[Wien] Convergence problem in mbj potential calculation

[Laurence Marks]

I have said this before, but it is worth repeating: the most common reason
a calculation does not converge is because the structure/model is
unphysical/unchemical. Your Ti-O bonds are too long, the structure is
"obviously" wrong.

Scientific rigor is not optional. What is the R-factor? Are the temperature
factors sane? Is there an independent​ measurement of the composition, e.g.
ICP? Have you measured that it is FM?

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
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On Jun 14, 2017 04:24, "Fecher, Gerhard" <fecher at uni-mainz.de> wrote:

Indeed, your compound is also metallic already with PBE, this you did not
tell when I asked about PBE.
Also, the PBE does not result in a ferromagnetic state, I guess ?



--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu> ; Corrosion
in 4D: MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu>
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--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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