[gpaw-users] Summary of IRC meeting

[Jens Jørgen Mortensen]

Hi!

Yesterdays IRC meeting was quite fun and useful - I think.  You can see 
the log file here:

   http://dcwww.camd.dtu.dk/~jensj/gpaw-stuff/irc-meeting-1.html

We will have the next meeting on Tuesday, December 20, same time, same 
place.

Here is a short summary:

Ehrenfest molecular dynamics (TDDFT combined with classical dynamics for 
nuclei) is working and will soon be merged to trunk.  Still some work to 
be done to make it simpler to use for someone that hasn't written the 
code ...

Peter Klüpfel is working on self-interaction correction and 
orbital-density dependent functionals.  Currently working on OEP to 
SIC.  The code is not in our SVN repository, but follows GPAW-trunk, so 
that it should be possible to merge it back some day.

I'm working on improving GPAW's plane-wave basis mode. The goal is to 
have something that is fast and efficient for small systems.  This 
should also make development of other features simpler - like 
calculating the stress tensor, which is something I'd like to have soon.

I'm also working together with Marcin on new PAW-setups.

Rolf has been looking at some problems with setups and has been 
comparing our numbers for scalar-relativistic atoms with numbers from 
NIST.  He will try to figure out why our numbers are not the same.

Ask is optimizing calculation of LCAO forces and will also soon start 
working on packages for ASE (and later GPAW) for the debian open science 
project.

Alexander is investigating ionic liquids - like calculating solvent free 
energies in water.  He is implementing a continuum solvent model for that.

It was mentioned that Elvar is working on QMMM, where the MM is a simple 
TIP3P model of water.

Falco has a working G0W0 code, but it needs optimization so currently 
only a few atoms can be handled.

Nichols mentioned that HDF5 input/output is working and encouraged 
people to try it and give feedback.

Ask would like a new release before the end of the year, so we should 
discuss that on the mailing list.

For the next meeting we will try to have an overview of all projects and 
then maybe also focus on a few particular topics and have more technical 
discussions about those.

That's it.

Jens Jørgen