v1.1
-
Addition of specific algorithms for when only Gamma-point
sampling is used (new input variable:gamma_only
) -
Addition of routines for quantum transport and DoS calculations
(new input variables:transport
,transport_mode
, etc.) -
Option to write out hamiltonian matrix elements in the Wannier
function basis (new input variable:hr_plot
) -
Option to set a convergence threshold for localisation procedure
(new input variables:conv_tol
,conv_window
) -
Improved minimisation algorithms for localisation routines
(new input variables:conv_noise_amp
,conv_noise_num
) -
Option to specify the number of shells that are searched to find
nearest neighbour b-vectors (new input variable:search_shells
) -
Option to plot bandstructures in xmgrace format (
bands_plot_format=xmgrace
) -
Option to plot Wannier functions in cube format (
wannier_plot_format=cube
)
-- works for isolated molecules, further testing for periodic systems is
required -- significantly reduces WF file-size
(new input variable:wannier_plot_radius
) -
Optional capability to specify some projections in input file and
have the remaining centres chosen randomly by the code -
Checkpointing and restarts all done via the .chk file (
_um.dat
file
now obsolete) -
Further enhancements to the way projections are specified
-
Option to map Wannier functions onto bandstructure
(new input variable:bands_plot_project
) -
Option to have spinor Wannier functions
(new input variable:spinors
) -
A few new tutorial examples
-
Improvements to "library mode" functionality