Hello,<br>I have two questions regarding phonon calculations of UO2:<br>1- Does QE support phonon calculations with DFT+U? When I try to apply this functional, I got a message " DFT+U " is not implemented yet for phonon calculations, Please confirm, or advice if there is an alternative way.<br>
<br>2- How can I monitor the occupation matrix of the correlated electrons. In case of DFT+U, there are many metastable states, so it is difficult to reach the true ground state. In literature (Phys. Rev B 79, 235125) they try to monitor this matrix and imposed an initial particular diagonalization, How can I control this in QE?<br>
<br>Note:occupation matrix represents the way of filling the electrons, for example for 5f levels, we have two<i> f </i>electrons (in case of UO2) so the matrix has 7x7 ( where <i>mi</i> and <i>mj</i> goes form -3 to +3), and there are 21 possibility of filling this matrix. <br clear="all">
<br><br>Kindest Regards,<br>_______________________________<br>IYAD I. AL-QASIR, PhD<br>Research Associate <br><br>Department of Nuclear Engineering<br>North Carolina State University<br>Campus Box 7909<br>2500 Stinson Dr.<br>
Raleigh, NC 27695-7909<br>