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

[Pietro Delugas]

Dear Molte

your system could be symmetric under operations made by a rotation + the 
time reversal operation, in fact these are  the operations that the 
no_t_rev option disables, not the time reversal per se.

does  the results  with and without t_rev compare correctly ?

best regards Pietro

On 08/04/20 12:57, Malte Sachs wrote:
> 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
>
>
>
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