[Pw_forum] (no subject)

[Hande Ustunel]

Dear Anna,

The usual preliminary work that you should do before going into production
runs is to try to reproduce some experimental/previously published
theoretical results using the pseudopotentials you are interested in and
trying to see which one does better. The data you could reproduce includes
(but is definitely not limited to) bulk moduli, lattice constants, band
structures, phonon mode frequencies, properties of compounds etc. For bare
Ti, you might be hard-pressed to find data so perhaps something like TiO or
TiO2 properties would make your life easier.

Best,
Hande


-- 
Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande