From palex at infis.ufu.br Thu Sep 1 22:08:01 2011 From: palex at infis.ufu.br (Paulo Alex da Silva Carvalho) Date: Thu, 1 Sep 2011 17:08:01 -0300 Subject: [xcrysden] error on reading a pwscf output file Message-ID: Dear all I am trying to open an output file of pw.x calculation and i am getting the following error: ERROR: wrong number of fields (3) in atomic coordinates, should be 4 or 7 ERROR: wrong number of fields (3) in atomic coordinates, should be 4 or 7 while executing "exec $system(BINDIR)/xsf2xsf $filedir $filedir.raw 2" ("eval" body line 1) invoked from within "eval {exec $system(BINDIR)/xsf2xsf $filedir $filedir.raw} $xcMisc(reduce_to)" (procedure "xsfOpen" line 26) invoked from within "xsfOpen $program_output .mesa" (procedure "openExtStruct" line 183) invoked from within "openExtStruct 3 crystal external {sh /Users/palex/XCrySDen-1.5.24-src/scripts/dummy.sh} pwo2xsf.xsf {PWSCF Output File} ANGS -preset pwOutputPreset" invoked from within ".menu.vmfile.menu.pwscf invoke active" ("uplevel" body line 1) invoked from within "uplevel #0 [list $w invoke active]" (procedure "tk::MenuInvoke" line 50) invoked from within "tk::MenuInvoke .menu.vmfile.menu.pwscf 1" (command bound to event) I don't know why he "thinks" there is only 3 fields in atomic coordinates, since there is 4: the atomic symbol and the 3 spatial coordinates. Anyone have an idea of what is going on? One more thing. It works with my old output files (pwscf 4.1) but not with the new ones (pwscf 4.3.1) thanks Paulo Alex -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20110901/940f4488/attachment.htm From tone.kokalj at ijs.si Thu Sep 8 11:11:00 2011 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 08 Sep 2011 11:11:00 +0200 Subject: [xcrysden] installation error In-Reply-To: <1314246042.42801.YahooMailNeo@web39413.mail.mud.yahoo.com> References: <1314246042.42801.YahooMailNeo@web39413.mail.mud.yahoo.com> Message-ID: <1315473060.11711.29.camel@catalyst.ijs.si> On Wed, 2011-08-24 at 21:20 -0700, bamidele ibrahim wrote: > > > Dear all, > > I am a new user of xcryden. I am trying to install xcryden by > following the instruction on > http://conquer-ur-computer.blogspot.com/2010/12/how-to-install-xcrysden-in-ubuntu-linux.html?. > After given the command make all, the following error appears; > > shankland.h:4: fatal error: meschach/matrix2.h: No such file or > directory > compilation terminated. > make[2]: *** [fft3d.o] Error 1 > make[2]: Leaving directory `/home/adetunji/XCrySDen-1.5.24-src-all/C' > make[1]: *** [compile] Error 2 > make[1]: Leaving directory `/home/adetunji/XCrySDen-1.5.24-src-all/C' The new versions of xcrysden requires a meschach and fftw libraries. Meschash libraries can be obtained on: http://www.netlib.org/c/meschach/ and fftw on: www.fftw.org You may also download and try a complied version of xcrysden instead of compiling a source code yourself. 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 tone.kokalj at ijs.si Thu Sep 8 11:11:58 2011 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 08 Sep 2011 11:11:58 +0200 Subject: [xcrysden] error on reading a pwscf output file In-Reply-To: References: Message-ID: <1315473118.11711.30.camel@catalyst.ijs.si> On Thu, 2011-09-01 at 17:08 -0300, Paulo Alex da Silva Carvalho wrote: > Dear all > > > I am trying to open an output file of pw.x calculation and i am > getting the following error: > > > ERROR: wrong number of fields (3) in atomic coordinates, should be 4 > or 7 Nobody can help unless you provide the output file. 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 tone.kokalj at ijs.si Thu Sep 15 15:38:27 2011 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 15 Sep 2011 15:38:27 +0200 Subject: [xcrysden] xcrysden for macosx Message-ID: <1316093907.3152.52.camel@catalyst.ijs.si> Hello everybody, I would like to inform you that -- thanks to David Strubbe -- the macosx compiled version of xcrysden 1.5.24 is available in the xcrysden's download page. 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 zucco at dipteris.unige.it Thu Sep 15 17:25:09 2011 From: zucco at dipteris.unige.it (Marino Vetuschi Zuccolini) Date: Thu, 15 Sep 2011 17:25:09 +0200 Subject: [xcrysden] xcrysden for macosx In-Reply-To: <1316093907.3152.52.camel@catalyst.ijs.si> References: <1316093907.3152.52.camel@catalyst.ijs.si> Message-ID: <1C11BB4E-DE18-4E20-B649-7F6275666A30@dipteris.unige.it> Great! Thank you Tone and David. How do you solved the problem of window flickering? Thanks again m. On 15 Sep 2011, at 15:38, Tone Kokalj wrote: > Hello everybody, > > I would like to inform you that -- thanks to David Strubbe -- the macosx > compiled version of xcrysden 1.5.24 is available in the xcrysden's > download page. > > 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 > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden ******************************************************* Marino Vetuschi Zuccolini zucco at dipteris.unige.it Researcher / Geochemist Laboratory of Geochemistry DIPartimento per lo studio della TErra e delle sue RISorse - Universit? di Genova Tel. ++39 010 3538136 Fax. ++39 010 352169 Corso Europa 26, 16132 - Genova - Italy From chad.junkermeier.ctr at nrl.navy.mil Thu Sep 15 17:57:02 2011 From: chad.junkermeier.ctr at nrl.navy.mil (Chad Junkermeier) Date: Thu, 15 Sep 2011 11:57:02 -0400 Subject: [xcrysden] xcrysden for macosx In-Reply-To: <1316093907.3152.52.camel@catalyst.ijs.si> References: <1316093907.3152.52.camel@catalyst.ijs.si> Message-ID: <03C3DA18-A62A-4328-BC77-B246D7DC78ED@nrl.navy.mil> Hello, I just downloaded and installed the semishared version. After using ./xcConfigure and sourcing .bashrc I tried to run xcrysden. After much of the usual preamble appeared in the terminal window I got the following error message: /Users/junky/XCrySDen-1.5.24-bin-semishared/xcrysden: line 165: /Users/junky/XCrySDen-1.5.24-bin-semishared/bin/scripts/xcLib.sh: No such file or directory When I looked in the bin directory there was no scripts directory. Chad Junkermeier, Ph.D. NRC Post-Doctoral Associate Naval Research Laboratory 4555 Overlook Ave, S.W. Washington DC 20375 On Sep 15, 2011, at 9:38 AM, Tone Kokalj wrote: > Hello everybody, > > I would like to inform you that -- thanks to David Strubbe -- the macosx > compiled version of xcrysden 1.5.24 is available in the xcrysden's > download page. > > 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 > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden From jmmorbec at gmail.com Thu Sep 15 21:28:04 2011 From: jmmorbec at gmail.com (Juliana Morbec) Date: Thu, 15 Sep 2011 16:28:04 -0300 Subject: [xcrysden] isovalue Message-ID: Hello! I am plotting the charge density (3D) of a system, and I am bit confused about the relation between the isovalue (isosurface) and the total charge density. Please, can someone help me? When I set isovalue = 0.1, what is the value of the total charge density? Is the total charge density equal 0.1 electrons/bohr^3? Thanks in advance! Juliana M. Morbec ------------------------------------------------------------------------------------------------------ Prof. Dr. Juliana M. Morbec Theoretical Condensed Matter Physics Universidade Federal de Alfenas (Federal University of Alfenas - Brazil) Tel: ++ 55 35 3299 1466 Homepage: http://jmorbec.com ------------------------------------------------------------------------------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20110915/896d5c71/attachment.htm From palex at infis.ufu.br Fri Sep 16 04:01:14 2011 From: palex at infis.ufu.br (Paulo Alex da Silva Carvalho) Date: Thu, 15 Sep 2011 23:01:14 -0300 Subject: [xcrysden] xcrysden for macosx In-Reply-To: <03C3DA18-A62A-4328-BC77-B246D7DC78ED@nrl.navy.mil> References: <1316093907.3152.52.camel@catalyst.ijs.si> <03C3DA18-A62A-4328-BC77-B246D7DC78ED@nrl.navy.mil> Message-ID: Dear Tone and David I tried the two compiled packages, but the flickering persists on Lion. Did you succeed in remove this flickering on Lion osx. If so, how to do it? Please. Thank you Regards Prof. Paulo Alex da Silva Carvalho Instituto de F?sica Campus de Patos de Minas Universidade Federal de Uberl?ndia On quinta-feira, 15 de setembro de 2011 at 12:57, Chad Junkermeier wrote: > Hello, > I just downloaded and installed the semishared version. After using ./xcConfigure and sourcing .bashrc I tried to run xcrysden. After much of the usual preamble appeared in the terminal window I got the following error message: > > /Users/junky/XCrySDen-1.5.24-bin-semishared/xcrysden: line 165: /Users/junky/XCrySDen-1.5.24-bin-semishared/bin/scripts/xcLib.sh: No such file or directory > > > When I looked in the bin directory there was no scripts directory. > > > Chad Junkermeier, Ph.D. > NRC Post-Doctoral Associate > Naval Research Laboratory > 4555 Overlook Ave, S.W. > Washington DC 20375 > > > > > > On Sep 15, 2011, at 9:38 AM, Tone Kokalj wrote: > > > Hello everybody, > > > > I would like to inform you that -- thanks to David Strubbe -- the macosx > > compiled version of xcrysden 1.5.24 is available in the xcrysden's > > download page. > > > > 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 > > > > _______________________________________________ > > XCrySDen mailing list > > XCrySDen at democritos.it (mailto:XCrySDen at democritos.it) > > http://www.democritos.it/mailman/listinfo/xcrysden > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it (mailto: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/20110915/7cee2e82/attachment.htm From dstrubbe at civet.berkeley.edu Fri Sep 16 08:37:34 2011 From: dstrubbe at civet.berkeley.edu (David Strubbe) Date: Thu, 15 Sep 2011 23:37:34 -0700 Subject: [xcrysden] xcrysden for macosx In-Reply-To: References: <1316093907.3152.52.camel@catalyst.ijs.si> <03C3DA18-A62A-4328-BC77-B246D7DC78ED@nrl.navy.mil> Message-ID: Hi Paulo, I only have Snow Leopard and didn't see the flickering. Perhaps the issue is different between these versions of the operating system. David On Thu, Sep 15, 2011 at 7:01 PM, Paulo Alex da Silva Carvalho < palex at infis.ufu.br> wrote: > Dear Tone and David > > I tried the two compiled packages, but the flickering persists on Lion. Did > you succeed in remove this flickering on Lion osx. If so, how to do it? > Please. > > Thank you > > Regards > > Prof. Paulo Alex da Silva Carvalho > Instituto de F?sica > Campus de Patos de Minas > Universidade Federal de Uberl?ndia > > On quinta-feira, 15 de setembro de 2011 at 12:57, Chad Junkermeier wrote: > > Hello, > I just downloaded and installed the semishared version. After using > ./xcConfigure and sourcing .bashrc I tried to run xcrysden. After much of > the usual preamble appeared in the terminal window I got the following error > message: > > /Users/junky/XCrySDen-1.5.24-bin-semishared/xcrysden: line 165: > /Users/junky/XCrySDen-1.5.24-bin-semishared/bin/scripts/xcLib.sh: No such > file or directory > > > When I looked in the bin directory there was no scripts directory. > > > Chad Junkermeier, Ph.D. > NRC Post-Doctoral Associate > Naval Research Laboratory > 4555 Overlook Ave, S.W. > Washington DC 20375 > > > > > > On Sep 15, 2011, at 9:38 AM, Tone Kokalj wrote: > > Hello everybody, > > I would like to inform you that -- thanks to David Strubbe -- the macosx > compiled version of xcrysden 1.5.24 is available in the xcrysden's > download page. > > 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 > > _______________________________________________ > 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 > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20110915/156ea5d2/attachment.htm From sebastijan.peljhan at ijs.si Mon Sep 19 10:36:49 2011 From: sebastijan.peljhan at ijs.si (Sebastijan Peljhan) Date: Mon, 19 Sep 2011 10:36:49 +0200 Subject: [xcrysden] xcrysden for macosx In-Reply-To: <03C3DA18-A62A-4328-BC77-B246D7DC78ED@nrl.navy.mil> References: <1316093907.3152.52.camel@catalyst.ijs.si> <03C3DA18-A62A-4328-BC77-B246D7DC78ED@nrl.navy.mil> Message-ID: <1316421409.3048.12.camel@surf> Hello, Chad. Regarding on a xcrysden error you probably misconfigured XCRYSDEN_TOPDIR in a .bashrc file. You should try just "/Users/junky/XCrySDen-1.5.24-bin-semishared/" without "bin/" at the end and this would probably solve your problem. Kind regards, Sebastijan On Thu, 2011-09-15 at 11:57 -0400, Chad Junkermeier wrote: > Hello, > I just downloaded and installed the semishared version. After using ./xcConfigure and sourcing .bashrc I tried to run xcrysden. After much of the usual preamble appeared in the terminal window I got the following error message: > > /Users/junky/XCrySDen-1.5.24-bin-semishared/xcrysden: line 165: /Users/junky/XCrySDen-1.5.24-bin-semishared/bin/scripts/xcLib.sh: No such file or directory > > > When I looked in the bin directory there was no scripts directory. > > > Chad Junkermeier, Ph.D. > NRC Post-Doctoral Associate > Naval Research Laboratory > 4555 Overlook Ave, S.W. > Washington DC -- Sebastijan Peljhan Department of Physical and Organic Chemistry "Jozef Stefan" Institute Jamova 39 1000 Ljubljana Slovenia tel.:+386 1 4773 523 fax.:+386 1 4773 822 email: sebastijan.peljhan at IJS.SI From tone.kokalj at ijs.si Thu Sep 22 19:23:27 2011 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 22 Sep 2011 19:23:27 +0200 Subject: [xcrysden] isovalue In-Reply-To: References: Message-ID: <1316712207.3150.29.camel@catalyst.ijs.si> On Thu, 2011-09-15 at 16:28 -0300, Juliana Morbec wrote: > I am plotting the charge density (3D) of a system, and I am bit > confused about the relation between the isovalue (isosurface) and the > total charge density. Please, can someone help me? > When I set isovalue = 0.1, what is the value of the total charge > density? Is the total charge density equal 0.1 electrons/bohr^3? xcrysden does not make any assumption on the unit. It simply takes what is the datafile. This means that the unit was set by the creator of the datafile. If the datafile creator used the unit of e/bohr^3 then the isovalue number is in this unit. Instead, if the datafile creator used the unit of e/Angstrom^3 then the numbers are in this units. 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 22 19:33:35 2011 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 22 Sep 2011 19:33:35 +0200 Subject: [xcrysden] xcrysden for macosx In-Reply-To: References: <1316093907.3152.52.camel@catalyst.ijs.si> <03C3DA18-A62A-4328-BC77-B246D7DC78ED@nrl.navy.mil> Message-ID: <1316712815.3150.35.camel@catalyst.ijs.si> On Thu, 2011-09-15 at 23:01 -0300, Paulo Alex da Silva Carvalho wrote: > Dear Tone and David > > > I tried the two compiled packages, but the flickering persists on > Lion. Did you succeed in remove this flickering on Lion osx. If so, > how to do it? Please. Since I do not have any mac computer I cannot help here. But I am curious how severe is this flickering: does it make the program useless? 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 palex at infis.ufu.br Thu Sep 22 21:44:51 2011 From: palex at infis.ufu.br (Paulo Alex da Silva Carvalho) Date: Thu, 22 Sep 2011 16:44:51 -0300 Subject: [xcrysden] xcrysden for macosx In-Reply-To: <1316712815.3150.35.camel@catalyst.ijs.si> References: <1316093907.3152.52.camel@catalyst.ijs.si> <03C3DA18-A62A-4328-BC77-B246D7DC78ED@nrl.navy.mil> <1316712815.3150.35.camel@catalyst.ijs.si> Message-ID: Yes Tone, it does! Regards Prof. Paulo Alex da Silva Carvalho Instituto de F?sica Campus de Patos de Minas Universidade Federal de Uberl?ndia On quinta-feira, 22 de setembro de 2011 at 14:33, Tone Kokalj wrote: > On Thu, 2011-09-15 at 23:01 -0300, Paulo Alex da Silva Carvalho wrote: > > Dear Tone and David > > > > > > I tried the two compiled packages, but the flickering persists on > > Lion. Did you succeed in remove this flickering on Lion osx. If so, > > how to do it? Please. > > Since I do not have any mac computer I cannot help here. But I am > curious how severe is this flickering: does it make the program useless? > > 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 (mailto: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/20110922/ad1a9f3e/attachment.htm From member at linkedin.com Fri Sep 23 08:04:12 2011 From: member at linkedin.com (Peter Pan via LinkedIn) Date: Fri, 23 Sep 2011 06:04:12 +0000 (UTC) Subject: [xcrysden] =?utf-8?q?Fa=C3=A7a_parte_da_minha_rede_no_LinkedIn?= Message-ID: <677706364.429502.1316757852779.JavaMail.app@ela4-app0128.prod> LinkedIn ------------ Peter Pan solicitou sua adi??o como uma conex?o no LinkedIn: ------------------------------------------ Andr? Pereira, Eu gostaria de adicion?-lo ? minha rede profissional no LinkedIn. Aceitar convite de Peter Pan http://www.linkedin.com/e/-fe5rcs-gswrmlpj-6h/V2kbc-S-ecaYaqU8y2MQlJBQAcaYZU7r_FU/blk/I131224169_125/6lColZJrmZznQNdhjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfPkOclYVdz4Qcz8NcP59bQxIgQcNljp8bP4OdPwSd38OcPgLrCBxbOYWrSlI/EML_comm_afe/?hs=false&tok=3eJdV8SARITAU1 Visualizar convite de Peter Pan http://www.linkedin.com/e/-fe5rcs-gswrmlpj-6h/V2kbc-S-ecaYaqU8y2MQlJBQAcaYZU7r_FU/blk/I131224169_125/dj8NnPAScjgOcz4PckALqnpPbOYWrSlI/svi/?hs=false&tok=3oi27IbnVITAU1 ------------------------------------------ Voc? sabia que o seu perfil do LinkedIn o ajuda a controlar sua imagem p?blica quando as pessoas procuram por voc?? A configura??o do seu perfil como p?blico significa que o seu perfil do LinkedIn aparecer? quando as pessoas pesquisarem seu nome nas principais ferramentas de pesquisa. Assuma o controle da sua imagem! http://www.linkedin.com/e/-fe5rcs-gswrmlpj-6h/ewp/inv-22/?hs=false&tok=22bbUo2PhITAU1 -- (c) 2011, LinkedIn Corporation -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20110923/5916de21/attachment.htm From sd.wang000 at 163.com Sun Sep 25 05:39:22 2011 From: sd.wang000 at 163.com (=?GBK?B?zfXK5rar?=) Date: Sun, 25 Sep 2011 11:39:22 +0800 (CST) Subject: [xcrysden] Band structure display Message-ID: <7e596ac0.1899.1329eaa7001.Coremail.sd.wang000@163.com> Dear developers: How can I get the band structure in Xcrysden? What file I need if I want to get the band structure? -- S.D.Wang ??? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20110925/4b405c9c/attachment.htm From mizoguchi at lucid.msl.titech.ac.jp Mon Sep 26 02:54:05 2011 From: mizoguchi at lucid.msl.titech.ac.jp (H Mizoguchi) Date: Mon, 26 Sep 2011 09:54:05 +0900 Subject: [xcrysden] Band structure display In-Reply-To: <7e596ac0.1899.1329eaa7001.Coremail.sd.wang000@163.com> References: <7e596ac0.1899.1329eaa7001.Coremail.sd.wang000@163.com> Message-ID: <000001cc7be6$ca5cddc0$5f169940$@msl.titech.ac.jp> Hi, Dr. Wang Thank you very much for giving me e-mail. I had had trouble to draw FS in Xcrysden/WIEN2k. I saw your name in the mailing-list of Xcrysden. However, I solved the problem by myself by editing the in1c file, two days ago. I am sorry to disturb you. Thank you, again. Hiroshi mizoguchi From: xcrysden-bounces at democritos.it [mailto:xcrysden-bounces at democritos.it] On Behalf Of ??? Sent: Sunday, September 25, 2011 12:39 PM To: xcrysden at democritos.it Subject: [xcrysden] Band structure display Dear developers: How can I get the band structure in Xcrysden? What file I need if I want to get the band structure? -- S.D.Wang ??? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20110926/a65e631a/attachment.htm From tone.kokalj at ijs.si Tue Sep 27 22:15:52 2011 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 27 Sep 2011 22:15:52 +0200 Subject: [xcrysden] ***SPAM*** 5.992 Band structure display In-Reply-To: <7e596ac0.1899.1329eaa7001.Coremail.sd.wang000@163.com> References: <7e596ac0.1899.1329eaa7001.Coremail.sd.wang000@163.com> Message-ID: <1317154552.3718.25.camel@catalyst.ijs.si> On Sun, 2011-09-25 at 11:39 +0800, ??? wrote: > Dear developers: > How can I get the band structure in Xcrysden? What file I need if I > want to get the band structure? You can get band structure display in xcrysden only with connection to CRYSTAL program. In this particular case you need to load the crystal's unit 9. See: http://www.xcrysden.org/doc/crystal.html and in particular: http://www.xcrysden.org/doc/crystal.html#__toc__29 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 i_camps at yahoo.com.br Thu Sep 29 01:05:15 2011 From: i_camps at yahoo.com.br (I. Camps) Date: Wed, 28 Sep 2011 20:05:15 -0300 Subject: [xcrysden] << Plotting density in an arbitrary plane >> Message-ID: Hello all, I would like to know if it is possible to plot the charge density in an arbitrary plan an not in the planes parallels to the cell face. Thanks in advance, Camps -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20110928/6fa14aa8/attachment.htm From germaneau at gucas.ac.cn Thu Sep 29 13:56:26 2011 From: germaneau at gucas.ac.cn (Eric Germaneau) Date: Thu, 29 Sep 2011 07:56:26 -0400 Subject: [xcrysden] << Plotting density in an arbitrary plane >> In-Reply-To: <517249797.03480@test1.gucas.ac.cn> References: <517249797.03480@test1.gucas.ac.cn> Message-ID: <4E845CEA.4070608@gucas.ac.cn> Hey Camps, Of course it is but this has nothing to do with XCrySDen. XCrySDen just plots what you want it to plot, in other word the information contains in your input file. Then the question you may ask is how to generate charge density in an arbitrary plan. So you have to check out the manual of the program you use and make a request to the appropriate forum of no answer is found. Best, ?ric. On 09/28/2011 07:05 PM, I. Camps wrote: > Hello all, > > I would like to know if it is possible to plot the charge density in > an arbitrary plan an not in the planes parallels to the cell face. > > Thanks in advance, > > Camps > > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20110929/f7423b32/attachment.htm From i_camps at yahoo.com.br Thu Sep 29 12:34:26 2011 From: i_camps at yahoo.com.br (I. Camps) Date: Thu, 29 Sep 2011 07:34:26 -0300 Subject: [xcrysden] << Plotting density in an arbitrary plane >> In-Reply-To: <4E845CEA.4070608@gucas.ac.cn> References: <517249797.03480@test1.gucas.ac.cn> <4E845CEA.4070608@gucas.ac.cn> Message-ID: Dear Eric, Thank you by your answer, but I am in doubt. The input file have 3D data for the density, so XCrySDen plot as a "volumetric" surface, i.e. in the 3D space. Then, the plane feature is about getting slice in that 3D grid. At this time I only have the option to plot this slices in 3 pre-defined planes in XCrySDen. []'s, Camps On Thu, Sep 29, 2011 at 8:56 AM, Eric Germaneau wrote: > Hey Camps, > > Of course it is but this has nothing to do with XCrySDen. > XCrySDen just plots what you want it to plot, in other word the information > contains in your input file. > Then the question you may ask is how to generate charge density in an > arbitrary plan. > So you have to check out the manual of the program you use and make a > request to the appropriate forum of no answer is found. > Best, > > ?ric. > > > On 09/28/2011 07:05 PM, I. Camps wrote: > > Hello all, > > I would like to know if it is possible to plot the charge density in an > arbitrary plan an not in the planes parallels to the cell face. > > Thanks in advance, > > Camps > > > _______________________________________________ > XCrySDen mailing listXCrySDen at democritos.ithttp://www.democritos.it/mailman/listinfo/xcrysden > > > -- > * Be the change you wish to see in the world > * ? Mahatma Gandhi ? > > Dr. ?ric Germaneau > > Graduate University of Chinese Academy of Sciences > College of Physical Sciences > Yuquan Road 19A > Beijing 100049 > China > > * Please, if possible, don't send me MS Word or PowerPoint attachments > Why? 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/20110929/5bd3f099/attachment.htm