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 from outputs that the
symmetry gives a "PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC", not even a
hexagonal structure. How is it possible for "symmetry" to convert a hexagonal
structure to an orthorhombic structure?
> symmetry (10:18:34) 2 missing 0.003u 0.012s 0:00.03 33.3% 0+0k 0+0io
> 0pf+0w ---------- ERROR ------------------ ERROR: (multiplicity of atom
> 1 )*(number of pointgroup-operations) ERROR: is NOT = (number of
> spacegroup-operations) ERROR: MULT: 1 ISYM: 6 NSYM
> 2 ERROR: Check your struct file with x sgroup ---------- ERROR
> ------------------ ---------- ERROR ------------------ ERROR: (multiplicity
> of atom 2 )*(number of pointgroup-operations) ERROR: is NOT =
> (number of spacegroup-operations) ERROR: MULT: 1 ISYM: 6
> NSYM 2 ERROR: Check your struct file with x sgroup ----------
> ERROR ------------------
I attached the "structure" and "structure_sgroup", Please look a look if you
can help. My wien2k is 11.1 version
Thanks so much,Wenmei
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