Search found 3 matches

by emurray
Tue Nov 08, 2016 12:34 pm
Forum: Improving ABINIT
Topic: Bug in get_kpt_fullbz (8.0.8b)
Replies: 0
Views: 4735

Bug in get_kpt_fullbz (8.0.8b)

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...
by emurray
Fri Jun 21, 2013 2:07 pm
Forum: Improving ABINIT
Topic: Typo in kptbounds input description
Replies: 0
Views: 2828

Typo in kptbounds input description

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...
by emurray
Sat Sep 11, 2010 3:35 am
Forum: Improving ABINIT
Topic: Using UPF files with a large number of mesh points
Replies: 1
Views: 3329

Using UPF files with a large number of mesh points

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...