An error in band structure unfolding with spin_polarized
Hi,
I followed the example of the tutorial for Band structure unfolding but added
SpinComponents = spin_polarized
KPointsUseTimeReversal = no
An error occurs saying
At line 386 of file utils/unfold.F90 (unit = 10, file = '././unfold_gvec.dat')
Fortran runtime error: End of file
The source file from lines 382-389 reads (I use Octopus 11.1)
file_gvec = io_open('./unfold_gvec.dat', global_namespace, action='read')
read(file_gvec,*)
read(file_gvec,*)
do ik = 1, st%d%nik
read(file_gvec,*) vec_sc(1:3) ! <- This is line 386
call kpoints_to_absolute(sys%kpoints%latt, vec_sc(1:sys%space%dim), gvec_abs(1:sys%space%dim, ik))
end do
call io_close(file_gvec)
I found the problem is that st%d%nik
=34 with spin_polarized, however there are only 17 rows of data in unfold_gvec.dat (path_kpoints_grid%npoints
=17). So the error occurs when the code tries to read the 18th row of the data.
Did I use the band structure unfolding utility by mistake, or should I not use it with spin_polarized?
Thanks a lot!
Best regards,
Xiaosong
P.S. If I would like to get the unfolded band structure. Would it be possible if I change the code a little bit so that I read each of the 17 rows of data for two different spins, respectively?