Bug in get_kpt_fullbz (8.0.8b)

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emurray
Posts: 3
Joined: Sat Sep 11, 2010 2:54 am

Bug in get_kpt_fullbz (8.0.8b)

Post by emurray » 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

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

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