From sufeer03 at gmail.com Tue Oct 11 02:38:54 2011 From: sufeer03 at gmail.com (sufyan) Date: Tue, 11 Oct 2011 00:38:54 +0000 Subject: [xcrysden] problem of installion on opensuse 11.2 64bit In-Reply-To: References: Message-ID: Dear developers and users i try to install *Linux_x86_64 binary packages:* Semishared:xc-1.5.25-linux_x86_64-semishared.tar.gz *on my pc * *o*penSUSE 11.2 (x86_64) when i run ./xcConfigure i have this: *more: unknown option "-m" usage: more [-dflpcsu] [+linenum | +/pattern] name1 name2 ... *i read the XCRYSDEN mailing list and the manual but i stil confused how i fix this problem?? Thank you for helps. Sincerely, sufyan Naji -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20111011/168b965c/attachment.htm From sufeer03 at gmail.com Tue Oct 11 12:38:33 2011 From: sufeer03 at gmail.com (sufyan) Date: Tue, 11 Oct 2011 10:38:33 +0000 Subject: [xcrysden] problem of installion xcrysden on opensuse 11.2 64bit Message-ID: Dear developers and users i try to install *Linux_x86_64 binary packages:* Semishared:xc-1.5.25-linux_x86_64-semishared.tar.gz *on my pc * *o*penSUSE 11.2 (x86_64) when i run ./xcConfigure i have this: *more: unknown option "-m" usage: more [-dflpcsu] [+linenum | +/pattern] name1 name2 ... *i read the XCRYSDEN mailing list and the manual but i stil confused how i fix this problem?? Thank you for helps. Sincerely, sufyan Naji -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20111011/e73eb772/attachment.htm From tone.kokalj at ijs.si Tue Oct 11 12:44:38 2011 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 11 Oct 2011 12:44:38 +0200 Subject: [xcrysden] problem of installion on opensuse 11.2 64bit In-Reply-To: References: Message-ID: <1318329878.3752.10.camel@catalyst.ijs.si> On Tue, 2011-10-11 at 00:38 +0000, sufyan wrote: > > Dear developers and users > > i try to install Linux_x86_64 binary packages: Semishared: > xc-1.5.25-linux_x86_64-semishared.tar.gz on my pc openSUSE 11.2 > (x86_64) > when i run > ./xcConfigure > i have this: > more: unknown option "-m" > usage: more [-dflpcsu] [+linenum | +/pattern] name1 name2 ... > > i read the XCRYSDEN mailing list and the manual but i stil confused > how i fix this problem?? For new versions of xcrysden, running xcConfigure is not mandatory anymore (you may ignore it). If you've used xcrysden before, then just redefine the XCRYSDEN_TOPDIR variable to point to new installation directory in your profile (i.e. ~/.bashrc or ~/.cshrc, depending on your shell) Anyway your message is strange, because there is no "-m" option in the xcConfigure.sh script (it used to be in the past). Are you sure you are running the xcConfigure.sh of 1.5.25 version"? 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 sufeer03 at gmail.com Tue Oct 11 13:58:32 2011 From: sufeer03 at gmail.com (sufyan) Date: Tue, 11 Oct 2011 11:58:32 +0000 Subject: [xcrysden] problem of installion on opensuse 11.2 64bit In-Reply-To: <1318329878.3752.10.camel@catalyst.ijs.si> References: <1318329878.3752.10.camel@catalyst.ijs.si> Message-ID: Dear Anton Kokalj Thank you, very much, for the suggestions, i redefined the XCRYSDEN_TOPDIR variable and it works well except there is a message appears of error when the program run ERROR : File "/usr/local/bin/crystal" does not exists what's can i do? Thank you for helps. Sincerely, sufyan Naji 2011/10/11 Tone Kokalj > On Tue, 2011-10-11 at 00:38 +0000, sufyan wrote: > > > > Dear developers and users > > > > i try to install Linux_x86_64 binary packages: Semishared: > > xc-1.5.25-linux_x86_64-semishared.tar.gz on my pc openSUSE 11.2 > > (x86_64) > > when i run > > ./xcConfigure > > i have this: > > more: unknown option "-m" > > usage: more [-dflpcsu] [+linenum | +/pattern] name1 name2 ... > > > > i read the XCRYSDEN mailing list and the manual but i stil confused > > how i fix this problem?? > > For new versions of xcrysden, running xcConfigure is not mandatory > anymore (you may ignore it). > > If you've used xcrysden before, then just redefine the XCRYSDEN_TOPDIR > variable to point to new installation directory in your profile (i.e. > ~/.bashrc or ~/.cshrc, depending on your shell) > > Anyway your message is strange, because there is no "-m" option in the > xcConfigure.sh script (it used to be in the past). Are you sure you are > running the xcConfigure.sh of 1.5.25 version"? > > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20111011/65bbfe93/attachment.htm From j.sassmannshausen at ucl.ac.uk Tue Oct 18 14:05:49 2011 From: j.sassmannshausen at ucl.ac.uk (=?utf-8?q?J=C3=B6rg_Sa=C3=9Fmannshausen?=) Date: Tue, 18 Oct 2011 13:05:49 +0100 Subject: [xcrysden] CRYSTAL function greyed out Message-ID: <201110181305.49089.j.sassmannshausen@ucl.ac.uk> Dear all, I have been asked to install XCrysDen on a Debian Squeeze workstation. The installation was pretty straight forward as we were using the XCrySDen-1.5.25- bin-shared version of the program. However, the user wishes to use the CRYSTAL function of the program but unfortunately that is greyed out in File -> Open CRYSTAL-95/98/03/06 I have already tried some older versions and also I have tried building the program from source code. Neither options did work. One should note that we do not have a version of CRYSTAL installed on that machine. The user told me it is working fine on her machine at home but was unable to reveal how it was done. If I only want to view/edit CRYSTAL files, do I need to have the program installed locally in order to make XCrysDen work here? I have to add that I am not using the program personally but I am doing the IT support of the Linux clusters we have. All the best from a sunny London J?rg -- ************************************************************* J?rg Sa?mannshausen University College London Department of Chemistry Gordon Street London WC1H 0AJ email: j.sassmannshausen at ucl.ac.uk web: http://sassy.formativ.net Please avoid sending me Word or PowerPoint attachments. See http://www.gnu.org/philosophy/no-word-attachments.html From tone.kokalj at ijs.si Tue Oct 18 14:10:09 2011 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 18 Oct 2011 14:10:09 +0200 Subject: [xcrysden] CRYSTAL function greyed out In-Reply-To: <201110181305.49089.j.sassmannshausen@ucl.ac.uk> References: <201110181305.49089.j.sassmannshausen@ucl.ac.uk> Message-ID: <1318939809.3753.30.camel@catalyst.ijs.si> On Tue, 2011-10-18 at 13:05 +0100, J?rg Sa?mannshausen wrote: > Dear all, > > I have been asked to install XCrysDen on a Debian Squeeze workstation. The > installation was pretty straight forward as we were using the XCrySDen-1.5.25- > bin-shared version of the program. > However, the user wishes to use the CRYSTAL function of the program but > unfortunately that is greyed out in > File -> Open CRYSTAL-95/98/03/06 The use of CRYSTAL has to be enabled by every user in its $HOME/.xcrysden/custom-definitions file. For "howto" instructions, see: http://www.xcrysden.org/doc/custom.html 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 j.sassmannshausen at ucl.ac.uk Tue Oct 18 15:00:05 2011 From: j.sassmannshausen at ucl.ac.uk (=?utf-8?q?J=C3=B6rg_Sa=C3=9Fmannshausen?=) Date: Tue, 18 Oct 2011 14:00:05 +0100 Subject: [xcrysden] CRYSTAL function greyed out In-Reply-To: <1318939809.3753.30.camel@catalyst.ijs.si> References: <201110181305.49089.j.sassmannshausen@ucl.ac.uk> <1318939809.3753.30.camel@catalyst.ijs.si> Message-ID: <201110181400.06005.j.sassmannshausen@ucl.ac.uk> Dear Anton, thanks for the quick reply. I had already tried that. As I said in my original email, what do I have to do in order to make that work _without_ having the CRYSTAL package installed or is that not possible? All the best from London J?rg On Tuesday 18 October 2011 13:10:09 Tone Kokalj wrote: > On Tue, 2011-10-18 at 13:05 +0100, J?rg Sa?mannshausen wrote: > > Dear all, > > > > I have been asked to install XCrysDen on a Debian Squeeze workstation. > > The installation was pretty straight forward as we were using the > > XCrySDen-1.5.25- bin-shared version of the program. > > However, the user wishes to use the CRYSTAL function of the program but > > unfortunately that is greyed out in > > File -> Open CRYSTAL-95/98/03/06 > > The use of CRYSTAL has to be enabled by every user in its > $HOME/.xcrysden/custom-definitions file. For "howto" instructions, > see: http://www.xcrysden.org/doc/custom.html > > Regards, -- ************************************************************* J?rg Sa?mannshausen University College London Department of Chemistry Gordon Street London WC1H 0AJ email: j.sassmannshausen at ucl.ac.uk web: http://sassy.formativ.net Please avoid sending me Word or PowerPoint attachments. See http://www.gnu.org/philosophy/no-word-attachments.html From tone.kokalj at ijs.si Tue Oct 18 15:11:30 2011 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 18 Oct 2011 15:11:30 +0200 Subject: [xcrysden] CRYSTAL function greyed out In-Reply-To: <201110181400.06005.j.sassmannshausen@ucl.ac.uk> References: <201110181305.49089.j.sassmannshausen@ucl.ac.uk> <1318939809.3753.30.camel@catalyst.ijs.si> <201110181400.06005.j.sassmannshausen@ucl.ac.uk> Message-ID: <1318943490.3753.32.camel@catalyst.ijs.si> On Tue, 2011-10-18 at 14:00 +0100, J?rg Sa?mannshausen wrote: > Dear Anton, > > thanks for the quick reply. I had already tried that. > As I said in my original email, what do I have to do in order to make that > work _without_ having the CRYSTAL package installed or is that not possible? Without crystal that is not possible, because the xcrysden's CRYSTAL features run CRYSTAL "behind the scene". 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 j.sassmannshausen at ucl.ac.uk Tue Oct 18 15:18:37 2011 From: j.sassmannshausen at ucl.ac.uk (=?utf-8?q?J=C3=B6rg_Sa=C3=9Fmannshausen?=) Date: Tue, 18 Oct 2011 14:18:37 +0100 Subject: [xcrysden] CRYSTAL function greyed out In-Reply-To: <1318943490.3753.32.camel@catalyst.ijs.si> References: <201110181305.49089.j.sassmannshausen@ucl.ac.uk> <201110181400.06005.j.sassmannshausen@ucl.ac.uk> <1318943490.3753.32.camel@catalyst.ijs.si> Message-ID: <201110181418.37101.j.sassmannshausen@ucl.ac.uk> Hi Anton, many thanks! Regards J?rg On Tuesday 18 October 2011 14:11:30 Tone Kokalj wrote: > On Tue, 2011-10-18 at 14:00 +0100, J?rg Sa?mannshausen wrote: > > Dear Anton, > > > > thanks for the quick reply. I had already tried that. > > As I said in my original email, what do I have to do in order to make > > that work _without_ having the CRYSTAL package installed or is that not > > possible? > > Without crystal that is not possible, because the xcrysden's CRYSTAL > features run CRYSTAL "behind the scene". > > Regards, -- ************************************************************* J?rg Sa?mannshausen University College London Department of Chemistry Gordon Street London WC1H 0AJ email: j.sassmannshausen at ucl.ac.uk web: http://sassy.formativ.net Please avoid sending me Word or PowerPoint attachments. See http://www.gnu.org/philosophy/no-word-attachments.html From dwick004 at ucr.edu Mon Oct 24 08:45:07 2011 From: dwick004 at ucr.edu (Darshana Wickramaratne) Date: Sun, 23 Oct 2011 23:45:07 -0700 Subject: [xcrysden] BXSF file from VASP output for Fermi Surface Message-ID: Hello, I am trying to generate the Fermi surface for different metallic and semi-metallic materials using data generated by VASP. I have not come across a script that will generate a BXSF file from VASP data. Would anyone be able to explain the required data that needs to be output to a BXSF file to generate a Fermi surface for any material. Looking at the bxsf files provided as examples with XCrysden, it is evident that different energy eigenvalues around the Fermi energy are provided for different bands. Is there a specific row/column format the energy values need to be specified in? VASP outputs energy eigenvalues for different bands for each k-point within the IBZ. Which of these values do I then select to be included within a BXSF file? Any help would be greatly appreciated. -- Darshana Wickramaratne Ph.D Student Dept. of Electrical Engineering, UC Riverside -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20111023/ead9a4b0/attachment.htm From tone.kokalj at ijs.si Mon Oct 31 07:53:40 2011 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 31 Oct 2011 07:53:40 +0100 Subject: [xcrysden] BXSF file from VASP output for Fermi Surface In-Reply-To: References: Message-ID: <1320044020.21967.34.camel@catalyst.ijs.si> On Sun, 2011-10-23 at 23:45 -0700, Darshana Wickramaratne wrote: > Hello, > > I am trying to generate the Fermi surface for different metallic and > semi-metallic materials using data generated by VASP. I have not come > across a script that will generate a BXSF file from VASP data. Would > anyone be able to explain the required data that needs to be output to > a BXSF file to generate a Fermi surface for any material. Here is the description of the XSF format. http://www.xcrysden.org/doc/XSF.html Look specifically in this section, which describes the format of the BXSF format: http://www.xcrysden.org/doc/XSF.html#__toc__14 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