ABINIT Discussion Forums

It looks like there's an issue with the k-point generation that's hit when using several shifted grids with a small angle rhombohedral cell. For example, I get the following --- !BUG src_file: get_kpt_fullbz.F90 src_line: 163 mpi_rank: 0 message: | nkpt_fullbz= 32 underestimated nn=29 ... Action : c...

At the bottom of the description of the kptbounds input variable - m where the lengths of the segments is given explicitly for rhombodedral lattices, the relative length for Gamma-T is half what it should be following the convention that was used here. There it's stated that l(Gamma-T)=1/(2*c) and l...

I was testing a UPF pseudopotential with 2000 mesh points and I noticed it would cause abinit to exit when it tried to read the projector section. It seems that the section that reads the number of mesh points for the projector is read with the format '(i6)'. Since UPF files seem to usually have 3 l...