Dear siesta users, In order to calculate the transport properties of a monolayer 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, it better that the relaxation is done for the unitcell graphene, 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
