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 pens?e - 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
