Dear prof. P. Giannozzi: Thank you for your attention! Maybe I have mistaken the meaning of the word "specific". I will rewritten my question (or my confusion) below: |psi|^2 usually denotes the modulus of the wavefucntion, but from the code projwfc.f90, there is ...... proj(nwfc,ibnd,ik)=ABS(proj0(nwfc,ibnd))**2 ...... DO nwfc = 1, natomwfc psum = psum + proj (nwfc, ibnd, ik) END DO WRITE( stdout, '(4x,"|psi|^2 = ",f5.3)') psum ......
does this mean that |psi|^2 just denote the sum over the moduluses of the weighted atomic orbitals, and the overlaps between atomic orbitals are not accounted? So |psi|^2 is not the modulus of the KS orbital, am I right? Thanks for your time and attention! Best Wishes! Yours Sincerely L.F.Huang > From: Paolo Giannozzi > Subject: Re: [Pw_forum] one question on |psi|^2 > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Mar 24, 2010, at 17:18 , lfhuang wrote: > > > Maybe the questions on the calculations of Lowdin charge and PDOS > > have been proposed so many times, but my question is somewhat specific > > > > > I find it obscure, not specific > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 ------ ====================================================================== L.F.Huang(???) DFT and phonon physics ====================================================================== Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) ====================================================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100325/db66ea61/attachment.htm