[gpaw-users] Problems with Zn and Cd setups?

[Jakob Schiøtz]

Hi,

I noticed an extreme dependence of the lattice constants of Zn alloys when I vary the lattice spacing, and the energy of a simple Zn3Mg alloy varies a factor two when I vary the grid spacing between h=0.1 and h=0.18 Å!

I then looked at the PAW setup page on the web.  The bond length of Zn varies wildly with h, see the third graph here: https://wiki.fysik.dtu.dk/gpaw/setups/Zn.html  It does not look like it converges at all.

I looked a bit around, and found the same problem for Cd.  It looks like something is very wrong for these two elements.  The other neighboring elements have almost flat lines in these plots.

Best regards

Jakob

--
Jakob Schiøtz, Ph.D.
Associate professor (lektor)
Program coordinator, M.Sc. in Physics and Nanotechnology
(kandidatstudieleder, Fysik og Nanoteknologi)
CINF, Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.cinf.dtu.dk/~schiotz/