[Wien] Convergence problem in mbj potential calculation

Thu Jun 15 07:12:00 CEST 2017

Dear Gerhard,

                You are right. The system can be written as
(Li0.5Ti0.25Ni0.25)O.

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.

Any suggestion in this regard will be helpful for us.

with regards,

with regards,

On Wed, Jun 14, 2017 at 8:00 PM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> Interesting approach
> as in Li2NiTiO4 the Li, Ni, and Ti atoms are randomly distributed on the
> 4a site with oxygen on 4b of the NaCl lattice
> therefore one better should write (Li0.5Ti0.25Ni0.25)O
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik
> chakrabarti [shamikphy at gmail.com]
> Gesendet: Mittwoch, 14. Juni 2017 15:39
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>
> Dear Gerhard & Laurence,
>
>                                     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.
>
> However, we have shifted the mixing procedure from PORT to MSR1 and the
> simulation is converging well now.
>
> with regards,
>
>
> On Wed, Jun 14, 2017 at 3:17 PM, Laurence Marks <L-marks at northwestern.edu<
> mailto:L-marks at northwestern.edu>> wrote:
> 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
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
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>
>
> On Jun 14, 2017 04:24, "Fecher, Gerhard" <fecher at uni-mainz.de<mailto:fe
> cher 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><
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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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> --
> 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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-- 
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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