First thing to check:
Open your struct files (like tic.struct) in an editor and check
if the number of symmetry operations is .gt. zero
48 NUMBER OF SYMMETRY OPERATIONS
If not, than you may have missed a step in the initialization.
------------
Check your struct file by copying the whole directory to Linux and run
dstart.
------------
If your struct file is ok, recompile dstart without optimization.
And search for the compiler bug ....
Ivas Toni schrieb:
> 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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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