[Wien] breaking time reversal symmetry without including Spin-orbit coupling?
Hong Jiang
jiang at fhi-berlin.mpg.de
Sun Sep 14 14:55:36 CEST 2008
Dear Prof. Blaha and Wien2k users,
This is maybe a silly question: Is it possible to do spin-polarized
LDA+U calculations without including spin orbit coupling?
What I want to do is to do LDA+U calculations without using any
symmetry. I generated the struct file without any geometry symmetry, and
then I start the LDA+U calculation with randomly generated Hermitian
density matrices, but after one SCF cycle, the density matrices become
time-reversal symmetric D (m,m) = D(-m, -m). I am wondering where is
this symmetry introduced. Any suggestion is highly appreciated.
Best regards,
Hong
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