[Pw_forum] Projections of quantum number

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Thu Dec 8 17:21:23 CET 2016

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.

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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