From masoudnahali at gmail.com Sun Jul 1 04:39:27 2012 From: masoudnahali at gmail.com (m) Date: Sun, 1 Jul 2012 04:39:27 +0200 Subject: [xcrysden] name and path ! Message-ID: Hi When you are opening an input or output file of Quantum Espresso by XCrysDen in the meantime you can see the text of the input or output file and then it disappears and one can see the structure on the screen. So every thing is OK and nice. At top-left side of the XCrysDen screen one can see something like " XCrysden : pwi2xsf.xsf_out" and it seems that there is no information about the real name of the file that was opened or its PATH on the screen. Although the user knows the name and path of the file which was opened may be It should be nicer and more useful if XCrysDen displayed the name or path of the files somewhere on its screen. Ciao, m ---------------------------------------- Masoud Nahali International School for Advanced Studies (SISSA) Babol University of Technology (NIT) masoud.nahali at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120701/487a0b33/attachment.htm From arshadfarhan at hotmail.com Tue Jul 3 11:06:59 2012 From: arshadfarhan at hotmail.com (=?iso-8859-6?B?5c3lzyDH0dTPIOHRzcfm?=) Date: Tue, 3 Jul 2012 18:06:59 +0900 Subject: [xcrysden] problem in case.klist_band file Message-ID: Dear Xcrysden Users & Developers,i'm using Xcrysden in conjunction with Wien2k. i have the latest versions of both.when i try to visualize fermi surface of a non magnetic material, it gives error as "Child killed: Segmentation Violation" this error does not occur to other magnetic cases.Also when i try to construct case.klist_band file, the multiplier is too large and the resulting file contains **** in place of k point coordinates. few lines are copied in the following as example: K.1 0 0 0***** 2.0-8.00 8.00 k-list generated by XCrySDen 3483 0 0***** 2.0 6966 0 0***** 2.0 10449 0 0***** 2.0 13932 0 0***** 2.0 17415 0 0***** 2.0 20898 0 0***** 2.0 24381 0 0***** 2.0 27864 0 0***** 2.0 31347 0 0***** 2.0 34830 0 0***** 2.0 38313 0 0***** 2.0 41796 0 0***** 2.0 45279 0 0***** 2.0 48762 0 0***** 2.0 52245 0 0***** 2.0 55728 0 0***** 2.0 59211 0 0***** 2.0 62694 0 0***** 2.0 66177 0 0***** 2.0 69660 0 0***** 2.0 73143 0 0***** 2.0 76626 0 0***** 2.0 80109 0 0***** 2.0 83592 0 0***** 2.0 87075 0 0***** 2.0 90558 0 0***** 2.0 94041 0 0***** 2.0 97524 0 0***** 2.0 ***** 0 0***** 2.0 ***** 0 0***** 2.0 ***** 0 0***** 2.0 ***** 0 0***** 2.0 ***** 0 0***** 2.0 ***** 0 0***** 2.0 ***** 0 0***** 2.0 ***** 0 0***** 2.0 ***** 0 0***** 2.0 ***** 0 0***** 2.0K.2 97524 0 0***** 2.0 98598 0-2593***** 2.0 99672 0-5186***** 2.0 ***** 0-7779***** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 ***** 0********** 2.0 it seems that it is due to the limitation of number of digits specified for the coordinates. Please help me with this. Regards,M. Arshad Farhan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120703/9648f521/attachment.htm From kh401 at cam.ac.uk Wed Jul 4 16:13:14 2012 From: kh401 at cam.ac.uk (Kiyotaka Hammura) Date: Wed, 4 Jul 2012 15:13:14 +0100 Subject: [xcrysden] immediate crash after launch (1.5.24-3 on Mac OS X 10.6.8) Message-ID: Dear experts of xcrysden, Could you help me get xcrysden to work on my MacBook Pro? My environment follows: xcrysden: ver 1.5.24-3 MacBook Pro: OS X 10.6.8, 2.66GHz Intel Core 2 Duo, 8 GB 1067 MHz DDR3 It looks that the installation was duly complete, but when I try to run it on X11 it crashes immediately after giving the opening screen for only a moment (~0.1 s). I also tried v1.5.53, but it also did not work, either. I already tried "fink selfupdate" and "fink update-all". A funny thing is that I can confirm that it (=v1.5.24-3) works perfectly on MacPro Quad-Core Intel Xeon, which is running on the same OS version as the MacBook Pro. Any comment or suggestion is most appreciated. Kiyo From zucco at dipteris.unige.it Wed Jul 4 21:51:34 2012 From: zucco at dipteris.unige.it (Marino Vetuschi Zuccolini) Date: Wed, 4 Jul 2012 21:51:34 +0200 Subject: [xcrysden] immediate crash after launch (1.5.24-3 on Mac OS X 10.6.8) In-Reply-To: References: Message-ID: Hi Kiyo, if you search about the topic on the list probably you will find that on some Mac Xcrysden runs well on other Mac not (video flickering mainly). I solved some weeks ago the problem installing on VirtualBox an Opensuse distribution on which I transferred all the unix packages compiled firstly on Mac OS X. Maybe I betrayed the Mac philosophy but now XCrysden runs perfectly and Virtualbox is stable and customizable depending on available hardware. Hope this helps m. On 4 Jul 2012, at 16:13, Kiyotaka Hammura wrote: > Dear experts of xcrysden, > > Could you help me get xcrysden to work on my > MacBook Pro? My environment follows: > > xcrysden: ver 1.5.24-3 > MacBook Pro: OS X 10.6.8, 2.66GHz Intel Core 2 Duo, 8 GB 1067 MHz DDR3 > > It looks that the installation was duly complete, but when I try to > run it on X11 it crashes immediately after giving the opening screen for > only a moment (~0.1 s). I also tried v1.5.53, but it also did not > work, either. I already tried "fink selfupdate" and "fink > update-all". A funny thing is that I can confirm that it (=v1.5.24-3) > works perfectly on MacPro Quad-Core Intel Xeon, which is running on > the same OS version as the MacBook Pro. > > Any comment or suggestion is most appreciated. > > Kiyo > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden ******************************************************* Marino Vetuschi Zuccolini zucco at dipteris.unige.it Researcher / Geochemist Laboratory of Geochemistry DIpartimento di Scienze della Terra, dell'Ambiente e della Vita (DISTAV) - Universit? di Genova Tel. ++39 010 3538136 Fax. ++39 010 352169 Corso Europa 26, 16132 - Genova - Italy From gkucukdalyan at gmail.com Thu Jul 5 20:07:23 2012 From: gkucukdalyan at gmail.com (Gulcin Tetiker) Date: Thu, 5 Jul 2012 14:07:23 -0400 Subject: [xcrysden] Charge density calculation Message-ID: Hi All, I am trying to calculate the individual charge density of lithium- graphene system. And i would like to know how much charge graphene and lithium have individually. For example; % 80 graphene ,% 20 lithium. Is there a way to do so? Thanks for the help. Gulcin From kh401 at cam.ac.uk Mon Jul 9 16:08:31 2012 From: kh401 at cam.ac.uk (Kiyotaka Hammura) Date: Mon, 9 Jul 2012 15:08:31 +0100 Subject: [xcrysden] immediate crash after launch (1.5.24-3 on Mac OS X 10.6.8) In-Reply-To: References: Message-ID: Thanks, Marino, for your comment. I will look into archives to deal with the similar topic. Nevertheless, please let me raise an inquiry again if I need your help. Kiyo On 4 July 2012 20:51, Marino Vetuschi Zuccolini wrote: > Hi Kiyo, > > if you search about the topic on the list probably you will find that on some Mac Xcrysden runs well on other Mac not (video flickering mainly). > > I solved some weeks ago the problem installing on VirtualBox an Opensuse distribution on which I transferred all the unix packages compiled firstly on Mac OS X. > Maybe I betrayed the Mac philosophy but now XCrysden runs perfectly and Virtualbox is stable and customizable depending on available hardware. > > Hope this helps > > m. > > > On 4 Jul 2012, at 16:13, Kiyotaka Hammura wrote: > >> Dear experts of xcrysden, >> >> Could you help me get xcrysden to work on my >> MacBook Pro? My environment follows: >> >> xcrysden: ver 1.5.24-3 >> MacBook Pro: OS X 10.6.8, 2.66GHz Intel Core 2 Duo, 8 GB 1067 MHz DDR3 >> >> It looks that the installation was duly complete, but when I try to >> run it on X11 it crashes immediately after giving the opening screen for >> only a moment (~0.1 s). I also tried v1.5.53, but it also did not >> work, either. I already tried "fink selfupdate" and "fink >> update-all". A funny thing is that I can confirm that it (=v1.5.24-3) >> works perfectly on MacPro Quad-Core Intel Xeon, which is running on >> the same OS version as the MacBook Pro. >> >> Any comment or suggestion is most appreciated. >> >> Kiyo >> _______________________________________________ >> XCrySDen mailing list >> XCrySDen at democritos.it >> http://www.democritos.it/mailman/listinfo/xcrysden > > > > ******************************************************* > Marino Vetuschi Zuccolini > zucco at dipteris.unige.it > Researcher / Geochemist > Laboratory of Geochemistry > > DIpartimento di Scienze della Terra, dell'Ambiente e della Vita (DISTAV) - Universit? di Genova > Tel. ++39 010 3538136 Fax. ++39 010 352169 > Corso Europa 26, 16132 - Genova - Italy > > > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden From kh401 at cam.ac.uk Mon Jul 9 17:14:15 2012 From: kh401 at cam.ac.uk (Kiyotaka Hammura) Date: Mon, 9 Jul 2012 16:14:15 +0100 Subject: [xcrysden] How to uninstall xcrysden from MacOSX? Message-ID: Dear xcrysden experts, I still cannot run xcrysden 1.5.24-3 on MacBookPro running on OS X 10.6.8. And it looks to me that there no easy tips to resolve this. So I simply want to reinstall it. Could you tell me how to uninstall it so that I can reinstall it afterwards, please? Regards, Kiyo From gkucukdalyan at gmail.com Mon Jul 9 21:15:06 2012 From: gkucukdalyan at gmail.com (Gulcin Tetiker) Date: Mon, 9 Jul 2012 15:15:06 -0400 Subject: [xcrysden] Charge-density of lithium-graphene system Message-ID: Hi All, I am uploading a file to xcrysden and trying to plot 3D charge density map of it. At least i wanna be able to show negative/positive regions on it. How can i do it? Gulcin From tone.kokalj at ijs.si Tue Jul 10 10:17:15 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 10 Jul 2012 10:17:15 +0200 Subject: [xcrysden] name and path ! In-Reply-To: References: Message-ID: <1341908235.5924.5.camel@catalyst.ijs.si> On Sun, 2012-07-01 at 04:39 +0200, m wrote: > At top-left side of the XCrysDen screen one can see something like " > XCrysden : pwi2xsf.xsf_out" and it seems that there is no information > about the real name of the file that was opened or its PATH on the > screen. Although the user knows the name and path of the file which > was opened may be It should be nicer and more useful if XCrysDen > displayed the name or path of the files somewhere on its screen. Not a bad suggestion. I added it on the to-do list. 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 tone.kokalj at ijs.si Tue Jul 10 10:20:50 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 10 Jul 2012 10:20:50 +0200 Subject: [xcrysden] problem in case.klist_band file In-Reply-To: References: Message-ID: <1341908450.5924.9.camel@catalyst.ijs.si> On Tue, 2012-07-03 at 18:06 +0900, ???? ???? ????? wrote: > Dear Xcrysden Users & Developers, > i'm using Xcrysden in conjunction with Wien2k. i have the latest > versions of both. > when i try to visualize fermi surface of a non magnetic material, it > gives error as "Child killed: Segmentation Violation" > this error does not occur to other magnetic cases. This info is unfortunately insufficient to help. > Also > when i try to construct case.klist_band file, the multiplier is too > large and the resulting file contains **** in place of k point > coordinates. few lines are copied in the following as example: > > > K.1 0 0 0***** 2.0-8.00 8.00 k-list generated by > XCrySDen > 3483 0 0***** 2.0 > 6966 0 0***** 2.0 There has been a problem when selecting only two k-points in earliest versions of xcxrysden, but it has been presumably fixed. Seems you discovered a new glitch. Does a similar problem occur also when you select more than 2 k-points. Could you send the corresponding struct 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 tone.kokalj at ijs.si Tue Jul 10 10:23:37 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 10 Jul 2012 10:23:37 +0200 Subject: [xcrysden] Charge density calculation In-Reply-To: References: Message-ID: <1341908617.5924.11.camel@catalyst.ijs.si> On Thu, 2012-07-05 at 14:07 -0400, Gulcin Tetiker wrote: > Hi All, > > I am trying to calculate the individual charge density of lithium- graphene system. And i would like to know how much charge graphene and lithium have individually. For example; % 80 graphene ,% 20 lithium. > > Is there a way to do so? You may try to calculate Bader charges. E.g., see http://theory.cm.utexas.edu/bader/ 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 tone.kokalj at ijs.si Tue Jul 10 11:12:38 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 10 Jul 2012 11:12:38 +0200 Subject: [xcrysden] How to uninstall xcrysden from MacOSX? In-Reply-To: References: Message-ID: <1341911558.5924.19.camel@catalyst.ijs.si> On Mon, 2012-07-09 at 16:14 +0100, Kiyotaka Hammura wrote: > Dear xcrysden experts, > > I still cannot run xcrysden 1.5.24-3 on MacBookPro running on OS X > 10.6.8. And it looks to me that there no easy tips to resolve this. > So I simply want to reinstall it. Could you tell me how to uninstall > it so that I can reinstall it afterwards, please? It depends on the mode of installation: 1.) If you have installed it from fink, then there should be something like "fink remove ...". 2.) If you have compiled it from sources, simply delete its root directory. 3.) If you compiled it from sources and then issued "make install" (only versions > 1.5.5) then xcrysden files are in the following directories: $prefix/share/xcrysden-1.5.* $prefix/lib/xcrysden-1.5.* and also a few files in $prefix/bin/ and $prefix/share/man/man1/ 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 tone.kokalj at ijs.si Tue Jul 10 11:14:38 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 10 Jul 2012 11:14:38 +0200 Subject: [xcrysden] Charge-density of lithium-graphene system In-Reply-To: References: Message-ID: <1341911678.5924.21.camel@catalyst.ijs.si> On Mon, 2012-07-09 at 15:15 -0400, Gulcin Tetiker wrote: > Hi All, > > I am uploading a file to xcrysden and trying to plot 3D charge density map of it. At least i wanna be able to show negative/positive regions on it. How can i do it? If you have a charge density calculated and stored in the XSF file, then you can do it as described here: http://www.xcrysden.org/doc/density.html 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 jianglai at sas.upenn.edu Tue Jul 10 21:57:51 2012 From: jianglai at sas.upenn.edu (Lai Jiang) Date: Tue, 10 Jul 2012 15:57:51 -0400 Subject: [xcrysden] X11 error in OS X Mountain Lion Message-ID: Hello all, I compiled xcrysden 1.5.53 in Lion with Apple X11 and got no problem (no flickering), however when I upgrade to Mountain Lion and had to switch to XQuartz (X11.app is depreciated) and the same executable gave me some error regarding X_GetWindowAttributes. I successfully recompiled it against XQuartz, but the same error is still here when I run it: ##################################################################### XCRYSDEN_TOPDIR=/usr/local/share/xcrysden-1.5.53 XCRYSDEN_SCRATCH=/tmp Running on platform : unix Operating system : Darwin Package ImageMagick's convert: /usr/local/bin/convert Package Xwd: /opt/X11/bin/xwd Executing: /usr/local/lib/xcrysden-1.5.53/ftnunit X Error of failed request: BadWindow (invalid Window parameter) Major opcode of failed request: 3 (X_GetWindowAttributes) Resource id in failed request: 0xffffffff Serial number of failed request: 561 Current serial number in output stream: 562 ##################################################################### Can someone shed some light on what might cause this problem? Thanks! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120710/bf40566f/attachment.htm From kh401 at cam.ac.uk Thu Jul 12 16:43:28 2012 From: kh401 at cam.ac.uk (Kiyotaka Hammura) Date: Thu, 12 Jul 2012 15:43:28 +0100 Subject: [xcrysden] launch crash in case of running on MacBook Pro Message-ID: Thanks, Anton, for how to uninstall xcrysden. I succeeded in uninstalling it which was installed via fink. Then I re-installed xcrysden 1.5.24-3 on MacBookPro (10.6.8), but the situation remains exactly the same. Each time I try to launch xcrysden on X11, it opens for only a moment and crashes, giving the following error message. Does anyone know how I can sort this out, please? _______________ Process: X11.bin [27831] Path: /Applications/Utilities/X11.app/Contents/MacOS/X11.bin Identifier: org.x.X11 Version: 2.3.6 (2.3.6) Build Info: X11server-850300~2 Code Type: X86-64 (Native) Parent Process: launchd [162] Date/Time: 2012-07-12 15:26:51.600 +0100 OS Version: Mac OS X 10.6.8 (10K549) Report Version: 6 Interval Since Last Report: 260583 sec Crashes Since Last Report: 4 Per-App Interval Since Last Report: 258235 sec Per-App Crashes Since Last Report: 4 Anonymous UUID: 55FC97C6-B008-42BE-A74B-B041B95191AA Exception Type: EXC_BAD_ACCESS (SIGSEGV) Exception Codes: KERN_INVALID_ADDRESS at 0x0000000219e81748 Crashed Thread: 2 Application Specific Information: X.Org X Server 1.4.2-apple56 Build Date: 20100624 Thread 2 Crashed: 0 com.apple.CoreGraphics 0x00007fff804fc838 CGBlt_copyBytes + 584 1 libXplugin.1.dylib 0x0000000100404736 _xp_backing_scroll + 290 2 libXplugin.1.dylib 0x000000010040bb4b xp_copy_window + 542 3 X11.bin 0x000000010001f547 RootlessCopyWindow + 393 4 X11.bin 0x00000001000125b2 DRICopyWindow + 136 5 X11.bin 0x0000000100035c9c miSpriteCopyWindow + 116 6 X11.bin 0x000000010003ca05 miSlideAndSizeWindow + 2696 7 X11.bin 0x000000010001fcc1 RootlessResizeWindow + 468 8 X11.bin 0x0000000100077534 ConfigureWindow + 2756 9 X11.bin 0x000000010005ab91 ProcConfigureWindow + 107 10 X11.bin 0x000000010005b781 Dispatch + 751 11 X11.bin 0x0000000100069cac dix_main + 1309 12 X11.bin 0x000000010001149e server_thread + 50 13 libSystem.B.dylib 0x00007fff86d2cfd6 _pthread_start + 331 14 libSystem.B.dylib 0x00007fff86d2ce89 thread_start + 13 ____________________ Many many thanks in advance, Kiyo On 10 July 2012 10:12, Tone Kokalj wrote: > On Mon, 2012-07-09 at 16:14 +0100, Kiyotaka Hammura wrote: >> Dear xcrysden experts, >> >> I still cannot run xcrysden 1.5.24-3 on MacBookPro running on OS X >> 10.6.8. And it looks to me that there no easy tips to resolve this. >> So I simply want to reinstall it. Could you tell me how to uninstall >> it so that I can reinstall it afterwards, please? > > It depends on the mode of installation: > > 1.) If you have installed it from fink, then there should be something > like "fink remove ...". > > 2.) If you have compiled it from sources, simply delete its root > directory. > > 3.) If you compiled it from sources and then issued "make install" (only > versions > 1.5.5) then xcrysden files are in the following directories: > > $prefix/share/xcrysden-1.5.* > $prefix/lib/xcrysden-1.5.* > > and also a few files in $prefix/bin/ and $prefix/share/man/man1/ > > 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 > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden From masoudnahali at gmail.com Mon Jul 23 13:03:56 2012 From: masoudnahali at gmail.com (m) Date: Mon, 23 Jul 2012 13:03:56 +0200 Subject: [xcrysden] parsing AXSF file Message-ID: Hi Parsing AXSF file error occurs when I open a NEB input file by XCrysDen (version: 1.5.53) but the older version (1.5.25) does it without the error. the error: ERROR: An error occured when parsing AXSF file pwi2xsf.xsf_out.raw !! The error occurs when I open the NEB examples of QE-5.0 and also the attached input file. Best Wishes Ciao, m ---------------------------------------- Masoud Nahali International School for Advanced Studies (SISSA) Babol University of Technology (NIT) masoud.nahali at gmail.com alum.sharif.edu/~m_nahali -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120723/49e131aa/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: A-D-1-A3.in Type: application/octet-stream Size: 7342 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20120723/49e131aa/attachment.obj From tone.kokalj at ijs.si Mon Jul 23 17:32:46 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 23 Jul 2012 17:32:46 +0200 Subject: [xcrysden] parsing AXSF file In-Reply-To: References: Message-ID: <1343057566.4501.16.camel@catalyst.ijs.si> On Mon, 2012-07-23 at 13:03 +0200, m wrote: > Hi > > > Parsing AXSF file error occurs when I open a NEB input file by > XCrysDen (version: 1.5.53) but the older version (1.5.25) does it > without the error. Indeed! XCrysden does not yet parse the QE-5.0 neb files. With a little manual editing you can transform the the new neb syntax into an old QE-4.0 pw.x input syntax and then you will be able to see all the images with xcrysden. Thanks for pointing this out! I will update the xcrysden's parser accordingly. 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 Mikhail.Suetin at nottingham.ac.uk Tue Jul 24 18:33:42 2012 From: Mikhail.Suetin at nottingham.ac.uk (Mikhail Suetin) Date: Tue, 24 Jul 2012 17:33:42 +0100 Subject: [xcrysden] problem with installation Message-ID: <8744B9CB71C5064891969F166EA3A8B30D1D659FC5@EXCHANGE1.ad.nottingham.ac.uk> Dear All, I have tried to install XCrysDen using cygwin, but I did not succeed and got a message: ./xcrysden: line156: exec: wish: not found I have successfully defined XCRYSDEN_TOPDIR and XCRYSDEN_SCRATCH: XCRYSDEN_TOPDIR=/home/eaxev/xc-1.4.1bin-cygwin/XCrySDen-1.4.1bin-shared/ XCRYSDEN_SCRATCH=/home/eaxev/xc-1.4.1bin-cygwin/XCrySDen-1.4.1bin-shared/SCRATCH Could you help me with it, please? thank you, MikhailThis message and any attachment are intended solely for the addressee and may contain confidential information. If you have received this message in error, please send it back to me, and immediately delete it. Please do not use, copy or disclose the information contained in this message or in any attachment. Any views or opinions expressed by the author of this email do not necessarily reflect the views of the University of Nottingham. This message has been checked for viruses but the contents of an attachment may still contain software viruses which could damage your computer system: you are advised to perform your own checks. Email communications with the University of Nottingham may be monitored as permitted by UK legislation. From tone.kokalj at ijs.si Tue Jul 24 18:45:42 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 24 Jul 2012 18:45:42 +0200 Subject: [xcrysden] problem with installation In-Reply-To: <8744B9CB71C5064891969F166EA3A8B30D1D659FC5@EXCHANGE1.ad.nottingham.ac.uk> References: <8744B9CB71C5064891969F166EA3A8B30D1D659FC5@EXCHANGE1.ad.nottingham.ac.uk> Message-ID: <1343148342.4345.3.camel@catalyst.ijs.si> On Tue, 2012-07-24 at 17:33 +0100, Mikhail Suetin wrote: > Dear All, > > I have tried to install XCrysDen using cygwin, but I did not succeed and got a message: > ./xcrysden: line156: exec: wish: not found > > I have successfully defined XCRYSDEN_TOPDIR and XCRYSDEN_SCRATCH: > XCRYSDEN_TOPDIR=/home/eaxev/xc-1.4.1bin-cygwin/XCrySDen-1.4.1bin-shared/ > XCRYSDEN_SCRATCH=/home/eaxev/xc-1.4.1bin-cygwin/XCrySDen-1.4.1bin-shared/SCRATCH The 1.4.1 version is heavily outdated, please use this instead: http://www.xcrysden.org/download/xcrysden-1.5.53-cygwin.tar.gz and therein read the file: README.cygwin, where all the required cygwin packages are listed and install them prior to running 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 lorenzo.paulatto at impmc.upmc.fr Tue Jul 24 23:59:21 2012 From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto) Date: Tue, 24 Jul 2012 23:59:21 +0200 Subject: [xcrysden] problem with installation In-Reply-To: <8744B9CB71C5064891969F166EA3A8B30D1D659FC5@EXCHANGE1.ad.nottingham.ac.uk> References: <8744B9CB71C5064891969F166EA3A8B30D1D659FC5@EXCHANGE1.ad.nottingham.ac.uk> Message-ID: On Tue, Jul 24, 2012 at 6:33 PM, Mikhail Suetin < Mikhail.Suetin at nottingham.ac.uk> wrote: > Dear All, > Could you help me with it, please? > > thank you, > I would love to help you, but I'm not sure I'm one of the addressees, can you send you me a signed certificate, by fax or postal mail, where it states that I am indeed one of the intended addressees of the email and that I can read it for the purpose of solving your technical problems? best regards > MikhailThis message and any attachment are intended solely for the > addressee and may contain confidential information. If you have received > this message in error, please send it back to me, and immediately delete > it. Please do not use, copy or disclose the information contained in this > message or in any attachment. Any views or opinions expressed by the > author of this email do not necessarily reflect the views of the University > of Nottingham. > > This message has been checked for viruses but the contents of an attachment > may still contain software viruses which could damage your computer system: > you are advised to perform your own checks. Email communications with the > University of Nottingham may be monitored as permitted by UK legislation. > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden > -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20120724/a60f2230/attachment.htm From rourke at gmail.com Mon Jul 30 18:27:30 2012 From: rourke at gmail.com (Patrick Rourke) Date: Mon, 30 Jul 2012 17:27:30 +0100 Subject: [xcrysden] Updated version of SKEAF extremal area program Message-ID: Dear XCrysDen users, This is an update to let you know that a new version (v1.3.0 r149) of the SKEAF extremal area code for extracting quantum oscillation information from calculated Fermi surfaces in the XCrysDen BXSF format has been released. The new version contains several important improvements and bug fixes (see the README-forSKEAF file for details), so users are highly recommended to upgrade to this version. As before, the SKEAF source code and program instructions can be downloaded from the WIEN2k "Unsupported software goodies" page ( http://www.wien2k.at/reg_user/unsupported/ ). The algorithm underlying the code is described in P.M.C. Rourke and S.R. Julian, Computer Physics Communications 183, 324 (2012) (also available on the arXiv at http://arxiv.org/abs/0803.1895 ). Best regards, Patrick Rourke