| 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 k-points 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 Wigner-Seitz 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 3-element 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 k-points mesh, where this keyword defines how many times denser to make the mesh. (If this is set to a scalar a, the new k-grid will be [a*kx_old, a*ky_old, a*kz_old]. If it is a list [a, b, c], the dense k-grid will be [a*kx_old, b*ky_old, c*kz_old].) This works only for a non self-consistent 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 density-of-states is interpolated along the input kpath. The DOS is written to a file called "dos_interpolated.dat" |
bool |
True |