From xcrysden@democritos.it Wed Jul 4 14:22:29 2007 From: xcrysden@democritos.it (xcrysden@democritos.it) Date: Wed, 04 Jul 2007 20:22:29 +0700 Subject: [xcrysden] Wigner-Seitz cell Message-ID: <4ONxyor9.1183555349.1867960.psorokin@iph.krasn.ru> Hi! I have tried to visualize Wigner-Seitz cell of bcc structure (Fe) but I've got the wrong cubic shape of one. I wonder because Wigner-Seitz=20 cell of bcc lattice must has truncated octahedron shape. What did I do wrong? =3D=3D=3D=3D DIM-GROUP 3 6 PRIMVEC 2.8700000000 0.000000000 0.0000000000 0.0000000000 2.870000000 0.0000000000 0.0000000000 0.000000000 2.8700000000 CONVVEC 2.870000 0.000000 0.000000 0.000000 2.870000 0.000000 0.000000 0.000000 2.870000 PRIMCOORD 2 1 26 0.0000000000 0.0000000000 0.0000000000 26 1.4350000000 1.4350000000 1.4350000000 =3D=3D=3D Thanks in advance, Pavel From xcrysden@democritos.it Wed Jul 4 18:31:35 2007 From: xcrysden@democritos.it (Eyvaz Isaev) Date: Wed, 4 Jul 2007 10:31:35 -0700 (PDT) Subject: [xcrysden] Wigner-Seitz cell In-Reply-To: <4ONxyor9.1183555349.1867960.psorokin@iph.krasn.ru> Message-ID: <617295.41719.qm@web60321.mail.yahoo.com> Dear Pavel, Below is what you want. You have mistaken with basis vectors and number of atoms in the unit cell. Bests, Eyvaz. ##################################################### DIM-GROUP 3 6 PRIMVEC 1.4350000000 1.4350000000 1.43500000000 1.4350000000 -1.4350000000 1.43500000000 -1.4350000000 1.4350000000 1.43500000000 CONVVEC 2.8700000000 0.000000000 0.0000000000 0.0000000000 2.870000000 0.0000000000 0.0000000000 0.000000000 2.8700000000 PRIMCOORD 1 1 26 0.0000000000 0.0000000000 0.0000000000 --- psorokin@iph.krasn.ru wrote: > Hi! > > I have tried to visualize Wigner-Seitz cell of bcc > structure (Fe) but > I've got the wrong cubic shape of one. I wonder > because Wigner-Seitz > cell of bcc lattice must has truncated octahedron > shape. What did I do > wrong? > > ==== > DIM-GROUP > 3 6 > PRIMVEC > 2.8700000000 0.000000000 0.0000000000 > 0.0000000000 2.870000000 0.0000000000 > 0.0000000000 0.000000000 2.8700000000 > CONVVEC > 2.870000 0.000000 0.000000 > 0.000000 2.870000 0.000000 > 0.000000 0.000000 2.870000 > PRIMCOORD > 2 1 > 26 0.0000000000 0.0000000000 > 0.0000000000 > 26 1.4350000000 1.4350000000 > 1.4350000000 > === > > Thanks in advance, > Pavel > _______________________________________________ > XCrySDen mailing list > XCrySDen@democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev@fysik.uu.se, eyvaz_isaev@yahoo.com ____________________________________________________________________________________ Need a vacation? Get great deals to amazing places on Yahoo! Travel. http://travel.yahoo.com/ From xcrysden@democritos.it Wed Jul 4 19:48:22 2007 From: xcrysden@democritos.it (xcrysden@democritos.it) Date: Thu, 05 Jul 2007 01:48:22 +0700 Subject: Re[2]: [xcrysden] Wigner-Seitz cell Message-ID: Dear, Eyvaz, Thank you very much! It exactly what I need. > Below is what you want. You have mistaken with basis > vectors and number of atoms in the unit cell.=20 > Bests, > Eyvaz. > ##################################################### > DIM-GROUP > 3 6 > PRIMVEC > 1.4350000000 1.4350000000 1.43500000000 > 1.4350000000 -1.4350000000 1.43500000000 > -1.4350000000 1.4350000000 1.43500000000 > CONVVEC > 2.8700000000 0.000000000 0.0000000000 > 0.0000000000 2.870000000 0.0000000000 > 0.0000000000 0.000000000 2.8700000000 > PRIMCOORD > 1 1 > 26 0.0000000000 0.0000000000 0.0000000000 > --- psorokin@iph.krasn.ru wrote: >> Hi! >>=20 >> I have tried to visualize Wigner-Seitz cell of bcc >> structure (Fe) but >> I've got the wrong cubic shape of one. I wonder >> because Wigner-Seitz=20 >> cell of bcc lattice must has truncated octahedron >> shape. What did I do >> wrong? -- Sincerely yours, Pavel B Sorokin From filipe.ribeiro at gmail.com Tue Jul 17 01:22:32 2007 From: filipe.ribeiro at gmail.com (Filipe Ribeiro) Date: Mon, 16 Jul 2007 16:22:32 -0700 Subject: [xcrysden] Problems with transparency Message-ID: Hi, I came across what looks like either an OpenGL bug or an XCrysDen bug with transparencies. I'll try to describe the problem step by step. 1. Take a wave function of a simple molecule or polymer. 2. Select a reasonable iso-value (but don't check the "render +/- isovalue" box. The problem is clearer this way). The lobes of the wave function should be visible and not transparent (default) as expected. So far so good. 3. Now, turn the transparency on. The lobes appear transparent and the overall picture looks fine. 4. Click on the "Set TRANSPARENCY parameters" box and go to the "Front Side Color" tab. In my default configuration the only parameter with an alpha component lower than 1.00 is the "Diffuse color" (0.60). Move it to 1.00 so that all the alpha components are 1.00. Click "Update". This should - if I understand it correctly - make the system completely opaque. (You can also set to 1.00 the alpha of the diffuse color on the back side color tab, but nothing changes). 5. Now the problem: rotate the molecule. From directions with positive x, y, z the lobes look opaque as they should. However as you look at the system from the opposite direction the lobes in the front appear in the back and vice versa, as if the "painter algorithm" is getting the objects sorted backwards. So, has anyone seen this before, and is this something really simple to correct? I got into this because I want transparent wave functions but not too transparent, so I need to play with the alpha settings. Thanks in advance. Filipe -- ------------------------------------------------------------------------- Filipe J Ribeiro University of California, Berkeley Department of Physics 366 LeConte Hall # 7300 Berkeley, California 94720-7300 USA Phone: 510.643.3374 Fax: 510.643.9473 http://civet.berkeley.edu/~fribeiro ------------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20070716/6a192e13/attachment.htm From ashley.harvey at mat.ethz.ch Tue Jul 17 16:36:10 2007 From: ashley.harvey at mat.ethz.ch (Ashley Harvey) Date: Tue, 17 Jul 2007 16:36:10 +0200 Subject: [xcrysden] On Intel Macs? Message-ID: <40A5E984-8BAC-4943-9ADF-3E92EB282737@mat.ethz.ch> Dear all, I tried sending this message previously to the mailing list, but am not sure if it went through. If it did, sorry for the re-send. I was wondering if XCrySDen has yet to be ported to the Intel-based Macs? I saw the ~5 posts in the archive from May discussing the problem, but without a resolution. I would really love to use it. Thanks, Ashley ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Ashley Harvey, Ph.D. ETH Z?rich Nonmetallic Inorganic Materials phone: ++41 44 632 36 34 fax: ++41 44 632 11 32 email: ashley.harvey at mat.ethz.ch Wolfgang-Pauli-Str. 10, HCI G 531 8093 Z?rich ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20070717/12bd8eb3/attachment.htm From gilles.hug at onera.fr Tue Jul 17 22:00:32 2007 From: gilles.hug at onera.fr (Gilles Hug) Date: Tue, 17 Jul 2007 22:00:32 +0200 Subject: [xcrysden] On Intel Macs? In-Reply-To: <40A5E984-8BAC-4943-9ADF-3E92EB282737@mat.ethz.ch> References: <40A5E984-8BAC-4943-9ADF-3E92EB282737@mat.ethz.ch> Message-ID: Hi, I proposed to re-compile XCrySDen but had no action yet. The task would be to build an XCode project. I will surely need it and I motivated for it but I cannot promise when, so if anyone can help in a better frametime? Cheers, Gilles Le 17 juil. 07 ? 16:36, Ashley Harvey a ?crit : > Dear all, > > I tried sending this message previously to the mailing list, but am > not sure if it went through. If it did, sorry for the re-send. > > I was wondering if XCrySDen has yet to be ported to the Intel-based > Macs? I saw the ~5 posts in the archive from May discussing the > problem, but without a resolution. > I would really love to use it. > > Thanks, > Ashley > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Ashley Harvey, Ph.D. > ETH Z?rich > Nonmetallic Inorganic Materials > phone: ++41 44 632 36 34 > fax: ++41 44 632 11 32 > email: ashley.harvey at mat.ethz.ch > Wolfgang-Pauli-Str. 10, HCI G 531 > 8093 Z?rich > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > _______________________________________________ > 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/20070717/dce78257/attachment.htm From fplo542002 at yahoo.com Mon Jul 23 10:47:40 2007 From: fplo542002 at yahoo.com (Sherif Yehia) Date: Mon, 23 Jul 2007 01:47:40 -0700 (PDT) Subject: [xcrysden] XCrySDen Digest, Vol 1, Issue 162 In-Reply-To: Message-ID: <7485.10275.qm@web60522.mail.yahoo.com> Dear All How do I use XCRYSDEN to generate case.in5 to be NONPRTHO as input fro Wien2k spin density calculation for full Heusler alloys Co2MnSn L21 structure in the (110) plane Thank you for you effort and time --- xcrysden-request at democritos.it wrote: > 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. On Intel Macs? (Ashley Harvey) > 2. Re: On Intel Macs? (Gilles Hug) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 17 Jul 2007 16:36:10 +0200 > From: Ashley Harvey > Subject: [xcrysden] On Intel Macs? > To: xcrysden at democritos.it > Message-ID: > <40A5E984-8BAC-4943-9ADF-3E92EB282737 at mat.ethz.ch> > Content-Type: text/plain; charset="iso-8859-1" > > Dear all, > > I tried sending this message previously to the > mailing list, but am > not sure if it went through. If it did, sorry for > the re-send. > > I was wondering if XCrySDen has yet to be ported to > the Intel-based > Macs? I saw the ~5 posts in the archive from May > discussing the > problem, but without a resolution. > I would really love to use it. > > Thanks, > Ashley > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > Ashley Harvey, Ph.D. > ETH Z?rich > Nonmetallic Inorganic Materials > phone: ++41 44 632 36 34 > fax: ++41 44 632 11 32 > email: ashley.harvey at mat.ethz.ch > Wolfgang-Pauli-Str. 10, HCI G 531 > 8093 Z?rich > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/xcrysden/attachments/20070717/12bd8eb3/attachment-0001.htm > > > ------------------------------ > > Message: 2 > Date: Tue, 17 Jul 2007 22:00:32 +0200 > From: Gilles Hug > Subject: Re: [xcrysden] On Intel Macs? > To: XCrySDen mailing list > Message-ID: > > Content-Type: text/plain; charset="windows-1252" > > Hi, > I proposed to re-compile XCrySDen but had no action > yet. > The task would be to build an XCode project. > I will surely need it and I motivated for it but I > cannot promise > when, so if anyone can help in a better frametime? > Cheers, > Gilles > > > > > Le 17 juil. 07 ? 16:36, Ashley Harvey a ?crit : > > > Dear all, > > > > I tried sending this message previously to the > mailing list, but am > > not sure if it went through. If it did, sorry for > the re-send. > > > > I was wondering if XCrySDen has yet to be ported > to the Intel-based > > Macs? I saw the ~5 posts in the archive from May > discussing the > > problem, but without a resolution. > > I would really love to use it. > > > > Thanks, > > Ashley > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > Ashley Harvey, Ph.D. > > ETH Z?rich > > Nonmetallic Inorganic Materials > > phone: ++41 44 632 36 34 > > fax: ++41 44 632 11 32 > > email: ashley.harvey at mat.ethz.ch > > Wolfgang-Pauli-Str. 10, HCI G 531 > > 8093 Z?rich > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > > > > _______________________________________________ > > 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/20070717/dce78257/attachment-0001.htm > > > ------------------------------ > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > > End of XCrySDen Digest, Vol 1, Issue 162 > **************************************** > ____________________________________________________________________________________ Need a vacation? Get great deals to amazing places on Yahoo! Travel. http://travel.yahoo.com/ From John.Tse at usask.ca Thu Jul 26 20:57:16 2007 From: John.Tse at usask.ca (John S. Tse) Date: Thu, 26 Jul 2007 12:57:16 -0600 Subject: [xcrysden] Graphic card problem Message-ID: <1185476236.46a8ee8cb35bf@webmail.usask.ca> Recently I changed into a new computer and a new graphic card runnign WINDIW XP. I have installed new version of cygwin and also XCRYSDEN. However, when I started the program, the initialization page and also the normal starting page showed up as a flash and than vanish. I gather it must be due to a problem with my graphic crad. I wonder if XCRYSDEN supports X1550 ati radeon with 512 mB memory? Thanks John Dr. John S. Tse P From christian.meisenbichler at unileoben.ac.at Mon Jul 30 16:43:12 2007 From: christian.meisenbichler at unileoben.ac.at (Christian Meisenbichler) Date: Mon, 30 Jul 2007 16:43:12 +0200 Subject: [xcrysden] compile on ubuntu 7.041 Message-ID: Dear List we experience performance problems with Ubuntu 7.04 and the statically linked library when using the restricted drivers for Nvidia. so I tried to compile the source after installing the packages: libgl1-mesa-dev libglu1-mesa-dev libtk8.3 tk8.3-dev tclx8.3-dev and setting the include directories. compilation stops with: gcc -ansi -funroll-loops -fPIC -DUSE_FONTS -DUSE_FONTS -I /usr/include/tcl8.3/tcl-private/generic/ -I /usr/include/tcl8.3/tk-private/generic/ -I /usr/include/GL -I/usr/include/X11/ -c xcDisplayFunc.c xcDisplayFunc.c:162: error: static declaration of \u2018HandleDisplay\u2019 follows non-static declaration anaglyph.h:81: error: previous declaration of \u2018HandleDisplay\u2019 was here xcDisplayFunc.c:164: error: static declaration of \u2018CameraHome\u2019 follows non-static declaration anaglyph.h:82: error: previous declaration of \u2018CameraHome\u2019 was here xcDisplayFunc.c:165: error: static declaration of \u2018Normalise\u2019 follows non-static declaration anaglyph.h:83: error: previous declaration of \u2018Normalise\u2019 was here xcDisplayFunc.c:166: error: static declaration of \u2018CalcNormal\u2019 follows non-static declaration anaglyph.h:84: error: previous declaration of \u2018CalcNormal\u2019 was here make[2]: *** [xcDisplayFunc.o] Error 1 make[2]: Leaving directory `/fshome/chm/Desktop/XCrySDen-1.4.1s/C' make[1]: *** [compile] Error 2 make[1]: Leaving directory `/fshome/chm/Desktop/XCrySDen-1.4.1s/C' make: *** [src-C] Error 2 any hint? -------------- next part -------------- An HTML attachment was scrubbed... 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