From xcrysden@democritos.it Wed Jun 14 14:06:17 2006 From: xcrysden@democritos.it (Marcos Verissimo Alves) Date: Wed, 14 Jun 2006 15:06:17 +0200 (CEST) Subject: [xcrysden] On k-space path selection Message-ID: <42416.10.50.40.120.1150290377.squirrel@webmail3.ictp.trieste.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! From xcrysden@democritos.it Wed Jun 14 17:17:32 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 14 Jun 2006 18:17:32 +0200 (CEST) Subject: [xcrysden] On k-space path selection In-Reply-To: <42416.10.50.40.120.1150290377.squirrel@webmail3.ictp.trieste.it> References: <42416.10.50.40.120.1150290377.squirrel@webmail3.ictp.trieste.it> Message-ID: <35869.130.251.188.249.1150301852.squirrel@nabiralnik.ijs.si> > 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 From xcrysden@democritos.it Sat Jun 24 18:13:14 2006 From: xcrysden@democritos.it (Mohamed Imran pK) Date: 24 Jun 2006 17:13:14 -0000 Subject: [xcrysden] lin 156 wish not found Message-ID: <20060624171314.12057.qmail@webmail7.rediffmail.com> This is a multipart mime message --Next_1151169194---0-202.54.124.152-12051 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline =0AI installed XCrysDen and I created both the folders Xcrysden_TOPDIR an= d Xcrysden_SCRATCH and set the environment variables.=0AWhen I type 'xcrysd= en' at the cygwin bash I get the following error: =0ALine 156: exec: wish n= ot found=0A=0A I use windows XP on P IV. =0APlease tell me how to rectify t= his.=0Athanks =0Aimran --Next_1151169194---0-202.54.124.152-12051 Content-type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline

=0A 
=0AI installed XCrysDen and I created both the folders Xcr= ysden_TOPDIR and Xcrysden_SCRATCH and set the environment variables.
=0A= When I type 'xcrysden' at the cygwin bash I get the following error:
= =0ALine 156: exec: wish not found
=0A
=0A I use windows XP on P IV. <= BR>=0APlease tell me how to rectify this.
=0Athanks
=0Aimran=0A

= =0A

=0A=0A --Next_1151169194---0-202.54.124.152-12051-- From xcrysden@democritos.it Sat Jun 24 18:37:28 2006 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Sat, 24 Jun 2006 10:37:28 -0700 (PDT) Subject: [xcrysden] lin 156 wish not found In-Reply-To: <20060624171314.12057.qmail@webmail7.rediffmail.com> Message-ID: <20060624173728.76249.qmail@web60320.mail.yahoo.com> Hi, Presumably you did not install Tcl/Tk on your PC. Here is a website you are interested: http://www.tcl.tk/ Bests, Eyvaz --- Mohamed Imran pK wrote: > > I installed XCrysDen and I created both the folders > Xcrysden_TOPDIR and Xcrysden_SCRATCH and set the > environment variables. > When I type 'xcrysden' at the cygwin bash I get the > following error: > Line 156: exec: wish not found > > I use windows XP on P IV. > Please tell me how to rectify this. > thanks > imran __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From xcrysden@democritos.it Wed Jun 14 14:06:17 2006 From: xcrysden@democritos.it (Marcos Verissimo Alves) Date: Wed, 14 Jun 2006 15:06:17 +0200 (CEST) Subject: [xcrysden] On k-space path selection Message-ID: <42416.10.50.40.120.1150290377.squirrel@webmail3.ictp.trieste.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! From xcrysden@democritos.it Wed Jun 14 17:17:32 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 14 Jun 2006 18:17:32 +0200 (CEST) Subject: [xcrysden] On k-space path selection In-Reply-To: <42416.10.50.40.120.1150290377.squirrel@webmail3.ictp.trieste.it> References: <42416.10.50.40.120.1150290377.squirrel@webmail3.ictp.trieste.it> Message-ID: <35869.130.251.188.249.1150301852.squirrel@nabiralnik.ijs.si> > 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 From xcrysden@democritos.it Sat Jun 24 18:13:14 2006 From: xcrysden@democritos.it (Mohamed Imran pK) Date: 24 Jun 2006 17:13:14 -0000 Subject: [xcrysden] lin 156 wish not found Message-ID: <20060624171314.12057.qmail@webmail7.rediffmail.com> This is a multipart mime message --Next_1151169194---0-202.54.124.152-12051 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline =0AI installed XCrysDen and I created both the folders Xcrysden_TOPDIR an= d Xcrysden_SCRATCH and set the environment variables.=0AWhen I type 'xcrysd= en' at the cygwin bash I get the following error: =0ALine 156: exec: wish n= ot found=0A=0A I use windows XP on P IV. =0APlease tell me how to rectify t= his.=0Athanks =0Aimran --Next_1151169194---0-202.54.124.152-12051 Content-type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline

=0A 
=0AI installed XCrysDen and I created both the folders Xcr= ysden_TOPDIR and Xcrysden_SCRATCH and set the environment variables.
=0A= When I type 'xcrysden' at the cygwin bash I get the following error:
= =0ALine 156: exec: wish not found
=0A
=0A I use windows XP on P IV. <= BR>=0APlease tell me how to rectify this.
=0Athanks
=0Aimran=0A

= =0A

=0A=0A --Next_1151169194---0-202.54.124.152-12051-- From xcrysden@democritos.it Sat Jun 24 18:37:28 2006 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Sat, 24 Jun 2006 10:37:28 -0700 (PDT) Subject: [xcrysden] lin 156 wish not found In-Reply-To: <20060624171314.12057.qmail@webmail7.rediffmail.com> Message-ID: <20060624173728.76249.qmail@web60320.mail.yahoo.com> Hi, Presumably you did not install Tcl/Tk on your PC. Here is a website you are interested: http://www.tcl.tk/ Bests, Eyvaz --- Mohamed Imran pK wrote: > > I installed XCrysDen and I created both the folders > Xcrysden_TOPDIR and Xcrysden_SCRATCH and set the > environment variables. > When I type 'xcrysden' at the cygwin bash I get the > following error: > Line 156: exec: wish not found > > I use windows XP on P IV. > Please tell me how to rectify this. > thanks > imran __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com