Dear Aaron Thong Thank you so much
I try such kgrid just for siesta calculation after structural relaxation in transport calculation the z-direction will be extended to 100. So if I got correctly you mean the siesta relaxation information are not sensitive to the number of kgrid? Cheers azar On Wed, Nov 25, 2015 at 7:34 PM, Thong, Aaron <[email protected]> wrote: > 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 > > >
