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 [mtops...@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
mailto:myous...@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
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Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Research Associate,
http://www.researchgate.net/profile/Mehmet_Topsakal
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