[Wien] ROTDEF revisited

[Igor Mazin]

Dear All
I found several posts about ROTDEF, but none that
address my problem.

I am using WIEN2k_03, Structure File generator to
generate a structure file for an intercalated
graphite, MC6, symmetry group #176. I get a perfectly
reasonable struct file (excerpts posted below), the
program indetifies  correctly the symmetry group,
produces the right symmtery operations, correct
coordinates etc., but dstart bombs with the message
'ROTDEF error'. case.outputd file is empty, except for
the header.

The struct file goes like this:

...
H   LATTICE,NONEQUIV.ATOMS:  2176_P63/m
...
ATOM  -1: X=0.33333321 Y=0.66666679 Z=0.75000000
          MULT= 2          ISPLIT= 4
ATOM  -1:X= 0.66666679 Y=0.33333321 Z=0.25000000
....
ATOM  -2: X=0.33333321 Y=0.33333333 Z=0.48000000
          MULT=12          ISPLIT= 8
ATOM  -2:X= 0.66666679 Y=0.66666667 Z=0.52000000
ATOM  -2:X= 0.00000000 Y=0.33333321 Z=0.98000000
ATOM  -2:X= 0.00000000 Y=0.66666679 Z=0.02000000
ATOM  -2:X= 0.66666667 Y=0.00000000 Z=0.48000000
ATOM  -2:X= 0.33333333 Y=0.00000000 Z=0.52000000
ATOM  -2:X= 0.66666679 Y=0.66666667 Z=0.98000000
ATOM  -2:X= 0.33333321 Y=0.33333333 Z=0.02000000
ATOM  -2:X= 0.00000000 Y=0.66666679 Z=0.48000000
ATOM  -2:X= 0.00000000 Y=0.33333321 Z=0.52000000
ATOM  -2:X= 0.33333333 Y=0.00000000 Z=0.98000000
ATOM  -2:X= 0.66666667 Y=0.00000000 Z=0.02000000
....

Any help will be highly appreciated.


		
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