[Pw_forum] questions about PWCOND

[TRINITE Virginie]

Dear Alexander

Thanks for your reply.
Your are right, it was just that no enough digit was print out.
Now I obtain 11.6 e-7 transmission and you publish 11.82 e-7, this seems correct to me.

Best regards

Virginie

De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Alex Smogunov
Envoyé : mardi 19 avril 2011 11:14
À : PWSCF Forum
Objet : Re: [Pw_forum] questions about PWCOND

Dear Virginie.

2011/4/18 TRINITE Virginie <virginie.trinite at thalesgroup.com<mailto:virginie.trinite at thalesgroup.com>>
Dear all,
I try to use PWCOND, and I have two questions:
>In which units are the boundary in the input file (bdl, bds, bdr)?


  They are in alat units.

>I have run the two examples 12 and 22 without problem and found results in agreement with the publications but when
I try a more heavy system, I obtain zero conductance.
The example that I have used, is the Magnetic Tunnel Junction given in Alexandre Smogounov's home page.
The program finished normally without error or complain but all the transmission are nearly zero.
I didn't check any convergence, because I want only to test the program. Did I miss something?


  I think it is normal since here you have a tunneling through an insulating spacer and TMR effects.
 The conductances should get larger if you decrease the number of isolating layers.

All the best,
Alexander
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