[Smeagol-discuss] Convergence with tPA lead

[Lianheng Tong]

Hi all,

I have been trying to do a calculation involving benzene sandwiched  
between two tPA leads.  However, I failed to get any convergence with  
DZP or DZ basis set.  The static calculations in SIESTA does  
converge... I read about the convergence issue with carbon based  
leads in the previous posts,  but I am not sure if this is not just  
simply due to my mistakes in input parameters.

Could anyone check whether I have done something stupid or not?   
Thank you very much in advance.

I have attached the input, output and CHR files for my calculations.

Regards,

Lianheng


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