[Wien] Fwd: Calculating the U

[georg@chem.au.dk]

There have been some reports on the mailing list that the supercell calculation
for NiO from the notes doesn't converge.

I have tested it and can see that the notes indicate that one should start the
constrained calculations from an atomic starting density. This is a bit brutal.
I have tested it starting from a converged (non-constrained) calculation and it
works perfectly. I have modified the notes. (see homepage)

Sorry that I haven't had time to look at it before now.

  Best wishes
   Georg


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm

----- End forwarded message -----


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm

----- End forwarded message -----


-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm