Dear All,<br><br>Again, is it possible to do occupation constraint DFT calculations with PWscf?<br>Can the option 'occupations=from_input' do that?<br><br>If not, is there any suggestion on where and how to modify to include<br>
this function.<br><br>Thanks,<br><br>Jie <br><br><div class="gmail_quote">On Fri, Nov 5, 2010 at 7:20 PM, Jie Jiang <span dir="ltr"><<a href="mailto:jiejiangnc@gmail.com">jiejiangnc@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear All,<br><br>Does 'occupations=from_input' mean occupations of individual states<br>
are fixed ?<br><br>Can I define the occupations of the highest occupied state and lowest <br>unoccupied state to be 1 and 1 to calculate the electron-hole excitation<br>
energy?<br><br>Thanks for any comments.<br><font color="#888888"><br>Jie<br>
</font></blockquote></div><br>