[Wien] [SPAM?] RE: symmetry converts "hexagonal structure" to "orthorhombic structure"

[MingWenmei]

Dear Prof. Phlaha,
Thanks so much. inplance lattices should be of equal length. I did not find this minor difference before.  After this everything works.
Wenmei

> Date: Mon, 30 Apr 2012 08:55:43 +0200
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] symmetry converts "hexagonal structure" to "orthorhombic structure"
> 
> You created somehow a supercell, but you have a strange b-lattice parameter:
> 
>      7.59395   7.59396 155.16510  90.00000  90.00000 120.00000
> 
> Is it intended that a and b differ by 0.00001  ????
> 
> If you make them identical, everything works.
> 
> If you want them different, make them "clearly" different, since the symmetry programs
> have difficulty to recognize if there is a symmetry or not for this input.
> 
> PS: Hexagonal and orthorhombic lattices are quite close to each other. Try to span a
> "hexagonal lattice" with another unit cell which has angles of 90 degree !!!
> 
> Am 29.04.2012 18:37, schrieb MingWenmei:
> > 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: &! nbsp; 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
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> 
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120501/4d4fda06/attachment.htm>