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joyce79928

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注册: 2013-11-24
专业: 材料冶金过程工程

[求助] siesta & transiesta model question

I want to relax the structure for transiesta calculation
I have seen some transiesta example and discover that electrode are not continuous in PBC.
they are independent between another electrode in next PBC.
but is it OK for a continuous electrode?(like the picture attached, the top four atoms is scatter region)

furthermore,
the model include five layers of 111 Al surface as electrode(12 atoms each layer, like the file attached)
after relaxation, I will do the electrode calculation using transiesta
the electrode calculation I include 3 layer of 111 Al material (3 layers for a 111 direction unit cell, totally 36 atoms)
then when I do the scatter region calculation, should I need to set TS.NumUsedAtomsLeft = TS.NumUsedAtomsLeft= 27?
is this setting correct? and TS.BuerAtomsLeft=14=TS.BuerAtomsRight? ( five layers of 111 Al=60 atoms minus 36 atoms equals 14)

one more question
I have seen the example of siesta
http://dipc.ehu.es/frederiksen/tstutorial/index.php/AuH2-example
the electrode they use only have 4 atoms (for each side)
but the Au atoms they used in scatter region calculation have 11 atoms for each side.
they set TS.NumUsedAtomsLeft =4 because they only calculate 4 atoms in electrode calculation.
how about the rest 7 Au atoms in electrode?
should they set the rest 7 Au atoms in TS.BufferAtomsLeft?
But they didn't set this flag.
what happens here?

Thank you!

2014-08-07_151602.png

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