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 <mulwawinf...@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. > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > 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
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