[Wien] ROTDEF - Error

[Temuujin Bayaraa]

Ok. Thank you very much. I think i understand it now.

On Thu, Apr 2, 2015 at 3:14 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> -----------------------------------------
> _______________________________________________
> Wien mailing list
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>
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