BUG: tolsym doesn't work properly

goodluck · Post by **goodluck** » Mon Mar 24, 2014 10:21 am

.Version 7.6.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel13.0 computer)

I want to calculate a structure with space group 53 (D2h^7).
Because the atom postions do not have enough precisions, I want to set "tolsym 1e-4" to correctly find the space group No. 53. However, abinit crashes with a bug as follow (attached is the input and output files):

symspgr : problem with isym= 3
symrelconv(:,1,isym)= -1 0 0
symrelconv(:,2,isym)= 0 1 0
symrelconv(:,3,isym)= 0 0 -1
tnonsconv(:,isym)= 5.000000000000E-01 4.999977311185E-01 2.220446049250E-16
trialt(:)= 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00

--- !BUG
message: |
The space symmetry operation number 3
is not a (translated) root of unity
src_file: symspgr.F90
src_line: 240
...