From bobby.prevost at umontreal.ca Tue Sep 8 22:53:37 2009 From: bobby.prevost at umontreal.ca (=?ISO-8859-1?Q?Bobby_Pr=E9vost?=) Date: Tue, 8 Sep 2009 16:53:37 -0400 Subject: [xcrysden] Fermi surface visualization angles Message-ID: Hello to all Users I'm using XCrysden to visualize Fermi surfaces. I was wondering if it is possibile to numerically set the view angles of the surfaces. What I'm trying to do, is to look at the different bands of my Fermi surface (one image for each band, not merged) from the exact same view. I'm currently using the last available version 1.5.21 All the Best, Bobby -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20090908/25bff578/attachment.htm From tone.kokalj at ijs.si Wed Sep 9 10:06:20 2009 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Wed, 09 Sep 2009 10:06:20 +0200 Subject: [xcrysden] Fermi surface visualization angles In-Reply-To: References: Message-ID: <1252483580.8283.85.camel@walk.ijs.si> On Tue, 2009-09-08 at 16:53 -0400, Bobby Pr?vost wrote: > Hello to all Users > > I'm using XCrysden to visualize Fermi surfaces. I was wondering if it > is possibile to numerically set the view angles of the surfaces. What > I'm trying to do, is to look at the different bands of my Fermi > surface (one image for each band, not merged) from the exact same > view. No, it is not possible. But this is a good suggestion. 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 bobby.prevost at umontreal.ca Wed Sep 9 20:22:55 2009 From: bobby.prevost at umontreal.ca (=?ISO-8859-1?Q?Bobby_Pr=E9vost?=) Date: Wed, 9 Sep 2009 14:22:55 -0400 Subject: [xcrysden] Fermi surface visualization angles In-Reply-To: <1252483580.8283.85.camel@walk.ijs.si> References: <1252483580.8283.85.camel@walk.ijs.si> Message-ID: Oh, it is too bad. Is there any chance to see this kind of feature in a future version ? Thanks ! Bobby On Wed, Sep 9, 2009 at 4:06 AM, Tone Kokalj wrote: > On Tue, 2009-09-08 at 16:53 -0400, Bobby Pr?vost wrote: > > Hello to all Users > > > > I'm using XCrysden to visualize Fermi surfaces. I was wondering if it > > is possibile to numerically set the view angles of the surfaces. What > > I'm trying to do, is to look at the different bands of my Fermi > > surface (one image for each band, not merged) from the exact same > > view. > > No, it is not possible. But this is a good suggestion. > > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20090909/5f03b714/attachment.htm From i_camps at yahoo.com.br Tue Sep 15 18:10:20 2009 From: i_camps at yahoo.com.br (I. Camps) Date: Tue, 15 Sep 2009 13:10:20 -0300 Subject: [xcrysden] << Reading XYZ file >> Message-ID: <612c95fa0909150910s7e0cbd14u5407c7ca90d20280@mail.gmail.com> Hello all! I would like to know which is the file format for reading XYZ coordinates from a file. I used the same format that works with PWgui without success. Here is the PWgui format: ATOMIC_POSITIONS angstroms Si -0.69570 3.71840 3.71840 Si -1.51140 0.69570 1.51140 Si -3.71840 1.51140 2.90270 Si -2.90270 2.90270 0.69570 Fe -2.81310 3.80800 2.81310 Fe -3.80800 0.60610 0.60610 Fe -1.60100 1.60100 3.80800 Fe -0.60610 2.81310 1.60100 []'s, Camps ___ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20090915/7c1aa79a/attachment.htm From Giovanni.Cantele at na.infn.it Tue Sep 15 18:13:07 2009 From: Giovanni.Cantele at na.infn.it (Giovanni Cantele) Date: Tue, 15 Sep 2009 18:13:07 +0200 Subject: [xcrysden] << Reading XYZ file >> In-Reply-To: <612c95fa0909150910s7e0cbd14u5407c7ca90d20280@mail.gmail.com> References: <612c95fa0909150910s7e0cbd14u5407c7ca90d20280@mail.gmail.com> Message-ID: <4AAFBD13.7090004@na.infn.it> I. Camps wrote: > Hello all! > > I would like to know which is the file format for reading XYZ > coordinates from a file. > > I used the same format that works with PWgui without success. > > Here is the PWgui format: > > ATOMIC_POSITIONS angstroms > Si -0.69570 3.71840 3.71840 > Si -1.51140 0.69570 1.51140 > Si -3.71840 1.51140 2.90270 > Si -2.90270 2.90270 0.69570 > Fe -2.81310 3.80800 2.81310 > Fe -3.80800 0.60610 0.60610 > Fe -1.60100 1.60100 3.80800 > Fe -0.60610 2.81310 1.60100 > no success because this format is not XYZ. An XYZ files has the following format N symbol1 x1 y1 z1 ... simbolN xN yN zN where N=number of atoms. Please consider that, if I'm not wrong, the blank line betwee N and the atomic symbol/position lines is mandatory. So, what works in your case is: 8 Si -0.69570 3.71840 3.71840 Si -1.51140 0.69570 1.51140 Si -3.71840 1.51140 2.90270 Si -2.90270 2.90270 0.69570 Fe -2.81310 3.80800 2.81310 Fe -3.80800 0.60610 0.60610 Fe -1.60100 1.60100 3.80800 If you put this in a file, let's say myfile.xyz, the command "xcrysden --xyz myfile.xyz" should propertly work. Hope this helps, Giovanni -- Dr. Giovanni Cantele Coherentia CNR-INFM and Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario di Monte S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Fax: +39 081 676346 E-mail: giovanni.cantele at cnr.it giovanni.cantele at na.infn.it Web: http://people.na.infn.it/~cantele Research Group: http://www.nanomat.unina.it Skype contact: giocan74 From i_camps at yahoo.com.br Tue Sep 15 18:33:28 2009 From: i_camps at yahoo.com.br (I. Camps) Date: Tue, 15 Sep 2009 13:33:28 -0300 Subject: [xcrysden] << Reading XYZ file >> In-Reply-To: <4AAFBD13.7090004@na.infn.it> References: <612c95fa0909150910s7e0cbd14u5407c7ca90d20280@mail.gmail.com> <4AAFBD13.7090004@na.infn.it> Message-ID: <612c95fa0909150933v7b7a08bcr53d68ba8d7499693@mail.gmail.com> Thanks you! It works like a charm. []'s, Camps ___ Jonathan Swift - "May you live every day of your life." On Tue, Sep 15, 2009 at 1:13 PM, Giovanni Cantele < Giovanni.Cantele at na.infn.it> wrote: > I. Camps wrote: > > Hello all! > > > > I would like to know which is the file format for reading XYZ > > coordinates from a file. > > > > I used the same format that works with PWgui without success. > > > > Here is the PWgui format: > > > > ATOMIC_POSITIONS angstroms > > Si -0.69570 3.71840 3.71840 > > Si -1.51140 0.69570 1.51140 > > Si -3.71840 1.51140 2.90270 > > Si -2.90270 2.90270 0.69570 > > Fe -2.81310 3.80800 2.81310 > > Fe -3.80800 0.60610 0.60610 > > Fe -1.60100 1.60100 3.80800 > > Fe -0.60610 2.81310 1.60100 > > > no success because this format is not XYZ. An XYZ files has the > following format > > > N > > symbol1 x1 y1 z1 > ... > simbolN xN yN zN > > > where N=number of atoms. Please consider that, if I'm not wrong, the > blank line betwee N and the atomic symbol/position lines is mandatory. > > So, what works in your case is: > > 8 > > Si -0.69570 3.71840 3.71840 > Si -1.51140 0.69570 1.51140 > Si -3.71840 1.51140 2.90270 > Si -2.90270 2.90270 0.69570 > Fe -2.81310 3.80800 2.81310 > Fe -3.80800 0.60610 0.60610 > Fe -1.60100 1.60100 3.80800 > > > > If you put this in a file, let's say myfile.xyz, the command "xcrysden > --xyz myfile.xyz" should propertly work. > > Hope this helps, > > Giovanni > > -- > > > > Dr. Giovanni Cantele > Coherentia CNR-INFM and Dipartimento di Scienze Fisiche > Universita' di Napoli "Federico II" > Complesso Universitario di Monte S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > Phone: +39 081 676910 > Fax: +39 081 676346 > E-mail: giovanni.cantele at cnr.it > giovanni.cantele at na.infn.it > Web: http://people.na.infn.it/~cantele > Research Group: http://www.nanomat.unina.it > Skype contact: giocan74 > > _______________________________________________ > 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/20090915/e9f3a77a/attachment.htm From vinits31 at rediffmail.com Sun Sep 27 16:21:54 2009 From: vinits31 at rediffmail.com (vinit sharma) Date: 27 Sep 2009 14:21:54 -0000 Subject: [xcrysden] =?utf-8?q?Error_in_installation?= Message-ID: <20090927142154.32850.qmail@f5mail-237-214.rediffmail.com> Dear Sir, I am trying to use XCrySDen on ubuntu.(1.4.1 version) but at last after typing xcrysden it shows "/home/vinit/XCrySDen/XCrySDen-1.4.1s-all/xcrysden: 200: /home/vinit/XCrySDen/XCrySDen-1.4.1s-all/bin/xcrys: not found" Kindly suggest Vinit Sharma -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20090927/8b9d530c/attachment.htm From colonel.sreekar at gmail.com Mon Sep 28 10:27:11 2009 From: colonel.sreekar at gmail.com (sreekar guddeti) Date: Mon, 28 Sep 2009 13:57:11 +0530 Subject: [xcrysden] Error in installation (vinit sharma) Message-ID: Dear Vineet, >I am trying to use XCrySDen on ubuntu.(1.4.1 version) >but at last after typing xcrysden it shows >"/home/vinit/XCrySDen/ > > XCrySDen-1.4.1s-all/xcrysden: 200: > /home/vinit/XCrySDen/XCrySDen-1.4.1s-all/bin/xcrys: not found" this means that the path(in which executables are searched) is not set to include the xcrysden execuatable's location in shell edit the .bashrc file as su $gedit .bashrc ##at the end of file add XCRYSDEN_TOPDIR=/path/to/Xcrysden/directory/ XCRYSDEN_SCRATCH=/path/to/tempdirectory export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util" ##save the file and run xcrysden at shell $xcrysden best wishes, -- Sreekar Guddeti BTech+MTech Physics IIT Bombay India PS: please mention your affiliation -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20090928/d64b2018/attachment.htm From tone.kokalj at ijs.si Mon Sep 28 11:50:56 2009 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 28 Sep 2009 11:50:56 +0200 Subject: [xcrysden] Error in installation In-Reply-To: <20090927142154.32850.qmail@f5mail-237-214.rediffmail.com> References: <20090927142154.32850.qmail@f5mail-237-214.rediffmail.com> Message-ID: <1254131456.15754.7.camel@walk.ijs.si> On Sun, 2009-09-27 at 14:21 +0000, vinit sharma wrote: > Dear Sir, > I am trying to use XCrySDen on ubuntu.(1.4.1 version) > but at last after typing xcrysden it shows > "/home/vinit/XCrySDen/XCrySDen-1.4.1s-all/xcrysden: > 200: /home/vinit/XCrySDen/XCrySDen-1.4.1s-all/bin/xcrys: not found" Don't bother with 1.4.1 version, install the 1.5.21 instead. For the latter, you only need to unpack that the *tar.gz archive, and it should run "out of the box". 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 paulatto at sissa.it Mon Sep 28 16:49:23 2009 From: paulatto at sissa.it (Lorenzo Paulatto) Date: Mon, 28 Sep 2009 16:49:23 +0200 Subject: [xcrysden] Antialiasing settings when printing Message-ID: Dear Tone and fellow XCrysDen users, I've a minor problem with xcrysden when trying to print to a bitmap file a certain crystal structure. I don't like the default settings for anti-aliasing very much, I find that the multi-sample offset is too large and causes the picture to be a bit blurred; instead I prefer to use more samples but with a small offset which I like very much. Unluckily, when printing the anti-alias parameters seem to be ignored completely, do you know if it is possible (e.g. by editing XCD code) to set change this setting? best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/ From tone.kokalj at ijs.si Mon Sep 28 17:09:44 2009 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 28 Sep 2009 17:09:44 +0200 Subject: [xcrysden] Antialiasing settings when printing In-Reply-To: References: Message-ID: <1254150584.15754.18.camel@walk.ijs.si> On Mon, 2009-09-28 at 16:49 +0200, Lorenzo Paulatto wrote: > Dear Tone and fellow XCrysDen users, > I've a minor problem with xcrysden when trying to print to a bitmap file a > certain crystal structure. I don't like the default settings for > anti-aliasing very much, I find that the multi-sample offset is too large > and causes the picture to be a bit blurred; instead I prefer to use more > samples but with a small offset which I like very much. I've seen in the past that on some graphics cards the anti-aliasing is really awful. > Unluckily, when printing the anti-alias parameters seem to be ignored > completely, do you know if it is possible (e.g. by editing XCD code) to > set change this setting? OK, then this is also graphics card dependent, because on my computer (graphics card), the anti-aliasing setting are not ignored when printing. I will take a look at the code if there is something that can be done here. 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