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....@gmail.com
<mailto:ashwani....@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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