Hello, I have two questions regarding phonon calculations of UO2: 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.
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? Note:occupation matrix represents the way of filling the electrons, for example for 5f levels, we have two* f *electrons (in case of UO2) so the matrix has 7x7 ( where *mi* and *mj* goes form -3 to +3), and there are 21 possibility of filling this matrix. Kindest Regards, _______________________________ IYAD I. AL-QASIR, PhD Research Associate Department of Nuclear Engineering North Carolina State University Campus Box 7909 2500 Stinson Dr. Raleigh, NC 27695-7909 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111125/60545131/attachment.htm