[QE-users] Ultrasoft Pseudopotential for Thorium with a lesser suggested cutoff wavefunction

Abhishek Kumar Adak akadak1995 at gmail.com
Tue Jul 14 16:06:01 CEST 2020


Dear users,
                  I am working on metal-organic complexes on surfaces. The
metal part of the metal-organic complex is Th. I searched for the Th PP in
the pseudopotential library. I found a few ultrasoft pseudopotentials with
a minimum suggested wavefunction cut off of 103 Ry.  I want to run a large
system of this Th metal-organic complex. In such a scenario, I need an
ultrasoft pseudopotential of Th with lesser cutoff. Is it possible to get a
PP of Th with lesser cutoff? All kind of suggestion will be beneficial for
me.

Abhishek Kumar Adak
PhD Student
JNCASR
Jakkur, Bangalore
India,560064.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200714/4e28f9fd/attachment.html>


More information about the users mailing list