Hellow!
I’m trying to calculating the band structure of a given system using hybrid functional (PBE0). I tried using the option KPTOPT == 0 and supplying both the Monkhost Pack grid with suitable weights and the k-path for the bands with wtk == 0. But the option KPTOPT == 0 is not available for Hartree-Fock calculations, I got the following message:
— !ERROR
src_file: m_fock.F90
src_line: 825
mpi_rank: 38
message: |
Hartree-Fock option can not be used with option kptopt=0.
…
What should I do? Is there a way to calculating the BS using hybrids functionals? Thanks in advance.
Adriano Martins