[gpaw-users] Summary of IRC meeting #6

[Jens Jørgen Mortensen]

Short summary:

Full log is here:

   http://dcwww.camd.dtu.dk/~jensj/gpaw-stuff/irc-meeting-6.txt

Jun mentioned some problems getting the right MgO lattice constant for 
EXX+RPA.  The pure EXX lattice constant was 0.03 Å too large.  Jens 
Jørgen will try to reproduce that with the new EXX implementation in 
hybridg.py.

Use of LDA+U was discussed a bit.

Ask has submitted an ASE debian package to the debian people.  With a 
bit of luck the package will go into unstable, then testing and finally 
stable.  Since Ubuntu is based on Debian unstable it might turn up there 
in not so long time.

Ask would also like to make a GPAW package, but that is more complicated 
because of the C-code and the MPI version of GPAW.  Another question it 
how to package the PAW setups.

Jun mentioned some Li8O8 calculations that gave different energies for 
fd and pw mode, but this was most likely because 0.18 Å for fd-mode and 
600 eV for pw-mode was not completely converged.

Next meeting will be June 19.

Jens Jørgen