Thank you so much Kind regards On Sun, Jun 7, 2015 at 6:01 AM, Mehmet Topsakal <[email protected]> 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 <[email protected]> > 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. >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Mehmet Topsakal > Chemical Engineering and Materials Science, > University of Minnesota, Postdoctoral Associate, > www.researchgate.net/profile/Mehmet_Topsakal > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa.
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
