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OptaDOS

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OptaDOS Version 1.2.380

optados-1.2.380.tar.gz [14 February 2015]
  • 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

optados-1.1.372.tar.gz [14 March 2014]
  • Cosmetic changes to incorporate information about Comp. Phys. Comm.

OptaDOS Version 1.0.370

optados-1.0.370.tar.gz [9 Jan 2014]
  • 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

optados-1.0.361.tar.gz [12 Nov 2013]
  • Fix a serious bug in which symmetry was not treated correctly for polarised core-loss
  • Fix to elnes labelling

OptaDOS Version 1.0.357

optados-1.0.357.tar.gz [30 Oct 2013]
  • 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

optados-1.0.346.tar.gz [10 Sept 2013]
  • 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

optados-1.0.296.tar.gz
  • 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

optados-1.0.290.tar.gz
  • 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