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: [email protected]
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