Dear L. F. Huang, Thank you for your reply. I will follow your instruction to execute projwfc.x and see the result.
Best wishes! Weyl Fang, fwshuchao111 at gmail.com 2010-06-09 Message: 1 Date: Tue, 08 Jun 2010 19:29:19 +0800 From: " lfhuang " <[email protected]> Subject: Re: [Pw_forum] the charge of the individual atom To: " pw_forum " <pw_forum at pwscf.org> Message-ID: <20100608112919.9766.qmail at ms.hfcas.ac.cn> Content-Type: text/plain; charset="utf-8" Dear W. Fang: You can run the excutable "projwfc.x" to get the charge of an individual atom. Note: it is not the Mulliken population analysis, but the Lowdin population analysis. The former takes accounts the overlaps between orbitals, while the latter not and a spilling factor is used to judge the contribution of the omitting term. Despite this difference, these two population analyses can both precisely tell the physics behind in vast cases. You can read the INPUT file for the "projwfc.x" and the text on the head of projwfc.f90 for details. Best Wishes! Yours Sincerely L. F. Huang > Weyl Fang wrote: > I want to know the charge of the individual atom in the system. Can I get the > charge value like mulliken charge? >If I can, How can i get the value? ------ ====================================================================== 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/20100609/07519a28/attachment.htm
