Version Information

Bader charge density analysis

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graeme
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Re: Version Information

Post by graeme »

v0.25c 09/25/08

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

graeme
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Re: Version Information

Post by graeme »

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

chill
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Re: Version Information

Post by chill »

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

chill
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Re: Version Information

Post by chill »

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.

chill
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Re: Version Information

Post by chill »

v0.26b 12/07/09

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

Wenjie
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Re: Version Information

Post by Wenjie »

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.

andyfan
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Re: Version Information

Post by andyfan »

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

chill
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Re: Version Information

Post by chill »

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.

chill
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Re: Version Information

Post by chill »

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/.

chill
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Re: Version Information

Post by chill »

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.

graeme
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Re: Version Information

Post by graeme »

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.

graeme
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Re: Version Information

Post by graeme »

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.

graeme
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Re: Version Information

Post by graeme »

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.

graeme
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Re: Version Information

Post by graeme »

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.

graeme
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Re: Version Information

Post by graeme »

v0.28 06/26/11

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

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