[gpaw-users] ?spam? non-orthorhombic unit cells

[Andrew Logsdail]

Hi Daniel,

I can tell you I use rhombic unit cells without a problem, and have
confirmed the validity of these calculations with Jens Jorgen.

However for some analysis (e.g. ELF plots in gOpenMol) you do need to
then convert back to an orthogonal unit cell once you have optimised
your geometry. But no doubt you will find this as you get to it.

All the best,


Andy

On 29/11/10 20:43, Daniel Torres wrote:
> Hi,
> Does the current GPAW release perform geometry optimizations on 
> non-orthorhombic unit cells?
> Thanks and best regads
> Daniel
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-- 


Andrew James Logsdail

Computational Chemistry
School of Chemistry
College of Engineering and Physical Sciences
University of Birmingham
Edgbaston
B15 2TT

T: +44(0)121 414 7479
F: +44(0)121 414 4403
E: ajl340 at bham.ac.uk