ABINIT Discussion Forums

kptopt -3, kptbounds and ndivk are used to define the k-path for the band structure calculation within the Kohn-Sham formalism in which the NSCF Hamiltonian can be easily constructed at an arbitrary k-point starting from the density. These variables are meaningless for GW in which the set of k-poin...

in the input file *.in, when computing the screening , can k points be selected arbitrarily? the related parameters in the input file are listed as followed: # Dataset3: Calculation of the screening (epsilon^-1 matrix) optdriver3 3 # Screening calculation getkss3 -1 # Obtain KSS file from previous d...