From aladin331 at yahoo.com Mon Nov 12 15:01:05 2012 From: aladin331 at yahoo.com (aladin331 at yahoo.com) Date: Mon, 12 Nov 2012 15:01:05 +0100 (CET) Subject: [xcrysden] aladin331@yahoo.com wants to follow you. Accept? Message-ID: <20121112140105.E531414EA9A@democritos.sissa.it> Hi, Alaa Hamid wants to follow you. ****** Is Alaa Hamid you friend? ****** If Yes please follow the link below: http://invites.info-emailer.com/signup_e.html?fullname=&email=xcrysden at democritos.it&invitername=Alaa Hamid&inviterid=12784503&emailid=1d5fe6c5-5b26-427d-bd4a-7604e35ce804&uie=1 If No please follow the link below: http://invites.info-emailer.com/signup_e_no.html?fullname=&email=xcrysden at democritos.it&invitername=Alaa Hamid&inviterid=12784503&emailid=1d5fe6c5-5b26-427d-bd4a-7604e35ce804&uie=1 Follow the link below to unsubscribe from all emails from Flipora, 440 N.Wolfe Rd MS #153, Sunnyvale, CA. 94085 http://invites.info-emailer.com/unsubscribe.jsp?email=xcrysden at democritos.it&iid=1d5fe6c5-5b26-427d-bd4a-7604e35ce804 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20121112/f888455b/attachment.htm From aladin331 at yahoo.com Thu Nov 15 00:03:15 2012 From: aladin331 at yahoo.com (aladin331 at yahoo.com) Date: Wed, 14 Nov 2012 23:03:15 +0000 Subject: [xcrysden] Reminder: aladin331@yahoo.com wants to follow you. Accept? Message-ID: <0.0.1C.589.1CDC2BC3AABF3AA.182D@mail6.infoaxe.net> Hi, Alaa Hamid wants to follow you. ****** Is Alaa Hamid you friend? ****** If Yes please follow the link below: http://invites.infoaxe.net/signup_e.html?fullname=&email=xcrysden at democritos.it&invitername=Alaa Hamid&inviterid=12784503&emailid=26ba6bf7-f997-418b-a477-ee94eda38d79&uie=0 If No please follow the link below: http://invites.infoaxe.net/signup_e_no.html?fullname=&email=xcrysden at democritos.it&invitername=Alaa Hamid&inviterid=12784503&emailid=26ba6bf7-f997-418b-a477-ee94eda38d79&uie=0 Follow the link below to unsubscribe from all emails from Flipora, 440 N.Wolfe Rd MS #153, Sunnyvale, CA. 94085 http://invites.infoaxe.net/unsubscribe.jsp?email=xcrysden at democritos.it&iid=26ba6bf7-f997-418b-a477-ee94eda38d79 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20121114/56cb8aea/attachment.htm From tone.kokalj at ijs.si Thu Nov 15 10:59:58 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 15 Nov 2012 10:59:58 +0100 Subject: [xcrysden] Reminder: aladin331@yahoo.com wants to follow you. Accept? In-Reply-To: <0.0.1C.589.1CDC2BC3AABF3AA.182D@mail6.infoaxe.net> References: <0.0.1C.589.1CDC2BC3AABF3AA.182D@mail6.infoaxe.net> Message-ID: <1352973598.15781.8.camel@catalyst.ijs.si> Grrrrrr #@!#.."#@) what a crap. The user aladin331 at yahoo.com has been unsubscribed from the xcrysden mailing list! -- 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 somayehfotohi at yahoo.com Sat Nov 17 20:57:08 2012 From: somayehfotohi at yahoo.com (somayeh fotohi) Date: Sat, 17 Nov 2012 11:57:08 -0800 (PST) Subject: [xcrysden] molecular orbital In-Reply-To: References: <1353078739.67117.YahooMailNeo@web126104.mail.ne1.yahoo.com> <1353078848.74454.YahooMailNeo@web126103.mail.ne1.yahoo.com> <1353084568.70828.YahooMailNeo@web126104.mail.ne1.yahoo.com> <1353087391.58343.YahooMailNeo@web126102.mail.ne1.yahoo.com> <1353098989.93749.YahooMailNeo@web126106.mail.ne1.yahoo.com> <1353134337.78351.YahooMailNeo@web126105.mail.ne1.yahoo.com> Message-ID: <1353182228.44937.YahooMailNeo@web126101.mail.ne1.yahoo.com> Dear all > >?I have one question about molecular orbitals. > >I run the code scf.in and nscf.in with quantum espresso then disentangle.x ,wanneir.x and plot.x using WANT package. > >I want to show many molecular orbital by xcrysden but i see one molecular orbital? per atom each time . >how plot many molecular orbital at simultaneously by? xcrysden? > >Thanks in advance for your reply and help. > >best regards. >somayeh fotoohi >phd student > > > > > > > > > > > > > -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20121117/248f4668/attachment.htm From dstrubbe at civet.berkeley.edu Tue Nov 20 16:56:24 2012 From: dstrubbe at civet.berkeley.edu (David Strubbe) Date: Tue, 20 Nov 2012 10:56:24 -0500 Subject: [xcrysden] xcrysden script for MacOS In-Reply-To: <1350580258.4765.21.camel@catalyst.ijs.si> References: <1350560623.4765.10.camel@catalyst.ijs.si> <1350580258.4765.21.camel@catalyst.ijs.si> Message-ID: Hi Tone, Yes, you were right, the problem was due to the presence of tcl and tk libraries built in the external directory, even though I wasn't trying to use them. David -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20121120/c4c740ef/attachment.htm From tone.kokalj at ijs.si Fri Nov 23 17:20:31 2012 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Fri, 23 Nov 2012 17:20:31 +0100 Subject: [xcrysden] molecular orbital In-Reply-To: <1353182228.44937.YahooMailNeo@web126101.mail.ne1.yahoo.com> References: <1353078739.67117.YahooMailNeo@web126104.mail.ne1.yahoo.com> <1353078848.74454.YahooMailNeo@web126103.mail.ne1.yahoo.com> <1353084568.70828.YahooMailNeo@web126104.mail.ne1.yahoo.com> <1353087391.58343.YahooMailNeo@web126102.mail.ne1.yahoo.com> <1353098989.93749.YahooMailNeo@web126106.mail.ne1.yahoo.com> <1353134337.78351.YahooMailNeo@web126105.mail.ne1.yahoo.com> <1353182228.44937.YahooMailNeo@web126101.mail.ne1.yahoo.com> Message-ID: <1353687631.4445.40.camel@catalyst.ijs.si> On Sat, 2012-11-17 at 11:57 -0800, somayeh fotohi wrote: > > > Dear all > > I have one question about molecular orbitals. > > I run the code scf.in and nscf.in with quantum espresso then > disentangle.x ,wanneir.x and plot.x using WANT package. > > I want to show many molecular orbital by xcrysden but i see > one molecular orbital per atom each time . > how plot many molecular orbital at simultaneously by > xcrysden? You can plot one MO at a time; by superimposing many MOs one on top of the other little could be understood (too many data). However, there is an automatic way to plot all the orbitals one after the other with the same display options via the xcrysden's scripting capability. See the following example in the xcrysden subdirectory: examples/Scripting/plot_all_MO.sh Therein you will find descriptions how to do it. 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