[Pw_forum] Constrained occupation

[Stefano Baroni]

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
> 
> 
> 
> 
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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