[Smeagol-discuss] Problems in charge and convergence

[Wei Fan]

Dear  All,

I am new to smeagol and I found two questions in my calculations after
carefully looking through the previous posts.

1) In my calculations, the zero bias charges converged to 194.02 when it is
194.00 in the first scf step. I am not sure if it's acceptable. However, the
weird thing is that the converged charge gets bigger when bias is larger,
194.03 when bias=0.1V, 194.037 when bias=0.2V,  194.044 when bias=0.3V......
Does it make sense or is there something wrong?  Btw, The system consists
of  two wire Al leads along 111 with a 1,4-benzene-dithiolate in the
center.  The system is recognized as a Chain in siesta.

2) Generally, I can't get converged densities when bias is above 1 volt with
a 10-4 tolerance. The charge difference in those biases with zero bias is
more than 0.1.  Is there something responsible for this?

Any help will be appreciated!

Thanks
Wei
-- 
Wei Fan
Room 332, Main Building
Nano-Organic Photoelectronic Laboratory
Technical Institute of Physics and Chemistry
Beijing, China, 100101
Tel: +86-13811270970
+86-10-82680161
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