Dallas R. Trinkle
Accurate and efficient algorithm for Bader charge integration (from M. Yu and D. R. Trinkle. J. Chem. Phys. 134, 064111 (2011); doi:10.1063/1.3553716):
- Available as a tarball (2011 Feb. 11)
- C++; requires only standard C/C++ libraries to compile
- Reads in CHGCAR-formatted files; at a minimum, running “weight_int CHGCAR” (or, better yet on the all-electron densities AECCAR2) will output the integrated Bader volumes
Direct lattice Green function relaxation in VASP (J. A. Yasi and D. R. Trinkle, unpublished):
- Available as a patchfile for VASP 4.6.34 (2011 Feb. 13)
- Currently tested on VASP 4.6.31-4.6.36; not tested on 5.2.
- After applying patch, the Makefile must be changed manually:
- lgf.o needs to be added to the SOURCE line
- -DSUPPORT_LGF must be added to the preprocessor line
- To use, construct an LGFCAR file and place with other input files; add ILGF=1 entry to INCAR. Choose a relaxation method for atoms with selective dynamics, where atoms in region I are free to move, and all others are fixed.
All code was written by members of the Trinkle research group, at Univ. of Illinois, Urbana-Champaign. Is it offered without any warranty or guarantee of fitness for any purpose.