[Wien] wien2k_04, ifort 8.1, mkl 7.0 on suse 9.1

[Lars Lykke]

Dear WIEN2k users

Has anyone had a succesfull install of wien2k_04 using the
- intel ifort 8.1 compiler 
- intel mkl 7.0 libraries
- suse 9.1 (or other linux systems?)
?

I can compile easily enough (no obvious compile errors i.e. no errors in
SRC_lapw2/compile.msg) but if i choose a simple testcase, say Bi, then
the program will chrash with a segmentation fault when including
spin-orbit coupling (run_lapw -so).
init_lapw, lapw0, lapw1 and lapwso seems to run fine.

If no spin-orbit (i.e. run_lapw) is used the scf-cycle converges ok.

The last lines in Bi.output2 before the program chrashes with a
segmentation fault are:

-------------- Bi.output2 -----------------
eseper below EF  0.500000000000000
eseper minimum gap  5.000000000000000E-002
Energy to separate semicore and valence states: -7.058063866110742E-002


:NOE  : NUMBER OF ELECTRONS          =  30.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.33839
wmist   60.0000000001208
-------------- Bi.output2 END ----------------
By comparison with other case.output2, this should be just before the
force calculation?

The dayfile reports:
    start       (Thu Feb 24 18:26:09 CET 2005) with lapw0 (20/20 to go)
>   lapw0       (18:26:09) 1.517u 0.053s 0:01.57 99.3%  0+0k 0+0io
0pf+0w
>   lapw1       (18:26:11) 10.068u 0.956s 0:11.06 99.5% 0+0k 0+0io
0pf+0w
>   lapwso      (18:26:22) 7.549u 0.419s 0:08.00 99.3%  0+0k 0+0io
0pf+0w
>   lapw2 -c -so        (18:26:30) Segmentation fault
0.141u 0.009s 0:00.15 93.3%     0+0k 0+0io 0pf+0w

>   stop error

We also experienced compilation problems with the ifort 8.0 compiler
whereas there have been no problems with the intel ifc 7.1 compiler.

Any help or pointers are very appreciated

Best Regards
Lars Lykke