Hi Azar, Would be helpful to think about what you are trying to calculate. The MP grid can differ across calculations (i.e. SIESTA will not complain. Advanced users please correct me if I'm wrong here). But this may not mean that the answer you obtain is correct/physical.
Using 1 k point would save time but also you lose out information on electron densities/transmission/properties (depending on what job you are running) at other K points. This may or may not be important depending on your system. -------------------------------------------------------- Aaron Thong PhD research student Department of Materials B321 Desk 20 Imperial College London -------------------------------------------------------- On 25 Nov 2015, at 15:46, azar ostovan wrote: Dear transiesta users . Do the number of kgrid_Monkhorst_Pack block ( or periodicity in each direction) could differ in structural relaxation, transiesta and tbtrans calculations? Or it must be the same? I mean can I for time saving used the below block in the optimization and transiesta %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 1 0.0 %endblock kgrid_Monkhorst_Pack but for tbtrans extend the structure in z-direction? Warm regards azar
