From tone.kokalj at ijs.si Mon Sep 3 18:17:31 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 03 Sep 2012 18:17:31 +0200 Subject: [xcrysden] how to identify k-space axes in Fermi Surface picture In-Reply-To: References: <1346079384.4333.18.camel@catalyst.ijs.si> Message-ID: <1346689051.4279.8.camel@catalyst.ijs.si> On Mon, 2012-08-27 at 17:25 +0100, Kiyotaka Hammura wrote: > Dear Tone, > > I cannot find a window having a "Tools" option anywhere. That's precisely the point. I said you will need an extra XSF file that has the lattice vectors that match the reciprocal vectors in the BXSF file. This additional XSF file is loaded separately as: xcrysden --xsf file.xsf Example: in xcrysden's examples/FermiSurface/ directory, there is a BXSF file RhBulkFcc.bxsf.gz with the following content: BEGIN_BLOCK_BANDGRID_3D band_energies BANDGRID_3D_BANDS 3 32 32 32 0. 0. 0. -0.136738 0.136738 0.136738 0.136738 -0.136738 0.136738 0.136738 0.136738 -0.136738 ... the three lines containing the numbers "0.136738" are reciprocal vectors. An example of matching XSF file would be: CRYSTAL PRIMVEC 3.65663 3.65663 0.00000 3.65663 -0.00000 3.65663 0.00000 3.65663 3.65663 PRIMCOORD 1 1 Rh 0.0 0.0 0.0 Regards, -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From rahulagarwal3012 at gmail.com Wed Sep 12 09:34:57 2012 From: rahulagarwal3012 at gmail.com (rahul agarwal) Date: Wed, 12 Sep 2012 13:04:57 +0530 Subject: [xcrysden] install XCysden in redhat os Message-ID: i m trying to install XCrysDen on redhat os but i m facing some problem i can u help me ? the last out put lines are writing blow :- #------------------------------# # # # Compiling XCRYSDEN C-code # # # #------------------------------# cd C; make "TOPDIR=/usr/local/lib/xcrysden-1.5.53" compile make[1]: Entering directory `/usr/local/lib/xcrysden-1.5.53/C' make TOPDIR=/usr/local/lib/xcrysden-1.5.53 make[2]: Entering directory `/usr/local/lib/xcrysden-1.5.53/C' gcc -ffast-math -funroll-loops -fPIC -DUSE_FONTS -pedantic -Wall -DUSE_FONTS -I/usr/include/tcl8.5 -c detnsplit.c In file included from detnsplit.c:22:0: struct.h:47:19: fatal error: GL/gl.h: No such file or directory compilation terminated. make[2]: *** [detnsplit.o] Error 1 make[2]: Leaving directory `/usr/local/lib/xcrysden-1.5.53/C' make[1]: *** [compile] Error 2 make[1]: Leaving directory `/usr/local/lib/xcrysden-1.5.53/C' make: *** [src-C] Error 2 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120912/b7d135d7/attachment.htm From chindw at wfu.edu Wed Sep 12 16:09:54 2012 From: chindw at wfu.edu (David Chin) Date: Wed, 12 Sep 2012 10:09:54 -0400 Subject: [xcrysden] install XCysden in redhat os In-Reply-To: References: Message-ID: You need a devel package: mesa-libGL-devel Possibly others, too. -- David Chin, Ph.D. chindw at wfu.edu High Performance Computing Systems Analyst Office: +1.336.758.2964 Wake Forest University Mobile: +1.336.608.0793 Winston-Salem, NC Email-to-txt: 3366080793 at mms.att.net Google Talk: chindw at wfu.edu Web: http://www.wfu.edu/~chindw https://plus.google.com/108169173177119739731/about On Wed, Sep 12, 2012 at 3:34 AM, rahul agarwal wrote: > i m trying to install XCrysDen on redhat os but i m facing some problem i > can u help me ? > the last out put lines are writing blow :- > > > > #------------------------------# > # # > # Compiling XCRYSDEN C-code # > # # > #------------------------------# > > cd C; make "TOPDIR=/usr/local/lib/xcrysden-1.5.53" compile > make[1]: Entering directory `/usr/local/lib/xcrysden-1.5.53/C' > make TOPDIR=/usr/local/lib/xcrysden-1.5.53 > make[2]: Entering directory `/usr/local/lib/xcrysden-1.5.53/C' > gcc -ffast-math -funroll-loops -fPIC -DUSE_FONTS -pedantic -Wall > -DUSE_FONTS -I/usr/include/tcl8.5 -c detnsplit.c > In file included from detnsplit.c:22:0: > struct.h:47:19: fatal error: GL/gl.h: No such file or directory > compilation terminated. > make[2]: *** [detnsplit.o] Error 1 > make[2]: Leaving directory `/usr/local/lib/xcrysden-1.5.53/C' > make[1]: *** [compile] Error 2 > make[1]: Leaving directory `/usr/local/lib/xcrysden-1.5.53/C' > make: *** [src-C] Error 2 > > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > From rahulagarwal3012 at gmail.com Thu Sep 13 08:31:52 2012 From: rahulagarwal3012 at gmail.com (rahul agarwal) Date: Thu, 13 Sep 2012 12:01:52 +0530 Subject: [xcrysden] install XCysden in redhat os In-Reply-To: References: Message-ID: i tried your file but i m getting same problem no change in result On Wed, Sep 12, 2012 at 7:39 PM, David Chin wrote: > You need a devel package: > > mesa-libGL-devel > > Possibly others, too. > > -- > David Chin, Ph.D. > chindw at wfu.edu High Performance Computing Systems Analyst > Office: +1.336.758.2964 Wake Forest University > Mobile: +1.336.608.0793 Winston-Salem, NC > Email-to-txt: 3366080793 at mms.att.net Google Talk: chindw at wfu.edu > Web: http://www.wfu.edu/~chindw > https://plus.google.com/108169173177119739731/about > > > On Wed, Sep 12, 2012 at 3:34 AM, rahul agarwal > wrote: > > i m trying to install XCrysDen on redhat os but i m facing some problem i > > can u help me ? > > the last out put lines are writing blow :- > > > > > > > > #------------------------------# > > # # > > # Compiling XCRYSDEN C-code # > > # # > > #------------------------------# > > > > cd C; make "TOPDIR=/usr/local/lib/xcrysden-1.5.53" compile > > make[1]: Entering directory `/usr/local/lib/xcrysden-1.5.53/C' > > make TOPDIR=/usr/local/lib/xcrysden-1.5.53 > > make[2]: Entering directory `/usr/local/lib/xcrysden-1.5.53/C' > > gcc -ffast-math -funroll-loops -fPIC -DUSE_FONTS -pedantic -Wall > > -DUSE_FONTS -I/usr/include/tcl8.5 -c detnsplit.c > > In file included from detnsplit.c:22:0: > > struct.h:47:19: fatal error: GL/gl.h: No such file or directory > > compilation terminated. > > make[2]: *** [detnsplit.o] Error 1 > > make[2]: Leaving directory `/usr/local/lib/xcrysden-1.5.53/C' > > make[1]: *** [compile] Error 2 > > make[1]: Leaving directory `/usr/local/lib/xcrysden-1.5.53/C' > > make: *** [src-C] Error 2 > > > > > > _______________________________________________ > > XCrySDen mailing list > > XCrySDen at democritos.it > > http://www.democritos.it/mailman/listinfo/xcrysden > > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120913/2a698c11/attachment.htm From member at linkedin.com Mon Sep 24 07:56:45 2012 From: member at linkedin.com (zang chenpeng via LinkedIn) Date: Mon, 24 Sep 2012 05:56:45 +0000 (UTC) Subject: [xcrysden] =?utf-8?q?Fa=C3=A7a_parte_da_minha_rede_no_LinkedIn?= Message-ID: <1475550843.2238164.1348466205137.JavaMail.app@ela4-app2309.prod> LinkedIn ------------ zang chenpeng solicitou sua adi??o como uma conex?o no LinkedIn: ------------------------------------------ Eu gostaria de adicion?-lo ? minha rede profissional no LinkedIn. Aceitar convite de zang chenpeng http://www.linkedin.com/e/-fe5rcs-h7h5ymyz-48/V2kbc-S-ecaYaqU8y2MQlJBQAcaYZU7r_FU/blk/I265692106_125/3wOtCVFbmdxnSVFbm8JrnpKqlZJrmZzbmNJpjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfPkOclYSc34OejoRdz99bT5xp5EJtmRkbPoNcjwUe3sTdPwLrCBxbOYWrSlI/eml-comm_invm-b-in_ac-inv28/?hs=false&tok=1LsiGvcJD4XBo1 Visualizar perfil de zang chenpeng http://www.linkedin.com/e/-fe5rcs-h7h5ymyz-48/rso/205804753/WlQ0/name/128644874_I265692106_125/?hs=false&tok=1ophs_s1n4XBo1 ------------------------------------------ Voc? est? recebendo e-mails de convites. Este e-mail era para Andr? Pereira XCrysden. Saiba por que isto est? inclu?do: http://www.linkedin.com/e/-fe5rcs-h7h5ymyz-48/plh/http%3A%2F%2Fhelp%2Elinkedin%2Ecom%2Fapp%2Fanswers%2Fdetail%2Fa_id%2F4788/-GXI/?hs=false&tok=34gtZ-c3n4XBo1 (c) 2012, LinkedIn Corporation. 2029 Stierlin Ct, Mountain View, CA 94043 - EUA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120924/d94381c7/attachment.htm From ngangbam.singh5 at gmail.com Mon Sep 24 12:41:09 2012 From: ngangbam.singh5 at gmail.com (beda singh) Date: Mon, 24 Sep 2012 16:11:09 +0530 Subject: [xcrysden] K-point selection in the xcrysden for graphene Message-ID: Hi, Recently I have started using xcrysden and have some questions regarding the K-point selection. I have considered a graphene structure with two carbon atoms in the unit cell. From the K-path selection, I can see the primitive brillouin zone is hexagonal in structure and I can directly read coordinates of the symmetric points viz. Gamma, M and K in the reciprocal lattice. But when I increase the number of carbon atoms in the unit cell say four atoms or eight stoms, the primitive brillouin zone comes out not to be hexagonal but rectangular in shape which is wrong. I have checked my structure, there is nothing wrong with it and it is indeed graphene. I also tried by changing the shape and angle of crystall cell but all the time the primitive brillouin zone comes out rectangular. I am trying to find the bandstructure of graphene and other graphenelike structures but unable proceed. Please help me With Regards -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120924/bd029b39/attachment.htm From bedamani11 at gmail.com Tue Sep 25 09:25:16 2012 From: bedamani11 at gmail.com (bedamani singh) Date: Tue, 25 Sep 2012 12:55:16 +0530 Subject: [xcrysden] K path selection in xcrysden Message-ID: Hi, Recently I have started using xcrysden and have some questions regarding the K-point selection. I have considered a graphene structure with two carbon atoms in the unit cell. From the K-path selection, I can see the primitive brillouin zone is hexagonal in structure and I can directly read coordinates of the symmetric points viz. Gamma, M and K in the reciprocal lattice. But when I increase the number of carbon atoms in the unit cell say four atoms or eight stoms, the primitive brillouin zone comes out not to be hexagonal but rectangular in shape which is wrong. I have checked my structure, there is nothing wrong with it and it is indeed graphene. I also tried by changing the shape and angle of crystall cell but all the time the primitive brillouin zone comes out rectangular. I am trying to find the bandstructure of graphene and other graphenelike structures but unable to proceed. Please help Thanks in advance -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120925/8a9f87db/attachment.htm From yzunt at yahoo.com Wed Sep 26 11:52:59 2012 From: yzunt at yahoo.com (Yusuf Zuntu) Date: Wed, 26 Sep 2012 02:52:59 -0700 (PDT) Subject: [xcrysden] joining xcrysden with espresso Message-ID: <1348653179.50240.YahooMailNeo@web111216.mail.gq1.yahoo.com> Hi How can I join my Xcrysden with espresso for direct structure visualisation. am using xcrysden-1.5.53-bin-shared. Thank you -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120926/e450609d/attachment.htm From eariel99 at gmail.com Thu Sep 27 13:15:11 2012 From: eariel99 at gmail.com (Eduardo Ariel Menendez Proupin) Date: Thu, 27 Sep 2012 13:15:11 +0200 Subject: [xcrysden] joining xcrysden with espresso (Yusuf Zuntu) Message-ID: if you have prepared an input file, let's say inputfile.in , you visualize the structure with xcrysden --pwi inputfile.in The help is seen typing xcrysden --help 2012/9/27 > Send XCrySDen mailing list submissions to > xcrysden at democritos.it > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/xcrysden > or, via email, send a message with subject or body 'help' to > xcrysden-request at democritos.it > > You can reach the person managing the list at > xcrysden-owner at democritos.it > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of XCrySDen digest..." > > > Today's Topics: > > 1. joining xcrysden with espresso (Yusuf Zuntu) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 26 Sep 2012 02:52:59 -0700 (PDT) > From: Yusuf Zuntu > Subject: [xcrysden] joining xcrysden with espresso > To: "xcrysden at democritos.it" > Message-ID: > <1348653179.50240.YahooMailNeo at web111216.mail.gq1.yahoo.com> > Content-Type: text/plain; charset="us-ascii" > > Hi > How can I join my Xcrysden with espresso for direct structure > visualisation. > am using xcrysden-1.5.53-bin-shared. > Thank you > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/xcrysden/attachments/20120926/e450609d/attachment-0001.htm > > ------------------------------ > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > > End of XCrySDen Digest, Vol 56, Issue 7 > *************************************** > -- Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplicada Facultad de Ciencias Universidad Aut?noma de Madrid 28049 Madrid, Spain Phone: +34 91 497 6706 On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://fisica.ciencias.uchile.cl/~emenendez "*Padece, espera y trabaja para gentes que nunca conocer? y que a su vez padecer?n, esperar?n y trabajar?n para otros, que tampoco ser?n felices, pues el hombre ans?a siempre una felicidad situada m?s all? de la porci?n que le es otorgada. Pero la grandeza del hombre est? precisamente en querer mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay grandeza que conquistar, puesto que all? todo es jerarqu?a establecida, inc?gnita despejada, existir sin t?rmino, imposibilidad de sacrificio, reposo y deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro de su miseria, capaz de amar en medio de las plagas, el hombre puede hallar su grandeza, su m?xima medida en el Reino de este Mundo*". Alejo Carpentier, El reino de este mundo, (1949). "...man never knows for who he suffers and waits. He suffers and waits and works for peoples he will never meet, and who at the same time will suffer and wait and work for others who will also not be happy, as man always desires a happiness that is beyond the lot that he is given. But the greatness of man is precisely in wanting to improve what he is. In assigning himself Tasks. In the Kingdom of Heaven there is no greatness to conquer, for everything there is an established hierarchy, the unknown is unobscured, existence is without end, sacrifice, rest, and delight are impossibilities. Therefore, overwhelmed with hardships and Tasks, beautiful within his misery, capable of loving in the middle of calamity, man can only find his greatness, his full self-realization, in the Kingdom of this World." - Alejo Carpentier -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120927/e8502463/attachment.htm From tone.kokalj at ijs.si Thu Sep 27 16:57:55 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 27 Sep 2012 16:57:55 +0200 Subject: [xcrysden] install XCysden in redhat os In-Reply-To: References: Message-ID: <1348757875.4452.59.camel@catalyst.ijs.si> On Thu, 2012-09-13 at 12:01 +0530, rahul agarwal wrote: > i tried your file but i m getting same problem no change in result That cannot be the case. If you really installed the development version of libGL library, then there should be the GL/gl.h file (presumably in /usr/include; check with ls -l /usr/include/GL). Best regards, Tone > > On Wed, Sep 12, 2012 at 7:39 PM, David Chin wrote: > You need a devel package: > > mesa-libGL-devel > > Possibly others, too. > > -- > David Chin, Ph.D. > chindw at wfu.edu High Performance Computing > Systems Analyst > Office: +1.336.758.2964 Wake Forest University > Mobile: +1.336.608.0793 Winston-Salem, NC > Email-to-txt: 3366080793 at mms.att.net Google Talk: > chindw at wfu.edu > Web: http://www.wfu.edu/~chindw > https://plus.google.com/108169173177119739731/about > > > On Wed, Sep 12, 2012 at 3:34 AM, rahul agarwal > wrote: > > > i m trying to install XCrysDen on redhat os but i m facing > some problem i > > can u help me ? > > the last out put lines are writing blow :- > > > > > > > > #------------------------------# > > # # > > # Compiling XCRYSDEN C-code # > > # # > > #------------------------------# > > > > cd C; make "TOPDIR=/usr/local/lib/xcrysden-1.5.53" compile > > make[1]: Entering directory > `/usr/local/lib/xcrysden-1.5.53/C' > > make TOPDIR=/usr/local/lib/xcrysden-1.5.53 > > make[2]: Entering directory > `/usr/local/lib/xcrysden-1.5.53/C' > > gcc -ffast-math -funroll-loops -fPIC -DUSE_FONTS -pedantic > -Wall > > -DUSE_FONTS -I/usr/include/tcl8.5 -c detnsplit.c > > In file included from detnsplit.c:22:0: > > struct.h:47:19: fatal error: GL/gl.h: No such file or > directory > > compilation terminated. > > make[2]: *** [detnsplit.o] Error 1 > > make[2]: Leaving directory > `/usr/local/lib/xcrysden-1.5.53/C' > > make[1]: *** [compile] Error 2 > > make[1]: Leaving directory > `/usr/local/lib/xcrysden-1.5.53/C' > > make: *** [src-C] Error 2 > > > > > > > _______________________________________________ > > XCrySDen mailing list > > XCrySDen at democritos.it > > http://www.democritos.it/mailman/listinfo/xcrysden > > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From tone.kokalj at ijs.si Thu Sep 27 17:04:11 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 27 Sep 2012 17:04:11 +0200 Subject: [xcrysden] K-point selection in the xcrysden for graphene In-Reply-To: References: Message-ID: <1348758251.4452.65.camel@catalyst.ijs.si> On Mon, 2012-09-24 at 16:11 +0530, beda singh wrote: > Hi, > Recently I have started using xcrysden and have some questions > regarding the K-point selection. I have considered a graphene > structure with two carbon atoms in the unit cell. From the K-path > selection, I can see the primitive brillouin zone is hexagonal in > structure and I can directly read coordinates of the symmetric points > viz. Gamma, M and K in the reciprocal lattice. But when I increase the > number of carbon atoms in the unit cell say four atoms or eight stoms, > the primitive brillouin zone comes out not to be hexagonal but > rectangular in shape which is wrong. The shape of the Brillouin zone depends on the shape of your supercell. If you have chosen a rectangular supercell then also the corresponding Brillouin zone will be rectangular. Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From tone.kokalj at ijs.si Thu Sep 27 17:06:45 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 27 Sep 2012 17:06:45 +0200 Subject: [xcrysden] joining xcrysden with espresso (Yusuf Zuntu) In-Reply-To: References: Message-ID: <1348758405.4452.67.camel@catalyst.ijs.si> On Thu, 2012-09-27 at 13:15 +0200, Eduardo Ariel Menendez Proupin wrote: > if you have prepared an input file, let's say inputfile.in , you > visualize the structure with > > > xcrysden --pwi inputfile.in > > > The help is seen typing > > > xcrysden --help In addition to this, you will probably also need: xcrysden --pwo inputfile.out which will visualize the structures contained in the output file (in case you do structural relaxation or MD). Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From vkgudelli at gmail.com Sat Sep 29 08:49:23 2012 From: vkgudelli at gmail.com (vijaykumar gudelli) Date: Fri, 28 Sep 2012 23:49:23 -0700 Subject: [xcrysden] Reg: Polyhedrons in xcrysden Message-ID: Dear xcrysden users, I'm using XCrSDen-1.4.1bin-static version, I just want to ask one question regarding crystal structure option. Can we plot polyhedron for the crystal structures using xcrysden? Please help me for this option. Thanks in advance. -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120928/1d611d1f/attachment.htm From bedamani11 at gmail.com Sat Sep 29 10:08:19 2012 From: bedamani11 at gmail.com (bedamani singh) Date: Sat, 29 Sep 2012 13:38:19 +0530 Subject: [xcrysden] K-point selection in the xcrysden for graphene In-Reply-To: <1348758251.4452.65.camel@catalyst.ijs.si> References: <1348758251.4452.65.camel@catalyst.ijs.si> Message-ID: Thank you for the reply. I got the hexagonal Brillouin zone when a parallelogram supercell was taken. I am planning to study other graphene based systems. I really need to clarify this point. Thanks On Thu, Sep 27, 2012 at 8:34 PM, Tone Kokalj wrote: > On Mon, 2012-09-24 at 16:11 +0530, beda singh wrote: > > Hi, > > Recently I have started using xcrysden and have some questions > > regarding the K-point selection. I have considered a graphene > > structure with two carbon atoms in the unit cell. From the K-path > > selection, I can see the primitive brillouin zone is hexagonal in > > structure and I can directly read coordinates of the symmetric points > > viz. Gamma, M and K in the reciprocal lattice. But when I increase the > > number of carbon atoms in the unit cell say four atoms or eight stoms, > > the primitive brillouin zone comes out not to be hexagonal but > > rectangular in shape which is wrong. > > The shape of the Brillouin zone depends on the shape of your supercell. > If you have chosen a rectangular supercell then also the corresponding > Brillouin zone will be rectangular. > > Regards, Tone > > -- > Anton Kokalj > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia > (tel: +386-1-477-3523 // fax:+386-1-477-3822) > > Please, if possible, avoid sending me Word or PowerPoint attachments. > See: http://www.gnu.org/philosophy/no-word-attachments.html > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120929/a98bca87/attachment.htm