[QE-users] actual ecutwfc for Uranium PAW pseudo is way greater than recommended

[Lorenzo Paulatto]

Hello Sudip,
In fact the pseudopotentials of Lanthanides of the pslibrary include 4f and
4d orbitals, which make them incredibly hard but very transferable. I'll
recommend once in a lifetime, to read the accompaning paper Andrea Dal
Corso, Computational Materials Science 95, 337-350, 2014. Also, d'ont
forget to cite it.

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On Tue, 21 Aug 2018, 21:41 Sudip Kumar Mondal, <sudipkm1990 at gmail.com>
wrote:

> Hi all,
> I am currently running an optimization of a Uranium bearing phase. The
> pseudo in use for it is a scalar relativistic gga-PAW one generated by
> Andrea dal Corso as available in QE website. I did try to check the
> convergence of energy with respect to ecutwfc. Although the recommended cut
> off is 103 Ry , the convergence is being achieved at 350 Ry i.e. almost 3.5
> times of the recommended. However as typical of gga  , the lattice
> parameters are overestimated by only by a very very small amount and are in
> good agreement with other studies.
> I know that the cutoff varies from system to system but the variations are
> themselves small , as compared to what I have obtained.
> Any suggestions on why the cutoff is so high are earnestly sought.
> QE version : 5.4.0.
> Thank you in anticipation.
>
>
> --
> Sudip Kumar Mondal
> DST-INSPIRE Junior Research Fellow
> High Pressure Temperature Laboratory
> Dept. Of Physics/Geological Sciences
> Jadavpur University
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180822/d680f92a/attachment.html>