Dear: There's also a sentence in the website to describe the sentence I mentioned in earlier mail. 'The size of the cell is determined by the cutoff radius of the Si orbitals, and in the SIESTA output file you can find the orbital cutoff radii rc to do the check. We suggested the criterion $3a > 2r_c$ for the Si-1D system, where $a$ is the interatomic spacing in the chain.'
Is this mean that I need to check the largest rc in output file and let it accord with the equation- 3a > 2r_c? If 3a < 2r_c, I need to change the value of PAO.energyshift to match the equation? Thank you -- Best Regards Joyce 2015-01-28 11:55 GMT+08:00 joyce79928cc . <[email protected]>: > Dear: > > In transiesta example on the website > http://dipc.ehu.es/frederiksen/tstutorial/index.php/1D_Si_chain > > They said that > ' check that there are no interactions or overlaps between next-nearest > neighbor cells' > how to check this? > Use band structure? > Thanks! > -- > Best Regards > > Joyce > > > >
