mulwawinfred at gmail.com
Sun Jun 7 09:28:03 CEST 2015
Thank you so much
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
> 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 (
> For Er, you should use this potential:
> Good luck
> On Sat, Jun 6, 2015 at 1:22 AM, Winfred Mulwa <mulwawinfred at gmail.com>
>> Dear all,
>> I am doing the optical properties of TiO2 doped with Erbium, but my scf
>> 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.
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Mehmet Topsakal
> Chemical Engineering and Materials Science,
> University of Minnesota, Postdoctoral Associate,
> Pw_forum mailing list
> Pw_forum at pwscf.org
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
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