[Pw_forum] Constrained occupation

Stefano Baroni baroni at sissa.it
Sat Nov 6 22:10:31 CET 2010


Also, be advised that the larger the system, the more \delta SCF energies would approach KS orbital energies, because the charge-density distribution of an extended wavefunction tends to zero with the system size ... SB

On Nov 6, 2010, at 10:03 PM, Paolo Giannozzi wrote:

> 
> On Nov 6, 2010, at 21:40 , Jie Jiang wrote:
> 
>> One thing I would like to emphasis is that I want to constrain  
>> electron
>> occupations of Kohn-Sham orbitals instead of atomic-like levels. The
>> method is usually called Delta-scf DFT
> 
> you can do this if you use the Gamma-point (k=0) only, not in general
> 
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101106/316a8ee1/attachment.htm 


More information about the Pw_forum mailing list