Search found 2258 matches
- Wed May 18, 2005 7:52 pm
- Forum: Bader
- Topic: vaspview binary for tiger
- Replies: 0
- Views: 15220
vaspview binary for tiger
I've put an OS X binary for vaspview, linking to the native opengl and glut libraries at http://theory.cm.utexas.edu/bader/bin_o ... iew.tar.gz
- Wed May 18, 2005 1:28 am
- Forum: Bader
- Topic: Question about the Bader analysis
- Replies: 1
- Views: 13100
We don't really understand when the changes in main.F add partial core charges and when they don't. For silicon, an extra (roughly) 1.1 electrons are added per atom. To do the Bader analysis, you need to calculate a single Si atom to know what the total charge on Si is. This should be close to 5.093...
- Wed May 18, 2005 1:06 am
- Forum: Bader
- Topic: bader - cube files
- Replies: 3
- Views: 17628
There is a different convention between vasp files and cube files, and this probably applies to dacapo files as well. In one file type, the values in the charge density grid are actually densities, whereas in the other, the values are the number of electrons in the cell. You might try multiplying yo...
- Sun May 15, 2005 12:01 am
- Forum: tsase
- Topic: What is this project?
- Replies: 0
- Views: 40547
What is this project?
There is a growing movement to use python as a scripting language as an interface between codes written in different languages. Python has a built in command line interface and hooks into several graphics and math packages. We would like to wrap potentials written in C, C++, and Fortran so they can ...
Boundary conditions and other user preferences
A very general functionality which would help customize the scripts is the loading of a .vtstrc file in the users home directory by any scripts which could benefit from customization. Such customizations include the preference of boundary conditions [0-1] or [-0.5-0.5] and the writing of direct or C...
NEB -> dimer/lanczos script
To start things off, I would like a script which finds the highest point along an NEB run, from the exts.dat file, and generates starting structures for a dimer or Lanczos run. This way, a structure which is close to a saddle can be found quickly, and reconverged with more accurate parameters.
Wish list
The hardest part of getting a nice set of scripts is determining which are the most important to provide general functionality without undo clutter. This thread is a place to figure out what should be implemented or changed.
- Tue Apr 26, 2005 3:35 pm
- Forum: Bader
- Topic: Version Information
- Replies: 36
- Views: 259668
Version Information
Ver 0.09c: Fixed a bug in the dipole calculation of cube files. The grid in the cube files are shifted by 1/2 a grid unit as compared to the vasp CHGCAR files.