[Wien] Convergence problem in mbj potential calculation

[shamik chakrabarti]

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>
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> 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
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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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