[Wien] Move origin of supercell

[Peter Blaha]

After x supercell you must "modify"  the resulting struct file.
Possible modifications depend on the purpose of your supercell 
calculations, eg. replace/remove an atom (or "mark" one with labelling 
an atom as eg. "Ti1", eventually after "splitting" equivalent 
positions); or displace some atoms,  .....

You cannot do a supercell calculation without modifications, i.e. 
reducing the symmetry. I bet, sgroup would have reduced your structure 
back to the original one.





Dear Wien2k users!
I have generated a 2x2x2 supercell from a hexagonal lattice. Upon 
initializing the calculation and after "copy struct_st" I get a warning
"You must move the origin (see file *.outputs)"
In the outputs file (given below) I fing that "PGBSYM: SPACE GROUP 
CONTAINS INVERSION
         BUT ATOMS SHOULD BE SHIFTED BY   2.51292470   1.45083775 
12.96923800"

There are also some errors to be found further down the file. E.g. :

"---------- ERROR ------------------

   The (multiplicity of this atom)*(number of pointgroup-operations) is NOT

   = (number of spacegroup-operations)

  MULT: 16  ISYM: 12  NSYM 24

  Check your struct file with      sgroup -wien case.struct
-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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