[gpaw-users] LDOS with non-orthogonal unit cells

[Andrew Logsdail]

Hi all,

I hope you are all well - I am in need of some advice. I am still
relatively new to GPAW and so please excuse any naivety...

For my particular calculations, if I were to want the LDOS for specific
atoms within a rhombic unit cell, does anyone have any recommendations
for how this can be achieved?

After initial failure with the Wigner Seitz LDOS I've trawled the code
and literature and it seems I can only achieve it with an orthogonal
unit cell - however as can be expected changing my unit cell alters the
DOS for the system. Are there alternative methods?


With regards,


Andy


-- 


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