From lucia.rodrigo at uam.es Mon Aug 6 04:16:27 2012 From: lucia.rodrigo at uam.es (Lucia Rodrigo Insausti) Date: Mon, 6 Aug 2012 04:16:27 +0200 Subject: [xcrysden] Library problem when installing Xcrysden in Windows 7 Message-ID: Dear all, I have tried to look for a solution to my problem in previous posts but I didn't managed to find one. Maybe I missed it. I have just installed the last version of cywin, then copied the xcrysden installation folder in its /home directory. When I start cywin and try to run xcrysden I get this error: $ ./xcrysden +-----------------------------------------------------------------+ |*****************************************************************| |* *| |* XCrySDen -- (X-Window) CRYstalline Structures and DENsities *| |* = === = === *| |*---------------------------------------------------------------*| |* *| |* Anton Kokalj (tone.kokalj at ijs.si) *| |* Jozef Stefan Institute, Ljubljana, Slovenia *| |* *| |* Copyright (c) 1996--2012 by Anton Kokalj *| |* *| |*****************************************************************| +-----------------------------------------------------------------+ Version: 1.5.53 Please report bugs to: tone.kokalj at ijs.si TERMS OF USE: ------------- XCRYSDEN is released under the GNU General Public License. Whenever graphics generated by XCRYSDEN are used in scientific publications, it shall be greatly appreciated to include an explicit reference. The preferred form is the following: [ref] A. Kokalj, Comp. Mater. Sci., Vol. 28, p. 155, 2003. Code available from http://www.xcrysden.org/. XCRYSDEN_TOPDIR=/home/xcrysden-1.5.53-bin-cygwin XCRYSDEN_SCRATCH=/tmp */home/xcrysden-1.5.53-bin-cygwin/bin/xcrys.exe: error while loading shared libraries: libtk8.5.dll: cannot open shared object file: No such file or directory* I have tried to look up in the webpage of cywin how to install this library. I don't even know if that's exactly the problem because I'm not very familiar with this kind of installing processes. I'll really appreciate any help on this!! Thanks Lucia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120806/e39c33f4/attachment.htm From lucia.rodrigo at uam.es Mon Aug 6 16:33:39 2012 From: lucia.rodrigo at uam.es (Lucia Rodrigo Insausti) Date: Mon, 6 Aug 2012 16:33:39 +0200 Subject: [xcrysden] Library problem when installing Xcrysden in Windows 7 In-Reply-To: References: Message-ID: Hi all, Finally I got to install the right packages of cygwin (I think) but I'm still not able to run the program properly. Now I get this new error message: $ ./xcrysden +-----------------------------------------------------------------+ |*****************************************************************| |* *| |* XCrySDen -- (X-Window) CRYstalline Structures and DENsities *| |* = === = === *| |*---------------------------------------------------------------*| |* *| |* Anton Kokalj (tone.kokalj at ijs.si) *| |* Jozef Stefan Institute, Ljubljana, Slovenia *| |* *| |* Copyright (c) 1996--2012 by Anton Kokalj *| |* *| |*****************************************************************| +-----------------------------------------------------------------+ Version: 1.5.53 Please report bugs to: tone.kokalj at ijs.si TERMS OF USE: ------------- XCRYSDEN is released under the GNU General Public License. Whenever graphics generated by XCRYSDEN are used in scientific publications, it shall be greatly appreciated to include an explicit reference. The preferred form is the following: [ref] A. Kokalj, Comp. Mater. Sci., Vol. 28, p. 155, 2003. Code available from http://www.xcrysden.org/. XCRYSDEN_TOPDIR=/home/xcrysden-1.5.53-bin-cygwin XCRYSDEN_SCRATCH=/tmp *Application initialization failed: no display name and no $DISPLAY environment variable Error in startup script: can't read "xcrys(platform)": no such variable while executing "if { $xcrys(platform) == "windows" } { # testing ... rename exec _tcl_exec proc exec {args} { global env # first try a normal exec..." (file "/home/xcrysden-1.5.53-bin-cygwin/Tcl/cygwin.tcl" line 19) invoked from within "source $system(TOPDIR)/Tcl/cygwin.tcl" (file "/home/xcrysden-1.5.53-bin-cygwin/Tcl/xcInit.tcl" line 443) *I have Xming installed in my computer which I thought would be enough as a X-server. But as I have already said I'm not very familiar with this kind of installing processes so I just keep trying everything I can think of. This one seems to be a problem of the program itself so I hope you can help me! :) Thank you!! Lucia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120806/9d3b999c/attachment.htm From member at linkedin.com Tue Aug 7 00:23:53 2012 From: member at linkedin.com (baaouague khaled via LinkedIn) Date: Mon, 6 Aug 2012 22:23:53 +0000 (UTC) Subject: [xcrysden] =?utf-8?q?Fa=C3=A7a_parte_da_minha_rede_no_LinkedIn?= Message-ID: <1901963452.9156234.1344291833629.JavaMail.app@ela4-bed84.prod> LinkedIn ------------ baaouague khaled solicitou sua adi??o como uma conex?o no LinkedIn: ------------------------------------------ Eu gostaria de adicion?-lo ? minha rede profissional no LinkedIn. Aceitar convite de baaouague khaled http://www.linkedin.com/e/-fe5rcs-h5k4ndav-2e/V2kbc-S-ecaYaqU8y2MQlJBQAcaYZU7r_FU/blk/I248311673_125/3wOtCVFbmdxnSVFbm8JrnpKqlZJrmZzbmNJpjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfPkOclYPdPoNcjcUd399bSBGqB1Ct35obPgSejoRc3cPcjwLrCBxbOYWrSlI/eml-comm_invm-b-in_ac-inv28/?hs=false&tok=2H--w0AXf_TBk1 Visualizar perfil de baaouague khaled http://www.linkedin.com/e/-fe5rcs-h5k4ndav-2e/rso/197724472/oED1/name/128644874_I248311673_125/?hs=false&tok=1k3x3GTy7_TBk1 ------------------------------------------ Voc? est? recebendo e-mails de convites. Este e-mail era para Andr? Pereira XCrysden. Saiba por que isto est? inclu?do: http://www.linkedin.com/e/-fe5rcs-h5k4ndav-2e/plh/http%3A%2F%2Fhelp%2Elinkedin%2Ecom%2Fapp%2Fanswers%2Fdetail%2Fa_id%2F4788/-GXI/?hs=false&tok=0z35giLg__TBk1 (c) 2012, LinkedIn Corporation. 2029 Stierlin Ct, Mountain View, CA 94043 - EUA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120806/940d1d99/attachment.htm From member at linkedin.com Wed Aug 8 05:53:04 2012 From: member at linkedin.com (=?UTF-8?Q?Lucas_Fern=C3=A1ndez_Seivane_via_LinkedIn?=) Date: Wed, 8 Aug 2012 03:53:04 +0000 (UTC) Subject: [xcrysden] =?utf-8?q?Fa=C3=A7a_parte_da_minha_rede_no_LinkedIn?= Message-ID: <1128131803.15454780.1344397984284.JavaMail.app@ela4-app0130.prod> LinkedIn ------------ Lucas Fern?ndez Seivane solicitou sua adi??o como uma conex?o no LinkedIn: ------------------------------------------ Eu gostaria de adicion?-lo ? minha rede profissional no LinkedIn. Aceitar convite de Lucas Fern?ndez Seivane http://www.linkedin.com/e/-fe5rcs-h5lvujo7-4w/V2kbc-S-ecaYaqU8y2MQlJBQAcaYZU7r_FU/blk/I248785881_125/3wOtCVFbmdxnSVFbm8JrnpKqlZJrmZzbmNJpjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfPkOclYNe3wRe3sUd399bQgUh70VpSVGbPgRczgQe30RcjwLrCBxbOYWrSlI/eml-comm_invm-b-in_ac-inv28/?hs=false&tok=0xLctlYILFVlk1 Visualizar perfil de Lucas Fern?ndez Seivane http://www.linkedin.com/e/-fe5rcs-h5lvujo7-4w/rso/21457001/cN8n/name/128644874_I248785881_125/?hs=false&tok=1RHWsF3afFVlk1 ------------------------------------------ Voc? est? recebendo e-mails de convites. Este e-mail era para Andr? Pereira XCrysden. Saiba por que isto est? inclu?do: http://www.linkedin.com/e/-fe5rcs-h5lvujo7-4w/plh/http%3A%2F%2Fhelp%2Elinkedin%2Ecom%2Fapp%2Fanswers%2Fdetail%2Fa_id%2F4788/-GXI/?hs=false&tok=0PcL_hprTFVlk1 (c) 2012, LinkedIn Corporation. 2029 Stierlin Ct, Mountain View, CA 94043 - EUA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120808/db39eda8/attachment.htm From cj4566 at gmail.com Wed Aug 8 09:49:00 2012 From: cj4566 at gmail.com (Jin Chang) Date: Wed, 8 Aug 2012 17:49:00 +1000 Subject: [xcrysden] k-point generation problem Message-ID: Hi All, I'm a new user of Xcrysden. I have a question about the k-point generation using Xcrysden. When I click the "k-path selection" below tool menu, a window pop out, saying "the guessed bravais lattice type: not-supported (the XSF's group number is 1)". I tried a few structures, they all gave this message. Does this mean I can't get the special k-points from Xcrysden? Following is an input file I opened, could anyone help me to generate the special k-points? Thank you! &CONTROL calculation = 'scf', restart_mode = 'from_scratch', pseudo_dir = "/pkg/suse11/quantum/5.0/pseudo", outdir = "/home/n7388683/QE/tmp", prefix = "100scf", tstress = .true tprnfor = .true / &SYSTEM ibrav = 8, celldm(1) = 12.42306308591684, celldm(2) = 1.61271676300578, celldm(3) = 2.859066169759659, nat = 32, ntyp = 2, occupations = 'smearing', smearing = 'gaussian', degauss = 0.02D0, ecutwfc = 30, ecutrho = 300, / &ELECTRONS diagonalization = 'david' conv_thr = 1.D-8, mixing_beta = 0.6, / ATOMIC_SPECIES Zn 65.3799972534 Zn.pbe-van.UPF O 15.9989995956 O.pbe-van_ak.UPF ATOMIC_POSITIONS crystal O 0.263888864 0.344244423 -0.001685542 O 0.013888845 0.343515874 0.148543251 O 0.013888801 0.093520173 0.053390015 O 0.263888855 0.094247127 0.203632594 O 0.763888929 0.344244426 -0.001685670 O 0.513888956 0.343516022 0.148543308 O 0.513888890 0.093520319 0.053390042 O 0.763889048 0.094247130 0.203632690 O 0.263888731 0.844247062 -0.001684524 O 0.013888855 0.843518205 0.148542338 O 0.013888867 0.593519332 0.053387801 O 0.263888857 0.594246737 0.203631467 O 0.763889008 0.844246982 -0.001684655 O 0.513888910 0.843518345 0.148542355 O 0.513888853 0.593519414 0.053387765 O 0.763888942 0.594246802 0.203631536 Zn 0.263888921 0.173444211 0.024427317 Zn 0.013888927 0.159770140 0.166488906 Zn 0.013888878 0.409759797 0.035464366 Zn 0.263888824 0.423464137 0.177485655 Zn 0.763888787 0.173444233 0.024427220 Zn 0.513889002 0.159770379 0.166489335 Zn 0.513888941 0.409759858 0.035464244 Zn 0.763889020 0.423464160 0.177485798 Zn 0.263888817 0.673445736 0.024425680 Zn 0.013888949 0.659772028 0.166489391 Zn 0.013888826 0.909759911 0.035467283 Zn 0.263888943 0.923464754 0.177487167 Zn 0.763888925 0.673445781 0.024425793 Zn 0.513888892 0.659772030 0.166489391 Zn 0.513888940 0.909760022 0.035467025 Zn 0.763888851 0.923464777 0.177487253 K_POINTS automatic 6 4 1 0 0 0 Regards, Jin Queensland University of Technology -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120808/93a86ef3/attachment.htm From tone.kokalj at ijs.si Thu Aug 9 09:15:24 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 09 Aug 2012 09:15:24 +0200 Subject: [xcrysden] Library problem when installing Xcrysden in Windows 7 In-Reply-To: References: Message-ID: <1344496524.4313.8.camel@catalyst.ijs.si> On Mon, 2012-08-06 at 16:33 +0200, Lucia Rodrigo Insausti wrote: > Hi all, > > Finally I got to install the right packages of cygwin (I think) but > I'm still not able to run the program properly. Now I get this new > error message: > > $ ./xcrysden > > +-----------------------------------------------------------------+ > |*****************************************************************| > |* *| > |* XCrySDen -- (X-Window) CRYstalline Structures and DENsities *| > |* = === = === *| > |*---------------------------------------------------------------*| > |* *| > |* Anton Kokalj (tone.kokalj at ijs.si) *| > |* Jozef Stefan Institute, Ljubljana, Slovenia *| > |* *| > |* Copyright (c) 1996--2012 by Anton Kokalj *| > |* *| > |*****************************************************************| > +-----------------------------------------------------------------+ > > Version: 1.5.53 > > Please report bugs to: tone.kokalj at ijs.si > > > TERMS OF USE: > ------------- > XCRYSDEN is released under the GNU General Public License. > > Whenever graphics generated by XCRYSDEN are used in scientific > publications, it shall be greatly appreciated to include an explicit > reference. The preferred form is the following: > > [ref] A. Kokalj, Comp. Mater. Sci., Vol. 28, p. 155, 2003. > Code available from http://www.xcrysden.org/. > > XCRYSDEN_TOPDIR=/home/xcrysden-1.5.53-bin-cygwin > XCRYSDEN_SCRATCH=/tmp > > Application initialization failed: no display name and no $DISPLAY > environment variable This means that you are trying to run xcrysden outside X-window environment, which won't work! First start the X-Window and then from, say, xterm launch the xcrysden! 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 Aug 9 09:17:10 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 09 Aug 2012 09:17:10 +0200 Subject: [xcrysden] k-point generation problem In-Reply-To: References: Message-ID: <1344496630.4313.10.camel@catalyst.ijs.si> On Wed, 2012-08-08 at 17:49 +1000, Jin Chang wrote: > Hi All, > > I'm a new user of Xcrysden. > I have a question about the k-point generation using Xcrysden. When I > click the "k-path selection" below tool menu, a window pop out, saying > "the guessed bravais lattice type: not-supported (the XSF's group > number is 1)". I tried a few structures, they all gave this message. > Does this mean I can't get the special k-points from Xcrysden? You always can get the special k-points. What you don't get with not-supported lattice is only the naming of the special k-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 aaron.celestian at wku.edu Fri Aug 10 16:55:32 2012 From: aaron.celestian at wku.edu (Celestian, Aaron) Date: Fri, 10 Aug 2012 09:55:32 -0500 Subject: [xcrysden] fink installation of xcrysden osx 10.8 Message-ID: <969CFB24-1885-4853-A45B-DFF2EC4ED5C6@wku.edu> Dear All, I am new to this program (and mailing list, so sorry if this has been addressed), and fairly new to OSX/unix in general. I'm trying to install xcrysden via fink. I believe I have configured fink correctly and I'm able to browse packages in dselect, but I do not see a distribution of xcrysden. From my terminal window i've tried: fink install xcrysden but fink replies back and says 'failed: no package found for specification 'xcrysden' I've also tried adding the version number to xcrysden to no avail. If anyone can help I would be grateful! Best Regards, Aaron From member at linkedin.com Thu Aug 16 23:20:37 2012 From: member at linkedin.com (Ahmed Boufelfel via LinkedIn) Date: Thu, 16 Aug 2012 21:20:37 +0000 (UTC) Subject: [xcrysden] =?utf-8?q?Fa=C3=A7a_parte_da_minha_rede_no_LinkedIn?= Message-ID: <1915435779.5567933.1345152037797.JavaMail.app@ela4-bed84.prod> LinkedIn ------------ Ahmed Boufelfel solicitou sua adi??o como uma conex?o no LinkedIn: ------------------------------------------ Eu gostaria de adicion?-lo ? minha rede profissional no LinkedIn. Aceitar convite de Ahmed Boufelfel http://www.linkedin.com/e/-fe5rcs-h5ycsj35-23/V2kbc-S-ecaYaqU8y2MQlJBQAcaYZU7r_FU/blk/I251837782_125/3wOtCVFbmdxnSVFbm8JrnpKqlZJrmZzbmNJpjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfPkOclYOe3sTcPwNdj99bTFdpQBGtz1cbPoUc38Tej4SczwLrCBxbOYWrSlI/eml-comm_invm-b-in_ac-inv28/?hs=false&tok=324vGTsFo05Ro1 Visualizar perfil de Ahmed Boufelfel http://www.linkedin.com/e/-fe5rcs-h5ycsj35-23/rso/172878553/u1Ud/name/128644874_I251837782_125/?hs=false&tok=2xwqilYXI05Ro1 ------------------------------------------ Voc? est? recebendo e-mails de convites. Este e-mail era para Andr? Pereira XCrysden. Saiba por que isto est? inclu?do: http://www.linkedin.com/e/-fe5rcs-h5ycsj35-23/plh/http%3A%2F%2Fhelp%2Elinkedin%2Ecom%2Fapp%2Fanswers%2Fdetail%2Fa_id%2F4788/-GXI/?hs=false&tok=0GVh1U_9U05Ro1 (c) 2012, LinkedIn Corporation. 2029 Stierlin Ct, Mountain View, CA 94043 - EUA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120816/95263287/attachment.htm From kh401 at cam.ac.uk Fri Aug 17 18:48:58 2012 From: kh401 at cam.ac.uk (Kiyotaka Hammura) Date: Fri, 17 Aug 2012 17:48:58 +0100 Subject: [xcrysden] how to identify k-space axes in Fermi Surface picture Message-ID: Dear XCrySDen experts, When we get Fermi Surface picture with XCrySDen, I do not know which axis is which (in k-space). Does anyone know how to know it or how to draw 'axis labels', please? Sincerely, Kiyo From jxzhu at lanl.gov Fri Aug 17 19:03:04 2012 From: jxzhu at lanl.gov (Zhu, Jianxin) Date: Fri, 17 Aug 2012 17:03:04 +0000 Subject: [xcrysden] how to identify k-space axes in Fermi Surface picture In-Reply-To: Message-ID: <1A9F0F275F0DE54BA1FBF55D068937C72406F296@ECS-EXG-P-MB05.win.lanl.gov> Dear XCrySDen experts, Also do you know how to change the cell line-width in the Fermi Surface picture? It seems that the option of modification for plotting the FS is much limited than for plotting the crystal structure. Thanks, Jianxin -----Original Message----- From: Kiyotaka Hammura Reply-To: XCrySDen mailing list Date: Fri, 17 Aug 2012 17:48:58 +0100 To: XCrySDen mailing list Subject: [xcrysden] how to identify k-space axes in Fermi Surface picture >Dear XCrySDen experts, > >When we get Fermi Surface picture with XCrySDen, I do not know which >axis is which (in k-space). Does anyone know how to know it or how to >draw 'axis labels', please? > >Sincerely, >Kiyo >_______________________________________________ >XCrySDen mailing list >XCrySDen at democritos.it >http://www.democritos.it/mailman/listinfo/xcrysden From acharya4689 at gmail.com Tue Aug 21 18:32:04 2012 From: acharya4689 at gmail.com (acharya k.l.n.) Date: Tue, 21 Aug 2012 22:02:04 +0530 Subject: [xcrysden] Help with installation Message-ID: Dear Xcrysden users, I want to install xcrysden on my fedora(32-bit system), I have followed the instructions given.. but when i give make all i get the following error. #------------------------------# # # # Compiling XCRYSDEN C-code # # # #------------------------------# cd C; make "TOPDIR=/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all" compile make[1]: Entering directory `/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/C' make TOPDIR=/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all make[2]: Entering directory `/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/C' gcc -ansi -funroll-loops -fPIC -DUSE_FONTS -DUSE_FONTS -I/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/external/src/tcl8.5.9/generic -I/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/external/src/tk8.5.9/generic -I/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/external/include -I/usr/X11R6/include -c fft3d.c In file included from fft3d.c:6:0: shankland.h:4:30: fatal error: meschach/matrix2.h: No such file or directory compilation terminated. make[2]: *** [fft3d.o] Error 1 make[2]: Leaving directory `/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/C' make[1]: *** [compile] Error 2 make[1]: Leaving directory `/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/C' make: *** [src-C] Error 2 [Fiasco at localhost XCrySDen-1.5.24-src-all]$ Could anyone plese tell me how can i get the software installed.... I am also attaching my make.sys file which is renamed as makefile2 due to gmail... Thank you..all.. -- With Regards, K L N Acharya, M.Tech., Nanoelectronics, SASTRA UNIVERSITY, Thanjavur. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120821/e3d44e21/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: Makefile Type: application/octet-stream Size: 7251 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20120821/e3d44e21/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: Makefile2 Type: application/octet-stream Size: 3223 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20120821/e3d44e21/attachment-0001.obj From arshadfarhan at hotmail.com Wed Aug 22 03:45:00 2012 From: arshadfarhan at hotmail.com (=?iso-8859-6?B?5c3lzyDH0dTPIOHRzcfm?=) Date: Wed, 22 Aug 2012 10:45:00 +0900 Subject: [xcrysden] Help with installation In-Reply-To: References: Message-ID: this error originates from the unavailability of some libraries. try xcrysden-1.5.53 instead, it will download and install all the required libraries it self. Date: Tue, 21 Aug 2012 22:02:04 +0530 From: acharya4689 at gmail.com To: xcrysden at democritos.it Subject: [xcrysden] Help with installation Dear Xcrysden users, I want to install xcrysden on my fedora(32-bit system), I have followed the instructions given.. but when i give make all i get the following error. #------------------------------# # ## Compiling XCRYSDEN C-code ## # #------------------------------#cd C; make "TOPDIR=/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all" compile make[1]: Entering directory `/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/C'make TOPDIR=/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all make[2]: Entering directory `/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/C'gcc -ansi -funroll-loops -fPIC -DUSE_FONTS -DUSE_FONTS -I/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/external/src/tcl8.5.9/generic -I/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/external/src/tk8.5.9/generic -I/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/external/include -I/usr/X11R6/include -c fft3d.c In file included from fft3d.c:6:0:shankland.h:4:30: fatal error: meschach/matrix2.h: No such file or directory compilation terminated.make[2]: *** [fft3d.o] Error 1make[2]: Leaving directory `/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/C' make[1]: *** [compile] Error 2make[1]: Leaving directory `/home/Fiasco/Tarballs/XCrySDen-1.5.24-src-all/C' make: *** [src-C] Error 2[Fiasco at localhost XCrySDen-1.5.24-src-all]$ Could anyone plese tell me how can i get the software installed.... I am also attaching my make.sys file which is renamed as makefile2 due to gmail... Thank you..all.. -- With Regards, K L N Acharya, M.Tech., Nanoelectronics,SASTRA UNIVERSITY,Thanjavur. _______________________________________________ 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/20120822/60cb53f4/attachment-0001.htm From pariah at sjtu.edu.cn Wed Aug 22 14:43:55 2012 From: pariah at sjtu.edu.cn (Zhang Xiaole) Date: Wed, 22 Aug 2012 20:43:55 +0800 Subject: [xcrysden] eroor while loading shared libraries: libquadmath.so.0 Message-ID: <5034D40B.9050004@sjtu.edu.cn> Dear all When i after the step 'xcConfigure' with semishared packages, i just type the command xcrysden to launch the programme. The programme can start but with error with /bin/ftnunit: error while loading shared libraries: libquadmath.so.0: cannot open shared object file: No such file or directory. what should i do to fix this error? Thanks in advanced Cheers! Sheleon From tone.kokalj at ijs.si Mon Aug 27 16:56:24 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 27 Aug 2012 16:56:24 +0200 Subject: [xcrysden] how to identify k-space axes in Fermi Surface picture In-Reply-To: References: Message-ID: <1346079384.4333.18.camel@catalyst.ijs.si> On Fri, 2012-08-17 at 17:48 +0100, Kiyotaka Hammura wrote: > Dear XCrySDen experts, > > When we get Fermi Surface picture with XCrySDen, I do not know which > axis is which (in k-space). Does anyone know how to know it or how to > draw 'axis labels', please? In Fermi-Surface viewer there is no option to display the vectors +labels, but this is possible via the "Tools-->k-path selection", but for this you will need an associated normal XSF file. You can then compare the two Briulloiun zones to find out the directions. 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 Mon Aug 27 17:04:14 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 27 Aug 2012 17:04:14 +0200 Subject: [xcrysden] how to identify k-space axes in Fermi Surface picture In-Reply-To: <1A9F0F275F0DE54BA1FBF55D068937C72406F296@ECS-EXG-P-MB05.win.lanl.gov> References: <1A9F0F275F0DE54BA1FBF55D068937C72406F296@ECS-EXG-P-MB05.win.lanl.gov> Message-ID: <1346079854.4333.22.camel@catalyst.ijs.si> On Fri, 2012-08-17 at 17:03 +0000, Zhu, Jianxin wrote: > Dear XCrySDen experts, > > Also do you know how to change the cell line-width in the Fermi Surface > picture? > It seems that the option of modification for plotting the FS is much > limited than for plotting the crystal structure. This is correct, it is more limited and there is no option for this. It would be a good idea to add a few more options, though. 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 Mon Aug 27 17:22:55 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 27 Aug 2012 17:22:55 +0200 Subject: [xcrysden] eroor while loading shared libraries: libquadmath.so.0 In-Reply-To: <5034D40B.9050004@sjtu.edu.cn> References: <5034D40B.9050004@sjtu.edu.cn> Message-ID: <1346080975.4333.29.camel@catalyst.ijs.si> On Wed, 2012-08-22 at 20:43 +0800, Zhang Xiaole wrote: > Dear all > When i after the step 'xcConfigure' with semishared packages, i just > type the command xcrysden to launch the programme. The programme can > start but with error with /bin/ftnunit: error while loading shared > libraries: libquadmath.so.0: cannot open shared object file: No such > file or directory. Grrrr. Again this libquadmath stuff. I don't know why gfortarn is linking against it. The easiest thing would be to install libquadmath via linux distro mechanism. If you use debian-based distro: apt-get install libquadmath0 For fedore-based distros: yum install libquadmath etc ... 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 kh401 at cam.ac.uk Mon Aug 27 18:25:54 2012 From: kh401 at cam.ac.uk (Kiyotaka Hammura) Date: Mon, 27 Aug 2012 17:25:54 +0100 Subject: [xcrysden] how to identify k-space axes in Fermi Surface picture In-Reply-To: <1346079384.4333.18.camel@catalyst.ijs.si> References: <1346079384.4333.18.camel@catalyst.ijs.si> Message-ID: Dear Tone, I cannot find a window having a "Tools" option anywhere. Once a Fermi Surface is drawn, there are only four windows turning up: "***XCrySDen***", " BARGraph", "Band widths", and "***XCrySDen - Fermi Surface:", all of which do not have the option. Before drawing a Fermi Surface, "Tools" can be recognised in the window "XCrySDen", but it is not highlighted, meaning that we cannot press it. Could you tell me how to choose the option, please? Regards, Kiyo On 27 August 2012 15:56, Tone Kokalj wrote: > On Fri, 2012-08-17 at 17:48 +0100, Kiyotaka Hammura wrote: >> Dear XCrySDen experts, >> >> When we get Fermi Surface picture with XCrySDen, I do not know which >> axis is which (in k-space). Does anyone know how to know it or how to >> draw 'axis labels', please? > > In Fermi-Surface viewer there is no option to display the vectors > +labels, but this is possible via the "Tools-->k-path selection", but > for this you will need an associated normal XSF file. You can then > compare the two Briulloiun zones to find out the directions. > > 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 > http://www.democritos.it/mailman/listinfo/xcrysden From arshadfarhan at hotmail.com Tue Aug 28 05:05:15 2012 From: arshadfarhan at hotmail.com (=?iso-8859-6?B?5c3lzyDH0dTPIOHRzcfm?=) Date: Tue, 28 Aug 2012 12:05:15 +0900 Subject: [xcrysden] problem in Fermi Surface Visualization Message-ID: Dear prof. tone,in my old posts (http://www.democritos.it/pipermail/xcrysden/2012-March/001121.html) i had been observing problems with fermi surface visualization.as you suggested i compiled the latest version, which downloaded and installed all the required libraries it self. for the time it worked great. however, it is again having same problem. when i try to visualize FS, it crashes with the following error: *** glibc detected *** /home/mafarhan/programs/xcrysden-1.5.53/bin/xcrys: free(): invalid next size (normal): 0x0000000001cdbae0 *** ======= Backtrace: ========= /lib64/libc.so.6[0x30c787245f] /lib64/libc.so.6(cfree+0x4b)[0x30c78728bb] /home/mafarhan/programs/xcrysden-1.5.53/bin/xcrys[0x462bb8] /home/mafarhan/programs/xcrysden-1.5.53/bin/xcrys[0x47a97d] /home/mafarhan/programs/xcrysden-1.5.53/bin/xcrys[0x480a33] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclInvokeStringCommand+0x6f)[0x2ae3bf02dfbf] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf071d70] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclObjInterpProcCore+0x11d)[0x2ae3bf0b19ad] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf071d70] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclObjInterpProcCore+0x11d)[0x2ae3bf0b19ad] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(Tcl_EvalObjv+0x43)[0x2ae3bf030393] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclEvalObjEx+0x390)[0x2ae3bf0307f0] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf0b2321] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf071d70] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclObjInterpProcCore+0x11d)[0x2ae3bf0b19ad] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf071d70] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclObjInterpProcCore+0x11d)[0x2ae3bf0b19ad] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(Tcl_EvalObjv+0x43)[0x2ae3bf030393] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclEvalObjEx+0x390)[0x2ae3bf0307f0] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf03ac05] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf071d70] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclObjInterpProcCore+0x11d)[0x2ae3bf0b19ad] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf071d70] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclObjInterpProcCore+0x11d)[0x2ae3bf0b19ad] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(Tcl_EvalObjv+0x43)[0x2ae3bf030393] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclEvalObjEx+0x390)[0x2ae3bf0307f0] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf0b2321] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf071d70] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclObjInterpProcCore+0x11d)[0x2ae3bf0b19ad] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f2bb] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf071d70] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclObjInterpProcCore+0x11d)[0x2ae3bf0b19ad] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so[0x2ae3bf02f1b9] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(Tcl_EvalObjv+0x43)[0x2ae3bf030393] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(TclEvalObjEx+0x390)[0x2ae3bf030/home/mafarhan/programs/xcrysden-1.5.5 3/external/lib/libtk8.5.so(TkBindEventProc+0x178)[0x2ae3bed01048] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtk8.5.so(Tk_HandleEvent+0x3e7)[0x2ae3bed068c7] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtk8.5.so[0x2ae3bed06ce0] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(Tcl_ServiceEvent+0x5d)[0x2ae3bf0a351d] /home/mafarhan/programs/xcrysden-1.5.53/external/lib/libtcl8.5.so(Tcl_DoOneEvent+0x8e)[0x2ae3bf0a378e] ======= Memory map: ======== 00400000-004c9000 r-xp 00000000 08:11 3758224213 /home/mafarhan/programs/xcrysden-1.5.53/bin/xcrys 006c8000-006cc000 rw-p 000c8000 08:11 3758224213 /home/mafarhan/programs/xcrysden-1.5.53/bin/xcrys 006cc000-00735000 rw-p 006cc000 00:00 0 0128e000-02029000 rw-p 0128e000 00:00 0 [heap] 30c7000000-30c701c000 r-xp 00000000 08:01 12747083 /lib64/ld-2.5.so 30c721c000-30c721d000 r--p 0001c000 08:01 12747083 /lib64/ld-2.5.so 30c721d000-30c721e000 rw-p 0001d000 08:01 12747083 /lib64/ld-2.5.so 30c7800000-30c794e000 r-xp 00000000 08:01 12747084 /lib64/libc-2.5.so 30c794e000-30c7b4e000 ---p 0014e000 08:01 12747084 /lib64/libc-2.5.so 30c7b4e000-30c7b52000 r--p 0014e000 08:01 12747084 /lib64/libc-2.5.so 30c7b52000-30c7b53000 rw-p 00152000 08:01 12747084 /lib64/libc-2.5.so 30c7b53000-30c7b58000 rw-p 30c7b53000 00:00 0 30c7c00000-30c7c82000 r-xp 00000000 08:01 12747088 /lib64/libm-2.5.so 30c7c82000-30c7e81000 ---p 00082000 08:01 12747088 /lib64/libm-2.5.so 30c7e81000-30c7e82000 r--p 00081000 08:01 12747088 /lib64/libm-2.5.so 30c7e82000-30c7e83000 rw-p 00082000 08:01 12747088 /lib64/libm-2.5.so 30c8000000-30c8002000 r-xp 00000000 08:01 12747085 /lib64/libdl-2.5.so 30c8002000-30c8202000 ---p 00002000 08:01 12747085 /lib64/libdl-2.5.so 30c8202000-30c8203000 r--p 00002000 08:01 12747085 /lib64/libdl-2.5.so 30c8203000-30c8204000 rw-p 00003000 08:01 12747085 /lib64/libdl-2.5.so 30c8400000-30c8416000 r-xp 00000000 08:01 12747086 /lib64/libpthread-2.5.so 30c8416000-30c8615000 ---p 00016000 08:01 12747086 /lib64/libpthread-2.5.so 30c8615000-30c8616000 r--p 00015000 08:01 12747086 /lib64/libpthread-2.5.so 30c8616000-30c8617000 rw-p 00016000 08:01 12747086 /lib64/libpthread-2.5.so 30c8617000-30c861b000 rw-p 30c8617000 00:00 0 30c8800000-30c8802000 r-xp 00000000 08:01 68776 /usr/lib64/libXau.so.6.0.0 30c8802000-30c8a01000 ---p 00002000 08:01 68776 /usr/lib64/libXau.so.6.0.0 30c8a01000-30c8a02000 rw-p 00001000 08:01 68776 /usr/lib64/libXau.so.6.0.0 30c8c00000-30c8c05000 r-xp 00000000 08:01 69058 /usr/lib64/libXdmcp.so.6.0.0 30c8c05000-30c8e04000 ---p 00005000 08:01 69058 /usr/lib64/libXdmcp.so.6.0.0 30c8e04000-30c8e05000 rw-p 00004000 08:01 69058 /usr/lib64/libXdmcp.so.6.0.0 30c9000000-30c9105000 r-xp 00000000 08:01 69788 /usr/lib64/libX11.so.6.2.0 30c9105000-30c9305000 ---p 00105000 08:01 69788 /usr/lib64/libX11.so.6.2.0 30c9305000-30c930c000 rw-p 00105000 08:01 69788 /usr/lib64/libX11.so.6.2.0 30c9400000-30c9410000 r-xp 00000000 08:01 71084 /usr/lib64/libXext.so.6.4.0 30c9410000-30c9610000 ---p 00010000 08:01 71084 /usr/lib64/libXext.so.6.4.0 30c9610000-30c9611000 rw-p 00010000 08:01 71084 /usr/lib64/libXext.so.6.4.0 30c9800000-30c987f000 r-xp 00000000 08:01 71173 /usr/lib64/lib/home/mafarhan/programs/xcrysden-1.5.53/xcrysden : line 233: 8887 Aborted ${XCRYSDEN_XCRYS_DIR}/xcrys ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPDIR $XCRYS DEN_SCRATCH "$@" > /dev/null i had tried with older version of xcrysden also and there it gave a "segmentation fault" as follows: /home/Force/program/XCrySDen-1.5.21-bin-semishared/xcrysden: line 217: 9785 Segmentation fault ${XCRYSDEN_TOPDIR}/bin/xcrys ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH $ARGS > /dev/null Please help me solve this issue.Regards,Arshad Farhan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120828/b497d71f/attachment-0001.htm From tone.kokalj at ijs.si Fri Aug 31 18:48:08 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Fri, 31 Aug 2012 18:48:08 +0200 Subject: [xcrysden] fink installation of xcrysden osx 10.8 In-Reply-To: <969CFB24-1885-4853-A45B-DFF2EC4ED5C6@wku.edu> References: <969CFB24-1885-4853-A45B-DFF2EC4ED5C6@wku.edu> Message-ID: <1346431688.4373.20.camel@catalyst.ijs.si> On Fri, 2012-08-10 at 09:55 -0500, Celestian, Aaron wrote: > Dear All, > > I am new to this program (and mailing list, so sorry if this has been addressed), and fairly new to OSX/unix in general. > > I'm trying to install xcrysden via fink. I believe I have configured fink correctly and I'm able to browse packages in dselect, but I do not see a distribution of xcrysden. From my terminal window i've tried: > > fink install xcrysden > > but fink replies back and says 'failed: no package found for specification 'xcrysden' I am forwarding the reply of Hanspeter Niederstrasser about this issue: -------- Forwarded Message -------- From: Hanspeter Niederstrasser To: tone.kokalj at ijs.si Subject: Re: [Fwd: [xcrysden] fink installation of xcrysden osx 10.8] Date: Wed, 29 Aug 2012 10:21:10 -0400 The reason dselect didn't show the xcrysden package is because it only works on binary distributions, of which Fink doesn't have one for 10.8. And your initial attempt using 'fink install' didn't work because it was lacking the updated package list. To get the full updated list of available packages so that 'fink install PKG' works, try 'fink selfupdate-rsync' (can use just 'fink selfupdate' after the first time). 'fink install xcrysden' should work after this. Hanspeter (Fink's xcrysden maintainer)