[Pw_forum] Convergence

[Mehmet Topsakal]

Dear Milwa,

Erbium has f-electrons and they are very tough in DFT calculations.

See http://cms.mpi.univie.ac.at/vasp/vasp/_elements_I.html
and
http://www.vlab.msi.umn.edu/resources/repaw/paper.pdf

You need to switch magnetization on (nspin=2)
Maybe you need to add U.
Also you need to control occupations using starting_ns_eigenvalue tag (
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp199024
)

For Er, you should use this potential:
http://www.vlab.msi.umn.edu/resources/repaw/Er/index.shtml

Good luck

On Sat, Jun 6, 2015 at 1:22 AM, Winfred Mulwa <mulwawinfred at gmail.com>
wrote:

> Dear all,
> I am doing the optical properties of TiO2 doped with Erbium, but my scf
> calculation
> is not converging. Please some body help. Attached is the input file.
> Kind regards
> Mulwa Winfred.
> D Phil Student, Computational Material Science Group,
> University of the Free State - QwaQwa,
> South Africa.
>
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-- 
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Associate,
www.researchgate.net/profile/Mehmet_Topsakal
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