From erkantetik at gmail.com Thu Apr 9 13:17:05 2009 From: erkantetik at gmail.com (Erkan Tetik) Date: Thu, 9 Apr 2009 14:17:05 +0300 Subject: [xcrysden] MgB2 Fermi Energy file problems. Message-ID: Hi, my name is Erkan Tetik; I have reviewed "MgB2.bxsf" file. Files in ; BEGIN_INFO Fermi Energy: 0.523040 END_INFO BEGIN_BLOCK_BANDGRID_3D band_energies BANDGRID_3D_BANDS 3 13 13 10 0.00000000 0.00000000 0.00000000 0.19797900 0.00000000 0.00000000 0.09898900 0.17145400 0.00000000 0.00000000 0.00000000 0.15027000 BAND: 7 5.535900e-01 5.565960e-01 5.643610e-01 5.737380e-01 5.801700e-01 5.801700e-01 ... I did not understand what is happening in some values. For example; "*13 13 10*" -> What is the this value represented and besides, *0.00000000 0.00000000 0.00000000 0.19797900 0.00000000 0.00000000 0.09898900 0.17145400 0.00000000 0.00000000 0.00000000 0.15027000* ** What is the this value represented. regards. Erkan TET?K Cukurova University * * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20090409/bab0c3ae/attachment.htm From tone.kokalj at ijs.si Thu Apr 9 13:49:41 2009 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 09 Apr 2009 13:49:41 +0200 Subject: [xcrysden] MgB2 Fermi Energy file problems. In-Reply-To: References: Message-ID: <1239277781.13971.1.camel@walk.ijs.si> On Thu, 2009-04-09 at 14:17 +0300, Erkan Tetik wrote: > Hi, my name is Erkan Tetik; > > I have reviewed "MgB2.bxsf" file. Files in ; > > BEGIN_INFO > Fermi Energy: 0.523040 > END_INFO > BEGIN_BLOCK_BANDGRID_3D > band_energies > BANDGRID_3D_BANDS > 3 > 13 13 10 > 0.00000000 0.00000000 0.00000000 > 0.19797900 0.00000000 0.00000000 > 0.09898900 0.17145400 0.00000000 > 0.00000000 0.00000000 0.15027000 > BAND: 7 > 5.535900e-01 5.565960e-01 5.643610e-01 5.737380e-01 5.801700e-01 > 5.801700e-01 > ... > I did not understand what is happening in some values. See: http://www.xcrysden.org/doc/XSF.html#__toc__14 (there is the description of every line/field) 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 max.n.popov at gmail.com Thu Apr 16 12:04:09 2009 From: max.n.popov at gmail.com (=?KOI8-R?B?7cHL08nNIPDP0M/X?=) Date: Thu, 16 Apr 2009 12:04:09 +0200 Subject: [xcrysden] Quasi-atom? Message-ID: <55de005f0904160304g47da9477t5ff92504f3cdfb91@mail.gmail.com> Hi all, using Xcrysden to look at Wien2K struct of bcc-Fe (111) slab (10 layers) I faced with a problem (it appears if apply unit repetition along Y-axis): Number of Atoms: 36 Number of Frames: 20 natoms: 36 , ndel: 0 Filtered number of atoms: *36* WARNING: Bond angle (nan degrees) between atom 6 and atom *37* is very small !!!Estimated number of bonds = 226 Wien2K 9.01 has no any problems with this structure ( muffin-tins are the same as for bulk bcc-Fe). Could anyone explain the source of the problem? Xcrysden: XCrySDen-1.5.17-bin-semishared OS: Ubuntu 8.10 (32 bit) -- Best regards, Max N. Popov Ph.D. student Kirensky institute of physics, SB RAS, Krasnoyarsk, Russia. Montanuniversitaet Leoben, Leoben, Austria. Materials center Leoben (MCL) Forschung GmbH, Leoben, Austria. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20090416/844578eb/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: bcc_Fe_111_10L.struct Type: application/octet-stream Size: 3208 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20090416/844578eb/attachment.obj From tone.kokalj at ijs.si Thu Apr 16 12:16:12 2009 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 16 Apr 2009 12:16:12 +0200 Subject: [xcrysden] Quasi-atom? In-Reply-To: <55de005f0904160304g47da9477t5ff92504f3cdfb91@mail.gmail.com> References: <55de005f0904160304g47da9477t5ff92504f3cdfb91@mail.gmail.com> Message-ID: <1239876972.24898.10.camel@walk.ijs.si> On Thu, 2009-04-16 at 12:04 +0200, ?????? ????? wrote: > Hi all, > > using Xcrysden to look at Wien2K struct of bcc-Fe (111) slab (10 > layers) > I faced with a problem (it appears if apply unit repetition along > Y-axis): > > Number of Atoms: 36 > Number of Frames: 20 > natoms: 36 , ndel: 0 > Filtered number of atoms: 36 > WARNING: Bond angle (nan degrees) between atom 6 and atom 37 is very > small !!!Estimated number of bonds = 226 And what is the problem? In you are troubled with this warning: such warnings can be easily ignored. However if you are troubled with 37th atom, then note that while the number of atoms in the unit cell is 36, xcrysden may plot more than 36 atoms even if you display a single unit cell, because of the periodic image atoms at the right side of the cell. For example, imagine a plain primitive cell: there is one atom/cell, yet xcrysden will plot 8 atoms for nicer display, 7 of them being the periodic images "on the right corners" of the cell. 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 hana.milani at yahoo.com Sun Apr 19 14:20:23 2009 From: hana.milani at yahoo.com (Hana Milani) Date: Sun, 19 Apr 2009 05:20:23 -0700 (PDT) Subject: [xcrysden] presentation with xcrysden Message-ID: <378051.29634.qm@web110812.mail.gq1.yahoo.com> Hi, I have a question on presenting the images we have via xcrysden through powerpoint. In the main window on xcrysden there are tools by which we can rotate the shape we have around different axis. I want to present the structure I have with such capability via powerpoint. Is It possible? Should I go through the sections in which you have mentioned about animation? I would be grateful for your kind help. Regards, Hana -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20090419/d84f02bf/attachment.htm From sebastijan.peljhan at ijs.si Tue Apr 21 15:57:59 2009 From: sebastijan.peljhan at ijs.si (Sebastijan Peljhan) Date: Tue, 21 Apr 2009 15:57:59 +0200 Subject: [xcrysden] presentation with xcrysden In-Reply-To: <378051.29634.qm@web110812.mail.gq1.yahoo.com> References: <378051.29634.qm@web110812.mail.gq1.yahoo.com> Message-ID: <1240322279.4326.26.camel@yunnan.ijs.si> As far as I know there is no such powerpoint plugin which could manage molecular rotations, so there are other options: * it is possible to run a program that is capable doing molecular (or structural) rotations inside the powerpoint presentation (http://office.microsoft.com/en-us/powerpoint/HA101997321033.aspx ) * you can prepare animated gif or movie using XCrySDen and include it in your powerpoint presentation. Unfortunately in animated gifs or movies you don't have any "post-animation freedom of movement", so you must plan your structure presentation in advance. Regards, Sebastijan On Sun, 2009-04-19 at 05:20 -0700, Hana Milani wrote: > Hi, > > I have a question on presenting the images we have via xcrysden > through powerpoint. > > In the main window on xcrysden there are tools by which we can rotate > the shape we have around different axis. I want to present the > structure I have with such capability via powerpoint. Is It possible? > Should I go through the sections in which you have mentioned about > animation? > > I would be grateful for your kind help. > > Regards, > Hana > > > > > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden -- Sebastijan Peljhan J. Stefan Institute Jamova 39, 1000 Ljubljana, Slovenia Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From fwshuchao111 at hotmail.com Sun Apr 26 07:15:00 2009 From: fwshuchao111 at hotmail.com (=?gb2312?B?zqwgt70=?=) Date: Sun, 26 Apr 2009 13:15:00 +0800 Subject: [xcrysden] a problem about xcrysden on cygwin Message-ID: Dear Sir or Madam, When I install the xcrysden (xc-1.5.18-cygwin-shared.tar ) on the cygwin. I come to a problem. When I run the xcrysden, a error message will be pop-up. The error message is that couldn't load library "/home/ fangwei/XCrySDden-1.5.18-bin-shared/bin/xcrys.dll":this library or a dependent library could not be found in library path while executing "load $system(TOPDIR)/bin/xcrys.dll" invoked from within "if { [file exists $system(TOPDIR)/bin/xcrys.dll]}{ load $system(TOPDIR)/bin/xcrys.dll} (file ""/home/ fangwei/XCrySDden-1.5.18-bin-shared/Tcl/xcInit.tcl" line 426). I have plagued this problem for a long time. I wish you could tell me the method which could solve the problem. Best regards 2009-04-26 fangwei Nanjing University of Technology _________________________________________________________________ News, entertainment and everything you care about at Live.com. Get it now! http://www.live.com/getstarted.aspx -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20090426/b6bc4f55/attachment.htm