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<DIV>Dear Alex:</DIV>
<DIV> </DIV>
<DIV>Following the pwcond examples in QE-4.3.2, I calculated the complex bands
for 1D aluminum wire and I got the band.re and band.im output files. Because
k_x,k_y = 0 is given in input file, so the first column in band.re is the real
k_z. But for the first column in band.im, I cannot understand what is the
meaning. Any clue?</DIV>
<DIV> </DIV>
<DIV>best wishes,</DIV>
<DIV>Yun-Peng</DIV>
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<DIV style="font-color: black"><B>From:</B> <A title=asmogunov@gmail.com
href="mailto:asmogunov@gmail.com">Alex Smogunov</A> </DIV>
<DIV><B>Sent:</B> Wednesday, February 22, 2012 9:45 PM</DIV>
<DIV><B>To:</B> <A title=yunpengwang@live.com
href="mailto:yunpengwang@live.com">Yunpeng Wang</A> </DIV>
<DIV><B>Cc:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">Forum PWSCF</A> ; <A
title=alexander.smogunov@cea.fr
href="mailto:alexander.smogunov@cea.fr">alexander.smogunov@cea.fr</A> </DIV>
<DIV><B>Subject:</B> Re: [Pw_forum] about PWCOND</DIV></DIV></DIV>
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style="FONT-STYLE: normal; DISPLAY: inline; FONT-FAMILY: 'Calibri'; COLOR: #000000; FONT-SIZE: small; FONT-WEIGHT: normal; TEXT-DECORATION: none">Dear
Yun-Peng.<BR><BR>
<DIV class=gmail_quote>Le 21 février 2012 14:46, Yunpeng Wang <SPAN
dir=ltr><<A
href="mailto:yunpengwang@live.com">yunpengwang@live.com</A>></SPAN> a écrit
:<BR>
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<DIV>
<DIV dir=ltr>PWscf authors and users:
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<DIV>I want to find answers to the following questions about PWCOND because I
am new PWCOND user.</DIV>
<DIV> </DIV>
<DIV>1. Does nonequilibrium Greens function employed in PWCOND?
</DIV></DIV></DIV></BLOCKQUOTE>
<DIV><BR>PWCOND does not use NEGFs it calculates directly the scattering states
<BR>in real space.<BR> </DIV>
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<DIV>Or, the effective potential in scattering region is self-consistently
obtained or from <BR></DIV></DIV></DIV></BLOCKQUOTE>
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class=gmail_quote>
<DIV>
<DIV dir=ltr>
<DIV>the effective potential from scattering region SCF calculation?
</DIV></DIV></DIV></BLOCKQUOTE>
<DIV><BR>It should be run after PW calculations, so it uses the SCF potential of
the leads and the scattering region at equilibrium. It is therefore zero bias
approach, no finite voltage is implemented yet.<BR><BR>best regards,
<BR>Alexander<BR><BR> </DIV>
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<DIV>In my opinion, effective potential is not self-consistently
obtained.</DIV>
<DIV>2. Is PWCOND applicable to finite-voltage case? In my opinion, it can
not.</DIV>
<DIV> </DIV>
<DIV>best wishes,</DIV>
<DIV>Yun-Peng</DIV></DIV></DIV><BR>_______________________________________________<BR>Pw_forum
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