From pckboy at gmail.com Tue Jan 5 14:22:39 2010 From: pckboy at gmail.com (E.M.) Date: Tue, 05 Jan 2010 07:22:39 -0600 Subject: [xcrysden] tot_charge Message-ID: <4B433D1F.3030104@gmail.com> Greetings I am simulating a chemical reaction and the total charge of the system changes, should I include this value or it does not matter in gas phase?. -it actually matters, for what I see-.....Does this affect the convergence procedure?. How?. Thanks! Eduardo From pckboy at gmail.com Tue Jan 5 15:20:48 2010 From: pckboy at gmail.com (E.M.) Date: Tue, 05 Jan 2010 08:20:48 -0600 Subject: [xcrysden] tot_charge Message-ID: <4B434AC0.7060902@gmail.com> Ok I think I got it. The problem is I was confusing a reaction with solid state band structure calculations!!!. If I am doing PO3, the charge of the molecule is (-1) however this makes 5+6*3=23 electrons, if I do tot_charge=-1, then the number of electrons is renormalized to 24 and I would be doing PO3 + (1e-) not the same as the PO3 molecule I want. For the state of the molecule I just have to use multiplicity and I am set, n spin should be better for cases were I got unpaired electrons, how about that? Peace Edu From burnus at net-b.de Tue Jan 19 17:28:55 2010 From: burnus at net-b.de (Tobias Burnus) Date: Tue, 19 Jan 2010 17:28:55 +0100 Subject: [xcrysden] XCrySDen: Build for openSUSE / crash under x86-64 due to a missing rendering context Message-ID: <4B55DDC7.7010800@net-b.de> Hello, I have build XCrySDen for openSUSE/SLES; feel free to use/link to See: http://software.opensuse.org/search?baseproject=ALL&p=1&q=xcrysden Those builds work like a charm under x86(-32, i686) but they crash under x86-64, which seems to be a bug in XCrySDen (which by chance works under i686): There seems to be no OpenGL rendering context when calling C/lightning.c's LoadLights. The crash happens for the first call to glLightfv, namely: /* take care of lights */ for ( il=0; il #include int main (int argc, char** argv) { GLfloat ambient[4] = {0.2, 0.2, 0.2, 1.0}; /* It crashes on x86-64 when one comments all glut* lines. */ glutInit(&argc, argv); glutInitDisplayMode (GLUT_SINGLE | GLUT_RGB); glutInitWindowSize (250, 250); glutInitWindowPosition (100, 100); glutCreateWindow ("hello"); glLightfv(GL_LIGHT0, GL_AMBIENT, ambient); glutMainLoop(); return 0; } PPPS: In order to build XCrySDen, I had to patch C/readstrf.c to use "size_t linesize" rather than "int". Additionally, I had to disable the internal implementation of getline/getdelim in favour of the glibc version (i.e. #define _GNU_SOURCE; #include in C/getline.h). Additionally, I had to add a missing protype for cryGeneralGridRegPeriodInterpolator_f_LCASI3D: --- C/crySurf.c.orig 2009-12-09 19:29:25.000000000 +0100 +++ C/crySurf.c 2009-12-09 19:35:07.000000000 +0100 @@ -46,6 +46,7 @@ extern void xcSurfSmoothing( ISOSURFACE *iso, float isolevel ); extern float ***cryRegPeriodInterpolator_f_LCASI3D(int n[3], int degree[3], float ***src); +extern float ***cryGeneralGridRegPeriodInterpolator_f_LCASI3D(int[3], int[3], float***); static void Set_Orig_and_Size( NEW_WIN_CONTEXT *wc, MOL_SURF *m, -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100119/28396f86/attachment.htm From xyzfxbd at hotmail.com Mon Jan 25 06:37:31 2010 From: xyzfxbd at hotmail.com (Fendy Lovefaith) Date: Mon, 25 Jan 2010 12:37:31 +0700 Subject: [xcrysden] Installation of xcrysden Message-ID: Dear everyone I'm a newbee in xcrysden and linux. I'm facing a problem with the installation......I have already define two environmental variable by typing /.xcConfigure This is the last result FINAL NOTE: before running xcrysden please load (source) your profile, i.e.: - for sh: . ~/.profile - for Bash: . ~/.bashrc - for Csh or Tclsh: source ~/.cshrc (( if you were instructed to manually edit your profile, please do so, and only then source the profile. )) Then type: xcrysden 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, you should include at least the following reference: [ref] A. Kokalj: J. Mol. Graphics Modelling, 1999, Vol. 17, p. 176--179. Code available from http://www.xcrysden.org/. Good Luck !!! And then I want to install the source package,,,,,I type in command line like this : [revival at localhost XCrySDen-1.4.1s-all]$ cp /system/Make.MY-SISTEM Make.sys cp: cannot stat `/system/Make.MY-SISTEM': No such file or directory Could someone tell what is wrong with my way of installation??? Thanks so much everyone GBU _________________________________________________________________ NEW! Get Windows Live FREE. http://www.get.live.com/wl/all -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100125/e8098a54/attachment.htm From bingmou2004 at gmail.com Mon Jan 25 07:38:05 2010 From: bingmou2004 at gmail.com (=?GB2312?B?s8LOsOnE?=) Date: Mon, 25 Jan 2010 14:38:05 +0800 Subject: [xcrysden] Installation of xcrysden In-Reply-To: References: Message-ID: Acturally there is no such Make.MY-SYSTEM file in directory system. You should check what system you use, eg. Linux, cywin, and find the suitable makefile whose suffix is the system name. If you use cywin in Windows, then copy the file Make.cywin, not Make.MY-SYSTEM 2010/1/25 Fendy Lovefaith > Dear everyone > > I'm a newbee in xcrysden and linux. I'm facing a problem with the > installation......I have already define two environmental variable by typing > /.xcConfigure > > This is the last result > > FINAL NOTE: before running xcrysden please load (source) your profile, > i.e.: > > - for sh: . ~/.profile > - for Bash: . ~/.bashrc > - for Csh or Tclsh: source ~/.cshrc > > (( if you were instructed to manually edit your profile, please do so, > and only then source the profile. )) > > Then type: xcrysden > > > 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, you should include at least the following reference: > > [ref] A. Kokalj: J. Mol. Graphics Modelling, 1999, Vol. 17, > p. 176--179. Code available from http://www.xcrysden.org/. > > > Good Luck !!! > > > And then I want to install the source package,,,,,I type in command line > like this : > > [revival at localhost XCrySDen-1.4.1s-all]$ cp /system/Make.MY-SISTEM > Make.sys > cp: cannot stat `/system/Make.MY-SISTEM': No such file or directory > > Could someone tell what is wrong with my way of installation??? > > Thanks so much everyone > > > GBU > > ------------------------------ > Windows Live Hotmail: Your friends can get your Facebook updates, right > from Hotmail(R). > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > -- ??? Chen Weibing ????????????????? The State Key Laboratory for Superlattices and Microstructures Institute of Semiconductor, Chinese Academy of Science -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100125/b62e8ee7/attachment.htm From xyzfxbd at hotmail.com Mon Jan 25 12:46:49 2010 From: xyzfxbd at hotmail.com (Fendy Lovefaith) Date: Mon, 25 Jan 2010 18:46:49 +0700 Subject: [xcrysden] Installation of xcrysden on Windows Message-ID: Dear ??? and others After reading the reply from ???, I try to find the makefile on my Mandriva (linux system) but I could not find it.........Then I'm thinking to try to install the xcrysden on windows,,,,so I have download the xc-1.5.18-cygwin-shared.tar.gz and the CYWGINbut I still can't find the file Make.cygwin..........I search around and I find makeinfo in C:/usr/cygwin/bin and also I found a file makewhatis in C:/usr/cygwin/sbin/...........Is it the file that needed for installation??? I will try continue to install the xcrysden in linux meanwhile waiting reply for the installation on windows..... thanks so much everyone GBU Date: Mon, 25 Jan 2010 14:38:05 +0800 From: bingmou2004 at gmail.com To: xcrysden at democritos.it Subject: Re: [xcrysden] Installation of xcrysden Acturally there is no such Make.MY-SYSTEM file in directory system. You should check what system you use, eg. Linux, cywin, and find the suitable makefile whose suffix is the system name. If you use cywin in Windows, then copy the file Make.cywin, not Make.MY-SYSTEM 2010/1/25 Fendy Lovefaith Dear everyone I'm a newbee in xcrysden and linux. I'm facing a problem with the installation......I have already define two environmental variable by typing /.xcConfigure This is the last result FINAL NOTE: before running xcrysden please load (source) your profile, i.e.: - for sh: . ~/.profile - for Bash: . ~/.bashrc - for Csh or Tclsh: source ~/.cshrc (( if you were instructed to manually edit your profile, please do so, and only then source the profile. )) Then type: xcrysden 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, you should include at least the following reference: [ref] A. Kokalj: J. Mol. Graphics Modelling, 1999, Vol. 17, p. 176--179. Code available from http://www.xcrysden.org/. Good Luck !!! And then I want to install the source package,,,,,I type in command line like this : [revival at localhost XCrySDen-1.4.1s-all]$ cp /system/Make.MY-SISTEM Make.sys cp: cannot stat `/system/Make.MY-SISTEM': No such file or directory Could someone tell what is wrong with my way of installation??? Thanks so much everyone GBU Windows Live Hotmail: Your friends can get your Facebook updates, right from Hotmail?. _______________________________________________ XCrySDen mailing list XCrySDen at democritos.it http://www.democritos.it/mailman/listinfo/xcrysden -- ??? Chen Weibing ????????????????? The State Key Laboratory for Superlattices and Microstructures Institute of Semiconductor, Chinese Academy of Science _________________________________________________________________ Windows Live: Friends get your Flickr, Yelp, and Digg updates when they e-mail you. http://www.microsoft.com/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:en-id:SI_SB_3:092010 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100125/ce6fe358/attachment.htm From bingmou2004 at gmail.com Mon Jan 25 13:54:41 2010 From: bingmou2004 at gmail.com (=?GB2312?B?s8LOsOnE?=) Date: Mon, 25 Jan 2010 20:54:41 +0800 Subject: [xcrysden] Installation of xcrysden on Windows In-Reply-To: References: Message-ID: I can't catch up with your idea. Where do you find the makefile? The file Make.ilnux is contained in the source code. When you download the source code and unpack it with tar, you can find a directory called "system "in which I think you should find all the makefiles 2010/1/25 Fendy Lovefaith > > Dear *??? *and others > > After reading the reply from *???*, I try to find the makefile on my > Mandriva (linux system) but I could not find it.........Then I'm thinking to > try to install the xcrysden on windows,,,,so I have download the > xc-1.5.18-cygwin-shared.tar.gzand the > *CYWGIN *but I still can't find the file > Make.cygwin..........I search around and I find makeinfo in > C:/usr/cygwin/bin and also I found a file makewhatis in > C:/usr/cygwin/sbin/...........Is it the file that needed for installation??? > > I will try continue to install the xcrysden in linux meanwhile waiting > reply for the installation on windows..... > > thanks so much everyone > > GBU > ------------------------------ > Date: Mon, 25 Jan 2010 14:38:05 +0800 > From: bingmou2004 at gmail.com > To: xcrysden at democritos.it > Subject: Re: [xcrysden] Installation of xcrysden > > Acturally there is no such Make.MY-SYSTEM file in directory system. You > should check what system you use, eg. Linux, cywin, and find the suitable > makefile whose suffix is the system name. If you use cywin in Windows, then > copy the file Make.cywin, not Make.MY-SYSTEM > > 2010/1/25 Fendy Lovefaith > > Dear everyone > > I'm a newbee in xcrysden and linux. I'm facing a problem with the > installation......I have already define two environmental variable by typing > /.xcConfigure > > This is the last result > > FINAL NOTE: before running xcrysden please load (source) your profile, > i.e.: > > - for sh: . ~/.profile > - for Bash: . ~/.bashrc > - for Csh or Tclsh: source ~/.cshrc > > (( if you were instructed to manually edit your profile, please do so, > and only then source the profile. )) > > Then type: xcrysden > > > 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, you should include at least the following reference: > > [ref] A. Kokalj: J. Mol. Graphics Modelling, 1999, Vol. 17, > p. 176--179. Code available from http://www.xcrysden.org/. > > > Good Luck !!! > > > And then I want to install the source package,,,,,I type in command line > like this : > > [revival at localhost XCrySDen-1.4.1s-all]$ cp /system/Make.MY-SISTEM > Make.sys > cp: cannot stat `/system/Make.MY-SISTEM': No such file or directory > > Could someone tell what is wrong with my way of installation??? > > Thanks so much everyone > > > GBU > > ------------------------------ > Windows Live Hotmail: Your friends can get your Facebook updates, right > from Hotmail(R). > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > > > > -- > ??? > Chen Weibing > ????????????????? > The State Key Laboratory for Superlattices and Microstructures > Institute of Semiconductor, Chinese Academy of Science > > > ------------------------------ > Chat online and in real-time with friends and family! Windows Live > Messenger > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > -- ??? Chen Weibing ????????????????? The State Key Laboratory for Superlattices and Microstructures Institute of Semiconductor, Chinese Academy of Science -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100125/0a9482c1/attachment.htm From xyzfxbd at hotmail.com Mon Jan 25 14:42:18 2010 From: xyzfxbd at hotmail.com (Fendy Lovefaith) Date: Mon, 25 Jan 2010 20:42:18 +0700 Subject: [xcrysden] Installation of xcrysden on Windows In-Reply-To: References: , Message-ID: Dear ??? and others Thanks so much for the reply from ??? I'm sorry that I misunderstand with the instruction in the readme files,,,,,,so I did according the readme files......I type in command line : [root at localhost XCrySDen-1.4.1s-all]# cp system/Make.linux Make.sys According to the README file,,,,I could edit the Make.sys file as needed but because I'm still a newbee in linux system,,,,,I change nothing with the file,,,,so I type again in the command line [root at localhost XCrySDen-1.4.1s-all]# make all bash: make: command not found is there something that I miss??? I know there is something that I did wrong,,,,,please pardon me if I would like to ask a help again Anyway I'm so thankful for everyone especially ??? to keep patient with a newbee like me Thanks so much xcrysden mailing list GBU Date: Mon, 25 Jan 2010 20:54:41 +0800 From: bingmou2004 at gmail.com To: xcrysden at democritos.it Subject: Re: [xcrysden] Installation of xcrysden on Windows I can't catch up with your idea. Where do you find the makefile? The file Make.ilnux is contained in the source code. When you download the source code and unpack it with tar, you can find a directory called "system "in which I think you should find all the makefiles 2010/1/25 Fendy Lovefaith Dear ??? and others After reading the reply from ???, I try to find the makefile on my Mandriva (linux system) but I could not find it.........Then I'm thinking to try to install the xcrysden on windows,,,,so I have download the xc-1.5.18-cygwin-shared.tar.gz and the CYWGINbut I still can't find the file Make.cygwin..........I search around and I find makeinfo in C:/usr/cygwin/bin and also I found a file makewhatis in C:/usr/cygwin/sbin/...........Is it the file that needed for installation??? I will try continue to install the xcrysden in linux meanwhile waiting reply for the installation on windows..... thanks so much everyone GBU Date: Mon, 25 Jan 2010 14:38:05 +0800 From: bingmou2004 at gmail.com To: xcrysden at democritos.it Subject: Re: [xcrysden] Installation of xcrysden Acturally there is no such Make.MY-SYSTEM file in directory system. You should check what system you use, eg. Linux, cywin, and find the suitable makefile whose suffix is the system name. If you use cywin in Windows, then copy the file Make.cywin, not Make.MY-SYSTEM 2010/1/25 Fendy Lovefaith Dear everyone I'm a newbee in xcrysden and linux. I'm facing a problem with the installation......I have already define two environmental variable by typing /.xcConfigure This is the last result FINAL NOTE: before running xcrysden please load (source) your profile, i.e.: - for sh: . ~/.profile - for Bash: . ~/.bashrc - for Csh or Tclsh: source ~/.cshrc (( if you were instructed to manually edit your profile, please do so, and only then source the profile. )) Then type: xcrysden 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, you should include at least the following reference: [ref] A. Kokalj: J. Mol. Graphics Modelling, 1999, Vol. 17, p. 176--179. Code available from http://www.xcrysden.org/. Good Luck !!! And then I want to install the source package,,,,,I type in command line like this : [revival at localhost XCrySDen-1.4.1s-all]$ cp /system/Make.MY-SISTEM Make.sys cp: cannot stat `/system/Make.MY-SISTEM': No such file or directory Could someone tell what is wrong with my way of installation??? Thanks so much everyone GBU Windows Live Hotmail: Your friends can get your Facebook updates, right from Hotmail?. _______________________________________________ XCrySDen mailing list XCrySDen at democritos.it http://www.democritos.it/mailman/listinfo/xcrysden -- ??? Chen Weibing ????????????????? The State Key Laboratory for Superlattices and Microstructures Institute of Semiconductor, Chinese Academy of Science Chat online and in real-time with friends and family! Windows Live Messenger _______________________________________________ XCrySDen mailing list XCrySDen at democritos.it http://www.democritos.it/mailman/listinfo/xcrysden -- ??? Chen Weibing ????????????????? The State Key Laboratory for Superlattices and Microstructures Institute of Semiconductor, Chinese Academy of Science _________________________________________________________________ Windows Live: Friends get your Flickr, Yelp, and Digg updates when they e-mail you. http://www.microsoft.com/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:en-id:SI_SB_3:092010 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100125/80bd8ae5/attachment-0001.htm From bingmou2004 at gmail.com Mon Jan 25 15:51:16 2010 From: bingmou2004 at gmail.com (=?GB2312?B?s8LOsOnE?=) Date: Mon, 25 Jan 2010 22:51:16 +0800 Subject: [xcrysden] Installation of xcrysden on Windows In-Reply-To: References: Message-ID: Actually all you need is the basic knowledage about shell and how to compile source codes. You are using a linux system whose software package manager is rpm, so you should try to install build-essential package in your system throught rpm command or any other GUI package manager software. It is only throught the build-essential package can you get the command "make' and complie the Xcrysden. However, now I strongely recommend you to find a binary package of Xcrysden for you system since you will meet a great number of software dependancy while you are compiling the source code, eg. tk8.4 and GL. It's not so easy for a newbie to solve these dependancies. If you insist or you can't find a binary package, just download the source code which contains all the needed library files( just find it In the website of Xcrysden), I will try to help you with my best. But don't expect too much since my compiled version still run with bugs. 2010/1/25 Fendy Lovefaith > > > Dear *??? *and others > > Thanks so much for the reply from *???* > > I'm sorry that I misunderstand with the instruction in the readme > files,,,,,,so I did according the readme files......I type in command line : > > [root at localhost XCrySDen-1.4.1s-all]# cp system/Make.linux Make.sys > > According to the README file,,,,I could edit the Make.sys file as needed > but because I'm still a newbee in linux system,,,,,I change nothing with the > file,,,,so I type again in the command line > > [root at localhost XCrySDen-1.4.1s-all]# make all > bash: make: command not found > > is there something that I miss??? > > I know there is something that I did wrong,,,,,please pardon me if I would > like to ask a help again > > Anyway I'm so thankful for everyone especially *??? *to keep patient with > a newbee like me > > Thanks so much xcrysden mailing list > > GBU > * > > * > ------------------------------ > Date: Mon, 25 Jan 2010 20:54:41 +0800 > > From: bingmou2004 at gmail.com > To: xcrysden at democritos.it > Subject: Re: [xcrysden] Installation of xcrysden on Windows > > > I can't catch up with your idea. Where do you find the makefile? The file > Make.ilnux is contained in the source code. When you download the source > code and unpack it with tar, you can find a directory called "system "in > which I think you should find all the makefiles > > 2010/1/25 Fendy Lovefaith > > > Dear *??? *and others > > After reading the reply from *???*, I try to find the makefile on my > Mandriva (linux system) but I could not find it.........Then I'm thinking to > try to install the xcrysden on windows,,,,so I have download the > xc-1.5.18-cygwin-shared.tar.gzand the > *CYWGIN *but I still can't find the file > Make.cygwin..........I search around and I find makeinfo in > C:/usr/cygwin/bin and also I found a file makewhatis in > C:/usr/cygwin/sbin/...........Is it the file that needed for installation??? > > I will try continue to install the xcrysden in linux meanwhile waiting > reply for the installation on windows..... > > thanks so much everyone > > GBU > ------------------------------ > Date: Mon, 25 Jan 2010 14:38:05 +0800 > From: bingmou2004 at gmail.com > To: xcrysden at democritos.it > Subject: Re: [xcrysden] Installation of xcrysden > > Acturally there is no such Make.MY-SYSTEM file in directory system. You > should check what system you use, eg. Linux, cywin, and find the suitable > makefile whose suffix is the system name. If you use cywin in Windows, then > copy the file Make.cywin, not Make.MY-SYSTEM > > 2010/1/25 Fendy Lovefaith > > Dear everyone > > I'm a newbee in xcrysden and linux. I'm facing a problem with the > installation......I have already define two environmental variable by typing > /.xcConfigure > > This is the last result > > FINAL NOTE: before running xcrysden please load (source) your profile, > i.e.: > > - for sh: . ~/.profile > - for Bash: . ~/.bashrc > - for Csh or Tclsh: source ~/.cshrc > > (( if you were instructed to manually edit your profile, please do so, > and only then source the profile. )) > > Then type: xcrysden > > > 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, you should include at least the following reference: > > [ref] A. Kokalj: J. Mol. Graphics Modelling, 1999, Vol. 17, > p. 176--179. Code available from http://www.xcrysden.org/. > > > Good Luck !!! > > > And then I want to install the source package,,,,,I type in command line > like this : > > [revival at localhost XCrySDen-1.4.1s-all]$ cp /system/Make.MY-SISTEM > Make.sys > cp: cannot stat `/system/Make.MY-SISTEM': No such file or directory > > Could someone tell what is wrong with my way of installation??? > > Thanks so much everyone > > > GBU > > ------------------------------ > Windows Live Hotmail: Your friends can get your Facebook updates, right > from Hotmail(R). > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > > > > -- > ??? > Chen Weibing > ????????????????? > The State Key Laboratory for Superlattices and Microstructures > Institute of Semiconductor, Chinese Academy of Science > > > ------------------------------ > Chat online and in real-time with friends and family! Windows Live > Messenger > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > > > > -- > ??? > Chen Weibing > ????????????????? > The State Key Laboratory for Superlattices and Microstructures > Institute of Semiconductor, Chinese Academy of Science > > > ------------------------------ > Chat online and in real-time with friends and family! Windows Live > Messenger > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > > -- ??? Chen Weibing ????????????????? The State Key Laboratory for Superlattices and Microstructures Institute of Semiconductor, Chinese Academy of Science -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100125/8e371a84/attachment.htm From tone.kokalj at ijs.si Mon Jan 25 17:58:15 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 25 Jan 2010 17:58:15 +0100 Subject: [xcrysden] 2D fermi-surface In-Reply-To: References: Message-ID: <1264438695.5857.8.camel@walk.ijs.si> On Sun, 2009-12-27 at 00:33 +0800, ?? wrote: > Dear All, > > Since I have plotted the 3D fermi surface.But I want to survey > some detail in a specify plane such as xy-plane.Beside to zoom in.Is > ther any way to get the the projection of 3D fermi surface onto the > the plane which is needed. Unfortunately not. The 2D display (i.e. contours) is, in principle, possible with general plotting program such as gnuplot. You need to generate a 2d k-mesh of a given plane, calculate the eigenvalues, gather and format the data so as to be suitable for gnuplot. 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 Jan 25 18:05:48 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 25 Jan 2010 18:05:48 +0100 Subject: [xcrysden] xcrysden in windows error In-Reply-To: <959168.18780.qm@web24001.mail.ird.yahoo.com> References: <959168.18780.qm@web24001.mail.ird.yahoo.com> Message-ID: <1264439148.5857.13.camel@walk.ijs.si> On Tue, 2009-12-29 at 13:54 +0000, Testuser Name wrote: > Dear all, > When I running xcrysden (XCrySDen-1.4.1bin-shared) on the cygwin. > and run FILE + ExCrysDen Examples+WIEN struct files > a error message apear > > > error copying "C:\XCrySDen-1.4.1bin-shared\tmp/xc_960/xc_struc.960" to "xc_struc.960": permission denied > error copying "C:\XCrySDen-1.4.1bin-shared\tmp/xc_960/xc_struc.960" to "xc_struc.960": permission denied I believe such file permission issues for xcrysden/cygwin happen when xcrysden is installed on non-cygwin area. I noticed that usually from cygwin one does not have enough permissions to alter the files which are under non-cygwin area. (it's also true my cygwin/windows experience is \approx 0) I suggest you move your xcrysden installation under the cygwin, i.e., in $HOME directory or something similar. 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 Jan 25 18:09:48 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 25 Jan 2010 18:09:48 +0100 Subject: [xcrysden] some problem with the xcrysden for crystal06 In-Reply-To: <200912301348405623067@mail.sdu.edu.cn> References: <200912301348405623067@mail.sdu.edu.cn> Message-ID: <1264439388.5857.17.camel@walk.ijs.si> On Wed, 2009-12-30 at 13:48 +0800, zhuyingtao wrote: > Dear all, > > I use the lastst xcrysden for windows with the help of the cygwin, > and want to dos2unix the crystal06 fort.34 because the error > following: > ==========================Error============================== > invalid number: incomprehensible list input > apparent state: unit 34 named fort.34 > last format: list io > lately reading sequential formatted external IO > /cygdrive/c/home/user/xcrysden/scripts/launch.sh: line 5: 23364 Aborted > ==========================Error end ========================== I don't know exactly what you were doing ... but you cannot load directly the crystal's fort.34 into xcrysden. Please provide more info ! 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 Jan 25 18:31:22 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 25 Jan 2010 18:31:22 +0100 Subject: [xcrysden] XCrySDen: Build for openSUSE / crash under x86-64 due to a missing rendering context In-Reply-To: <4B55DDC7.7010800@net-b.de> References: <4B55DDC7.7010800@net-b.de> Message-ID: <1264440682.5857.36.camel@walk.ijs.si> On Tue, 2010-01-19 at 17:28 +0100, Tobias Burnus wrote: > Hello, > > I have build XCrySDen for openSUSE/SLES; feel free to use/link to > See: > http://software.opensuse.org/search?baseproject=ALL&p=1&q=xcrysden > > Those builds work like a charm under x86(-32, i686) Excellent! > but they crash under x86-64, which seems to be a bug in XCrySDen > (which by chance works under i686): There seems to be no OpenGL > rendering context when calling C/lightning.c's LoadLights. The crash > happens for the first call to glLightfv, namely: > > /* take care of lights */ > for ( il=0; il if ( light[il].isenabled ) { > glLightfv(_LIGHT[il], GL_AMBIENT, light[il].ambient); > > The issue can be reproduced when creating a program (cf. below) which > just contains the call to glLightfv. If I use GLUT to create a > rendering context before calling glLightfv, it works on x86-64 without > crashing. > > I have been told that calling glLightfv without first creating a > rendering context is a bug, Absolutely perfect! I was not able to get it fixed, because I couldn't figured what caused the crash, although I knew it was in the first call to glLightfv function. Hence I merely used various workarounds. Now, I can make a proper fix to the code. I will also fix other things that you reported. Thank you very much ! 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 Jan 25 18:43:41 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 25 Jan 2010 18:43:41 +0100 Subject: [xcrysden] Installation of xcrysden In-Reply-To: References: Message-ID: <1264441421.5857.47.camel@walk.ijs.si> On Mon, 2010-01-25 at 12:37 +0700, Fendy Lovefaith wrote: > Dear everyone > > I'm a newbee in xcrysden and linux. Dear Fendy, >From all your posts I can suggest you the following: *) as a newbie, you should download some version of pre-build package. This does not require any compilation (no make files, nothing ...). Compiling xcrysden code is not so easy, especially not for a newbie. *) I strongly advice you to download one of the following: +) for 32-bit linux: http://www.xcrysden.org/download/xc-1.5.17-linux_x86-semishared.tar.gz +) for 64-bit linux: http://www.xcrysden.org/download/xc-1.5.21-linux_x86_64-semishared.tar.gz +) for cygwin: http://www.xcrysden.org/download/xc-1.5.18-cygwin-shared.tar.gz For any of this package, all you need to do is to unpack it, i.e., tar zxvf filename.tgz As you have already executed "./xcConfigure" you should update xcrysden info in the ~/.bashrc to point to the newly installed place (or alternatively delete the whole xcrysden info from ~/.bashrc file). 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 xyzfxbd at hotmail.com Tue Jan 26 09:18:13 2010 From: xyzfxbd at hotmail.com (Fendy Lovefaith) Date: Tue, 26 Jan 2010 15:18:13 +0700 Subject: [xcrysden] Installation of xcrysden In-Reply-To: <1264441421.5857.47.camel@walk.ijs.si> References: , <1264441421.5857.47.camel@walk.ijs.si> Message-ID: Dear ??? ,,,,Anton Kokalj,,,,and XCrysden mailing list I'm so honored to receive many replies for the installation of XCrysden,,,,so I have download the tar file for for 32-bit linux: http://www.xcrysden.org/download/xc-1.5.17-linux_x86-semishared.tar.gz and then I update the info in /.bashrc file like below #------------------------------------------------------------------------ XCRYSDEN_TOPDIR=/home/revival/XCrySDen-1.5.17-bin-semishared XCRYSDEN_SCRATCH=/home/revival/xcrys_temp export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util" I think I need a help again because I don't know what should I do next after I update the info in /.bashrc file........I try to find the subdirectory system from xc-1.5.17-linux_x86-semishared directory but I could not find any.........So that means I could not find the file make.linux I'm sorry to ask this silly question but could someone give me an advice what I should do after this to continue the installation???? I will not in my lab from tomorrow until next week so I will resume the installation process as soon as possible I come back......I will also give a reply to the XCrysden mailing list as soon as possible Thank you so much for the help.........I really appreciate any kind of help from the mailing list GBU > From: tone.kokalj at ijs.si > To: xcrysden at democritos.it > Date: Mon, 25 Jan 2010 18:43:41 +0100 > Subject: Re: [xcrysden] Installation of xcrysden > > On Mon, 2010-01-25 at 12:37 +0700, Fendy Lovefaith wrote: > > Dear everyone > > > > I'm a newbee in xcrysden and linux. > > > Dear Fendy, > > >From all your posts I can suggest you the following: > > *) as a newbie, you should download some version of pre-build package. > This does not require any compilation (no make files, nothing ...). > Compiling xcrysden code is not so easy, especially not for a newbie. > > *) I strongly advice you to download one of the following: > > +) for 32-bit linux: > http://www.xcrysden.org/download/xc-1.5.17-linux_x86-semishared.tar.gz > > +) for 64-bit linux: > http://www.xcrysden.org/download/xc-1.5.21-linux_x86_64-semishared.tar.gz > > +) for cygwin: > http://www.xcrysden.org/download/xc-1.5.18-cygwin-shared.tar.gz > > > For any of this package, all you need to do is to unpack it, i.e., > > tar zxvf filename.tgz > > As you have already executed "./xcConfigure" you should update xcrysden > info in the ~/.bashrc to point to the newly installed place (or > alternatively delete the whole xcrysden info from ~/.bashrc file). > > > 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 _________________________________________________________________ NEW! Get Windows Live FREE. http://www.get.live.com/wl/all -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100126/fa7b451f/attachment.htm From tone.kokalj at ijs.si Tue Jan 26 10:15:27 2010 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 26 Jan 2010 10:15:27 +0100 Subject: [xcrysden] Installation of xcrysden In-Reply-To: References: , <1264441421.5857.47.camel@walk.ijs.si> Message-ID: <1264497327.12843.1.camel@walk.ijs.si> On Tue, 2010-01-26 at 15:18 +0700, Fendy Lovefaith wrote: > Dear ??? ,,,,Anton Kokalj,,,,and XCrysden mailing list > > > I'm so honored to receive many replies for the installation of > XCrysden,,,,so I have download the tar file for for 32-bit linux: > http://www.xcrysden.org/download/xc-1.5.17-linux_x86-semishared.tar.gz > > > and then I update the info in /.bashrc file like below > > > #------------------------------------------------------------------------ > XCRYSDEN_TOPDIR=/home/revival/XCrySDen-1.5.17-bin-semishared > XCRYSDEN_SCRATCH=/home/revival/xcrys_temp > export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH > PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/ scripts: > $XCRYSDEN_TOPDIR/util" if your xcrysden is really in /home/revival/XCrySDen-1.5.17-bin-semishared, then all you need to do is: source ~/.bashrc xcrysden That's all. You don't need any make files, because xc-1.5.17-linux_x86-semishared.tar.gz is already compiled package. Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html From bingmou2004 at gmail.com Tue Jan 26 10:40:48 2010 From: bingmou2004 at gmail.com (=?GB2312?B?s8LOsOnE?=) Date: Tue, 26 Jan 2010 17:40:48 +0800 Subject: [xcrysden] Installation of xcrysden In-Reply-To: <1264497327.12843.1.camel@walk.ijs.si> References: <1264441421.5857.47.camel@walk.ijs.si> <1264497327.12843.1.camel@walk.ijs.si> Message-ID: Follow the big boss Tone Kokalj and I hope you get what you want. 2010/1/26 Tone Kokalj > On Tue, 2010-01-26 at 15:18 +0700, Fendy Lovefaith wrote: > > Dear ??? ,,,,Anton Kokalj,,,,and XCrysden mailing list > > > > > > I'm so honored to receive many replies for the installation of > > XCrysden,,,,so I have download the tar file for for 32-bit linux: > > http://www.xcrysden.org/download/xc-1.5.17-linux_x86-semishared.tar.gz > > > > > > and then I update the info in /.bashrc file like below > > > > > > #------------------------------------------------------------------------ > > XCRYSDEN_TOPDIR=/home/revival/XCrySDen-1.5.17-bin-semishared > > XCRYSDEN_SCRATCH=/home/revival/xcrys_temp > > export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH > > PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/ scripts: > > $XCRYSDEN_TOPDIR/util" > > if your xcrysden is really > in /home/revival/XCrySDen-1.5.17-bin-semishared, then all you need to do > is: > > source ~/.bashrc > xcrysden > > That's all. You don't need any make files, because > xc-1.5.17-linux_x86-semishared.tar.gz is already compiled package. > > 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 > -- ??? Chen Weibing ????????????????? The State Key Laboratory for Superlattices and Microstructures Institute of Semiconductor, Chinese Academy of Science -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100126/e58c770e/attachment.htm