Bug in get_kpt_fullbz (8.0.8b)
Posted: Tue Nov 08, 2016 12:34 pm
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
for the following (unrealistic - made up to generate the error simply) input file
For example, I get the following
Code: Select all
--- !BUG
src_file: get_kpt_fullbz.F90
src_line: 163
mpi_rank: 0
message: |
nkpt_fullbz= 32 underestimated nn=29
...
Action : contact ABINIT group.
leave_new: decision taken to exit ...
for the following (unrealistic - made up to generate the error simply) input file
Code: Select all
kptopt 1
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ngkpt 2 2 2
acell 3*8.9
angdeg 3*30
ntypat 1
znucl 83
natom 2
typat 1 1
xred 3*0.0 3*0.47
ecut 10.0
toldfe 1.0d-6