[Pw_forum] Functionals, pseudopotentials, etc. for H2O ice

[Steven Kirk]

Hello,

Does anyone on this list have some recommendations for good functionals, 
pseudopotentials and other simulation configuration data (e.g. cutoffs) 
for PWSCF simulations of low-pressure tetrahedrally-coordinated H2O ice? 
I already have some crystal structure data to work with, but I need 
recommendations for the other simulation setup information.

One important requirement is that the topology of the charge density be 
accurate, so that charge density distribution on both covalent (sigma) 
and 'H-bond' bonding interactions is as accurately represented as 
possible. This suggests the use of ultrasoft pseudopotentials, but I'd 
be grateful for some advice on this.

Many thanks in advance,
Steve Kirk
-- 
Dr. Steven R. Kirk          <Steven.Kirk at htu.se, S.R.Kirk at physics.org>
Dept. of Computer Science, TMD               http://taconet.webhop.org
Univ. of Trollhattan/Uddevalla   Ph: +46 520 475318 Fax:+46 520 475399
P.O. Box 957 Trollhattan 461 29 SWEDEN