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CHANGE.log
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=========
WANNIER90
=========
The Maximally-Localised Generalised Wannier Functions Code
* bug fix in kslice.F90 & example17 (change to floor division in the python
scripts for plotting Fermi lines), minor bug fix in example18 & tutorial
v2.x.y (DATE)
* G0W0 interface implemented (A. Marrazzo (EPFL, CH) and S. Tsirkin (DIPC, Spain)).
Added two utilities (gw2wannier90.py and k_mapper.py) and example 23 on
G0W0 bands interpolation with Yambo.
* Parallelized the disentanglement and wannierise subroutines
with respect to k-points. Other parts of the code have been
modified so that only the root process writes in the .wout file.
wannier90.x can now be run in parallel (see user guide)
(contributed by Guillaume Geranton, FZ Julich)
v2.1.0 (13th January 2017)
* Implementation of the symmetry-adapted Wannier functions
(see R. Sakuma, Phys. Rev. B 87, 235109 (2013), courtesy
of R. Sakuma (Lund University, Sweden), T. Koretsune (Riken, JP),
Y. Nomura (U. Tokyo, JP), Y. Nohara (Atomic-Scale Material
Simulations, Co., Ltd.), R. Arita (Riken, JP))
* Streamlined the interface between wannier90 and tight-binding
codes such as pythtb (new input variable: write_tb). Also,
matrix elements of the position operator can now be printed
(courtesy P. Garcia Fernandez, Unican, ES)
* Non-collinear sping with ultrasoft pseudos now implemented
in the pw2wannier90 interface with Quantum ESPRESSO, working
also in parallel (courtesy F. Thoele (ETHZ, CH), T. Koretsune
(Riken, JP), L. Paulatto (UPMC Paris))
* 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.
* Added the use_ws_distance flag to improve the interpolation of
band structures (courtesy of L. Paulatto, UPMC Paris).
* Improved the interface with the Z2pack code (courtesy D. Gresch, ETHZ)
And for developers:
* Added a test-suite, and integrated with GitHub and Travis-CI for
continuous integration. A number of tests have been added
(contributed mainly by S. Ponce, Oxford). Also compilation on the
buildbot test farm at the Oxford Materials Modelling Laboratory
has been activated.
* First implementation of the FORD infrastructure for code documentation
(courtesy D. Gresch, ETHZ).
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