[CP2K:179] nonorthorhombic cells in QS

Juerg Hutter hut... at pci.uzh.ch
Fri Jul 13 09:09:06 CEST 2007


> Hi,
>
> I was looking at the CVS entries by vondele over the last two days and was
> wondering if this is an implementation
> of nonorthorhomic cells in QS.

Yes, it is a rather optimized (still some room for further optimization 
exists) implementation of non-orthogonal cells.
As always with brand new code special care and intensive testing is 
needed.
The GPW stress tensor seems to work, GAPW needs more work.

regards

Juerg




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