[Wien] Re : Supercell problem of Al2O3

[swati chaudhury]

Hi Micheal & all Wien users,
Thanks for your suggestion and sorry for late response.
Now struct file and space group both are o.k. Supercell (with vacuum slab) is also generated nicely in Wien2k.
  But a new problem arises in scf calculation for supercell (ROTDEF error in dstart).Then I have tried to do a simple scf calculation using your structure file.I have faced following problems in init_lapw:
Error message in case.outputs file:
The(multiplicity of this atom)*(number of point group operations)is NOT=  (number of space group operations).
 Further continuing the calculation:
 dstart ROTDEF-error
(2)Error massage:
 dstart.error
 ROTDEF:     No symmetry operation found.
 ROTDEF:     for jatom and index 1 2
 ROTDEF:    atomposition of jatom  0.6666667  0.3333333   0.18525333
 ROTDEF:    atomposition of index  0.0000000  0.0000000   0.85192000
Please suggest me.
Swati
   
   
   
   
  Michael Fischer <dommiguel at gmx.de> wrote:
  Hello,

you still have a problem, because you did not complete apply the 
correction. Taking eg. the position
(0.30625 0 0.75)
The translations
(2/3,1/3,1/3) +
(1/3,2/3,2/3) +
should lead to:
0.97291667 0.33333333 0.08333333
0.63598333 0.66666667 0.41666667
The corresponding positions you calculated are:
X= 0.97291000 (!) Y=0.33333333 Z=0.08333333
X= 0.63958000 (!) Y=0.66666667 Z=0.41666667
Briefly speaking, you only corrected some of the positions (those where 
the need for correction is obvious), but not all of them!
I have attached a corrected Struct-File and the corresponding output of 
sgroup, arriving in space group 167. Note that I did not adjust the 
RMTs, but used default values.

Greetings
Michael_______________________________________________
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