[xcrysden] XCrySDen 1.6.2 and CRYSTAL fort.9

[Ulrich Wedig]

Dear XCrySDen community,

when reading the fort.9 file of CRYSTAL as input, XCrySDen starts the
CRYSTAL properties program with some input containing the BASE keyword.

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).

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.

I have made the following modifications to *propInit.tcl* and *propC95.tcl*:

wedig@~/XCrySDen/xcrysden-1.6.2/Tcl> diff propInit.tcl.orig propInit.tcl
125c125,126
<     set input "BASE\n0\nEXTPRT\nCOORPRT\nEND"
---
> #    set input "BASE\n0\nEXTPRT\nCOORPRT\nEND"
>     set input "EXTPRT\nCOORPRT\nEND"

wedig@~/XCrySDen/xcrysden-1.6.2/Tcl> diff propC95.tcl.orig propC95.tcl
37c37
<       set input "BASE\n0\n"
---
> #     set input "BASE\n0\n"

With these modifications I encountered no problems when processing
fort.9 with XCrySDen.

Best regards,

Ulrich Wedig

-- 
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Dr. Ulrich Wedig                              Tel. 0711/6891535
Max-Planck-Institut fuer Festkoerperforschung FAX  0711/6891502
Heisenbergstr. 1
70569 Stuttgart                               U.Wedig at fkf.mpg.de
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