[Pw_forum] PH_DFT+U_Occupation Matrix
iyad.ne at gmail.com
Fri Nov 25 18:50:48 CET 2011
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.
IYAD I. AL-QASIR, PhD
Department of Nuclear Engineering
North Carolina State University
Campus Box 7909
2500 Stinson Dr.
Raleigh, NC 27695-7909
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