Make sure the Na sphere is not too big ! Eventually, use the same sphere
as for Nb. Otherwise use "defaults".
Such simple system should converge very easily.
jadhikari at clarku.edu schrieb:
> Dear Wien2k users,
>
> Thank you very much for the suggestion for my question on ionic versus
> covalent
Dear Wien2k users,
Thank you very much for the suggestion for my question on ionic versus
covalent systems.
I have tried with mixing parameter of 0.1 most of the time and changed it
to 0.05 or 0.2 or 0.25 or 0.4 when things do not work. As for example,
NaNbO3-
1. Most of the time I get ghost ban
Dear Subin,
You can change the parameter in case.inm from the default 0.40 to 0.01, as
suggested by the user's guide. This works for spinel ferrites.
Good Luck,
Xu Zuo
On Fri, Mar 14, 2008 at 6:08 AM, wrote:
> Dear Wien2k users,
>
> I did calculations of compounds containing "Calcium ions" a
Not 0.01, change to 0.1 -- 0.4 is too large anyway in most cases.
On Sat, Mar 15, 2008 at 7:28 PM, Xu Zuo wrote:
> Dear Subin,
>
> You can change the parameter in case.inm from the default 0.40 to 0.01, as
> suggested by the user's guide. This works for spinel ferrites.
>
> Good Luck,
>
> Xu Zuo
Dear Subin Adhikari,
Just a general idea: more the system is ionic more the dispersion of the
band structure will be flat.
In some cases the flat character of the band structure may lead to
mixing problems due to charge oscillations from one cycle to another.
Usually one solution when you are fa
Dear Wien2k users,
I did calculations of compounds containing "Calcium ions" and it was
extremely tough to get the converged results. The calculations of similar
compounds, replacing Calcium with "Lead ions" was extremely easy and of
course superbly fast. All that was done was "Ca" replacex with "
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