[Wien] ROTDEF revisited

[Jorissen Kevin]

Please send the full struct file.
It is easier for you to post the sym ops than it is for me to go look them up in some book.
 
Please also mention dstart's output.  Rotdef will tell for which pair of atoms it sees a problem.
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Igor Mazin
Verzonden: vr 17-12-2004 1:12
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] ROTDEF revisited



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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