[ase-users] advice on Dacapo vs GPAW; Dacapo installation

[Misha Monder]

Hello all,

I am a newbie to the wonderful world of electronic structure calculations. My research interests lie in using the above to understand surface reaction mechanisms for different catalysts. 

Most people in ab-initio catalysis use either VASP or Dacapo. I have been experimenting with GPAW for the model system I am interested in: S on Ni. Why did I choose GPAW? It is available for free and is being actively developed by the good people at CAMD. Also, I found the installation a little less forbidding than that for Dacapo.

Can I just canvas the people on this list as to their thoughts on using GPAW and Dacapo for electronic structure calculations for heterogeneous catalysis? Which would you use and why? 

I would also be very grateful for advice re installing Dacapo on a Mac. I have a MacPro running OSX 10.5. The installation instructions on the website seem a tad old.

Many thanks.

Cheers,
Misha Monder


Queen's  - RMC Fuel Cell Research CentreKingston, Ontario, Canada



      __________________________________________________________________
Yahoo! Canada Toolbar: Search from anywhere on the web, and bookmark your favourite sites. Download it now
http://ca.toolbar.yahoo.com.