v0.25c 09/25/08
Proper writing of cube files, thanks to Erik McNellis for the patch.
Version Information
Moderator: moderators
Re: Version Information
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
- added the possibility of specifying ranges of volumes for printing (thanks to Matthew Dyer)
- added a flag to print the sum of Bader volumes
Re: Version Information
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
- 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
Re: Version Information
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.
- 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.
Re: Version Information
v0.26b 12/07/09
- This version adds atomic volumes to the output of the voronoi calculation
- This version adds atomic volumes to the output of the voronoi calculation
Re: Version Information
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.
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.
Re: Version Information
Where can I download the version 0.27? I cannot found it on the website http://theory.cm.utexas.edu/vtsttools/bader/
Re: Version Information
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.
Re: Version Information
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/.
> v0.27 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/.
Re: Version Information
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.
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.
Re: Version Information
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.
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.
Re: Version Information
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.
Past versions replaced the atomic numbers with the ionic charge when writing cube files. Thanks to Sören Wohlthat for pointed out this bug.
Re: Version Information
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.
Added a work-around for a gfortran read problem on linux. Thanks to Markus Terveisin for pointing out this problem.
Re: Version Information
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.
Fixed a problem when writing non-orthogonal volume elements in cube files. Thanks to Lars Matthes for identifying the problem.
Re: Version Information
v0.28 06/26/11
Multipole code added by Sebastien Lebegue, Angyan Janos, and Emmanuel Aubert (Institut Jean Barriol, Nancy-University).
Multipole code added by Sebastien Lebegue, Angyan Janos, and Emmanuel Aubert (Institut Jean Barriol, Nancy-University).