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CHANGE.log
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=========
WANNIER90
=========
The Maximally-Localised Generalised Wannier Functions Code
v2.0.2 (XXX)
* Streamlined the interface between wannier90 and tight-binding
codes such as pythtb (new input variable: write_tb)
* postw90 prints an error message when trying to evaluate a quantity
that requires a Fermi level, but none has been provided by the user
(input variable fermi_level now has no default value)
* Fixed bug in kslice.F90 (trying to plot isoenergy contours colored
by the spin gave an error message at runtime).
* Adaptively-refined mesh now implemented correctly for even sizes
(e.g., 4x4).
* Fixed bug in the calculation of orbital magnetization in berry.F90
* Fixed the skip_B1_tests flag, that was ignored
* Fix to documentation of geninterp: k units were 1/ang and not
2pi/ang as previously stated; also made names for absolute/fractional
coordinates consistent with the rest of the code:now 'crystal' or
'frac' mean fractional coordinates for k-points, 'cart' and
'abs' mean absolute.
* Improvements to various Makefiles
* Renamed make.sys to make.inc to cope with possible issues when this
file is sent over email (some providers think it's a virus and
remove it from attachments). If you have already compiled wannier90,
after updating the version, just rename make.sys to make.inc.
v2.0.1 (2nd April 2015)
* Added the possibility to disentangle only in small spherical regions
in k space around a selected number of k points - see also Example 20.
(contributed by Gabriele Sclauzero, ETH Zurich)
* Added the skip_B1_tests flag to be compatible with the Z2PACK code
(http://www.physics.rutgers.edu/z2pack/)
* Reintroduced the boltz_bandshift flag for a rigid shift of the bands
in BoltzWann; updated reference of BoltzWann paper; added a version
of BoltzWann tutorial example (example 16) that works also without
Quantum ESPRESSO.
* Added documentation on pw2wannier90.f90 for QE 5.1.x
* bug fix in w90chk2chk.F90 (missing allocation if there were excluded bands)
* bug fix in kslice.F90 (missing transpose when plotting Fermi lines in
the python scripts)
v2.0 (14th October 2013)
* Updated interface to PWscf v5.0 (including a minor bug fix to the
definition of the projection functions).
* Enabled very general specification of spinor projections
* Generalized the definition of the supercell for real-space plotting of
the Wannier functions: now the supercell size (wannier_plot_supercell)
can be different along the three directions. Moreover, the home cell
is left approximately at the center of the supercell, rather than near
one of its edges.
* Now it is possible to provide both 'seedname' and 'seedname.win' on the
command line, both will work
* Tabs can now be present in the input file without problems
* Added the new (parallel) postw90.x executable for calculations which use
the MLWFs calculated by wannier90.x as an input.
* Added the following postw90.x modules:
- dos
- berry
- kpath
- kslice
- BoltzWann
- geninterp
* Added the w90chk2chk.x utility to convert the checkpoint file between
the formatted/unformatted formats, to move it between different computers
with different architectures
* Added the w90vdw utility to calculate van der Waals energies with MLWFs
* Added the w90pov utility to render ray-traced isosurfaces using POV-Ray
* A few bugfixes
v1.2 (14th Jan 2010)
* The information written to the file seedname_hr.dat (the Hamiltonian
in the WF basis) has been extended to include the number of WF (num_wann),
the number of Wigner-Seitz points (nrpts) and the degeneracy of each point
(ndegen).
* The information contained in seedname.chk has been extended to
include the number of bands (num_bands), the number of excluded
bands (num_exclude_bands), the excluded band indices (exclude_bands)
and the Monkhorst-Pack grid dimensions (mp_grid). As a result
v1.2 is not compatible with checkfiles written with older versions of
the code.
* Automated lcr transport calculations from a single supercell.
Includes robust sorting and Wannier function parity determination
algorithms (new input variables: tran_num_cell_ll, tran_num_cell_rr,
tran_group_threshold, easy_fix)
* Added examples 14, 15 to tutorial to displaying new lcr transport
functionality
* Updated interface to PWscf v4.1.2 (new input variable write_unkg)
* New utility: PL_assessment. Investigates principal layer size
from bulk transport, many k-point lead calculations.
* Altered <seedname>_centres.xyz output file to include atomic
positions in transport calculations
* Fixes for tran_num_cell_ll=1 in tran_hr_one_dim_cut
* Minor bug fixes
* Addition of Matthew Shelley and Nicolas Poilvert as contributors.
* Report of estimated memory usage
* Improved memory efficiency
v1.1 (21st Dec 2007)
* 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
v1.0.2 (1st Dec 2006)
* Addition of "library mode" functionality
* Introduction of "range vectors" for specifying exclude_bands and
wannier_plot_list in input file
* Option to specify random projections
* Option to use Bloch phases for initial projections
* Addition of timing_level input flag to control how much timing
information is outputted
* Option to translate final centres to the home unit cell
* Option to write final centres in xyz format
* Acceleration of disentanglement procedure
* Speed-up of localisation routines
* Improved robustness of plotting routines
v1.0.1 (17th May 2006)
* Bug fix in wannierise minimiser - caused poor convergence in large systems
* Increase precision of k-points in *.nnkp file
* More robust selection of eigenvectors in disentanglement (dis_proj_froz)
* Addition of write_proj keyword -- outputs projection of original bands
on final Wannier functions
* Longer strings for atom labels in *.win
* Minor format change to *_bands.dat
* Check restart keyword in *.win