QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on January 16, 2010, 02:30

Title: Quesqion about one example in tutorial .
Post by: fangyongxinxi on January 16, 2010, 02:30

Dear Sir,
      On this webpage http://www.quantumwise.com/tutorials,
we see an example 'Electron transport through monovalent atomic wires' . On this last page of this tutorial, it gives us an example about how to build a Cu.electrode-cu.wire-Cu.electrode. I　build such a modle like that ,but can not convergence.
I wonder why this happen. Is something wrong with the modle or with the calculation parameters setting ?

thank you.

attachment 1 : the method to build modle download from webpage
attachment 2: modle I build according to tutorial
attachment 3: calculation setting about Atomic Force under bias

Title: Re: Quesqion about one example in tutorial .
Post by: zh on January 19, 2010, 09:37

The geometry structures built in "cuwire_setup.py" and "fcc100-wire.py" seem to be same to each other.  The slow convergence of self-consistent calculations of two-problem may be caused by the parameter specified in "force_underbias.py". Please follow the tips highlighted in the manual to tune your parameters:
http://www.quantumwise.com/documents/manuals/ATK-2008.10/chap.tipstricks.html#sect1.tipstricks.twoprobecalculations (http://www.quantumwise.com/documents/manuals/ATK-2008.10/chap.tipstricks.html#sect1.tipstricks.twoprobecalculations)