Is there a bug in genppt when mapping the k points to the first Brillouin zone

[Youzhao Lan]

Dear all,
I tried to modify the first parameter of genppt subroutine from .false. to .true. for mapping the k points to the first Brillouin zone.
When I ran task 125 using the elk 9.6.8 and elk 8.8.26, I met the following error:

Info(nonlinopt):     22 of     27 k-points
Error(findkpt): equivalent k-point not in set
Info(nonlinopt):      2 of     27 k-points
 Requested k-point :  -0.3333333333     -0.3333333333     -0.6666666667
Info(nonlinopt):      9 of     27 k-points

and when using the elk 7.1.14, it works fine.

elk.in file is attached.
Any help will be appreciated.

Best regards.
Youzhao Lan
China

[J. K. Dewhurst]

Hi Youzhao,

If you modify the code it can behave in unexpected ways. For example, some routines expect the k-point set to be on the [0,1) interval instead of in the first Brillouin zone.

Regards,
Kay.