From xcrysden@democritos.it Thu Nov 9 12:44:18 2006 From: xcrysden@democritos.it (lan haiping) Date: Thu, 9 Nov 2006 20:44:18 +0800 Subject: [xcrysden] How to display two or more xsf files in a window ? Message-ID: ------=_Part_34874_11915369.1163076258700 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi, Is it possible to display 2 or more xsf files in a window ? I wanna obtain a picture with more orbitals .. Regards, Hai-Ping ------=_Part_34874_11915369.1163076258700 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Hi,
 
 Is it possible to display 2 or more xsf files in a window ?
 I wanna obtain a picture with more orbitals ..
 
Regards,
 
Hai-Ping
 
 
------=_Part_34874_11915369.1163076258700-- From xcrysden@democritos.it Thu Nov 9 14:13:44 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Thu, 09 Nov 2006 15:13:44 +0100 Subject: [xcrysden] How to display two or more xsf files in a window ? In-Reply-To: References: Message-ID: <1163081624.3399.11.camel@localhost.localdomain> On Thu, 2006-11-09 at 20:44 +0800, lan haiping wrote: > Hi, > > Is it possible to display 2 or more xsf files in a window ? > I wanna obtain a picture with more orbitals .. No, it is not. One can use the scripting feature for displaying many orbitals; by doing this it is possible to print to file all orbitals with the same display settings. For info about xcrysden scripting see: http://www.xcrysden.org/doc/scripting.html Regards, Tone From xcrysden@democritos.it Wed Nov 15 11:48:31 2006 From: xcrysden@democritos.it (=?big5?B?w7mwtrvN?=) Date: Wed, 15 Nov 2006 19:48:31 +0800 Subject: [xcrysden] [xcrysden]some problems for XCrySDen1.4 under cygwin Message-ID: <000601c708ab$fa272e10$abcd748c@septhiroth> This is a multi-part message in MIME format. ------=_NextPart_000_0003_01C708EF.06F58C70 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: quoted-printable Dear all: I am newer of xcrysden and i have already install this software. When i want to open a .xfs file it show an error message : couldn't change working directory to "y/xc_3616": no such file or = directory couldn't change working directory to "y/xc_3616": no such file or = directory while executing "cd $system(SCRDIR) " (command bound to event) Can anybody help me=A1H Think for help W.C Lo ------=_NextPart_000_0003_01C708EF.06F58C70 Content-Type: text/html; charset="big5" Content-Transfer-Encoding: quoted-printable
Dear all:
I am newer of xcrysden and i have already install = this=20 software.
When i want to open a .xfs file it show an error = message=20 :
 
couldn't change working directory to "y/xc_3616": no = such file=20 or directory
couldn't change working directory to "y/xc_3616": no = such file=20 or directory
    while executing
"cd = $system(SCRDIR)=20 "
    (command bound to event)
Can anybody help me=A1H
Think for help
W.C Lo
------=_NextPart_000_0003_01C708EF.06F58C70-- From xcrysden@democritos.it Mon Nov 20 08:58:45 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Mon, 20 Nov 2006 09:58:45 +0100 Subject: [xcrysden] [xcrysden]some problems for XCrySDen1.4 under cygwin In-Reply-To: <000601c708ab$fa272e10$abcd748c@septhiroth> References: <000601c708ab$fa272e10$abcd748c@septhiroth> Message-ID: <1164013125.2505.5.camel@localhost.localdomain> On Wed, 2006-11-15 at 19:48 +0800, =E7=BE=85=E5=81=89=E9=8A=93 wrote: > Dear all: > I am newer of xcrysden and i have already install this software. > When i want to open a .xfs file it show an error message : > =20 > couldn't change working directory to "y/xc_3616": no such file or > directory > couldn't change working directory to "y/xc_3616": no such file or > directory > while executing > "cd $system(SCRDIR) " > (command bound to event) The problem is that your XCRYSDEN_SCRATCH variable is defined as "y", and this directory does not exists. Edit you profile (either $HOME/.cshrc or $HOME/.bashrc, depending on your shell) and set XCRYSDEN_SCRATCH accordingly (i.e. to something like $HOME/xcrys_tmp), then source your profile. That should fix your problem. Regards, Tone From xcrysden@democritos.it Wed Nov 22 13:21:41 2006 From: xcrysden@democritos.it (Zsolt Rak) Date: Wed, 22 Nov 2006 08:21:41 -0500 Subject: [xcrysden] wien_kpath help Message-ID: <45644EE5.3080506@pa.msu.edu> Dear all, I am a wien2k user, and I have problems with the selection of the k-path in a monoclinic lattice. After the selection of the kpoints along high symmetry lines, the /case.klist /file produced by xcrysden looks like the following. Z ******************** 2.0-8.00 8.00 k-list generated by XCrySDen ******************** 2.0 ******************** 2.0 M ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 U ******************** 2.0 ******************** 2.0 ******************** 2.0 H ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 Z ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 ******************** 2.0 GAMMA 0 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 P ***** 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 ***** 0********** 2.0 Y ***** 0********** 2.0 END Could anyone help me? Thanks, Zsolt From xcrysden@democritos.it Wed Nov 22 13:40:35 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 22 Nov 2006 14:40:35 +0100 Subject: [xcrysden] wien_kpath help In-Reply-To: <45644EE5.3080506@pa.msu.edu> References: <45644EE5.3080506@pa.msu.edu> Message-ID: <1164202835.2467.29.camel@localhost.localdomain> On Wed, 2006-11-22 at 08:21 -0500, Zsolt Rak wrote: > Dear all, > > I am a wien2k user, and I have problems with the selection of the > k-path in a monoclinic lattice. After the selection of the kpoints along > high symmetry lines, the /case.klist /file produced by xcrysden looks > like the following. > > Z ******************** 2.0-8.00 8.00 k-list generated by > XCrySDen > ******************** 2.0 > ******************** 2.0 Ups; looks weird. Please send me you struct file, so that I can check what is going on ... Regards, Tone From xcrysden@democritos.it Wed Nov 22 14:28:37 2006 From: xcrysden@democritos.it (Zsolt Rak) Date: Wed, 22 Nov 2006 09:28:37 -0500 Subject: [xcrysden] wien_kpath help In-Reply-To: <1164202835.2467.29.camel@localhost.localdomain> References: <45644EE5.3080506@pa.msu.edu> <1164202835.2467.29.camel@localhost.localdomain> Message-ID: <45645E95.3050305@pa.msu.edu> This is a multi-part message in MIME format. --------------040001010801040708090406 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Hi Tone, Thanks for your prompt answer. Attached is the structure file of GaTe - monoclinic, B2/m. This strange problem only appears when I choose k-point which have reciprocal coordinates different than 0.0 or plus/minus 0.5. For example, if I chose a k-point with coordinates (-0.42251 0.62660 -0.42251), the problem appears. Thanks, Zsolt Tone Kokalj wrote: >On Wed, 2006-11-22 at 08:21 -0500, Zsolt Rak wrote: > > >>Dear all, >> >>I am a wien2k user, and I have problems with the selection of the >>k-path in a monoclinic lattice. After the selection of the kpoints along >>high symmetry lines, the /case.klist /file produced by xcrysden looks >>like the following. >> >>Z ******************** 2.0-8.00 8.00 k-list generated by >>XCrySDen >> ******************** 2.0 >> ******************** 2.0 >> >> > >Ups; looks weird. Please send me you struct file, so that I can check >what is going on ... > >Regards, Tone > >_______________________________________________ >XCrySDen mailing list >XCrySDen@democritos.it >http://www.democritos.it/mailman/listinfo/xcrysden > > > --------------040001010801040708090406 Content-Type: text/plain; name="GaTe.struct" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="GaTe.struct" GaTe CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m MODE OF CALC=RELA unit=ang 32.888807 19.758984 7.704416 90.000000 90.000000104.440000 ATOM -1: X=0.86261000 Y=0.08090000 Z=0.00000000 MULT= 2 ISPLIT= 8 ATOM -1:X= 0.13739000 Y=0.91910000 Z=0.00000000 Ga1 NPT= 781 R0=0.00010000 RMT= 2.2800 Z: 31.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75885000 Y=0.19940000 Z=0.00000000 MULT= 2 ISPLIT= 8 ATOM -2:X= 0.24115000 Y=0.80060000 Z=0.00000000 Ga2 NPT= 781 R0=0.00010000 RMT= 2.2800 Z: 31.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.43676000 Y=0.41730000 Z=0.00000000 MULT= 2 ISPLIT= 8 ATOM -3:X= 0.56324000 Y=0.58270000 Z=0.00000000 Ga3 NPT= 781 R0=0.00010000 RMT= 2.2800 Z: 31.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15828000 Y=0.17774000 Z=0.00000000 MULT= 2 ISPLIT= 8 ATOM -4:X= 0.84172000 Y=0.82226000 Z=0.00000000 Te1 NPT= 781 R0=0.00010000 RMT= 2.4800 Z: 52.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.45971000 Y=0.17264000 Z=0.00000000 MULT= 2 ISPLIT= 8 ATOM -5:X= 0.54029000 Y=0.82736000 Z=0.00000000 Te2 NPT= 781 R0=0.00010000 RMT= 2.4800 Z: 52.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.15659000 Y=0.55126000 Z=0.00000000 MULT= 2 ISPLIT= 8 ATOM -6:X= 0.84341000 Y=0.44874000 Z=0.00000000 Te3 NPT= 781 R0=0.00010000 RMT= 2.4800 Z: 52.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0 NUMBER OF SYMMETRY OPERATIONS --------------040001010801040708090406-- From xcrysden@democritos.it Mon Nov 27 08:28:50 2006 From: xcrysden@democritos.it (Paul M. Grant) Date: Mon, 27 Nov 2006 00:28:50 -0800 Subject: [xcrysden] XCrySDen and Cygwin Message-ID: <000901c711fe$119cc2c0$0301a8c0@w2agz> This is a multi-part message in MIME format. ------=_NextPart_000_000A_01C711BB.037982C0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit Dear Prof. Kokalj, Sorry to bother you with a question you must have received thousands of times. I am pretty much a beginner to Linux. I am about to start a fairly lengthy set of computations on several classes of superconductors, using principally PWscf as the primary tool. I have installed and configured several swappable harddrives with SUSE, Fedora and Debian Linux OS's on my Linux box. A few hours ago, I was able to get XCrySDen up and running on SUSE 10.1. The image of the Fermi surface of MgB2 is truly a thing of beauty. I'm now trying to get XCrySDen going on my XP box under Cygwin.I've installed Tcl/Tk independently and it's integrated successfully ("wish" works). But.xcConfigure has as issue with XP directories in its path that have "blanks" in the directory name (my Cygwin home subdirectory is Paul M. Grant, following on my principal userid account). The path is not properly recognized by xcConfigure.sh, even though I've tried to pass it though using "backslash escape \" without success. Of course, the obvious workaround is to create another XP account without spaces, and I'm in the process of doing that right now. However, it would be much more convenient if I could use the primary administrative account with spaces. Does anyone know of a solution which makes Cygwin and xcConfigure play nicely in this scenario? One more question.how can I "post-install" packages such as babel, imagemagick, whirlgif and mpeg_encode after installation of XCrySDen in either or both Cygwin or native Linux? -Paul Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford University EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus w2agz@pacbell.net http://www.w2agz.com ------=_NextPart_000_000A_01C711BB.037982C0 Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable

Dear Prof. Kokalj,

 

Sorry to bother you with a question you must have = received thousands of times.

 

I am pretty much a beginner to Linux.  I am = about to start a fairly lengthy set of computations on several classes of superconductors, using principally PWscf as the primary tool.  I = have installed and configured several swappable harddrives with SUSE, Fedora = and Debian Linux OS’s on my Linux box.

 

A few hours ago, I was able to get XCrySDen up and = running on SUSE 10.1.  The image of the Fermi surface of MgB2 is truly a = thing of beauty.

 

I’m now trying to get XCrySDen going on my XP = box under Cygwin…I’ve installed Tcl/Tk independently and = it’s integrated successfully (“wish” works). =  But…xcConfigure has as issue with XP directories in its path that have = “blanks” in the directory name (my Cygwin home subdirectory is Paul M. Grant, = following on my principal userid account).  The path is not properly recognized = by xcConfigure.sh, even though I’ve tried to pass it though using = “backslash escape \” without success.  Of course, the obvious workaround = is to create another XP account without spaces, and I’m in the process = of doing that right now.  However, it would be much more convenient if I = could use the primary administrative account with spaces.  Does anyone know = of a solution which makes Cygwin and xcConfigure play nicely in this = scenario?

 

One more question…how can I = “post-install” packages such as babel, imagemagick, whirlgif and mpeg_encode after installation of XCrySDen in either or both Cygwin or native = Linux?

 

-Paul

 

Paul M. Grant, PhD

Principal, W2AGZ = Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow = (Retired)

IBM Research Staff Member = Emeritus

w2agz@pacbell.net

http://www.w2agz.com=

 

 

 

------=_NextPart_000_000A_01C711BB.037982C0-- From xcrysden@democritos.it Wed Nov 29 03:12:47 2006 From: xcrysden@democritos.it (Paul M. Grant) Date: Tue, 28 Nov 2006 19:12:47 -0800 Subject: [xcrysden] Problems with XCrySDen, Cygwin, Tcl/Tk and X-Windows Message-ID: <007501c71364$3f56d0e0$0301a8c0@w2agz> This is a multi-part message in MIME format. ------=_NextPart_000_0076_01C71321.313390E0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit To All: Just about a year ago, there was a post on XCrySDen from Eunjung Ko entitled "BadWindow problem" on 27 Nov 2005 as follows: "I'm trying to run xcrysden in cygwin. I believe that I installed Tcl/Tk correctly. It passed the wish test. On my XWIN_GL window, when I run xcrysden, the error occurs as below. On cygwin window, winMultiWindowXMsgProcErrorHandler - ERROR: BadWindow winMultiWindowXMsgProcErrorHandler - ERROR: BadWindow On my bash shell of XWIN_GL, Running on platfor: cygwin Executing: /home/EKO/XCrySDen-1.4.1bin-shared/bin/ftnuit ***the hardware does not support the stereo*** /home/EKO/XCrySDen-1.4.1bin-shared/xcrysden: line 158: 3288 Segmentation fault (core dumped) exec wish ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATH $ARGS >/dev/null" As far as I can determine from an XCrySDen archive search, this issue was not addressed or answered. I am experiencing exactly the same problem. On launching XCrySDen, three windows appear: 1) The XCrySDen open window, 2) an xcrysden X-term session, and 3) an xcInit.tcl X-term session. All three persist for several seconds, disappear and the launching cygwin terminal and the host multiwindow terminal display exactly the same messages above received by Mr. Ko. I suspect there may be a path-ing issue? Regards, -Paul Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford University EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus w2agz@pacbell.net http://www.w2agz.com ------=_NextPart_000_0076_01C71321.313390E0 Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable

To All:

 

Just about a year ago, there was a post on XCrySDen = from Eunjung Ko entitled “BadWindow problem” on 27 Nov 2005 as = follows:

 

“I'm trying to run xcrysden in = cygwin.

I believe that I installed Tcl/Tk correctly. It = passed

the wish test.

On my XWIN_GL window, when I run xcrysden, the = error

occurs as below.

On cygwin window,

winMultiWindowXMsgProcErrorHandler - ERROR: = BadWindow

<invalid Window = parameter>

winMultiWindowXMsgProcErrorHandler - ERROR: = BadWindow

<invalid Window = parameter>

On my bash shell of XWIN_GL,

Running on platfor: cygwin

Executing:

/home/EKO/XCrySDen-1.4.1bin-shared/bin/ftnuit

***the hardware does not support the = stereo***

/home/EKO/XCrySDen-1.4.1bin-shared/xcrysden: line = 158:

3288 Segmentation fault (core dumped) exec = wish

${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE = --

$XCRYSDEN_TOPDIR $XCRYSDEN_SCRATH $ARGS = >/dev/null”

 

As far as I can determine from an XCrySDen archive search, this issue was not addressed or answered.  I am experiencing exactly the same = problem.  On launching XCrySDen, three windows appear: 1) The XCrySDen open = window, 2) an xcrysden X-term session, and 3) an xcInit.tcl X-term session.  All = three persist for several seconds, disappear and the launching cygwin terminal = and the host multiwindow terminal display exactly the same messages above = received by Mr. Ko.

 =

I suspect there may be a path-ing issue?

 =

Regards, -Paul

 

Paul M. Grant, PhD

Principal, W2AGZ = Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow = (Retired)

IBM Research Staff Member = Emeritus

w2agz@pacbell.net

http://www.w2agz.com=

 

 

 

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