Dear siesta users, In order to calculate the transport properties of a monolayer composed 2D hexagonal lattice such as TMDs, I want to do the geometry relaxation for a super-cell 5*7*1. I have two different questions:
First question that, I have used the following options for the structural relaxations of monolayer: # MD variables MD.TypeOfRun CG MD.NumCGsteps 500 MD.MaxForceTol 0.01 eV/Ang Should I implement “MD.VariableCell” option in the input file? Since, I have used the experimental values for the lattice vectors and the lattice constant. Is it better that the relaxation is done for a unitcell monolayer, at first? Second question that, for the geometry relaxation of a monolayer supercell 5*7, I have generated a k-point sampling grid using, (I know that, the following two numbers must be optimized) %block kgrid_Monkhorst_Pack 1 0 0 0.5 0 10 0 0.5 0 0 8 0.5 %endblock kgrid_Monkhorst_Pack Moreover, in order to do the transiesta calculation for the scattering region including a monolayer supercell 5*5 (the transport is along z direction), I have generated a k-point sampling grid using %block kgrid_Monkhorst_Pack 1 0 0 0.5 0 1 0 0.5 0 0 15 0.5 %endblock kgrid_Monkhorst_Pack And also for the electrode region, I have generated a k-point sampling grid using %block kgrid_Monkhorst_Pack 1 0 0 0.5 0 1 0 0.5 0 0 15 0.5 %endblock kgrid_Monkhorst_Pack Are these correct? It would be highly appreciated for your help and guidance. Thanks in advance Best regards. Nadia
