An incredibly fast, multi-threaded, Bader charge partitioning tool. Based on methods presented in [Yu Min and Trinkle Dallas R. 2011 J. Che.m Phys. 134 064111] with adaptions for multi-threading and increased speed.
There are pre-built 64bit binaries for Linux, Mac and Windows provided with the source code for the latest [release].
If these binaries don't cover your OS the easiest way to install is via [cargo].
sh
$ cargo install bader
To check out the lastest features not in the binaries yet you can compile from source. To do this run the following, which will create the ./target/release/bca executable.
sh
$ git clone https://github.com/adam-kerrigan/bader-rs
$ cd bader-rs
$ cargo build --verbose --release
From here you can either move or link the binary to folder in your path.
sh
$ mv ./target/release/bca ~/bin
This crate is guaranteed to compile on stable Rust 1.64.0 and up.
The program takes a charge density file as input and performs Bader analysis of the data. Currently it supports density in [VASP] or [cube] formats. It is recommended to run VASP calculations with [LAECHG] = .TRUE. to print the core density and self-consistent valence density. These can then be passed as reference files to the program using the -r, --reference flag where they will be summed.
sh
$ bca CHGCAR -r AECCAR0 -r AECCAR2
VASP charge density files containing spin densities will output the the partitioned spin also. To achieve this for cube files requires using the --spin flag to pass a second file to treat as the spin density.
sh
$ bca charge-density.cube -s spin-density.cube
For a detailed list of usage options run
sh
$ bca --help
The program outputs the Atomic Charge File (ACF.dat) which contians the charge (and spin) information for each atom.
MIT