To only relax a subset of atoms in the geometry, please read the manual on the block %block Geometry.Constraints
2018-01-09 3:32 GMT+01:00 Fazle Subhan <[email protected]>: > Dear SIESTA/TRANSIESTA users > > > I need to relax only scattering region (SR) from the whole ribbon. Because > I create a vacancy in the SR and when I relax the structure (Electrodes + > SR) by siesta using many CG steps. After relaxation I apply simple diagonal > method (using transiesta executable) on the whole structure it was working > well but when I start to apply the Green Function there is an error occur > (electrodes are not in the same co-ordinates). Therefore now I want to > relax only the SR. Please help me in this regard, Thanks in advance > > > > Best Regards > Fazle Subhan > > > -- Kind regards Nick
