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<DIV>Dear L. F. Huang,</DIV>
<DIV> </DIV>
<DIV>Thank you for your reply. I will follow your instruction to execute
projwfc.x and see the result.</DIV>
<DIV> </DIV>
<DIV>Best wishes!</DIV>
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<DIV><!--AID_FROMNAME_BEGIN-->Weyl Fang<!--AID_FROMNAME_END-->, <A
href="mailto:<!--AID_FROMADDRESS_BEGIN-->fwshuchao111@gmail.com<!--AID_FROMADDRESS_END-->"><!--AID_FROMADDRESS_BEGIN-->fwshuchao111@gmail.com<!--AID_FROMADDRESS_END--></A></DIV>
<DIV>2010-06-09 </DIV>
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<DIV
style="LINE-HEIGHT: normal; FONT-VARIANT: normal; FONT-STYLE: normal; FONT-SIZE: 9pt; FONT-WEIGHT: normal">Message:
1<BR>Date: Tue, 08 Jun 2010 19:29:19 +0800<BR>From: " lfhuang " <<A
href="mailto: lfhuang@theory.issp.ac.cn">lfhuang@theory.issp.ac.cn</A>><BR>Subject:
Re: [Pw_forum] the charge of the individual atom<BR>To: " pw_forum " <<A
href="mailto: pw_forum@pwscf.org">pw_forum@pwscf.org</A>><BR>Message-ID:
<<A
href="mailto: 20100608112919.9766.qmail@ms.hfcas.ac.cn">20100608112919.9766.qmail@ms.hfcas.ac.cn</A>><BR>Content-Type:
text/plain; charset="utf-8"<BR><BR>Dear W.
Fang:<BR> 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.<BR> You can read the INPUT file for the "projwfc.x"
and the text on the head of projwfc.f90 for details.<BR><BR>Best
Wishes!<BR><BR>Yours Sincerely<BR>L. F. Huang<BR> <BR>> Weyl Fang
wrote:<BR>> I want to know the charge of the individual atom in the system.
Can I get the charge value like mulliken charge? <BR>>If I can, How can i
get the
value?<BR><BR>------<BR>======================================================================<BR>L.F.Huang(???)
DFT and phonon
physics<BR>======================================================================<BR>Add:
Research Laboratory for Computational Materials Sciences,<BR>Instutue of Solid
State Physics,the Chinese Academy of Sciences,<BR>P.O.Box 1129, Hefei 230031,
P.R.China<BR>Tel: 86-551-5591464-328(office)<BR>Fax: 86-551-5591434<BR>Web: <A
href="http://theory.issp.ac.cn">http://theory.issp.ac.cn</A> (website of our
theory group)<BR><A href="http://www.issp.ac.cn">http://www.issp.ac.cn</A>
(website of our
institute)<BR>======================================================================<BR></DIV></BLOCKQUOTE></BODY></HTML>