[Pw_forum] Projections of quantum number

[Jiantuo Gan]

Dear Giuseppe,

Thanks for the reply.
I am not quite sure about the projection between the initial guess
and wavefunction.
What is actually being projected here and what is initial guess, a general
one or?

Thanks!
/Jiantuo

On 9 December 2016 at 00:21, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it
> wrote:

>
> Dear Jiantuo Gan
> Please try to post a more specific question. What do you need to
> project? Kohn-Sham orbitals on some atom-centered basis set (e.g.,
> Lowdin)? Kohn-Sham orbitals in real space (|psi|^2)? At a given
> k-point (gamma, ...)?
>
> > I am programming for Perovskite materials, which has usually a
> CH3NH3PbCl3
> > chemical structure.
>
> This is barely relevant. When you ask questions to this forum you are
> generally expected to know the chemical and/or physical properties of
> the system you investigate better than all the other fellows. You may
> find here practical solutions to delimited problems (I've done this,
> how can I calculate/extract/improve/correct that?), but you should
> provide a larger amount of details (input files, relevant parts of
> output files, ...)
> It is impossible to help you if your questions are so vague.
> HTH
> Giuseppe
>
> Quoting Jiantuo Gan <jiantuo.gan.691 at gmail.com>:
>
> > Hi,
> >
> > I am programming for Perovskite materials, which has usually a
> CH3NH3PbCl3
> > chemical structure.
> > I am having a problem with projection of orbitals.
> >
> > Can anyone please tell how I should prepare programme for projection for
> > this complicated structure. Or please anyone put projection of orbitals
> in
> > a simple way. What is the essence here? Thanks a lot!
> > --
> > Yours sincerely,
> > J. Gan
> >
> > PhD Thin Film Solar Cells, University of Oslo 2012-2015
> > MSc Nanoscience, Lund University 2010-2012
> > BSc Materials Physics Hebei University of Technology 2006-2010
> > Tel: +47 96855568
> > Linked in:http://se.linkedin.com/pub/jiantuo-gan/31/960/454
>
>
> --
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>     Giuseppe Mattioli
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-- 
Yours sincerely,
J. Gan

PhD Thin Film Solar Cells, University of Oslo 2012-2015
MSc Nanoscience, Lund University 2010-2012
BSc Materials Physics Hebei University of Technology 2006-2010
Tel: +47 96855568
Linked in:http://se.linkedin.com/pub/jiantuo-gan/31/960/454
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