[Pw_forum] about PWCOND
yunpengwang at live.com
Thu Feb 23 06:27:39 CET 2012
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?
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
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.
In my opinion, effective potential is not self-consistently obtained.
2. Is PWCOND applicable to finite-voltage case? In my opinion, it can not.
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