Dear all,
I met a serious problem in the initialization of my structure. It is a
hexagonal supercell. Before x symmetry everything goes well: x group generates
a hexagonal supercell with 6 symmetry matrices. But x symmetry always crashes
down with the following error message. Also I found
You created somehow a supercell, but you have a strange b-lattice parameter:
7.59395 7.59396 155.16510 90.0 90.0 120.0
Is it intended that a and b differ by 0.1
If you make them identical, everything works.
If you want them different, make them clearly different,
Someone (Peter?) will need to answer this -- I reproduce what you find
and I don't see it immediately.
But on a deeper level, why are you choosing a cell without inversion
symmetry? I suspect that if you analyze a bit more you will find one
with inversion symmetry which will be faster as well as
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