<div dir="auto"><div>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.</div><div dir="auto"><br></div><div dir="auto">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?<br><br><div data-smartmail="gmail_signature" dir="auto">---<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent">www.cfw.org/100-percent</a><br>Co-Editor, Acta Cryst A<br>    </div><div class="gmail_extra" dir="auto"><br><div class="gmail_quote">On Jun 14, 2017 04:24, "Fecher, Gerhard" <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Indeed, your compound is also metallic already with PBE, this you did not tell when I asked about PBE.<br>
Also, the PBE does not result in a ferromagnetic state, I guess ?<br>
<br><div class="quoted-text"><br>
<br>
--<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought", Albert Szent-Gyorgi<br>
</div><a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">htt<wbr>p://www.numis.northwestern.edu</a><wbr>> ; Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">MURI4D.numis.northwestern.edu</a><<a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank"><wbr>http://MURI4D.numis.<wbr>northwestern.edu</a>><br>
<div class="quoted-text">Partner of the CFW 100% program for gender equity, <a href="http://www.cfw.org/100-percent" rel="noreferrer" target="_blank">www.cfw.org/100-percent</a><br>
</div>Co-Editor<<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2DpercentCo-2DEditor&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hVMx69YdajPqFsAKbZldQKNq1nDmQBE8CgU-v0CQo5U&s=NUGr_eEOBYEZLyNKtmMDyQwilMYzaQglbqM-lOFDkzo&e=" rel="noreferrer" target="_blank">https://urldefense.<wbr>proofpoint.com/v2/url?u=http-<wbr>3A__www.cfw.org_100-<wbr>2DpercentCo-2DEditor&d=DwICAg&<wbr>c=<wbr>yHlS04HhBraes5BQ9ueu5zKhE7rtNX<wbr>t_d012z2PA6ws&r=U_<wbr>T4PL6jwANfAy4rnxTj8IUxm818jnvq<wbr>KFdqWLwmqg0&m=<wbr>hVMx69YdajPqFsAKbZldQKNq1nDmQB<wbr>E8CgU-v0CQo5U&s=NUGr_<wbr>eEOBYEZLyNKtmMDyQwilMYzaQglbqM<wbr>-lOFDkzo&e=</a> >, Acta Cryst A<br>
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<div class="quoted-text"><br>
<br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Post Doctoral Research Associate<br>
Dept. of Condensed Matter Physics and  Material Science<br>
S N Bose National Centre for Basic Sciences<br>
Kolkata-700098<br>
INDIA<br>
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</blockquote></div><br></div></div></div>