[Pw_forum] Constrained occupation

Jie Jiang jiejiangnc at gmail.com
Fri Nov 5 23:07:48 CET 2010


Dear PWscf,

It seems that I can define occupation by using 'occupations=from_input'.

Is the occupation constrained in the SCF iterations. Can I use this way
to calculate e-h excitation energy?

Thanks in advance,

Jie
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101105/68ba21d9/attachment.htm 


More information about the Pw_forum mailing list