<div dir="ltr"><div><div><div>Dear Gerhard,<br><br></div> You are right. The system can be written as (Li0.5Ti0.25Ni0.25)O.<br><br></div>However, my mbj simulation is converged with MSR1 mixing in 221 cycles. And the DOS has come as metallic in this case too. Now, I may try -eece also. So far, in GGA, GGA+U and in mbj the DOS has come as metallic. However, if the structure is wrong it will not give the correct DOS in any case. Although, the xrd is matched with experimental one, there is an issue of longer Ti-O bond. I have to see how can I get the correct structure.<br><br></div><div>Any suggestion in this regard will be helpful for us.<br><br></div><div>with regards,<br></div><div><br></div>with regards,<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jun 14, 2017 at 8:00 PM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Interesting approach<br>
as in Li2NiTiO4 the Li, Ni, and Ti atoms are randomly distributed on the 4a site with oxygen on 4b of the NaCl lattice<br>
therefore one better should write (Li0.5Ti0.25Ni0.25)O<br>
<span class=""><br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
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Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von shamik chakrabarti [<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>]<br>
</span>Gesendet: Mittwoch, 14. Juni 2017 15:39<br>
<span class="">An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Convergence problem in mbj potential calculation<br>
<br>
</span><span class="">Dear Gerhard & Laurence,<br>
<br>
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.<br>
<br>
However, we have shifted the mixing procedure from PORT to MSR1 and the simulation is converging well now.<br>
<br>
with regards,<br>
<br>
<br>
</span><span class="">On Wed, Jun 14, 2017 at 3:17 PM, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a><<wbr>mailto:<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.<wbr>edu</a>>> wrote:<br>
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.<br>
<br>
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>
---<br>
Professor Laurence Marks<br>
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On Jun 14, 2017 04:24, "Fecher, Gerhard" <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fe<wbr>cher@uni-mainz.de</a>>> wrote:<br>
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>
<br>
<br>
--<br>
Professor Laurence Marks<br>
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Post Doctoral Research Associate<br>
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S N Bose National Centre for Basic Sciences<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <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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