ATOMKIT软件简介

VASPKIT开发团队正在开发一款名为ATOMKIT的工具软件，将集成晶体结构操作、建模、格式转化及可视化，并可输出多种常见材料模拟软件结构文件格式。ATOMKIT.0.1.0版本已支持的输入输出格式包括：

ATOMKIT.0.1.0 下载之后解压目录如下：

> ~ cd atomkit.0.1.0/

atomkit_logo.pdf bin how_to_install how_to_set_environment_variables setup.sh utilities

ATOMKIT.0.1.0 设置环境变量步骤如下：

>> bash setup.sh

>> modify ~/.atomkit file based on your machine environment

>> source ~/.bashrc

.atomkit 内容如下，修改其中的python路径：

# cp how_to_set_environment_variables ~/.atomkit and modify the ~/.atomkit file based on the settings in your supercomputer!

# All environment variables are case sensitive.

ATOMKIT_UTILITIES_PATH /vol01/homes/hy8493/software/atomkit.0.1.0/utilities

PYTHON_BIN = ~/anaconda3/bin/python3 # Python executable program with its installation path. Recommend Anaconda package

WRITE_SELECTIVE_DYNAMICS = .FALSE. # .TRUE. or .FALSE.; the selective dymanics set will be forced to write when SET_SELECTIVE_DYNAMICS_MODE set to .TRUE.

ADVANCED_USER = .TRUE. # .TRUE. or .FALSE.; Please fill in your settings in the block 'USER_DEFINED' if you want atomkit to integrate your own scripts in the 'UTILITIES' file.

REORIENTATE_LATTICE_VECTORS = .FALSE. # .TRUE. or .FALSE.; reorientate lattice vectors when build supercell or heterojunction or not (default: .FALSE.)

GET_IRREDUCIBLE_KPOINTS = .TRUE. # .TRUE. or .FALSE.; Control whether to generate k-points in the symmetry-irreducible wedge of the Brillouin Zone (default: .TRUE.)

SYMMETRY_TOLERANCE = 1E-5 # Tolerance in Cartesian coordinates to find crystal symmetry, compatibility with SYMPREC (default: 1E-5)

LATTICE_TOLERANCE = 0.2 # Float lattice tolerance for the lattice vectors (default: 0.2 angstrom)

ANGLE_TOLERANCE = 0.2 # Float angle tolerance for the lattice vectors in degrees (default: 0.2 degree)

CENTER_SLAB = .TRUE. # Center the slab in the z direction; (default: .TRUE.)

MAX_ATOM_NUMBER = 10000 # The maximum number of atoms to screen heterostructures (default: 10000)

MIN_ATOM_NUMBER = 1 # The minimum number of atoms to screen heterostructures (default: 1)

MIN_LATTICE_ANGLE = 0.0 # The minimum lattice angle to screen heterostructures (default: 0.0)

MAX_LATTICE_ANGLE = 180.0 # The maximum lattice angle to screen heterostructures (default: 180.0)

ATOMKIT.0.1.0 LINUX版本可通过百度网盘下载，链接:

https://pan.baidu.com/s/1FjfBas0e_Fqesm76v6uZzQ?pwd=hmbs

欢迎大家测试，并在http://bbs.vaspkit.cn论坛进行反馈。