[Wien] ROTDEF - Error

[Temuujin Bayaraa]

Thank Dr. Peter Plaha,

It is the structure i would like to simulate and is it possible to do
with Wien2k?
 or i can just simulate 1 thin slab with vacuum?


And i ran x lapw1-band -p to plot band structure of 2x2x2 supercell
but it is taking long time, it is been a week since i started it. Is
it usually like this?

Temuujin




Everything what can go wrong is wrong.


Did you "look" at your structure (xcrysden)? It shows 5 thin slabs with 5
vacuum regions between them ??? Is this the model you want to simulate ? Then:
You cannot simply ignore all previous steps (and their error messages).

x nn     complains about overlapping spheres and gives warnings:
         WARNING: ityp not equal. PLEASE CHECK outputnn-file
         WARNING: ityp not equal. PLEASE CHECK outputnn-file

x sgroup    would reduce the structure (most likely to ONE slab+vacuum)

x symmetry:  look into case.outputs: There are lots of error messages ..

You ignored everything until dstart finally stops .....

On 04/01/2015 09:10 AM, bayarr temuujin wrote:

Hello Wien2k users,

I am trying to calculate thin film supercell but i ran into dstart
problem. The problem:
Error in DSTART
  'ROTDEF' - no symmetry operation found.
  'ROTDEF' - for jatom, index   1   2
  'ROTDEF' - atomposition of jatom   0.0000000   0.2500000   0.0731879
  'ROTDEF' - atomposition of index   0.0000000   0.7500000   0.0104554

I am attaching structure file. In my opinion structure seems good and x
symmetry showed no error but here it says no symmetry operation found.
I hope i will get positive answers
Temuujin Bayaraa
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