Hi,
I have problem running the WIEN2k_07 on the HP-UX B.11.23 U ia64
I compiled the WIEN2k with HP f90 v3.1 and standard flags:
Compiler options: +O3 +U77 +source=free
Linker Flags: -Wl,-L/usr/local/lib +U77
Preprocessor flags: '-DParallel'
R_LIB (LAPACK+BLAS): -llapack -lblas
After setting the case in w2web and running of lapw0 I get error:
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, indexi, lattice 2 2
'ROTDEF' - atomposition of jatom 0.5000000 0.5000000 0.5000000
'ROTDEF' - atomposition of index 0.5000000 0.5000000 0.5000000
This error comes from missing symmetry operations in SRC_lapw0/rotdef.f.
I have tried this with several case files including also tutorial case
TiC
and I allways get the same error. By the way all this cases work fine on
my
Linux notebook.
Changing line 92 in rotdef.f to write relevant parameters:
WRITE(ERRMSG,9000) jatom, index,
lattic(1:1),lattic(1:2),lattic(1:3),MAXVAL(ABS(X1))
Gives back:
'ROTDEF' - for jatom, indexi, lattice 2 2 F F F 0.5000000
Which means that MAXVAL(ABS(X1)) is always bigger then TOLER2=1.5*1D-7
in the rotdef.f
Probably the error comes from some bug in compiler implementation, but I
don't know
anything about wien2k code, so I can't make a workaround (hacking:))
Thank you,
Toni Ivas
Department of Materials,
ETH Zurich
