VASP—bader电荷分析
使用 VASP 进行 Bader 电荷分析，可以得到原子周围的电子数，从而近似得到原子的化合价。本文简单介绍 Bader 程序的安装与使用 VASP 进行 bader 分析的计算过程。
Bader 程序的安装
官方网站：http://theory.cm.utexas.edu/henkelman/code/bader/
Download
Select the appropriate platform to download a binary of the Bader analysis program:
The F90 source code is also available:
对于二进制文件，解压后添加可执行权限即可运行使用。
tarzxvfbader_lnx_64.tar.gzchmod+xbader
对于源码，需进行如下编译
tarzxvfbader.tar.gzcdbadercpmakefile.lnx_ifortmakefilemake
VASP 计算处理
静态计算时，INCAR 添加标签LAECHG =.TRUE.
提交任务，计算完成后生成文件 AECCAR0、AECCAR1、AECCAR2，执行
./chgsum.pl AECCAR0 AECCAR2
./bader CHGCAR -ref CHGCAR_sum
生成文件 ACF.dat、AVF.dat、BCF.dat，ACF.dat 文件包含价电子的电荷信息。
Output files
The following output files are generated: ACF.dat, BCF.dat, AtomVolumes.dat.
ACF.dat contains the coordinates of each atom, the charge associated with it according to Bader partitioning, percentage of the whole according to Bader partitioning and the minimum distance to the surface. This distance should be compared to maximum cut-off radius for the core region if pseudo potentials have been used.
BCF.dat contains the coordinates of each Bader maxima, the charge within that volume, the nearest atom and the distance to that atom.
AtomVolumes.dat contains the number of each volume that has been assigned to each atom. These numbers correspond to the number of the BvAtxxxx.dat files.
The Bader volumes can be written using the print options.
bader [ -p all_atom | all_bader ] chargefile
bader [ -p sel_atom | sel_bader ] [ volume list or range ] chargefile
bader [ -p sum_atom | sum_bader ] [ volume list or range ] chargefile
bader [ -p atom_index | bader_index ] chargefile
链接：https://www.jianshu.com/p/0ce1d3c1f1f7
