[Pw_forum] Ultrasoft or Norm conserinvg PP for Ce

[Mostafa Youssef]

Dear Mehmet,

Thank you for the link to the PAW dataset and your advice regarding the convergence of DFT+U.  As much as I'm willing to test this dataset ,  my current investigations require Ultrasoft or Norm conserving PP because of the limited implementation of PAW calculations in Q.E. package.


Best Regards,
Mostafa
MIT
________________________________
From: Mehmet Topsakal [mtopsaka at umn.edu]
Sent: Thursday, March 10, 2016 3:58 PM
To: PWSCF Forum; Mostafa Youssef
Subject: Re: [Pw_forum] Ultrasoft or Norm conserinvg PP for Ce

Dear Mostafa,

Please find our PAW potentials for rare-earth elements here :
http://www.vlab.msi.umn.edu/resources/repaw/index.shtml
and our paper
http://www.sciencedirect.com/science/article/pii/S0927025614005059

I've tested these for various different systems. I always compare QE and VASP results.
I have not noticed any discrepancy between my potentials and VASP.

You should be careful with the occupations. Usually it is necessary to enter occupations
by hand using starting_ns_eigenvalue(m,ispin,I)  http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6307200.
Otherwise calculations do not converge !!!

Bests



On Tue, Mar 8, 2016 at 1:39 AM, Mostafa Youssef <myoussef at mit.edu<mailto:myoussef at mit.edu>> wrote:
Dear all,


I wonder if there is a reasonably performing Ce PP,  US or NC , with 12 valence electrons and  non-linear core correction.


Thank you,
Mostafa
MIT

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
http://pwscf.org/mailman/listinfo/pw_forum



--
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Research Associate,
http://www.researchgate.net/profile/Mehmet_Topsakal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160312/bbe36d4d/attachment.html>