[Pw_forum] Convergence

[Winfred Mulwa]

Thank you so much
Kind regards

On Sun, Jun 7, 2015 at 6:01 AM, Mehmet Topsakal <mtopsaka at umn.edu> wrote:

> 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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>



-- 
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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