[Wien] Fwd: Calculating the U

[Chandrika]

Thank you very much Georg. That was most helpful.
Regards,
Chandrika

----- Original Message ----- 
From: <georg at chem.au.dk>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, June 07, 2007 5:53 PM
Subject: [Wien] Fwd: Calculating the U


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
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