v0.25c 09/25/08
Proper writing of cube files, thanks to Erik McNellis for the patch.
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Version Information
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Re: Version Information
by graeme » Thu Sep 25, 2008 9:10 pm
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Re: Version Information
by graeme » Fri Mar 20, 2009 4:47 am
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
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Re: Version Information
by chill » Wed Jul 29, 2009 6:45 pm
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
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Re: Version Information
by chill » Mon Aug 10, 2009 6:13 pm
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.
- chill
- Posts: 2
- Joined: Tue Jul 28, 2009 9:04 pm
19 posts
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