[Smeagol-discuss] transmission coefficient error

[Garcia-Suarez, Victor]

Dear Prakash,

I have also simulated different polyynes between gold leads and I obtained results that agreed with the Transiesta results, so I think something is wrong in your calculation. At first glance, I can see you use only 4 k-points along the z direction in the bulktransport file. This number should be much higher, around 50 or more. Try it and see if the results improve.

Victor

-------------------------------------------------------------
 Dr. Victor Manuel Garcia Suarez
 Research Assistant   | Tlf: 0044 - (0)1524 593 995
 Physics Department   | Fax: 0044 - (0)1524 844 037
 Lancaster University | e-m: v.garcia-suarez at lancaster.ac.uk
                      |      victor at condmat.uniovi.es
 Lancaster LA1 4YB    |      
 United Kingdom       |
 www: http://condmat.uniovi.es/victor
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-----Original Message-----
From: smeagol-discuss-bounces at lists.tchpc.tcd.ie on behalf of prakash parida
Sent: Tue 4/15/2008 22:52
To: smeagol-discuss at lists.tchpc.tcd.ie
Subject: [Smeagol-discuss] transmission coefficient error
 
Dear Smeagol user,
                                  I calculated Transmission coefficient for
the system Au/S-hexayne-S/Au  starting with  SIESTA converged DM. The
program  terminated successfully
   with convergence, but  the Transmission coefficient   is not matching
properly with that of TranSIESTA  calculation ( Ref..Ref. PRL 98, 116801
(2007).
 I am attaching the required input files and  the Plots for Transmission
coefficients.
Please,could any body give some suggestion  ?

-- 
cheers

PRAKASH PARIDA
JNCASR,BANGALORE,INDIA
prakashp at jncasr.ac.in

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