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<div>Dear prof. P. Giannozzi:
<BR>
Thank you for your attention!
<BR>
Maybe I have mistaken the meaning of the word "specific". I will rewritten my question (or my confusion) below:
<BR>
|psi|^2 usually denotes the modulus of the wavefucntion, but from the code projwfc.f90, there is
<BR>
......
<BR>
proj(nwfc,ibnd,ik)=ABS(proj0(nwfc,ibnd))**2
<BR>
......
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DO nwfc = 1, natomwfc
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psum = psum + proj (nwfc, ibnd, ik)
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END DO
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WRITE( stdout, '(4x,"|psi|^2 = ",f5.3)') psum
<BR>
......
<BR>
<BR>
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?
<BR>
<BR>
Thanks for your time and attention!
<BR>
Best Wishes!
<BR>
<BR>
Yours Sincerely
<BR>
L.F.Huang
<BR>
<BR>
</FONT><FONT color=#444444>> From: Paolo Giannozzi
<BR>
</FONT><FONT color=#444444>> Subject: Re: [Pw_forum] one question on |psi|^2
<BR>
</FONT><FONT color=#444444>> To: PWSCF Forum
<BR>
</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>> Content-Type: text/plain; charset=US-ASCII; format=flowed
<BR>
</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> On Mar 24, 2010, at 17:18 , lfhuang wrote:
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Maybe the questions on the calculations of Lowdin charge and PDOS
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> have been proposed so many times, but my question is somewhat specific
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</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> >
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> I find it obscure, not specific
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</FONT><FONT color=#444444>> ---
<BR>
</FONT><FONT color=#444444>> Paolo Giannozzi, Dept of Physics, University of Udine
<BR>
</FONT><FONT color=#444444>> via delle Scienze 208, 33100 Udine, Italy
<BR>
</FONT><FONT color=#444444>> Phone +39-0432-558216, fax +39-0432-558222
<BR>
<BR>
<BR>
------
<BR>
======================================================================
<BR>
L.F.Huang(黄良锋) 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
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Tel: 86-551-5591464-328(office)
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Fax: 86-551-5591434
<BR>
Web: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our theory group)
<BR>
<A href=http://www.issp.ac.cn target=_blank>http://www.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our institute)
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======================================================================
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