[Wien] Cobalt- Optimization

[Björn Hülsen]

Hi,

I have done the volume optimization for Co a few weeks ago and my 
results are close to the experimental values. You can use the standard 
"vary volume with constant ratio A:B:C" option. But I think your struct 
file is wrong because your energies are about -2786 Ry and my total 
energies were around -5573 Ry. So maybe there is one Co atom missing in 
the unit cell.
Co has a hcp structure with two atoms (that are equivalent) at the 
positions:
atom 1 at x = 0.333333 y = 0.666666 z = 0.75 and
atom 2 at x = 0.666666 y = 0.333333 z = 0.25.
Your lattice parameters are ok.

Good luck
Bjoern

PS It is easier to open the attachment when the file ending is present 
and one has not to guess the format.

-- 
Björn Hülsen
Fritz-Haber-Institut
Faradayweg 4-6
14195 Berlin

phone:  +49 30 8413-4863
email:  huelsen at fhi-berlin.mpg.de
www:    www.fhi-berlin.mpg.de