i have came to some related errors , but i solved these problems by using scripts..
Regards,
H.P
On 6/6/07,
Abu Md. Asaduzzaman <ratan4321@yahoo.com> wrote:
Hi
I installed XCrysden (xc-1.4.1bin-linuxPC-static.tar.gz) in my AMD64 machine with Suse 10.2. It seems that installation is successful without any problem. Now, for .xsf file and even for .xyz file, the xcrysden gives some error message and can't visualize. Here is the whole message:
Running on platform: unix
Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/ftnunit
*** the hardware does not support the stereo ***
Number of Atoms: 0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 3; periodic(dim) = 0
Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/gengeom 0 1 11 1 1 1 1 xc_gengeom.28589 /home/abu/xcrys_tmp/xc_28589/exam.xsf.raw
Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/gengeom 2 1 11 1 1 1 1 /home/abu/xcrys_tmp/xc_28589/xc_struc.28589 /home/abu/xcrys_tmp/xc_28589/exam.xsf.raw
Number of Atoms: 13
Number of Frames: 0
ERROR: Error reading file "/home/abu/xcrys_tmp/xc_28589/xc_struc.28589"
Error in startup script: can't read "sInfo(ldatagrid2D)": no such variable
while executing
"if { $sInfo(ldatagrid2D) || $sInfo(ldatagrid3D) } {
$m.menu entryconfig "Data Grid" -state normal
} else {
$m.menu entryconfig "Data Grid" -stat..."
(procedure "Get_sInfoArray" line 13)
invoked from within
"Get_sInfoArray"
(procedure "xsfOpen" line 92)
invoked from within
"xsfOpen $filedir .mesa"
("--xsf" arm line 3)
invoked from within
"switch -glob -- $tag {
"-a" -
"--attrib*" {
set load_attributes 1
set file_attributes $filedir
}
"--xsf" -
"--xcr..."
(procedure "parseComLinArg" line 44)
invoked from within
"parseComLinArg [lrange $argv 2 end]"
invoked from within
"if { [llength $argv] > 2 } {
parseComLinArg [lrange $argv 2 end]
} else {
ViewMol .
}"
(file "/home/abu/Desktop/XCrySDen-1.4.1bin-static/Tcl/xcInit.tcl" line
The input file
CRYSTAL
CONVVEC
7.0000000000 0.0000000000 0.0000000000
0.0000000000 3.0000000000 0.0000000000
0.0000000000 0.0000000000 3.0000000000
PRIMCOORD
6 2.325243 - 0.115261 0.031711
1 2.344577 -0.363301 1.077589
9 3.131708 -0.909527 -0.638930
9 2.736189 1.130568 -0.134093
8 1.079338 -0.265162 -0.526351
6 0.007719 -0.041269 0.244204
9 0.064656 1.154700 0.824420
9 -0.042641 -0.911850 1.255074
8 -1.071578 -0.152842 -0.539134
6 -2.310374 0.036537 0.022189
1 -2.267004 0.230694 1.077874
9 -2.890949 1.048938 -0.593940
9 -3.029540 -1.046542 -0.203665
Any help will be highly appreciated.
Abu
Fussy? Opinionated? Impossible to please? Perfect. Join Yahoo!'s user panel and lay it on us.
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn ------=_Part_24455_9469359.1181143660395-- From xcrysden@democritos.it Wed Jun 6 17:28:45 2007 From: xcrysden@democritos.it (Abu Md. Asaduzzaman) Date: Wed, 6 Jun 2007 09:28:45 -0700 (PDT) Subject: [xcrysden] Problem reading xsf file In-Reply-To:
Thanks for help.
I solved the problem (There was another error though).
abu
Scott Beckman <spbeckman@gmail.com> wrote:
Abu,
The xsf file you included is missing the first line beneath the
keyword "PRIMCOORD". The first line following PRIMCOORD should be
(in this case):
13 1
The first number is the number of atoms in the second is always "1"
for PRIMCOORD.
This is all in the documentation located here:
http://www.xcrysden.org/doc/XSF.html#__toc__4
Scott
On Jun 6, 2007, at 10:48 AM, Abu Md. Asaduzzaman wrote:
> Hi
> I installed XCrysden (xc-1.4.1bin-linuxPC-static.tar.gz) in my
> AMD64 machine with Suse 10.2. It seems that installation is
> successful without any problem. Now, for .xsf file and even
> for .xyz file, the xcrysden gives some error message and can't
> visualize. Here is the whole message:
> Running on platform: unix
> Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/ftnunit
>
> *** the hardware does not support the stereo ***
>
> Number of Atoms: 0
> Number of Frames: 0
> Estimated number of bonds = 0
> sInfo(dim) = 3; periodic(dim) = 0
> Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/gengeom 0
> 1 11 1 1 1 1 xc_gengeom.28589 /home/abu/xcrys_tmp/xc_28589/
> exam.xsf.raw
> Executing: /home/abu/Desktop/XCrySDen-1.4.1bin-static/bin/gengeom 2
> 1 11 1 1 1 1 /home/abu/xcrys_tmp/xc_28589/xc_struc.28589 /home/abu/
> xcrys_tmp/xc_28589/exam.xsf.raw
> Number of Atoms: 13
> Number of Frames: 0
> ERROR: Error reading file "/home/abu/xcrys_tmp/xc_28589/xc_struc.
> 28589"
>
>
> Error in startup script: can't read "sInfo(ldatagrid2D)": no such
> variable
> while executing
> "if { $sInfo(ldatagrid2D) || $sInfo(ldatagrid3D) } {
> $m.menu entryconfig "Data Grid" -state normal
> } else {
> $m.menu entryconfig "Data Grid" -stat..."
> (procedure "Get_sInfoArray" line 13)
> invoked from within
> "Get_sInfoArray"
> (procedure "xsfOpen" line 92)
> invoked from within
> "xsfOpen $filedir .mesa"
> ("--xsf" arm line 3)
> invoked from within
> "switch -glob -- $tag {
> "-a" -
> "--attrib*" {
> set load_attributes 1
> set file_attributes $filedir
> }
>
> "--xsf" -
> "--xcr..."
> (procedure "parseComLinArg" line 44)
> invoked from within
> "parseComLinArg [lrange $argv 2 end]"
> invoked from within
> "if { [llength $argv] > 2 } {
> parseComLinArg [lrange $argv 2 end]
> } else {
> ViewMol .
> }"
> (file "/home/abu/Desktop/XCrySDen-1.4.1bin-static/Tcl/
> xcInit.tcl" line
>
> The input file
> CRYSTAL
> CONVVEC
> 7.0000000000 0.0000000000 0.0000000000
> 0.0000000000 3.0000000000 0.0000000000
> 0.0000000000 0.0000000000 3.0000000000
> PRIMCOORD
> 6 2.325243 -0.115261 0.031711
> 1 2.344577 -0.363301 1.077589
> 9 3.131708 -0.909527 -0.638930
> 9 2.736189 1.130568 -0.134093
> 8 1.079338 -0.265162 -0.526351
> 6 0.007719 -0.041269 0.244204
> 9 0.064656 1.154700 0.824420
> 9 -0.042641 -0.911850 1.255074
> 8 -1.071578 -0.152842 -0.539134
> 6 -2.310374 0.036537 0.022189
> 1 -2.267004 0.230694 1.077874
> 9 -2.890949 1.048938 -0.593940
> 9 -3.029540 -1.046542 -0.203665
>
> Any help will be highly appreciated.
>
> Abu
>
> Fussy? Opinionated? Impossible to please? Perfect. Join Yahoo!'s
> user panel and lay it on us.
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Take the Internet to Go: Yahoo!Go puts the Internet in your pocket: mail, news, photos & more. --0-1738454325-1181147325=:45551-- From xcrysden@democritos.it Thu Jun 7 07:50:44 2007 From: xcrysden@democritos.it (Tone Kokalj) Date: Thu, 07 Jun 2007 08:50:44 +0200 Subject: [xcrysden] Problem reading xsf file In-Reply-To:
=0A =C2=A0Respected Sir,
=0A
=0AI want to know how can we genrate =
band wise fermi surface with the CRYSTAL03 Is there any process in XCrySden=
to create BXSF file.Kindly help me..
=0A
=0A
=0AWith kind regards=
=0A
=0AVinit Sharma
=0A=0A
=0A
=0A
=0ARespected Sir,
=0AThank you very much for your kind =
response.
=0APlease guide me how I can do it manually using CRYSTAL03 or=
Is there any other method to generate Fermi surfaces using CRYSTAL03 and X=
crySDen.
=0A
=0A
=0AWith kind regards,
=0A
=0AVinit Sharma<=
BR>=0A=0A
=0A