Dear Roberto Thank you so much for your kind reply.
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 On Tue, Nov 24, 2015 at 4:22 PM, RCP <[email protected]> wrote: > Hi, > > On 11/24/2015 09:20 AM, azar ostovan wrote: > >> Dear, siesta users >> >> The kgrid-cutoff parameter no need in the calculation with >> kgrid_Monkhorst_Pack block? >> >> > Correct, kgrid-cutoff sets the M&P grid for you. Roughly you may > think of it as the density of k-points: the larger the value the > tighter the grid. > > I couldn’t understand the sentences in the user manual >> >> /“This parameter is not used if //kgrid Monkhorst Pack //is specified†>> / >> >> / / >> > > Means they are mutually exclusive, but if you specify bnth, then M&P > takes precedence. > > >> And if I define a value for this parameter during the calculation it may >> result in wrong results? >> >> Of course not ;) > > Regards, > > Roberto > >
