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 <[email protected]>: > 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 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
