[Wien] x nn (bug?)

[Shunli Shang]

Dear Prof. P.Blaha and Wien users,

I updated the newest wien2k code (after 04-Dec-2003), there are no error
messages during the installation.
I used "x nn" to test some structure files both with the old version
(downloaded at about 11-Sep-2003) and the new version (downloaded after
04-Dec-2003).

For the TiC case, there are no errors for both versions.
For the fe8n1 case (space group no. 225, please see attached structure
file), there are no errors for old version, but there are errors for the new
version as follows:
--------------
ERROR: Mult not equal. PLEASE CHECK outputnn-file
ERROR: ityp not equal. PLEASE CHECK outputnn-file
.
.
--------------
When I used the "x sgroup" of the new version to test the same fe8n1.struct,
then no error massages, it gave me the right space group.
Was something wrong with my complied "nn" program?  Or there are bugs in the
new nn program.

Best regards,
Shunli

********************************************************
Dr. Shunli Shang
Laboratory of Materials Science
Delft University of Technology
Rotterdamseweg 137, 2628AL, Delft
The Netherlands
Tel:  +31-15-278 8397
Fax: +31-15-278 6730

-------------- next part --------------
A non-text attachment was scrubbed...
Name: fe8n1.struct
Type: application/octet-stream
Size: 17661 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20031222/8fc384f0/fe8n1.obj