Dear All, Again, is it possible to do occupation constraint DFT calculations with PWscf? Can the option 'occupations=from_input' do that?
If not, is there any suggestion on where and how to modify to include this function. Thanks, Jie On Fri, Nov 5, 2010 at 7:20 PM, Jie Jiang <jiejiangnc at gmail.com> wrote: > Dear All, > > Does 'occupations=from_input' mean occupations of individual states > are fixed ? > > Can I define the occupations of the highest occupied state and lowest > unoccupied state to be 1 and 1 to calculate the electron-hole excitation > energy? > > Thanks for any comments. > > Jie > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101105/7a287514/attachment-0001.htm
