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Dear Dr. Chaplygin,<br>
<br>
Sneaking into the w2web root directory I've found the following about
the "unknown reason": <br>
- The template is created by copying the "case.struct" file from
$WIENROOT/SRC_templates into the working directory, <br>
script structask.pl from htdocs/util, line 24 (in the wien2k_08
package): <br>
$umps = qx( cd $DIR;cp $WIENROOT/SRC_templates/case.struct
$CASE.struct);<br>
- StructGen may fail to create the TiC.struct file due to a missing
$WIENROOT/SRC_templates directory (or a missing case.struct file in
that directory) or an erroneous initialization of the environment
variable WIENROOT (check if WIENROOT is exported properly, i.e. via
.bashrc or other shell initialization file, BEFORE launching w2web)<br>
<br>
To avoid all the above one may replace the corresponding line in the
perl script (structask.pl) with the folowing:<br>
$umps = qx( cd $DIR;cp $WIENROOT/SRC_templates/case.struct
$CASE.struct || touch $CASE.struct );<br>
(notice the double-pipe OR || operator which creates the empty file if
the file copy operation fails).<br>
<br>
Best regards, <br>
Dan Maftei.<br>
<br>
Dr. Igor Chaplygin wrote:
<blockquote
cite="mid:200807021320.42199.Igor.Chaplygin@chemie.tu-dresden.de"
type="cite">
<pre wrap="">Dear Dr. Maftei,
I followed your advise ("create an empty file ... by issuing a command "touch
TiC.struct") and surprisingly it did help. Thank you very much!
What is known about the "unknown reason"?
Best regards.
Igor Chaplygin
On Wednesday 02 July 2008 11:30, Dan Maftei wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Dr. Chaplygin,
For an unknown reason, in some cases w2web StructGen(TM) doesn't
generate a template structure as requested. I haven't notice that so far.
As a workaround, you may create an empty file in your working directory
(namely TiC) by issuing a command "touch TiC.struct" (either in terminal
or in the w2web provided "command line"). You'll end up with an empty
structure which can be edited further using StructGen (use "edit STRUCT
file").
Regards,
Dan Maftei.
Dr. Igor Chaplygin wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Wien2k users,
I am just starting using Wien2k and have immediately after installation
of the program encountered a problem. Namely StructGen does not work.
After execution of the corresponding w2web menu item a message:
"StructGenTM
You do not have a TiC.struct file yet.
You can create it using STRUCTGEN. Please specify the number of
independent atoms of your initial structure!"
appears. After pressing "Generate template" nothing happens. No error
message appears as well. I would appreciate any hint.
Best regards
Igor
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