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 <[email protected] > 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 <[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 -- 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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