========= WANNIER90 ========= The Maximally-Localised Generalised Wannier Functions Code v2.0 (14th October 2013) * Updated interface to PWscf v5.0 (including a minor bug fix to the definition of the projection functions). * Changed the internal format of the checkpoint file (not compatible anymore with v.1.2 and earlier) * 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