From xcrysden@democritos.it Mon Oct 3 07:41:10 2005 From: xcrysden@democritos.it (chm 90121100) Date: Mon, 3 Oct 2005 14:41:10 +0800 Subject: [xcrysden] startup problem[xcrysden] Message-ID: <20051003062939.M30067@cc.ncu.edu.tw> Dear Tone i have completed my installation of XCrySDen on my FreeBSD 5.4 Release system but i have a problem to startup this software, below is the error message: ---error msg begin--- Running on platform: unix Executing: /home/hangchen/XCrySDen-1.4.1s-all/bin/ftnunit *** the hardware does not support the stereo *** Error in startup script: Togl: couldn't get visual while executing "togl .mesa -width 400 -height 400 -ident .mesa -rgba true -redsize 1 -greensize 1 -blu..." (procedure "PlaceGlobWin" line 113) invoked from within "PlaceGlobWin 0 [expr round(650 * $fac1)] [expr round(650 * $fac1)]" (procedure "ViewMol" line 26) invoked from within "ViewMol ." invoked from within "if { [llength $argv] > 2 } { parseComLinArg [lrange $argv 2 end] } else { ViewMol . }" (file "/home/hangchen/XCrySDen-1.4.1s-all/Tcl/xcInit.tcl" line 532) ---error msg end--- first i recognized it a soundware driver problem, so i type in shell: kldload snd_driver,to activate my sound card,and it worked. but when i command: xcrysden , i still got this error msg, i don't know what is this problem? can you give me some direction to solve? thank a lot~ to this excellent software and your great work. -- HANG -- CHEM -- NCU From xcrysden@democritos.it Tue Oct 4 10:51:14 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Tue, 04 Oct 2005 11:51:14 +0200 Subject: [xcrysden] startup problem[xcrysden] In-Reply-To: <20051003062939.M30067@cc.ncu.edu.tw> References: <20051003062939.M30067@cc.ncu.edu.tw> Message-ID: <1128419474.13045.8.camel@localhost.localdomain> On Mon, 2005-10-03 at 14:41 +0800, chm 90121100 wrote: > Dear Tone > > i have completed my installation of XCrySDen on my FreeBSD 5.4 Release system > but i have a problem to startup this software, > below is the error message: > > ---error msg begin--- > > Running on platform: unix > Executing: /home/hangchen/XCrySDen-1.4.1s-all/bin/ftnunit > > *** the hardware does not support the stereo *** > > Error in startup script: Togl: couldn't get visual > while executing > "togl .mesa -width 400 -height 400 -ident .mesa > -rgba true -redsize 1 -greensize 1 -blu..." > ---error msg end--- > first i recognized it a soundware driver problem, It cannot be a sound related problem: xcrysden does not use sound. Rather, it is a graphics-card related problem. The problem is exactly as stated above: Togl: couldn't get visual while executing ... You can try which option makes the "togl" to fail. To do this, you should execute a simple script like: # BEGIN SCRIPT togl .t \ -rgba true \ -redsize 1 \ -greensize 1 \ -bluesize 1 \ -double true \ -depth true \ -depthsize 1 \ -accum true \ -accumredsize 1 \ -accumgreensize 1 \ -accumbluesize 1 \ -accumalphasize 1 \ -alpha false \ -alphasize 1 \ -stencil false \ -stencilsize 1 \ -auxbuffers 0 \ -overlay false \ -stereo false \ -time 100 pack .t # END SCRIPT Say you put this in file togl.tcl, then do: $XCRYSDEN_TOPDIR/bin/xcrys togl.tcl You can, for example, delete the options from bottom to top. By doing that you will realize which options makes "togl" to fail. Then edit file: $XCRYSDEN_TOPDIR/Tcl/Viewer.tcl. Search for string "togl" and remove the problematic option(s). Let me know your findings ... Regards, Tone From xcrysden@democritos.it Fri Oct 7 23:08:09 2005 From: xcrysden@democritos.it (HANG) Date: Sat, 8 Oct 2005 06:08:09 +0800 Subject: [xcrysden] startup problem[xcrysden] In-Reply-To: <1128419474.13045.8.camel@localhost.localdomain> Message-ID: <000001c5cb8b$9ab6efa0$a1dc738c@hangchen36769d> Dear Tone: Thanks you first, I have realize the meaning of "stereo", And the "not support stereo" mseg is just a warning mseg that doesn't interrupt the startup procedure. I have tried your method to test what problem it has, but I got same mseg returned: Something like: couldn't get visual, I also checked some code of togl.c in $XCRYSDEN_TOPDIR/C dir. But finally I found it's my graphic card driver's problem, I have checked the log file of x-window(xorg), And found some err happened when loading modules, I use the special Nvidia Geforce3 graphic card, and installed its driver downloaded from its official webpage because it has not a appropriate driver built in with FreeBSD up to 5.4 Release for i386 arch., it has Module section configurations by default in /etc/X11/xorg.conf file: 19 Section "Module" 20 Load "extmod" 21 # Load "dri" 22 Load "glx" 23 Load "dbe" 24 Load "record" 25 Load "xtrap" 26 Load "type1" 27 Load "freetype" 28 # Load "GLcore" 29 EndSection Indicated from its installation manual, it is just mentioned that the "dri" mode maybe cause some conflict problem(but x window just works well), and the xorg log file also says it got errs when loading "dri", so I uncommented it, start x again, then everything is ok. -----Original Message----- From: xcrysden-admin@democritos.it [mailto:xcrysden-admin@democritos.it] On Behalf Of Tone Kokalj Sent: Tuesday, October 04, 2005 5:51 PM To: xcrysden@democritos.it Subject: Re: [xcrysden] startup problem[xcrysden] On Mon, 2005-10-03 at 14:41 +0800, chm 90121100 wrote: > Dear Tone > > i have completed my installation of XCrySDen on my FreeBSD 5.4 Release system > but i have a problem to startup this software, > below is the error message: > > ---error msg begin--- > > Running on platform: unix > Executing: /home/hangchen/XCrySDen-1.4.1s-all/bin/ftnunit > > *** the hardware does not support the stereo *** > > Error in startup script: Togl: couldn't get visual > while executing > "togl .mesa -width 400 -height 400 -ident .mesa > -rgba true -redsize 1 -greensize 1 -blu..." > ---error msg end--- > first i recognized it a soundware driver problem, It cannot be a sound related problem: xcrysden does not use sound. Rather, it is a graphics-card related problem. The problem is exactly as stated above: Togl: couldn't get visual while executing ... You can try which option makes the "togl" to fail. To do this, you should execute a simple script like: # BEGIN SCRIPT togl .t \ -rgba true \ -redsize 1 \ -greensize 1 \ -bluesize 1 \ -double true \ -depth true \ -depthsize 1 \ -accum true \ -accumredsize 1 \ -accumgreensize 1 \ -accumbluesize 1 \ -accumalphasize 1 \ -alpha false \ -alphasize 1 \ -stencil false \ -stencilsize 1 \ -auxbuffers 0 \ -overlay false \ -stereo false \ -time 100 pack .t # END SCRIPT Say you put this in file togl.tcl, then do: $XCRYSDEN_TOPDIR/bin/xcrys togl.tcl You can, for example, delete the options from bottom to top. By doing that you will realize which options makes "togl" to fail. Then edit file: $XCRYSDEN_TOPDIR/Tcl/Viewer.tcl. Search for string "togl" and remove the problematic option(s). Let me know your findings ... Regards, Tone _______________________________________________ XCrySDen mailing list XCrySDen@democritos.it http://www.democritos.it/mailman/listinfo/xcrysden From xcrysden@democritos.it Mon Oct 17 08:43:54 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 17 Oct 2005 09:43:54 +0200 Subject: [xcrysden] Two questions from beginner In-Reply-To: <002701c5d2e3$45f41380$dc45c0de@chun> References: <002701c5d2e3$45f41380$dc45c0de@chun> Message-ID: <1129535034.5735.11.camel@localhost.localdomain> On Mon, 2005-10-17 at 14:23 +0800, Chun Li wrote: > Dear all, > > I am a beginner of xcrysden, and I have the following two questions: > > 1) I am trying to use this code to obtain the charge density in planes > of my system. I can get the result of each plane through opening the > XSF file and then the RHO grid. The question is how can I obtain the > incorporated results of certain planes? That is, can I project the > results of several planes on a single plane? I guess what you want is to plot the density on some arbitrary plane, say (111) plane, for example. Right? If you have a given XSF's 3D "datagrid", then you can only display the basal planes (i.e. ab, ac, and bc planes). However, if you need an arbitrary plane, then you should calculate the charge density on this particular plane externaly, and after you saved this information in the XSF's 2D-datagrid, you can plot it using xcrysden. > > 2) I want to try the windows version of xcrysden, but after I > installed cygwin and downloaded the compiled binary package, and > after ./xcConfigure and . ~/.bashrc, when I ran ./xcrysden, the > graphic interface cannot appear and the following lines appeared in > the end: > > ./xcrysden: line 129: /scripts/xcLib.sh: No such file or directory The above line indicate you did not install xcrysden correctly. The "XCRYSDEN_TOPDIR" is either undefined or is an empty string. The above "/scripts/xcLib.sh" should be $XCRYSDEN_TOPDIR/scripts/xcLib.sh, where $XCRYSDEN_TOPDIR point to your xcrysden root directory. Did you really perform ./xcConfigure and . ~/.bashrc? If yes then you might be using some csh (tcsh). In this case you should do: source ~/.csrhc. Please check which file was modified by "./xcConfigure", i.e. after running xcConfigure, do: ls -al $HOME Regards, Tone From xcrysden@democritos.it Thu Oct 20 04:01:31 2005 From: xcrysden@democritos.it (=?big5?B?1t/CQLej?=) Date: Thu, 20 Oct 2005 11:01:31 +0800 Subject: [xcrysden] (no subject) Message-ID: <001001c5d522$aa80a890$d621748c@nian559f82dcc5> This is a multi-part message in MIME format. ------=_NextPart_000_0007_01C5D565.A100E210 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: quoted-printable Dear all, I am a beginner of xcrysden, and I have the following one questions I want to try the windows version of xcrysden, but after I installed cygwin and downloaded the compiled binary package, and after ./xcConfigure and . ~/.bashrc, when I ran xcrysden, the graphic interface cannot appear and the following lines appeared in the end: /home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: exec: wish: not = found thanaks ------=_NextPart_000_0007_01C5D565.A100E210 Content-Type: text/html; charset="big5" Content-Transfer-Encoding: quoted-printable
Dear all,
I am a beginner of xcrysden, and I = have the=20 following one questions
 
 I want to try the windows version of xcrysden, but after=20 I
installed cygwin and downloaded the compiled binary package, = and
 after ./xcConfigure and . ~/.bashrc, when I ran   = xcrysden,=20 the
 graphic interface cannot appear and the following lines = appeared=20 in
the end:
/home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: = exec: wish:=20 not found

thanaks
 
------=_NextPart_000_0007_01C5D565.A100E210-- From xcrysden@democritos.it Thu Oct 20 08:05:22 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Thu, 20 Oct 2005 09:05:22 +0200 Subject: [xcrysden] (no subject) In-Reply-To: <001001c5d522$aa80a890$d621748c@nian559f82dcc5> References: <001001c5d522$aa80a890$d621748c@nian559f82dcc5> Message-ID: <1129791922.4417.3.camel@localhost.localdomain> On Thu, 2005-10-20 at 11:01 +0800, 粘駿楠 wrote: > Dear all, > > I am a beginner of xcrysden, and I have the following one questions > > I want to try the windows version of xcrysden, but after I > installed cygwin and downloaded the compiled binary package, and > after ./xcConfigure and . ~/.bashrc, when I ran xcrysden, the > graphic interface cannot appear and the following lines appeared in > the end: > > /home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: exec: wish: > not found You do not have Tcl/Tk package installed on your Cygwin. It is required by xcrysden. Here is a list of packagaes that are needed by xcrysden (most likely I miss to name a few): bash, bc, gawk, grep, gzip, less, more, opengl, tcltk, coreutils Best regards, Tone > From xcrysden@democritos.it Fri Oct 21 15:47:38 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 21 Oct 2005 16:47:38 +0200 Subject: [xcrysden] convert problem? In-Reply-To: <008101c5d622$df494400$dc45c0de@chun> References: <20051021053509.26993.25775.Mailman@democritos.sissa.it> <008101c5d622$df494400$dc45c0de@chun> Message-ID: <1129906058.14931.16.camel@localhost.localdomain> On Fri, 2005-10-21 at 17:36 +0800, Chun Li wrote: > Dear all, > > With your help, I can use xcrysden in Windows now. But I met a problem that I cannot print the pictures to png, jpg,..etc. files. I wonder which code should I install on cygwin to overcome it? Thanks in advance. For printing in png/jpg/... formats you will need the convert program of image-magick. Install the ImageMagick package. Then edit $HOME/.xcrysden/custom-definitions file and enable its use. Instead you can rerun ./xcConfigure, and anwer all the questions. It will apapt the $HOME/.xcrysden/custom-definitions file accordingly. Regards, Tone > > Happy weekend! > > Chun Li > > ----- Original Message ----- > From: > To: > Sent: Friday, October 21, 2005 1:35 PM > Subject: XCrySDen digest, Vol 1 #65 - 1 msg > > > > Send XCrySDen mailing list submissions to > > xcrysden@democritos.it > > > > To subscribe or unsubscribe via the World Wide Web, visit > > http://www.democritos.it/mailman/listinfo/xcrysden > > or, via email, send a message with subject or body 'help' to > > xcrysden-request@democritos.it > > > > You can reach the person managing the list at > > xcrysden-admin@democritos.it > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of XCrySDen digest..." > > > > > > Today's Topics: > > > > 1. Re: (no subject) (Tone Kokalj) > > > > --__--__-- > > > > Message: 1 > > Subject: Re: [xcrysden] (no subject) > > From: Tone Kokalj > > To: xcrysden@democritos.it > > Organization: J. Stefan Institute > > Date: Thu, 20 Oct 2005 09:05:22 +0200 > > Reply-To: xcrysden@democritos.it > > > > On Thu, 2005-10-20 at 11:01 +0800, 绮椐挎?wrote: > >> Dear all, > >> > >> I am a beginner of xcrysden, and I have the following one questions > >> > >> I want to try the windows version of xcrysden, but after I > >> installed cygwin and downloaded the compiled binary package, and > >> after ./xcConfigure and . ~/.bashrc, when I ran xcrysden, the > >> graphic interface cannot appear and the following lines appeared in > >> the end: > >> > >> /home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: exec: wish: > >> not found > > > > You do not have Tcl/Tk package installed on your Cygwin. It is required > > by xcrysden. Here is a list of packagaes that are needed by xcrysden > > (most likely I miss to name a few): > > > > bash, bc, gawk, grep, gzip, less, more, opengl, tcltk, coreutils > > > > Best regards, Tone > >> > > > > > > > > --__--__-- > > > > _______________________________________________ > > XCrySDen mailing list > > XCrySDen@democritos.it > > http://www.democritos.it/mailman/listinfo/xcrysden > > > > > > End of XCrySDen Digest > > > >�\*H7ēx%W > 檩zj+h+a囤 0u楱r腑⑷ffX)撸\+ From xcrysden@democritos.it Sat Oct 29 08:20:35 2005 From: xcrysden@democritos.it (sun jason) Date: Sat, 29 Oct 2005 07:20:35 +0000 Subject: [xcrysden] how to display the output file of pwscf In-Reply-To: <1129791922.4417.3.camel@localhost.localdomain> Message-ID: Dear all, I've install xcrysden and it can display the input file of pwscf properly. but I can not use it to open a output file of pwscf. neither the output file of scf calculation and relax calculation. the error message said: error: while executing exec.sh /home/sun/XCrysden-1.4.1bin-static/script/pwo2xsf.sh -- optcoor /home/sun/esppresso/examples/example06/results/alas.scf.out > pwo2xsf.xsf what's wrong with it? any suggestions would be much appreciated. Best regards, ============================================== Jian SUN Physics Dept. of Nanjing University National Lab. of Solid State Microstructures 22 Hankou Road, Gulou District Nanjing, Jiangsu Province 210093 China ============================================== From xcrysden@democritos.it Mon Oct 3 07:41:10 2005 From: xcrysden@democritos.it (chm 90121100) Date: Mon, 3 Oct 2005 14:41:10 +0800 Subject: [xcrysden] startup problem[xcrysden] Message-ID: <20051003062939.M30067@cc.ncu.edu.tw> Dear Tone i have completed my installation of XCrySDen on my FreeBSD 5.4 Release system but i have a problem to startup this software, below is the error message: ---error msg begin--- Running on platform: unix Executing: /home/hangchen/XCrySDen-1.4.1s-all/bin/ftnunit *** the hardware does not support the stereo *** Error in startup script: Togl: couldn't get visual while executing "togl .mesa -width 400 -height 400 -ident .mesa -rgba true -redsize 1 -greensize 1 -blu..." (procedure "PlaceGlobWin" line 113) invoked from within "PlaceGlobWin 0 [expr round(650 * $fac1)] [expr round(650 * $fac1)]" (procedure "ViewMol" line 26) invoked from within "ViewMol ." invoked from within "if { [llength $argv] > 2 } { parseComLinArg [lrange $argv 2 end] } else { ViewMol . }" (file "/home/hangchen/XCrySDen-1.4.1s-all/Tcl/xcInit.tcl" line 532) ---error msg end--- first i recognized it a soundware driver problem, so i type in shell: kldload snd_driver,to activate my sound card,and it worked. but when i command: xcrysden , i still got this error msg, i don't know what is this problem? can you give me some direction to solve? thank a lot~ to this excellent software and your great work. -- HANG -- CHEM -- NCU From xcrysden@democritos.it Tue Oct 4 10:51:14 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Tue, 04 Oct 2005 11:51:14 +0200 Subject: [xcrysden] startup problem[xcrysden] In-Reply-To: <20051003062939.M30067@cc.ncu.edu.tw> References: <20051003062939.M30067@cc.ncu.edu.tw> Message-ID: <1128419474.13045.8.camel@localhost.localdomain> On Mon, 2005-10-03 at 14:41 +0800, chm 90121100 wrote: > Dear Tone > > i have completed my installation of XCrySDen on my FreeBSD 5.4 Release system > but i have a problem to startup this software, > below is the error message: > > ---error msg begin--- > > Running on platform: unix > Executing: /home/hangchen/XCrySDen-1.4.1s-all/bin/ftnunit > > *** the hardware does not support the stereo *** > > Error in startup script: Togl: couldn't get visual > while executing > "togl .mesa -width 400 -height 400 -ident .mesa > -rgba true -redsize 1 -greensize 1 -blu..." > ---error msg end--- > first i recognized it a soundware driver problem, It cannot be a sound related problem: xcrysden does not use sound. Rather, it is a graphics-card related problem. The problem is exactly as stated above: Togl: couldn't get visual while executing ... You can try which option makes the "togl" to fail. To do this, you should execute a simple script like: # BEGIN SCRIPT togl .t \ -rgba true \ -redsize 1 \ -greensize 1 \ -bluesize 1 \ -double true \ -depth true \ -depthsize 1 \ -accum true \ -accumredsize 1 \ -accumgreensize 1 \ -accumbluesize 1 \ -accumalphasize 1 \ -alpha false \ -alphasize 1 \ -stencil false \ -stencilsize 1 \ -auxbuffers 0 \ -overlay false \ -stereo false \ -time 100 pack .t # END SCRIPT Say you put this in file togl.tcl, then do: $XCRYSDEN_TOPDIR/bin/xcrys togl.tcl You can, for example, delete the options from bottom to top. By doing that you will realize which options makes "togl" to fail. Then edit file: $XCRYSDEN_TOPDIR/Tcl/Viewer.tcl. Search for string "togl" and remove the problematic option(s). Let me know your findings ... Regards, Tone From xcrysden@democritos.it Fri Oct 7 23:08:09 2005 From: xcrysden@democritos.it (HANG) Date: Sat, 8 Oct 2005 06:08:09 +0800 Subject: [xcrysden] startup problem[xcrysden] In-Reply-To: <1128419474.13045.8.camel@localhost.localdomain> Message-ID: <000001c5cb8b$9ab6efa0$a1dc738c@hangchen36769d> Dear Tone: Thanks you first, I have realize the meaning of "stereo", And the "not support stereo" mseg is just a warning mseg that doesn't interrupt the startup procedure. I have tried your method to test what problem it has, but I got same mseg returned: Something like: couldn't get visual, I also checked some code of togl.c in $XCRYSDEN_TOPDIR/C dir. But finally I found it's my graphic card driver's problem, I have checked the log file of x-window(xorg), And found some err happened when loading modules, I use the special Nvidia Geforce3 graphic card, and installed its driver downloaded from its official webpage because it has not a appropriate driver built in with FreeBSD up to 5.4 Release for i386 arch., it has Module section configurations by default in /etc/X11/xorg.conf file: 19 Section "Module" 20 Load "extmod" 21 # Load "dri" 22 Load "glx" 23 Load "dbe" 24 Load "record" 25 Load "xtrap" 26 Load "type1" 27 Load "freetype" 28 # Load "GLcore" 29 EndSection Indicated from its installation manual, it is just mentioned that the "dri" mode maybe cause some conflict problem(but x window just works well), and the xorg log file also says it got errs when loading "dri", so I uncommented it, start x again, then everything is ok. -----Original Message----- From: xcrysden-admin@democritos.it [mailto:xcrysden-admin@democritos.it] On Behalf Of Tone Kokalj Sent: Tuesday, October 04, 2005 5:51 PM To: xcrysden@democritos.it Subject: Re: [xcrysden] startup problem[xcrysden] On Mon, 2005-10-03 at 14:41 +0800, chm 90121100 wrote: > Dear Tone > > i have completed my installation of XCrySDen on my FreeBSD 5.4 Release system > but i have a problem to startup this software, > below is the error message: > > ---error msg begin--- > > Running on platform: unix > Executing: /home/hangchen/XCrySDen-1.4.1s-all/bin/ftnunit > > *** the hardware does not support the stereo *** > > Error in startup script: Togl: couldn't get visual > while executing > "togl .mesa -width 400 -height 400 -ident .mesa > -rgba true -redsize 1 -greensize 1 -blu..." > ---error msg end--- > first i recognized it a soundware driver problem, It cannot be a sound related problem: xcrysden does not use sound. Rather, it is a graphics-card related problem. The problem is exactly as stated above: Togl: couldn't get visual while executing ... You can try which option makes the "togl" to fail. To do this, you should execute a simple script like: # BEGIN SCRIPT togl .t \ -rgba true \ -redsize 1 \ -greensize 1 \ -bluesize 1 \ -double true \ -depth true \ -depthsize 1 \ -accum true \ -accumredsize 1 \ -accumgreensize 1 \ -accumbluesize 1 \ -accumalphasize 1 \ -alpha false \ -alphasize 1 \ -stencil false \ -stencilsize 1 \ -auxbuffers 0 \ -overlay false \ -stereo false \ -time 100 pack .t # END SCRIPT Say you put this in file togl.tcl, then do: $XCRYSDEN_TOPDIR/bin/xcrys togl.tcl You can, for example, delete the options from bottom to top. By doing that you will realize which options makes "togl" to fail. Then edit file: $XCRYSDEN_TOPDIR/Tcl/Viewer.tcl. Search for string "togl" and remove the problematic option(s). Let me know your findings ... Regards, Tone _______________________________________________ XCrySDen mailing list XCrySDen@democritos.it http://www.democritos.it/mailman/listinfo/xcrysden From xcrysden@democritos.it Mon Oct 17 08:43:54 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 17 Oct 2005 09:43:54 +0200 Subject: [xcrysden] Two questions from beginner In-Reply-To: <002701c5d2e3$45f41380$dc45c0de@chun> References: <002701c5d2e3$45f41380$dc45c0de@chun> Message-ID: <1129535034.5735.11.camel@localhost.localdomain> On Mon, 2005-10-17 at 14:23 +0800, Chun Li wrote: > Dear all, > > I am a beginner of xcrysden, and I have the following two questions: > > 1) I am trying to use this code to obtain the charge density in planes > of my system. I can get the result of each plane through opening the > XSF file and then the RHO grid. The question is how can I obtain the > incorporated results of certain planes? That is, can I project the > results of several planes on a single plane? I guess what you want is to plot the density on some arbitrary plane, say (111) plane, for example. Right? If you have a given XSF's 3D "datagrid", then you can only display the basal planes (i.e. ab, ac, and bc planes). However, if you need an arbitrary plane, then you should calculate the charge density on this particular plane externaly, and after you saved this information in the XSF's 2D-datagrid, you can plot it using xcrysden. > > 2) I want to try the windows version of xcrysden, but after I > installed cygwin and downloaded the compiled binary package, and > after ./xcConfigure and . ~/.bashrc, when I ran ./xcrysden, the > graphic interface cannot appear and the following lines appeared in > the end: > > ./xcrysden: line 129: /scripts/xcLib.sh: No such file or directory The above line indicate you did not install xcrysden correctly. The "XCRYSDEN_TOPDIR" is either undefined or is an empty string. The above "/scripts/xcLib.sh" should be $XCRYSDEN_TOPDIR/scripts/xcLib.sh, where $XCRYSDEN_TOPDIR point to your xcrysden root directory. Did you really perform ./xcConfigure and . ~/.bashrc? If yes then you might be using some csh (tcsh). In this case you should do: source ~/.csrhc. Please check which file was modified by "./xcConfigure", i.e. after running xcConfigure, do: ls -al $HOME Regards, Tone From xcrysden@democritos.it Thu Oct 20 04:01:31 2005 From: xcrysden@democritos.it (=?big5?B?1t/CQLej?=) Date: Thu, 20 Oct 2005 11:01:31 +0800 Subject: [xcrysden] (no subject) Message-ID: <001001c5d522$aa80a890$d621748c@nian559f82dcc5> This is a multi-part message in MIME format. ------=_NextPart_000_0007_01C5D565.A100E210 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: quoted-printable Dear all, I am a beginner of xcrysden, and I have the following one questions I want to try the windows version of xcrysden, but after I installed cygwin and downloaded the compiled binary package, and after ./xcConfigure and . ~/.bashrc, when I ran xcrysden, the graphic interface cannot appear and the following lines appeared in the end: /home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: exec: wish: not = found thanaks ------=_NextPart_000_0007_01C5D565.A100E210 Content-Type: text/html; charset="big5" Content-Transfer-Encoding: quoted-printable
Dear all,
I am a beginner of xcrysden, and I = have the=20 following one questions
 
 I want to try the windows version of xcrysden, but after=20 I
installed cygwin and downloaded the compiled binary package, = and
 after ./xcConfigure and . ~/.bashrc, when I ran   = xcrysden,=20 the
 graphic interface cannot appear and the following lines = appeared=20 in
the end:
/home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: = exec: wish:=20 not found

thanaks
 
------=_NextPart_000_0007_01C5D565.A100E210-- From xcrysden@democritos.it Thu Oct 20 08:05:22 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Thu, 20 Oct 2005 09:05:22 +0200 Subject: [xcrysden] (no subject) In-Reply-To: <001001c5d522$aa80a890$d621748c@nian559f82dcc5> References: <001001c5d522$aa80a890$d621748c@nian559f82dcc5> Message-ID: <1129791922.4417.3.camel@localhost.localdomain> On Thu, 2005-10-20 at 11:01 +0800, 粘駿楠 wrote: > Dear all, > > I am a beginner of xcrysden, and I have the following one questions > > I want to try the windows version of xcrysden, but after I > installed cygwin and downloaded the compiled binary package, and > after ./xcConfigure and . ~/.bashrc, when I ran xcrysden, the > graphic interface cannot appear and the following lines appeared in > the end: > > /home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: exec: wish: > not found You do not have Tcl/Tk package installed on your Cygwin. It is required by xcrysden. Here is a list of packagaes that are needed by xcrysden (most likely I miss to name a few): bash, bc, gawk, grep, gzip, less, more, opengl, tcltk, coreutils Best regards, Tone > From xcrysden@democritos.it Fri Oct 21 15:47:38 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 21 Oct 2005 16:47:38 +0200 Subject: [xcrysden] convert problem? In-Reply-To: <008101c5d622$df494400$dc45c0de@chun> References: <20051021053509.26993.25775.Mailman@democritos.sissa.it> <008101c5d622$df494400$dc45c0de@chun> Message-ID: <1129906058.14931.16.camel@localhost.localdomain> On Fri, 2005-10-21 at 17:36 +0800, Chun Li wrote: > Dear all, > > With your help, I can use xcrysden in Windows now. But I met a problem that I cannot print the pictures to png, jpg,..etc. files. I wonder which code should I install on cygwin to overcome it? Thanks in advance. For printing in png/jpg/... formats you will need the convert program of image-magick. Install the ImageMagick package. Then edit $HOME/.xcrysden/custom-definitions file and enable its use. Instead you can rerun ./xcConfigure, and anwer all the questions. It will apapt the $HOME/.xcrysden/custom-definitions file accordingly. Regards, Tone > > Happy weekend! > > Chun Li > > ----- Original Message ----- > From: > To: > Sent: Friday, October 21, 2005 1:35 PM > Subject: XCrySDen digest, Vol 1 #65 - 1 msg > > > > Send XCrySDen mailing list submissions to > > xcrysden@democritos.it > > > > To subscribe or unsubscribe via the World Wide Web, visit > > http://www.democritos.it/mailman/listinfo/xcrysden > > or, via email, send a message with subject or body 'help' to > > xcrysden-request@democritos.it > > > > You can reach the person managing the list at > > xcrysden-admin@democritos.it > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of XCrySDen digest..." > > > > > > Today's Topics: > > > > 1. Re: (no subject) (Tone Kokalj) > > > > --__--__-- > > > > Message: 1 > > Subject: Re: [xcrysden] (no subject) > > From: Tone Kokalj > > To: xcrysden@democritos.it > > Organization: J. Stefan Institute > > Date: Thu, 20 Oct 2005 09:05:22 +0200 > > Reply-To: xcrysden@democritos.it > > > > On Thu, 2005-10-20 at 11:01 +0800, 绮椐挎?wrote: > >> Dear all, > >> > >> I am a beginner of xcrysden, and I have the following one questions > >> > >> I want to try the windows version of xcrysden, but after I > >> installed cygwin and downloaded the compiled binary package, and > >> after ./xcConfigure and . ~/.bashrc, when I ran xcrysden, the > >> graphic interface cannot appear and the following lines appeared in > >> the end: > >> > >> /home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: exec: wish: > >> not found > > > > You do not have Tcl/Tk package installed on your Cygwin. It is required > > by xcrysden. Here is a list of packagaes that are needed by xcrysden > > (most likely I miss to name a few): > > > > bash, bc, gawk, grep, gzip, less, more, opengl, tcltk, coreutils > > > > Best regards, Tone > >> > > > > > > > > --__--__-- > > > > _______________________________________________ > > XCrySDen mailing list > > XCrySDen@democritos.it > > http://www.democritos.it/mailman/listinfo/xcrysden > > > > > > End of XCrySDen Digest > > > >�\*H7ēx%W > 檩zj+h+a囤 0u楱r腑⑷ffX)撸\+ From xcrysden@democritos.it Sat Oct 29 08:20:35 2005 From: xcrysden@democritos.it (sun jason) Date: Sat, 29 Oct 2005 07:20:35 +0000 Subject: [xcrysden] how to display the output file of pwscf In-Reply-To: <1129791922.4417.3.camel@localhost.localdomain> Message-ID: Dear all, I've install xcrysden and it can display the input file of pwscf properly. but I can not use it to open a output file of pwscf. neither the output file of scf calculation and relax calculation. the error message said: error: while executing exec.sh /home/sun/XCrysden-1.4.1bin-static/script/pwo2xsf.sh -- optcoor /home/sun/esppresso/examples/example06/results/alas.scf.out > pwo2xsf.xsf what's wrong with it? any suggestions would be much appreciated. Best regards, ============================================== Jian SUN Physics Dept. of Nanjing University National Lab. of Solid State Microstructures 22 Hankou Road, Gulou District Nanjing, Jiangsu Province 210093 China ============================================== From xcrysden@democritos.it Mon Oct 3 07:41:10 2005 From: xcrysden@democritos.it (chm 90121100) Date: Mon, 3 Oct 2005 14:41:10 +0800 Subject: [xcrysden] startup problem[xcrysden] Message-ID: <20051003062939.M30067@cc.ncu.edu.tw> Dear Tone i have completed my installation of XCrySDen on my FreeBSD 5.4 Release system but i have a problem to startup this software, below is the error message: ---error msg begin--- Running on platform: unix Executing: /home/hangchen/XCrySDen-1.4.1s-all/bin/ftnunit *** the hardware does not support the stereo *** Error in startup script: Togl: couldn't get visual while executing "togl .mesa -width 400 -height 400 -ident .mesa -rgba true -redsize 1 -greensize 1 -blu..." (procedure "PlaceGlobWin" line 113) invoked from within "PlaceGlobWin 0 [expr round(650 * $fac1)] [expr round(650 * $fac1)]" (procedure "ViewMol" line 26) invoked from within "ViewMol ." invoked from within "if { [llength $argv] > 2 } { parseComLinArg [lrange $argv 2 end] } else { ViewMol . }" (file "/home/hangchen/XCrySDen-1.4.1s-all/Tcl/xcInit.tcl" line 532) ---error msg end--- first i recognized it a soundware driver problem, so i type in shell: kldload snd_driver,to activate my sound card,and it worked. but when i command: xcrysden , i still got this error msg, i don't know what is this problem? can you give me some direction to solve? thank a lot~ to this excellent software and your great work. -- HANG -- CHEM -- NCU From xcrysden@democritos.it Tue Oct 4 10:51:14 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Tue, 04 Oct 2005 11:51:14 +0200 Subject: [xcrysden] startup problem[xcrysden] In-Reply-To: <20051003062939.M30067@cc.ncu.edu.tw> References: <20051003062939.M30067@cc.ncu.edu.tw> Message-ID: <1128419474.13045.8.camel@localhost.localdomain> On Mon, 2005-10-03 at 14:41 +0800, chm 90121100 wrote: > Dear Tone > > i have completed my installation of XCrySDen on my FreeBSD 5.4 Release system > but i have a problem to startup this software, > below is the error message: > > ---error msg begin--- > > Running on platform: unix > Executing: /home/hangchen/XCrySDen-1.4.1s-all/bin/ftnunit > > *** the hardware does not support the stereo *** > > Error in startup script: Togl: couldn't get visual > while executing > "togl .mesa -width 400 -height 400 -ident .mesa > -rgba true -redsize 1 -greensize 1 -blu..." > ---error msg end--- > first i recognized it a soundware driver problem, It cannot be a sound related problem: xcrysden does not use sound. Rather, it is a graphics-card related problem. The problem is exactly as stated above: Togl: couldn't get visual while executing ... You can try which option makes the "togl" to fail. To do this, you should execute a simple script like: # BEGIN SCRIPT togl .t \ -rgba true \ -redsize 1 \ -greensize 1 \ -bluesize 1 \ -double true \ -depth true \ -depthsize 1 \ -accum true \ -accumredsize 1 \ -accumgreensize 1 \ -accumbluesize 1 \ -accumalphasize 1 \ -alpha false \ -alphasize 1 \ -stencil false \ -stencilsize 1 \ -auxbuffers 0 \ -overlay false \ -stereo false \ -time 100 pack .t # END SCRIPT Say you put this in file togl.tcl, then do: $XCRYSDEN_TOPDIR/bin/xcrys togl.tcl You can, for example, delete the options from bottom to top. By doing that you will realize which options makes "togl" to fail. Then edit file: $XCRYSDEN_TOPDIR/Tcl/Viewer.tcl. Search for string "togl" and remove the problematic option(s). Let me know your findings ... Regards, Tone From xcrysden@democritos.it Fri Oct 7 23:08:09 2005 From: xcrysden@democritos.it (HANG) Date: Sat, 8 Oct 2005 06:08:09 +0800 Subject: [xcrysden] startup problem[xcrysden] In-Reply-To: <1128419474.13045.8.camel@localhost.localdomain> Message-ID: <000001c5cb8b$9ab6efa0$a1dc738c@hangchen36769d> Dear Tone: Thanks you first, I have realize the meaning of "stereo", And the "not support stereo" mseg is just a warning mseg that doesn't interrupt the startup procedure. I have tried your method to test what problem it has, but I got same mseg returned: Something like: couldn't get visual, I also checked some code of togl.c in $XCRYSDEN_TOPDIR/C dir. But finally I found it's my graphic card driver's problem, I have checked the log file of x-window(xorg), And found some err happened when loading modules, I use the special Nvidia Geforce3 graphic card, and installed its driver downloaded from its official webpage because it has not a appropriate driver built in with FreeBSD up to 5.4 Release for i386 arch., it has Module section configurations by default in /etc/X11/xorg.conf file: 19 Section "Module" 20 Load "extmod" 21 # Load "dri" 22 Load "glx" 23 Load "dbe" 24 Load "record" 25 Load "xtrap" 26 Load "type1" 27 Load "freetype" 28 # Load "GLcore" 29 EndSection Indicated from its installation manual, it is just mentioned that the "dri" mode maybe cause some conflict problem(but x window just works well), and the xorg log file also says it got errs when loading "dri", so I uncommented it, start x again, then everything is ok. -----Original Message----- From: xcrysden-admin@democritos.it [mailto:xcrysden-admin@democritos.it] On Behalf Of Tone Kokalj Sent: Tuesday, October 04, 2005 5:51 PM To: xcrysden@democritos.it Subject: Re: [xcrysden] startup problem[xcrysden] On Mon, 2005-10-03 at 14:41 +0800, chm 90121100 wrote: > Dear Tone > > i have completed my installation of XCrySDen on my FreeBSD 5.4 Release system > but i have a problem to startup this software, > below is the error message: > > ---error msg begin--- > > Running on platform: unix > Executing: /home/hangchen/XCrySDen-1.4.1s-all/bin/ftnunit > > *** the hardware does not support the stereo *** > > Error in startup script: Togl: couldn't get visual > while executing > "togl .mesa -width 400 -height 400 -ident .mesa > -rgba true -redsize 1 -greensize 1 -blu..." > ---error msg end--- > first i recognized it a soundware driver problem, It cannot be a sound related problem: xcrysden does not use sound. Rather, it is a graphics-card related problem. The problem is exactly as stated above: Togl: couldn't get visual while executing ... You can try which option makes the "togl" to fail. To do this, you should execute a simple script like: # BEGIN SCRIPT togl .t \ -rgba true \ -redsize 1 \ -greensize 1 \ -bluesize 1 \ -double true \ -depth true \ -depthsize 1 \ -accum true \ -accumredsize 1 \ -accumgreensize 1 \ -accumbluesize 1 \ -accumalphasize 1 \ -alpha false \ -alphasize 1 \ -stencil false \ -stencilsize 1 \ -auxbuffers 0 \ -overlay false \ -stereo false \ -time 100 pack .t # END SCRIPT Say you put this in file togl.tcl, then do: $XCRYSDEN_TOPDIR/bin/xcrys togl.tcl You can, for example, delete the options from bottom to top. By doing that you will realize which options makes "togl" to fail. Then edit file: $XCRYSDEN_TOPDIR/Tcl/Viewer.tcl. Search for string "togl" and remove the problematic option(s). Let me know your findings ... Regards, Tone _______________________________________________ XCrySDen mailing list XCrySDen@democritos.it http://www.democritos.it/mailman/listinfo/xcrysden From xcrysden@democritos.it Mon Oct 17 08:43:54 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 17 Oct 2005 09:43:54 +0200 Subject: [xcrysden] Two questions from beginner In-Reply-To: <002701c5d2e3$45f41380$dc45c0de@chun> References: <002701c5d2e3$45f41380$dc45c0de@chun> Message-ID: <1129535034.5735.11.camel@localhost.localdomain> On Mon, 2005-10-17 at 14:23 +0800, Chun Li wrote: > Dear all, > > I am a beginner of xcrysden, and I have the following two questions: > > 1) I am trying to use this code to obtain the charge density in planes > of my system. I can get the result of each plane through opening the > XSF file and then the RHO grid. The question is how can I obtain the > incorporated results of certain planes? That is, can I project the > results of several planes on a single plane? I guess what you want is to plot the density on some arbitrary plane, say (111) plane, for example. Right? If you have a given XSF's 3D "datagrid", then you can only display the basal planes (i.e. ab, ac, and bc planes). However, if you need an arbitrary plane, then you should calculate the charge density on this particular plane externaly, and after you saved this information in the XSF's 2D-datagrid, you can plot it using xcrysden. > > 2) I want to try the windows version of xcrysden, but after I > installed cygwin and downloaded the compiled binary package, and > after ./xcConfigure and . ~/.bashrc, when I ran ./xcrysden, the > graphic interface cannot appear and the following lines appeared in > the end: > > ./xcrysden: line 129: /scripts/xcLib.sh: No such file or directory The above line indicate you did not install xcrysden correctly. The "XCRYSDEN_TOPDIR" is either undefined or is an empty string. The above "/scripts/xcLib.sh" should be $XCRYSDEN_TOPDIR/scripts/xcLib.sh, where $XCRYSDEN_TOPDIR point to your xcrysden root directory. Did you really perform ./xcConfigure and . ~/.bashrc? If yes then you might be using some csh (tcsh). In this case you should do: source ~/.csrhc. Please check which file was modified by "./xcConfigure", i.e. after running xcConfigure, do: ls -al $HOME Regards, Tone From xcrysden@democritos.it Thu Oct 20 04:01:31 2005 From: xcrysden@democritos.it (=?big5?B?1t/CQLej?=) Date: Thu, 20 Oct 2005 11:01:31 +0800 Subject: [xcrysden] (no subject) Message-ID: <001001c5d522$aa80a890$d621748c@nian559f82dcc5> This is a multi-part message in MIME format. ------=_NextPart_000_0007_01C5D565.A100E210 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: quoted-printable Dear all, I am a beginner of xcrysden, and I have the following one questions I want to try the windows version of xcrysden, but after I installed cygwin and downloaded the compiled binary package, and after ./xcConfigure and . ~/.bashrc, when I ran xcrysden, the graphic interface cannot appear and the following lines appeared in the end: /home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: exec: wish: not = found thanaks ------=_NextPart_000_0007_01C5D565.A100E210 Content-Type: text/html; charset="big5" Content-Transfer-Encoding: quoted-printable
Dear all,
I am a beginner of xcrysden, and I = have the=20 following one questions
 
 I want to try the windows version of xcrysden, but after=20 I
installed cygwin and downloaded the compiled binary package, = and
 after ./xcConfigure and . ~/.bashrc, when I ran   = xcrysden,=20 the
 graphic interface cannot appear and the following lines = appeared=20 in
the end:
/home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: = exec: wish:=20 not found

thanaks
 
------=_NextPart_000_0007_01C5D565.A100E210-- From xcrysden@democritos.it Thu Oct 20 08:05:22 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Thu, 20 Oct 2005 09:05:22 +0200 Subject: [xcrysden] (no subject) In-Reply-To: <001001c5d522$aa80a890$d621748c@nian559f82dcc5> References: <001001c5d522$aa80a890$d621748c@nian559f82dcc5> Message-ID: <1129791922.4417.3.camel@localhost.localdomain> On Thu, 2005-10-20 at 11:01 +0800, 粘駿楠 wrote: > Dear all, > > I am a beginner of xcrysden, and I have the following one questions > > I want to try the windows version of xcrysden, but after I > installed cygwin and downloaded the compiled binary package, and > after ./xcConfigure and . ~/.bashrc, when I ran xcrysden, the > graphic interface cannot appear and the following lines appeared in > the end: > > /home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: exec: wish: > not found You do not have Tcl/Tk package installed on your Cygwin. It is required by xcrysden. Here is a list of packagaes that are needed by xcrysden (most likely I miss to name a few): bash, bc, gawk, grep, gzip, less, more, opengl, tcltk, coreutils Best regards, Tone > From xcrysden@democritos.it Fri Oct 21 15:47:38 2005 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 21 Oct 2005 16:47:38 +0200 Subject: [xcrysden] convert problem? In-Reply-To: <008101c5d622$df494400$dc45c0de@chun> References: <20051021053509.26993.25775.Mailman@democritos.sissa.it> <008101c5d622$df494400$dc45c0de@chun> Message-ID: <1129906058.14931.16.camel@localhost.localdomain> On Fri, 2005-10-21 at 17:36 +0800, Chun Li wrote: > Dear all, > > With your help, I can use xcrysden in Windows now. But I met a problem that I cannot print the pictures to png, jpg,..etc. files. I wonder which code should I install on cygwin to overcome it? Thanks in advance. For printing in png/jpg/... formats you will need the convert program of image-magick. Install the ImageMagick package. Then edit $HOME/.xcrysden/custom-definitions file and enable its use. Instead you can rerun ./xcConfigure, and anwer all the questions. It will apapt the $HOME/.xcrysden/custom-definitions file accordingly. Regards, Tone > > Happy weekend! > > Chun Li > > ----- Original Message ----- > From: > To: > Sent: Friday, October 21, 2005 1:35 PM > Subject: XCrySDen digest, Vol 1 #65 - 1 msg > > > > Send XCrySDen mailing list submissions to > > xcrysden@democritos.it > > > > To subscribe or unsubscribe via the World Wide Web, visit > > http://www.democritos.it/mailman/listinfo/xcrysden > > or, via email, send a message with subject or body 'help' to > > xcrysden-request@democritos.it > > > > You can reach the person managing the list at > > xcrysden-admin@democritos.it > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of XCrySDen digest..." > > > > > > Today's Topics: > > > > 1. Re: (no subject) (Tone Kokalj) > > > > --__--__-- > > > > Message: 1 > > Subject: Re: [xcrysden] (no subject) > > From: Tone Kokalj > > To: xcrysden@democritos.it > > Organization: J. Stefan Institute > > Date: Thu, 20 Oct 2005 09:05:22 +0200 > > Reply-To: xcrysden@democritos.it > > > > On Thu, 2005-10-20 at 11:01 +0800, 绮椐挎?wrote: > >> Dear all, > >> > >> I am a beginner of xcrysden, and I have the following one questions > >> > >> I want to try the windows version of xcrysden, but after I > >> installed cygwin and downloaded the compiled binary package, and > >> after ./xcConfigure and . ~/.bashrc, when I ran xcrysden, the > >> graphic interface cannot appear and the following lines appeared in > >> the end: > >> > >> /home/nian/XCrySDen-1.4.1bin-shared/xcrysden: line 156: exec: wish: > >> not found > > > > You do not have Tcl/Tk package installed on your Cygwin. It is required > > by xcrysden. Here is a list of packagaes that are needed by xcrysden > > (most likely I miss to name a few): > > > > bash, bc, gawk, grep, gzip, less, more, opengl, tcltk, coreutils > > > > Best regards, Tone > >> > > > > > > > > --__--__-- > > > > _______________________________________________ > > XCrySDen mailing list > > XCrySDen@democritos.it > > http://www.democritos.it/mailman/listinfo/xcrysden > > > > > > End of XCrySDen Digest > > > >�\*H7ēx%W > 檩zj+h+a囤 0u楱r腑⑷ffX)撸\+ From xcrysden@democritos.it Sat Oct 29 08:20:35 2005 From: xcrysden@democritos.it (sun jason) Date: Sat, 29 Oct 2005 07:20:35 +0000 Subject: [xcrysden] how to display the output file of pwscf In-Reply-To: <1129791922.4417.3.camel@localhost.localdomain> Message-ID: Dear all, I've install xcrysden and it can display the input file of pwscf properly. but I can not use it to open a output file of pwscf. neither the output file of scf calculation and relax calculation. the error message said: error: while executing exec.sh /home/sun/XCrysden-1.4.1bin-static/script/pwo2xsf.sh -- optcoor /home/sun/esppresso/examples/example06/results/alas.scf.out > pwo2xsf.xsf what's wrong with it? any suggestions would be much appreciated. Best regards, ============================================== Jian SUN Physics Dept. of Nanjing University National Lab. of Solid State Microstructures 22 Hankou Road, Gulou District Nanjing, Jiangsu Province 210093 China ==============================================