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 <myous...@mit.edu<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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@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
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