[QE-users] k-points grid with spin-orbit and non-collinear magnetism

[Malte Sachs]

Dear all,

I am performing non-collinear magnetic calculations with spin-orbit 
interactions with QE 6.5. As far as I have understand, for a 
ferromagnetic system time-reversal symmetry should be broken in this case.

Although the program detects the right magnetic double point group, the 
k-points grid is set up with time-reversal symmetry and I have to set 
the no_t_rev flag manually to disable this. Is there any reason why this 
isn't done by default (e.g. these calculations can be done safely with a 
more reduced k-points grid...)? Do I miss something?

Best regards,

Malte Sachs


-- 
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/


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