UT theoretical chemistry code forum

v0.25c 09/25/08

Proper writing of cube files, thanks to Erik McNellis for the patch.

v0.25d 03/19/09

- added the possibility of specifying ranges of volumes for printing (thanks to Matthew Dyer)
- added a flag to print the sum of Bader volumes

v0.26 07/28/09

- changed the default method for edge refinement

Using the new method only points around reassigned points are checked during refinements. Whereas the old method checks every edge point during each refinement iteration.

To use the old method:
bader -r -2 CHGCAR

v0.26a 08/07/09

- Added output for the voronoi analysis
- Fixed the problem with car2lat matrix on chgcar_mod.f90 and cube_mod.f90. The original one is not correct
- Fixed the dir2car and car2dir matrix in cube_mod.f90, the original ones are the transpose form of the correct ones.

All the matrix problems only affect the nonorthogonal case. Anyone using a nonorthogonal lattice should recheck their calculations using the current version of the code.

v0.26b 12/07/09

- This version adds atomic volumes to the output of the voronoi calculation

v0.27 05/17/10

Adds new flag "-vac". The usage is "[ -vac off | auto | vacuum_density ] ".

This flag determines whether low charge density values are assigned to a vacuum Bader volume. This flag is off by default. If the flag is turned on, points with a charge density value lower than the cutoff value will be assign to the vacuum. The low density cutoff is set to 1e-3 by default or the user specified value (vacuum_density). This feature is recommended when using our DOS code in VASP to do projections in Bader volumes when there is a significant amount of vacuum in the unit cell.

Where can I download the version 0.27? I cannot found it on the website http://theory.cm.utexas.edu/vtsttools/bader/

We updated the version information topic prematurely. We need to do some more testing before we can release the latest version. Sorry for the confusion.

Wenjie wrote :
> v0.27 05/17/10
>
> Adds new flag "-vac". The usage is "[ -vac off | auto |
> vacuum_density ] ".
>
> This flag determines whether low charge density values are assigned to a
> vacuum Bader volume. This flag is off by default. If the flag is turned
> on, points with a charge density value lower than the cutoff value will be
> assign to the vacuum. The low density cutoff is set to 1e-3 by default or
> the user specified value (vacuum_density). This feature is recommended
> when using our DOS code in VASP to do projections in Bader volumes when
> there is a significant amount of vacuum in the unit cell.

The code and binaries for version 0.27 are now on the main page: http://theory.cm.utexas.edu/vtsttools/bader/.

v0.27a 07/23/10

The vacuum cutoff is now compared to the absolute value of the charge density. This makes it so that only negative charge densities smaller than the cutoff are included in the vacuum.

v0.27b 02/23/11

Small change to allow for reading CHGCAR files produced by vasp.5.2.11. The number of grid points is now written as integers with 6 characters instead of 4. The Bader program now reads this as free-format to allow for both formats. This will fail, however, if you have more than 999 atoms of a single type with vasp < 5.2.11; in this strange case, a space can be manually added between the numbers of atoms for each element type in the CHGCAR file.

v0.27c 03/23/11

Past versions replaced the atomic numbers with the ionic charge when writing cube files. Thanks to Sören Wohlthat for pointed out this bug.

v0.27d 04/27/11

Added a work-around for a gfortran read problem on linux. Thanks to Markus Terveisin for pointing out this problem.

v0.27e 05/09/11

Fixed a problem when writing non-orthogonal volume elements in cube files. Thanks to Lars Matthes for identifying the problem.

v0.28 06/26/11

Multipole code added by Sebastien Lebegue, Angyan Janos, and Emmanuel Aubert (Institut Jean Barriol, Nancy-University).