[Wien] 'l2main' - QTL-B.GT.15.; Ghostbands, check scf files

[Ulrich Wedig]

Dear colleagues,
this is not a question, it's just a note.
Since 2 weeks I got the following error message when computing several
cases with WIEN2k 9.1:

'l2main' - QTL-B.GT.15.; Ghostbands, check scf files

There are a lot of hints in the manual, the FAQs and the mailing list
about this topic, but none of them helped me to solve the problem.
Moreover I was puzzled that even cases that worked some weeks ago, now
gave the same error message.

Now I found the reason for this behaviour. My WIEN version was compiled
with the Intel compiler 11.0, update level 074, using dynamic linking.
In our institute the compiler ist provided by the computer group on
their server in a directory called ./074 (note, this directory also
contains MKL). Two weeks ago, they updated the compiler to level
11.0.083 and stored this version in a directory called ./083. For some
reasons, they renamed ./074 to ./074_old and created a link ./074,
pointing to ./083. Thereby the WIEN executables (due to my unchanged
LD_LIBRARY_PATH) now where linked dynamically with the libraries of
level 11.0.083. This fact, which couldn't be noticed when executing the
WIEN programs, caused the error mentioned above. When the level 11.0.074
libraries are linked once again, the problem doesn't appear any more.
(Of course a new compilation with 11.0.083 also would help.)

What did I learn?
1. The Intel libraries 11.0.074 and 11.0.083 seem to be not compatible,
at least concerning WIEN2k.
2. If WIEN2k fails, it may not be due the program itself (or the input),
but due to some small changes in your institutes network and the
software supplied by others.

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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