From abdullahikubau at yahoo.com Thu Apr 2 09:02:25 2015 From: abdullahikubau at yahoo.com (Abdullahi Lawal) Date: Thu, 2 Apr 2015 07:02:25 +0000 (UTC) Subject: [xcrysden] (no subject) Message-ID: <1027866929.4179614.1427958145723.JavaMail.yahoo@mail.yahoo.com> ????Please i am new user or siesta how can i use the data i obtained from my output to get energy band diagram.Thanks for your assistance.Abdullahi Lawal -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20150402/0c757b55/attachment.htm From saurabhsamant9 at gmail.com Fri Apr 17 11:47:17 2015 From: saurabhsamant9 at gmail.com (saurabh samant) Date: Fri, 17 Apr 2015 15:17:17 +0530 Subject: [xcrysden] testing Message-ID: Dear Xcrysden users, As I have subscribed recently to xcrysden mailing list, this mail is for testing purpose only. Thanks Saurabh Samant -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20150417/b4c5ecab/attachment.htm From nelson.ryky at gmail.com Wed Apr 29 17:43:53 2015 From: nelson.ryky at gmail.com (Ryky Nelson) Date: Wed, 29 Apr 2015 10:43:53 -0500 Subject: [xcrysden] problem with k-path selection Message-ID: Hello xcrysden users, I'm having problem with k-path selection. Using xcrysden 1.5.60 for Mac-OS. I was trying to generate a wien2k case.klist for an fcc cubic crystal. Two high-symmetry points, Gamma & L were chosen and I got the following: GAMMA 0 0 0 1000 2.0-8.00 8.00 k-list generated by XCrySDen -50 11 -11 1000 2.0 -100 22 -22 1000 2.0 -150 33 -33 1000 2.0 -200 44 -44 1000 2.0 -250 55 -55 1000 2.0 -300 66 -66 1000 2.0 -350 77 -77 1000 2.0 -400 88 -88 1000 2.0 -450 99 -99 1000 2.0 L -500 110 -110 1000 2.0 END As you can see the L was set with wrong values (L is supposed to be 0.5,0.5,0.5, but the software gave 0.5,0.11,0.11). I was wondering if there's a bug in xcrysden for Mac since I also tried this with xcrysden in a linux machine and got the correct result. Could anyone help me figure out what the problem here? Thank you. Best, Ryky -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20150429/c665f6c6/attachment.htm From saurabhsamant9 at gmail.com Thu Apr 30 09:59:13 2015 From: saurabhsamant9 at gmail.com (saurabh samant) Date: Thu, 30 Apr 2015 13:29:13 +0530 Subject: [xcrysden] errror while opening xcrysden Message-ID: Dear xcrysden users, I have installed xcrysden 1.5.60 bin-semi-shared version in Fedora 16. But while opening it, I got the following error info in a window: /home/saurabh/xcrysden/xcrysden-1.5.60-bin-semishared/bin/ftnunit: /lib64/libc.so.6: version 'GLIBC_2.17' not found (required by /home/saurabh/xcrysden/xcrysden-1.5.60-bin-semishared/bin/ftnunit. I have already installed glibc but the problem stills remains. [saurabh at saurabh ~]$ repoquery --nvr --whatprovides libc.so.6 glibc-2.14.90-24.fc16.9 glibc-2.14.90-14 ....... [root at saurabh saurabh]# yum install glibc Loaded plugins: langpacks, presto, refresh-packagekit Setting up Install Process Package glibc-2.14.90-24.fc16.9.x86_64 already installed and latest version Nothing to do [root at saurabh saurabh]# Sir, plz give provide help and suggestions to fix this problem. Thanking you, Saurabh Samant -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20150430/af08f50c/attachment.htm From martin at ruby.chemie.uni-freiburg.de Thu Apr 30 10:57:45 2015 From: martin at ruby.chemie.uni-freiburg.de (Martin Kroeker) Date: Thu, 30 Apr 2015 10:57:45 +0200 (CEST) Subject: [xcrysden] errror while opening xcrysden In-Reply-To: Message-ID: <20150430085745.93B06801B3@ruby.chemie.uni-freiburg.de> > /home/saurabh/xcrysden/xcrysden-1.5.60-bin-semishared/bin/ftnunit: > /lib64/libc.so.6: version 'GLIBC_2.17' not found (required by > /home/saurabh/xcrysden/xcrysden-1.5.60-bin-semishared/bin/ftnunit. This means that your version of Fedora is too old to use the provided xcrysden binaries - the glibc you have is three release versions behind what this xcrysden expects (and glibc is a very fundamental library, used by almost everything on your system, so updating it may be not trivial) Either get the xcrysden sources and compile it yourself (you may have to install some "devel" packages to do this, but otherwise it is quite straightforward). Or try one of the older releases (1.5.53 could be old enough for the semishared version to run on Fedora 16) - and risk to encounter any or all of the problems already fixed in 1.5.60 ... Hope this helps Martin -- Dr. Martin Kroeker martin at ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg From saurabhsamant9 at gmail.com Thu Apr 30 13:53:56 2015 From: saurabhsamant9 at gmail.com (saurabh samant) Date: Thu, 30 Apr 2015 17:23:56 +0530 Subject: [xcrysden] errror while opening xcrysden In-Reply-To: <20150430085745.93B06801B3@ruby.chemie.uni-freiburg.de> References: <20150430085745.93B06801B3@ruby.chemie.uni-freiburg.de> Message-ID: Respected Martin Kroeker Sir, I have installed 1.5.53-bin-semishared with fedora 16 and it is working without error. Thanks for your help and suggestions. Thanking You, Saurabh Samanta On Thu, Apr 30, 2015 at 2:27 PM, Martin Kroeker < martin at ruby.chemie.uni-freiburg.de> wrote: > > /home/saurabh/xcrysden/xcrysden-1.5.60-bin-semishared/bin/ftnunit: > > /lib64/libc.so.6: version 'GLIBC_2.17' not found (required by > > /home/saurabh/xcrysden/xcrysden-1.5.60-bin-semishared/bin/ftnunit. > This means that your version of Fedora is too old to use the provided > xcrysden binaries - the glibc you have is three release versions behind > what this xcrysden expects (and glibc is a very fundamental library, > used by almost everything on your system, so updating it may be not > trivial) > Either get the xcrysden sources and compile it yourself (you may have to > install some "devel" packages to do this, but otherwise it is quite > straightforward). Or try one of the older releases (1.5.53 could be old > enough for the semishared version to run on Fedora 16) - and risk to > encounter any or all of the problems already fixed in 1.5.60 ... > > Hope this helps > Martin > -- > Dr. Martin Kroeker martin at ruby.chemie.uni-freiburg.de > c/o Prof.Dr. Caroline Roehr > Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg > > _______________________________________________ > 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/20150430/b736dd22/attachment.htm