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<p>Dear XCrySDen community,</p>
<p>when reading the fort.9 file of CRYSTAL as input, XCrySDen starts
the CRYSTAL properties program with some input containing the BASE
keyword.</p>
<p>The BASE keyword for properties was for the last time documented
in the manual for CRYSTAL98. Since CRYSTAL03 it is no longer
mentioned. The use of the BASE keyword is not caught by the
properties program but may lead to errors. This may lead to
consecutive problems with the execution of XCrySDen (independent
of the version).</p>
<p>With BASE just some information on basis set and computational
parameters is printed out, not relevant for the further execution
of XCysSDen. So BASE can be omitted in order to avoid the problems
associated with this keyword.</p>
<p>I have made the following modifications to <b>propInit.tcl</b>
and <b>propC95.tcl</b>:</p>
<p><a class="moz-txt-link-abbreviated" href="mailto:wedig@~/XCrySDen/xcrysden-1.6.2/Tcl">wedig@~/XCrySDen/xcrysden-1.6.2/Tcl</a>> diff propInit.tcl.orig
propInit.tcl<br>
125c125,126<br>
< set input "BASE\n0\nEXTPRT\nCOORPRT\nEND"<br>
---<br>
> # set input "BASE\n0\nEXTPRT\nCOORPRT\nEND"<br>
> set input "EXTPRT\nCOORPRT\nEND"</p>
<p><a class="moz-txt-link-abbreviated" href="mailto:wedig@~/XCrySDen/xcrysden-1.6.2/Tcl">wedig@~/XCrySDen/xcrysden-1.6.2/Tcl</a>> diff propC95.tcl.orig
propC95.tcl<br>
37c37<br>
< set input "BASE\n0\n"<br>
---<br>
> # set input "BASE\n0\n"</p>
<p>With these modifications I encountered no problems when
processing fort.9 with XCrySDen.</p>
<p>Best regards,</p>
<p>Ulrich Wedig<br>
</p>
<pre class="moz-signature" cols="72">--
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Dr. Ulrich Wedig Tel. 0711/6891535
Max-Planck-Institut fuer Festkoerperforschung FAX 0711/6891502
Heisenbergstr. 1
70569 Stuttgart <a class="moz-txt-link-abbreviated" href="mailto:U.Wedig@fkf.mpg.de">U.Wedig@fkf.mpg.de</a>
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