<div dir="ltr">Dear Gerhard & Laurence,<div><br></div><div> Thank you very much for your reply & suggestions. The structure was initially of Li2NiTiO4. The space group is Fm-3m. We have created a 1x1x1 supercell (with target lattice primitive) and then distributed Li, Ni & Ti with 2:1:1 ration at 4b site. 4a site contains oxygen. Then we have optimize the volume and force per atom of the structure sequentially & results in the present structure. The xrd generated by the present structure matches exactly with the experimental xrd of Li2NiTiO4. </div><div><br></div><div>However, we have shifted the mixing procedure from PORT to MSR1 and the simulation is converging well now. </div><div><br></div><div>with regards,</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jun 14, 2017 at 3:17 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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?<span class=""><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" target="_blank">http://www.numis.northwestern.<wbr>edu</a><br>Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" target="_blank">http://MURI4D.numis.<wbr>northwestern.edu</a><br>Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent" target="_blank">www.cfw.org/100-percent</a><br>Co-Editor, Acta Cryst A<br> </div></span><div class="gmail_extra" dir="auto"><br><div class="gmail_quote"><span class="">On Jun 14, 2017 04:24, "Fecher, Gerhard" <<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>> wrote:<br type="attribution"></span><blockquote class="m_-668538337074141578quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">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></span><div class="m_-668538337074141578quoted-text"><br>
<br><span class="">
--<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>
</span></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.northweste<wbr>rn.edu</a>><span class=""><br>
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<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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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px">Dr. Shamik Chakrabarti<br>Post Doctoral Research Associate</div><div style="font-size:12.8px">Dept. of Condensed Matter Physics and Material Science</div><div style="font-size:12.8px">S N Bose National Centre for Basic Sciences<br>Kolkata-700098<br>INDIA</div></div></div></div></div></div>
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