[Wien] character plot, crystallography related and min_lapw

[Laurence Marks]

Concerning 2), I believe hexagonal is always the primitive cell, with the
caveat of rhombohedral cells.

Concerning 3), it is hard (impossible) to answer without more information.
It could be any of: a) too large RMTs, b) not enough iterations to converge
the forces, c) inappropriate convergence parameters, d) some other
incorrect parameters.

Note: normally MSR1a using run**_lapw -min is better than min_lapw.

_____
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


On Wed, Oct 10, 2018, 6:46 AM Lawal Mohammed <mohammedlawal08 at yahoo.com>
wrote:

> Dear Developers and Users,
>
> I need help on these three problems.
>
> 1) I tried to plot band character by editing case.insp as explained in the
> user guide, but band character for the selected orbital is not showing. I
> run a TiC example as test-case and it works fine, what could have been the
> problem?
>
> 2) I run Mg(OH)2 exercise (as contained in the workshop documents) for the
> optimization of positions. I noticed that the primitive cell and the
> conventional cell of the Mg(OH)2 is the same when viewed using xcrysden,
> is this always the case H lattice or there are some exceptions?
>
> 3) Please is this command *min_lapw -i 150 -p* *-NI *correct? I tried it
> for non spin polarized case, but the scf terminated at 40 circles with
> forces not converged. I already have previous scf converged for volume
> optimization.
>
> Thanks for your time, looking forward for help.
>
> With kind regards.
>
>
> *Lawal *
>
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