[Wien] Lapw2 + qtl

[Krzysztof Osuch]

Dear Wien users,

I am calculating a system containing 16 nonequivalent atoms using a
cluster of 6 xeon processors under Red Hat Linux. The calculations
converged well without any problems. 

Now I want to generate the bandstructure with band character plotting. I
am using the standard set of k-vectors provided with wien for hcp
structures. I thus issued the following commands:

x -p -up -band lapw1c (no inversion symmetry)
x -p -dn -band lapw1c

This wored without any problems and the respective band structures "up"
and "dn" were generated.

Then I started with the command:

x -p -up -band lapw2c

The program stopped after running for some time with the message:

Segmentation fault (core dumped)


This happened already after part of the *.qtlup file was created - i.e.
partial charges were written for a number of bands.

I examined the core file with the intel debugger and obtained:

object file name: ../SRC_lapw2/lapw2c
core file name: core.30983
Reading symbolic information ...done
Core file produced from executable lapw2c
Initial part of arglist: lapw2c uplapw2.def 7
Thread terminated at PC 0x4047976f by signal SEGV
(idb) where
>0  0x4047976f in /lib/i686/libpthread.so.0
(idb) dump
>0  0x4047976f in /lib/i686/libpthread.so.0
(idb)

Just additional information: I compiled the wien package using ifc 70
and the mkl70. I have already calculated with it many other (smaller
systems) - also generated band structures with band character plotting,
and never came across a similar problem.


Any suggestions how proceed further?

Best regards

K. Osuch