[Wien] symmetry converts "hexagonal structure" to "orthorhombic structure"

MingWenmei iphyboy at hotmail.com
Sun Apr 29 18:37:51 CEST 2012


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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