OptaDOS

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OptaDOS Version 1.2.380

• In optics: Off-diagonal tensor terms have been corrected and intraband epsilon_2 terms are outputted as epsilon_2 rather than epsilon2xenergy
• For core loss calculations:: spin is included properly, broadening has been updated but spikes have not been completely eliminated
• Added a KPOINT_MP_GRID keyword. So that a user can tell OptaDOS the right grid, in the case that it got it wrong. Put this into the FAQ explaining when this rare even happens.
• Forced OptaDOS to exit if it cannot find symmetries in the seedname-out.cell. They should always be there, even if it's just the identiy. When doing legacy file format, forced the user to provide a seedname-out.cell file.
• Corrected a bug that misrreported a kpoint grid as 3x MP not 5x MP when CASTTEP 6 and 7 generated a hexagonal cell. OptaDOS worked ok using CASTEP 8. Thanks to Nicholas McDougall.

OptaDOS Version 1.1.372

• Cosmetic changes to incorporate information about Comp. Phys. Comm.

OptaDOS Version 1.0.370

• Minor Buxfix to Makefile. Thanks to Michael Rutter.
• Added tools/ direcotry containing code snippets for interfacing to other codes to generate the bands, ome_bin, pdos_bin and elnes_bin files.
• Updates to User Guide -- containing code snippets for interfacing to other codes to generate the bands, ome_bin, pdos_bin and elnes_bin files.

OptaDOS Version 1.0.361

• Fix a serious bug in which symmetry was not treated correctly for polarised core-loss
• Fix to elnes labelling

OptaDOS Version 1.0.357

• Fixed bug: Where dos_utils was still looking for 'castep' as a valid keyword for efermi. When it should have been looking for 'file'.
• Minor code tweaks for compatibility with the CASTEP version

OptaDOS Version 1.0.346

• Moved and updated README install.
• Now /all/ MPI threads do linear smearing with Gaussian.
• Fix bug in user_guide describing projection onto AM channels. It had square brackets not parentheses.
• added functionality to smear the linear dos.
• Made compute_band_gap = .true. the default.
• Added a Free Electron Gas for testing purposes.
• Added a dashed vertical line for e_fermi in plots
• Added a copyright variable. One place for updating "(c) 2010-20now".
• OptaDOS now responds to "optados -h" or "optados --help". It will also give a help message if no seedname is specified.
• Changed the ticklables in the agr file to Helvetica. This was commented out so printed them in Times.

OptaDOS Version 1.0.296

• Bug fix of uninitialised variable in pdos.F90 causing a one-letter atomic species to have the second letter of a previously found two-letter atomic species
• Added another tweak to the src/makefile and removed a bug from the user_gudie -- patch submitted by K. Refson
• Modifications for compatibility with CASTEP's make system
• Fix for legacy format

OptaDOS Version 1.0.290

• fix lorentz broadening and write out broadened agr
• test logicals correctly
• echo core optics keywords
• Modified parameters.f90 so that it writes out all of the keywords. N.B. dos_nbins, dos_max_energy etc will only be written out if iprint>1.
• fix overlong lines
• Added new spectral file formats
• label core hole edges correctly
• parameters.f90 - change default adaptive smearing parameter from 1.4 to 0.4
• add Examples
• The cell_find_MP_grid was a bit too accurate, and I've had to open up some of it's tolerances. It now sucessfully finds the 24x24x24 grid
• optics.f90 - small changes to constants
• Changed the fields and colours in write_optics_xmgrace
• Removed seg fault bug
• Now writes out 4 column data
• Added iprint 0 for really minimal poutput
• Beautified the output for when compute band gap is true
• Changes to output format iprint 1 good, iprint 2 is fine, iprint 3 is acceptable
• Modified output of DOS and PDOS to new style
• add keywords for loss function broadening
• optics.f90 - loss fn broadening added
• jdos_utils.f90 - exclude bands added
• Changed floor to ceiling in efermi insulator routines (BUG)
• add exclude_bands keyword
• Changed efermi_choice to efermi
• make band_gradient a real quantity and add optical_mat
• Removed dos_zero_tol from code, since it is no longer required
• Several things inc consistent treatment of Fermi level
• Added core_type
• Added symmetry for reduced BZ and polar geom
• Finite bin correction default set to true.
• Fixed a typo in writing out the .dat file in both dos.f90 and jdos.f90
• dos_utils.f90 -- Removed the decision to force compute_band_gap, since all_kpoints would have already been deallocated, causing a set fault in later routines.
• Now got the bandgap solver right.
• First attempt at getting compute_band_gap to report the actualy kpoint's fractional positions

OptaDOS Version 1.0.221