[Pw_forum] about PWCOND

Peter Wang yunpengwang at live.com
Thu Feb 23 06:27:39 CET 2012

Dear Alex:

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?

best wishes,

From: Alex Smogunov 
Sent: Wednesday, February 22, 2012 9:45 PM
To: Yunpeng Wang 
Cc: Forum PWSCF ; alexander.smogunov at cea.fr 
Subject: Re: [Pw_forum] about PWCOND

Dear Yun-Peng.

Le 21 février 2012 14:46, Yunpeng Wang <yunpengwang at live.com> a écrit :

  PWscf authors and users: 

  I want to find answers to the following questions about PWCOND because I am new PWCOND user.

  1. Does nonequilibrium Greens function employed in PWCOND? 

PWCOND does not use NEGFs it calculates directly the scattering states 
in real space.
  Or, the effective potential in scattering region is self-consistently obtained or from 

  the effective potential from scattering region SCF calculation? 

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.

best regards, 

  In my opinion, effective potential is not self-consistently obtained.
  2. Is PWCOND applicable to finite-voltage case? In my opinion, it can not.

  best wishes,

  Pw_forum mailing list
  Pw_forum at pwscf.org

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