Keyword 
Description 
Type 
Default 
kc_ham_file 
the name of the Hamiltonian file to read in 
Path 

w90_seedname 
w90_seedname must be equal to the seedname used in the previous Wannier90 calculation. The code will look for a file called w90_seedname.wout 
Path 

w90_calc 
Specifies the type of PW/Wannier90 calculation preceding the koopmans calculation. If the latter is done in a supercell at Gamma then w90_calc must be equal to 'sc', otherwise if it comes from a calculation with kpoints it must be equal to 'pc'.

str 
pc (must be pc /sc ) 
do_map 
if True, it realizes the map m> > Rn>, that connects the Wannier functions in the supercell to those in the primitive cell. This is basically the unfolding procedure. It can be activated only if w90_calc='sc' 
bool 
False 
use_ws_distance 
if True, the real WignerSeitz distance between the Wannier functions centers is considered as in the Wannier90 code. In particular, this accounts for the periodic boundary conditions and it is crucial for a good interpolation when using coarse MP meshes or, equivalently, small supercells 
bool 
True 
kpath 
path in the Brillouin zone for generating the band structure, specified by a string e.g. "GXG" 
str /BandPath 

smooth_int_factor 
if this is > 1 (or is a 3element list with at least one entry > 1), the smooth interpolation method is used. This consists of removing the DFT part of the Hamiltonian from the full Koopmans Hamiltonian and adding the DFT Hamiltonian from a calculation with a denser kpoints mesh, where this keyword defines how many times denser to make the mesh. (If this is set to a scalar a, the new kgrid will be [a*kx_old, a*ky_old, a*kz_old]. If it is a list [a, b, c], the dense kgrid will be [a*kx_old, b*ky_old, c*kz_old].) This works only for a non selfconsistent Koopmans calculation using Wannier since, to be consistent, all the Hamiltonians must be in the same gauge, i.e. the Wannier gauge 
int /list /ndarray 
[1, 1, 1] 
dft_ham_file 

Path 

dft_smooth_ham_file 

Path 

do_dos 
if True, the densityofstates is interpolated along the input kpath. The DOS is written to a file called "dos_interpolated.dat" 
bool 
True 