From sagha1365 at hotmail.com Sat Oct 9 09:23:43 2010 From: sagha1365 at hotmail.com (Mohammad Saghayezhian) Date: Sat, 9 Oct 2010 08:23:43 +0100 Subject: [xcrysden] 3D plot of charge density Message-ID: Dear All I want to plot a 3D picture the charge density in unit cell, How can I do that? The charge density have been achieved using PWscf code. Bests ------------------------------------------------------------------- Mohammad Saghayezhian Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology, Isfahan, Iran Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746 ------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20101009/b7b8b022/attachment.htm From sclauzer at sissa.it Fri Oct 22 12:11:36 2010 From: sclauzer at sissa.it (Gabriele Sclauzero) Date: Fri, 22 Oct 2010 12:11:36 +0200 Subject: [xcrysden] reload .kpf file Message-ID: Hello everyone, does anyone know if it is possible to reload a k-point path file generated by Xcrysden (for instance, in the *.kpf format), such that I can add or remove some special points from a path, or simply change the number of division (I mean the density of k-points on the lines connecting the special points)? Thanks, Gabriele ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20101022/66717ab8/attachment.htm From tone.kokalj at ijs.si Fri Oct 22 14:40:25 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Fri, 22 Oct 2010 14:40:25 +0200 Subject: [xcrysden] reload .kpf file In-Reply-To: References: Message-ID: <1287751225.2698.7.camel@walk.ijs.si> On Fri, 2010-10-22 at 12:11 +0200, Gabriele Sclauzero wrote: > Hello everyone, > > > does anyone know if it is possible to reload a k-point path file > generated by Xcrysden (for instance, in the *.kpf format), such that I > can add or remove some special points from a path, or simply change > the number of division (I mean the density of k-points on the lines > connecting the special points)? No, this is not possible. K-point selection is one-way process, you click the points, and save the data to a file. Why don't you modify manually the *.kpf file and remove the point you want. A simple script can then interpolate the points in-between the selected points. 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 Fri Oct 22 14:42:42 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Fri, 22 Oct 2010 14:42:42 +0200 Subject: [xcrysden] 3D plot of charge density In-Reply-To: References: Message-ID: <1287751362.2698.10.camel@walk.ijs.si> On Sat, 2010-10-09 at 08:23 +0100, Mohammad Saghayezhian wrote: > Dear All > > I want to plot a 3D picture the charge density in unit cell, How can I > do that? > > The charge density have been achieved using PWscf code. First you need to create/write the denisty into XSF file by a pp.x program (refer to PWscf documentation), and then you load it into xcrysden. Here is a HowTo for plotting it in xcrysden: http://www.xcrysden.org/doc/density.html 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 Fri Oct 22 14:54:08 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Fri, 22 Oct 2010 14:54:08 +0200 Subject: [xcrysden] electrostatic potential map In-Reply-To: References: Message-ID: <1287752048.2698.21.camel@walk.ijs.si> On Sun, 2010-09-12 at 02:32 +0200, D?nes Szieberth wrote: > Dear all, > > Is there any way to tell what value corresponds to a certain point on > the el.pot. map (e.g. under the cursor)? No. > Is there a way to print the contour values on the contour lines? No. Bu you can print a thermometer (http://www.xcrysden.org/doc/plane1control.html#__toc__6 ) 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 emoujaes at fisica.ufmg.br Fri Oct 29 16:08:57 2010 From: emoujaes at fisica.ufmg.br (Elie Albert Moujaes) Date: Fri, 29 Oct 2010 11:08:57 -0300 Subject: [xcrysden] cannot execute Xcrysden Message-ID: <20101029135501.M65355@proto.fisica.ufmg.br> Dear all, I am using XCrySdEN for the first time. I have configures everything using ./xcConfigure and registered the XCRYSDEN_TOPDIR and XCRYSDEN_SCRATCH and everything went alright. I want now to satrt using XCrysden. When I try to execute (or just type the command xcrysden), I get: bash: xcrsyden: command not found which probably means I have not formed the executable. Sorry my knowledge in Fortran is a bit tight. Can anyone tell me what have I missed..Thank you.. P.S: My version is the XCRSYDEN 1.4.1 Elie Moujaes From sebastijan.peljhan at ijs.si Fri Oct 29 19:21:48 2010 From: sebastijan.peljhan at ijs.si (Sebastijan Peljhan) Date: Fri, 29 Oct 2010 19:21:48 +0200 Subject: [xcrysden] cannot execute Xcrysden In-Reply-To: <20101029135501.M65355@proto.fisica.ufmg.br> References: <20101029135501.M65355@proto.fisica.ufmg.br> Message-ID: <1288372908.2645.21.camel@surf> Hi, Elie! If bash prompts you that something is not found and can't execute command probably means, that the directory of executable is not written it $PATH variable. You have to include your $XCRYSDEN_TOPDIR into $PATH if xcConfigure doesn't do that automatically. You should find something like that in your ~/.bashrc file: XCRYSDEN_TOPDIR=/home/you/xcrysden/topdir XCRYSDEN_SCRATCH=/home/your/xcrys_tmp export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts: $XCRYSDEN_TOPDIR/util" You can also try to run xcrysden form $XCRYSDEN_TOPDIR directory using ./xcrysden. Cheers, Sebastijan > Dear all, > > I am using XCrySdEN for the first time. I have configures everything > using ./xcConfigure and registered the XCRYSDEN_TOPDIR and XCRYSDEN_SCRATCH > and everything went alright. I want now to satrt using XCrysden. When I try > to execute (or just type the command xcrysden), I get: > bash: xcrsyden: command not found which probably means I have not formed the > executable. Sorry my knowledge in Fortran is a bit tight. Can anyone tell me > what have I missed..Thank you.. > > P.S: My version is the XCRSYDEN 1.4.1 Why don't you try the newest version? It's performance is slightly inproved. > > Elie Moujaes > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden -- 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