[Wien] Wien2k18.2_Exercises not repeatable

[Peter Blaha]

There are different things ....

The EFG of In is extremely sensitive to structure, k-mesh and 
computational details. Unless you can use exactly the same details as in 
this example, you may get different results.

On the other hand, the Ti-d density or difference density plot MUST look 
like in the documents, or you are doing something very wrong when 
producing the plot.


Am 14.11.2018 um 06:36 schrieb Ashwani Kumar:
> Hi,
> i am working with wien2k exercises (downloaded from wien2k websites) 
> before i proceed with my problem of interest (SrTiO3) to be comfirtable 
> with flags and options available in the code. I have observed the 
> wien2k18.2 results are not exactly same as mentioned in wien exercise ppt.
> Recently i was practising to find out EFG of Indium ("EFG switch" 
> document from WIEN2K website, by Dr. Cottenier). When analysed case.scf 
> for EFG, it was found to be double of that reported in the document. 
> Some values in case.scf file are also different from the values 
> mentioned in document.
> Observed same problem earlier for TiN example (from wien exercises),  i 
> was not getting the same Ti-d plot / difference density plot despite 
> having same DOS (same as mentioned in exercise ppt ).
> 
> There is constant warning appearing in every calculation " singalling 
> error : IEEE ......"
> 
> I will try to repeat some of the examples at wien2k17 version but please 
> help me to understand what could have gone wrong in the calculation.
> 
> thanks and regards.
> A. Kumar
> 
> On Tue, Oct 30, 2018 at 12:09 AM Ashwani Kumar <ashwani.ism at gmail.com 
> <mailto:ashwani.ism at gmail.com>> wrote:
> 
>     Hi,
>     I was working with Wien2k exercise of TiN. I already mentioned in
>     previous thread that there are some changes which was observed in
>     analysis of the SCF files (Please see the attached file :exercise
>     TiN, comparison with the wien exercise ppt). But when DOS are
>     plotted , they seemed tto be exactly same (attached file : TiN
>     exer2, TiN exer3). Is this seems to be ok .
>     I tried to re-produce Ti-d band countour plot as shown in wien
>     exercise ppt but could not produce it. May be i am not getting the
>     right answer.
>     Your help will be highly appreciated.
> 
>     thanks ,
>     Ashwani kumar
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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