[Wien] lapw2 / supercell problems

[Che Seabourne]

 I run the latest version of Wien compiled on Leeds NGS nodes with intel mkl
and fortran compilers.  I am currently performing ELNES calculations using
the TELNES2 module.

In experiments using single atom unit cells (of aluminium for example), I
have experienced no problems with the following TELNES2 calculation method
for a core-hole calculation:

 - Modify case.inc file to add the core-hole say in the 1s orbital
 - Add '-1' to the .inm file to compensate for the missing electron
 - Perform x kgen and specify desired k-point mesh
 - x dstart
 - run_lapw

Then:

 - Modify .in1 to add extra local orbital  / extend energy range of the
calculation
 - Generate relevant .innes file
 - x lapw1
 - x lapw2 -qtl
 - x telnes

However, after using x supercell, upon reaching the 'x lapw2 -qtl' section
of the calculation I have persistently encountered the error 'segmentation
fault'. Any advice as to solving this problem would be greatly appreciated.

Regards,

Che Seabourne


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Che Seabourne
Institute for Materials Research
SPEME
University of Leeds
chmcrs at leeds.ac.uk
http://www.engineering.leeds.ac.uk/imr/people/ResearchStudentProfiles.shtml
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