Dallas R. Trinkle

Research Group

Code downloads

Note: MatForge appears to be down. Publicly available code is being migrated to GitHub.

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):

  • Most recent available at GitHub repository; cite via doi://10.5281/zenodo.18776
  • 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Direct lattice Green function relaxation in VASP (J. A. Yasi and D. R. Trinkle, unpublished):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.