[Wien] Fwd: Wien2k18.2_Exercises not repeatable

Ashwani Kumar ashwani.ism at gmail.com
Wed Nov 14 08:15:22 CET 2018


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
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