Dear Thomas, Thank you very much for your comments and suggestions. You are right the PBE pseudos from http://www.vlab.msi.umn.edu/ resources/repaw/index.shtml contains f-states, but not the LDA ones (I noticed this simply by looking for f-states within the pseudo files). So let me double check, shall I use the LDA ones instead? Thanks ones more. Regards, Mohammed
On 29 November 2017 at 11:24, Thomas Brumme <[email protected]> wrote: > Dear Mohammed, > > adding to the comments of Karim and Ari, I think that you should consider > using a pseudo without f-states - of course depending on what you want to > predict/calculate. In the end, you use DFT+U to correct for the errors of > DFT but putting the f-states into the core is a first approximation to this > idea. And the standard ecutrho of 4 times ecutwfc is definitely not enough > for PAW potentials if the f shell is included. > > Regards > > Thomas > > On 25.11.2017 20:16, Mohammed Khalafalla wrote: > > Dear all, > I could not achieve scf convergence in Sm2La2O6 (the input file is > attached herewith). This was the case even after several 'restart' of the > calculation with different pseudpotentials specially for 'O' atom. I guess > I used well tested PAW psedu for rare earth from > http://www.vlab.msi.umn.edu/resources/repaw/index.shtml > I used recommended hubbard potentials and spin polarization, but no > change. Generally I found convergence in (Sm,O) system to be difficult. Can > you kindly let me know which parameter set-up would determine successful > convergence in (Sm,O) system? > Regards, > Mohammed A. H. Khalafalla (PhD) > Taibah University > KSA > > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > -- > Dr. rer. nat. Thomas Brumme > Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry > Leipzig University > Phillipp-Rosenthal-Strasse 31 > 04103 Leipzig > > Tel: +49 (0)341 97 36456 > > email: [email protected] > >
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