[Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3

[Mohammed Khalafalla]

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 <thomas.brumme at uni-leipzig.de>
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
>
>
>
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>
> --
> 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: thomas.brumme at uni-leipzig.de
>
>
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