[Wien] optimization - 2D materials

[Laurence Marks]

Obviously you cannot optimize "c", this is not meaningful. You will need to
vary a=b carefully by hand (not automated), use something like excel or
sheets to plot the energy and also varying the internal parameters (MSR1a
or perhaps PORT). Be careful in your choice of symmetry as some 2D
materials have rumples along c.

_____
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 Mon, Oct 12, 2020, 08:34 Brik Hamida <hmd.brik at gmail.com> wrote:

> Hi
>
> I m working on 2D material ( a=b and the vacuum is along z direction )
> Can you help me how I can optimize the structure?. I think  that is  not
> the same steps already used for  the bulk .thanks.
>
> best regards
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