Il 12/11/2012 21:36, Oleksandr Voznyy ha scritto:
Hi Francesco,
here is my input file. I have 4.38A lattice constant, so 6.05A is
definitely some wrong value (it is probably the Cd-Cd distance but not
the lattice constant).
Alex.
Thanks Alex, I see you are specifying an additional KB projector with
respect to default, while the PAO
basis type ou use is DZP as default. I see you also use a super-high 300
Ry real mesh cutoff, I used 100 Ry,
but I admit I did not systematically test on this, it is probably needed
for sharp densities from 4d Cd states.
I' ll try asap, thanks again. (BTW for lattice I tested around 4.3 A in
Wurtzite, 6.05 A is ZB lattice constant).
--
Dr. Francesco Tassone
Team Leader
Center for Nano-Science and Technology, IIT@POLIMI,
via G. Pascoli, 70/3
20133 Milano, Italy
tel: +39 02 2399 9880
