[Wien] ROTDEF - Error

[Peter Blaha]

> 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?

Did you look at this structure ?  Do you think it makes sense ? Do you think one
can prepare experimentally a system of 5 slabs of 3 or 4 atomic layers, separated by some small vacuum ?

In addition, you just repeated this thin slab 5 times, so there is no new information
as compared to a single slab.
Much more sense would be to make the slab thicker (more atomic layers and only have
one vacuum).

And yes, you can simulate it by making the atoms in the 5 slabs inequivalent (label them
with  1,2,3...), but your question is something like "can I go on my hands instead on my feet
from A to B". Yes you can, when your efforts are large enough ....


> 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?

This is again a question I do not understand. You should have done an scf calculation
first. From the info in case.dayfile you should know very well how long the lapw1 step
took and you should know how many k-points you had.
Now check your case.klist_band file for the number of k-points and then you should know
how long such a calculation would last. We don't have this information, but yes:

if one scf cycle with only 1 k-point took 12 h, a bandstructure with 100 k-points will take 50 days.


>
> 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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-- 
-----------------------------------------
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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