator. I could not find documentation regarding
> this issue. Has anyone experienced RPA calculation using ASE vasp
> calculator?
> Thank you in advance.

Not directly, no. This is because ASE cannot read VASP output files
from RPA (Random *Phase* Approximation) calculations, so attempting to
run RPA calculations will result in an ASE error. You can still use ASE
to set up the calculations, but it will exit with an error upon
attempting to read the VASP output file. I've written a script to
automatically run the 4 necessary VASP calculations, which I've
attached. Note that there are a couple of "try, except" clauses to work
around the fact that ASE doesn't know how to parse algo='eigenval' or
algo='acfdt' calculations. You will need to modify this script for your
own system. Also, make sure to read the VASP manual page on ACFDT-RPA.

Eric

>  
> Best regards,
> Asfaw
>  
>  
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