[xcrysden] Re: XCrySDen digest, Vol 1 #100 - 2 msgs

[Zhufeng Hou]

Please see this website:
http://www.cryst.ehu.es/cryst/get_kvec.html
(The k-vector types and Brillouin zones of the space
groups)

I think it will be useful to you.

--- xcrysden-request@democritos.it wrote:

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> Today's Topics:
> 
>    1. On k-space path selection (Marcos Verissimo
> Alves)
>    2. Re: On k-space path selection (Tone Kokalj)
> 
> --__--__--
> 
> Message: 1
> Date: Wed, 14 Jun 2006 15:06:17 +0200 (CEST)
> From: "Marcos Verissimo Alves" <mverissi@ictp.it>
> To: xcrysden@democritos.it
> Subject: [xcrysden] On k-space path selection
> Reply-To: xcrysden@democritos.it
> 
> Hi all,
> 
> I am a newbie to XCrysDen, and I have a few basic
> questions about the
> k-point path selection feature on XCrysDen. I have
> an XSF file I generated
> from the output of an ab initio program unsupported
> by XCrysDen. To my
> delight I found that the program gives me the
> Brillouin Zone (BZ)
> automatically with high-symmetry points indicated.
> The questions are:
> 
> 1) Is this general, or does it come from a set of
> pre-defined BZs? I mean,
> if I enter any crystal structure and ask for the BZ,
> how are the
> high-symmetry points found?
> 
> 2) This one is not really related to XCrysDen, but I
> feel I might get some
> help here. Given three reciprocal space vectors, is
> there a way to use the
> Bilbao Crystallographic Server to tell me to which
> space group my lattice
> belongs to? This way, I could get the labels for the
> high-symmetry points
> of the BZ.
> 
> Thanks,
> 
> Marcos
> 
> -- 
> Dr. Marcos Verissimo Alves
> Post-Doctoral Fellow
> Condensed Matter and Statistical Physics Sector
> International Centre for Theoretical Physics
> Trieste, Italy
> 
> --------
> 
> I have become so addicted to vi that I try to exit
> OpenOffice by typing :wq!
> 
> 
> --__--__--
> 
> Message: 2
> Date: Wed, 14 Jun 2006 18:17:32 +0200 (CEST)
> Subject: Re: [xcrysden] On k-space path selection
> From: "Tone Kokalj" <tone.kokalj@ijs.si>
> To: xcrysden@democritos.it
> Reply-To: xcrysden@democritos.it
> 
> > I am a newbie to XCrysDen, and I have a few basic
> questions about the
> > k-point path selection feature on XCrysDen. I have
> an XSF file I enerated
> > from the output of an ab initio program
> unsupported by XCrysDen. To my
> > delight I found that the program gives me the
> Brillouin Zone (BZ)
> > automatically with high-symmetry points indicated.
> The questions are:
> >
> > 1) Is this general, or does it come from a set of
> pre-defined BZs? I mean,
> > if I enter any crystal structure and ask for the
> BZ, how are the
> > high-symmetry points found?
> 
> The labeling of the k-points is supported by a few
> Bravais lattice
> types, and is based on a lookup table of Peter
> Blaha: see last part
> of the file $XCRYSDEN_TOPDIR/Tcl/kLabels.tcl
> 
> In order for this labelling to work, there should be
> info about the
> Bravais lattice type in the XSF file. This is
> achieved by replacing the
> "CRYSTAL" keyword by:
> 
> DIM-GROUP
> 3 igroup
> 
> where "3" specifies 3 dimensional periodicity, and
> igroup the
> lattice type, in particular:
> 
> 1 ... primitive
> 2 ... A centered
> 3 ... B centered
> 4 ... C centered
> 5 ... face-centered (i.e. fcc)
> 6 ... body-cetered (i.e. bcc)
> 7 ... rhombohedral
> 8 ... hexagonal
> 9 ... trigonal
> 
> >
> > 2) This one is not really related to XCrysDen, but
> I feel I might get some
> > help here. Given three reciprocal space vectors,
> is there a way to use the
> > Bilbao Crystallographic Server to tell me to which
> space group my lattice
> > belongs to? This way, I could get the labels for
> the high-symmetry points
> > of the BZ.
> 
> I don't know.
> 
> Regard, Tone
> 
> 
> 
> --__--__--
> 
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> 
> End of XCrySDen Digest
> 


*************************************************
Zhu-feng Hou
P.O.Box1169#
Physics Department of Xiamen University
Xiamen,361005 P.R.China 
Tel:+86-592-2194744
**************************************************

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