VASPKIT作为一款适用于对接VASP使用和后处理环境的软件在初学者学习DFT计算和使用过程中是不可多得的有力工具，并且功能在逐步完善和升级。

有效和科学严谨使用VASPKIT将帮助DFT计算从业者显著提升效率并获得准确的计算结果，更为便捷的进行科学研究。

本文意在依据VASPKIT当前版本已有功能列表，按照功能模块编号顺序，整理相关已有教程，限于精力有限，只涵盖部分第一性原理计算相关公众号发表过的文章，更多详情请自行查阅和鉴别。

欢迎联系作者对本文进行进行增补删改

VASPKIT软件相关资源

VASPKIT官方网址（英文）：https://vaspkit.com

VASPKIT官方网址（中文）：http://vaspkit.cn

VASPKIT官方论坛（中文）：http://bbs.vaspkit.cn

VASPKIT下载网址：https://sourceforge.net/projects/vaspkit/files/Binaries

VASPKIT FAQs群：331895604(群1)和498683602(群2)

VASPKIT公众号：VASPKIT

希望大家使用VASPKIT后在文章中注明并引用论文。

Wang, V., Xu, N., Liu, J.-C., Tang, G. & Geng, W.-T. VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code. Comput. Phys. Commun., 108033 (2021).

doi:https://doi.org/10.1016/j.cpc.2021.108033.

VASPKIT文章正式发表​

VASPKIT完整功能列表​

VASPKIT开发团队制作了VASPKIT完整功能列表。您可以在接下来的几天内通过https://vaspkit.com/features.html获取该列表PDF版本。（不同版本功能列表不同，请根据自身使用版本调整）

Task-IDFunction01VASP Input-Files Generator101Customize INCAR File102Generate KPOINTS File for SCF Calculation103Generate POTCAR File with Default Setting104Generate POTCAR File with User Specified Potential105Generate POSCAR File from cif (no fractional occupations)106Generate POSCAR File from Material Studio xsd (retain fixes)107Reformat POSCAR File in Specified Order of Elements108Successive Procedure to Generate VASP Files and Check109Submit Job Queue02Mechanical Properties200Elastic-Constants Using Stress-Strain Method201Elastic-Constants Using Energy-Strain Method202Mechanical Properties from ELASTIC_TENSOR(_2D).in file203Elastic-Constants and Mechanical Properties from OUTCAR file204Spatial-Dependent Mechanics from ELASTIC_TENSOR(_2D).in file205Equation-of-State Fitting03K-Path for Band-Structure3011D Structure3022D Structure303Bulk Structure304K-Path for Wannier90 Code305K-Path for Phonopy Code306K-Path for CP2K Code309Visualize K-Path in First Brillouin Zone04Structure Editor400Redefine Lattice401Build Supercell402Fix Selected Atoms403Move Selected Atoms404Delete Selected Atoms405Swap Axis of Lattice Vectors406Sort Atom Coordinates in Specified Direction407Apply Random-Displacement on Selected Atoms408Rotate Selected Atoms about Specified Rotation Axis409Add Atom in Specified Position410Substitute Selected Atoms411Copy Selected Atoms from Another Structure File412Convert Between Fractional and Cartesian Coordinates416Export CIF Format (*.cif)417Export PDB Format (*.pdb)418Export XCrySDen Format (*.xsf)419Export XYZ Format (*.xyz)05Catalysis-ElectroChem Kit501Thermal Corrections for Adsorbate502Thermal Corrections for Gas503Band Center (experimental)504Convert NEB-Path to PDB Format for Animation505Interpolate NEB Images Linearly507Imaginary Frequencies Correction508Bader2PQR (Shown in VMD by atomic charge)509Evaluate half life period for a first order reaction06Symmetry Analysis601Find Symmetry of Crystal602Find Primitive Cell603Find Standard Conventional Cell604Find Symmetrically Equivalent Atoms608Find Symmetry of Relaxed-Structure609Find Symmetry of Molecule or Cluster07Materials Databases702Computational 2D Monolayer Semiconductors705Computational 2D Semiconductor Heterostructures08Advanced Structure Models800Build Orthogonal Supercell801Build Vacuum Slab in Specified Direction802Build Random Substitutional Alloy803Build Surface by Specified Miller Indices804Build Heterostructure by Two Specified Slabs808Build Nanotube by Specified Orthogonal Slab821Build Nonequivalent Vacancy Defects in Supercell Model822Build Nonequivalent Substitution Defects in Supercell Model825Build Hexagonal Moire Superlattices826Build Nanorribon by Specified Chiral Vector827Build Nanotube by Specified Chiral Vector11Density-of-States111Total Density-of-States112Projected Density-of-States of Selected One Atom113Projected Density-of-States of Each Element114Projected Density-of-States of Selected Atoms115Projected Density-of-States of Selected Atoms and Orbitals116Local Density-of-States of Each Element117Total Density-of-States from EIGENVAL File118Projected Density-of-States from EIGENVAL and PROCAR Files119Projected Density-of-States of Specified K-Indexes120Projected Density-of-States of Specified Band-Indexes1233D Spatially-Resolved DOS in Specified Energy Range1243D Spatially-Resolved Magnetic DOS in Specified Energy Range1252D Plane-Averaged Spatially-Resolved DOS1262D Plane-Averaged Spatially-Resolved Magnetic DOS21Band-Structure211Band-Structure212Projected Band-Structure of Only-One-Selected Atom213Projected Band-Structure of Each Element214Projected Band-Structure of Selected Atoms215Projected Band-Structure by Element-Weights216The Sum of Projected Band for Selected Atoms and Orbitals233D Band-Structure231Generate KPOINTS File for 3D Band-Structure2323D Band-Structure for 2D Material2333D Band-Structure of HOMO & LUMO Bands [ISPIN=1 ONLY]25Hybrid-DFT Band-Structure250Generate KPOINTS Including Irreducible Kmesh and Band Edges251Generate KPOINTS for Hybrid Band-Structure Calculation252Band-Structure for Hybrid-DFT Calculation253Projected Band-Structure for Selected One Atom254Projected Band-Structure for Each Element255Sum of Projected Band-Structure for Selected Atoms256Projected Band-Structure by Element-Weights257Sum of Projected Band for Selected Atoms and Orbitals26Fermi-Surface261Generate KPOINTS File for Fermi-Surface Calculation262Fermi-Surface with XcrySDen format263Fermi-Surface with FermiSurfer format264Projected Fermi-Surface with FermiSurfer format265Sum of Projected Fermi-Surface for Selected Atoms & Orbitals266Fermi-Surface for 2D Materials267Projected Fermi-Surface for 2D Materials28Band-Structure Unfolding281Generate KPOINTS File for Band-Unfolding Calculation282Effective Band Structure (EBS)283Orbital-Projected EBS for Selected Atoms284Orbital-Projected EBS for Each Element285Sum of Orbital-Projected EBS for Selected Atoms & Orbitals31Charge-Density Analysis3102D Slice of Charge Density311Charge Density312Spin Density313Spin-Up & Spin-down Density314Charge-Density Difference3152D Linear-Average Charge Density3161D Planar-Average Charge Density3171D Macroscopic-Average Charge Density3181D Charge Density Along Specified Path320Build Supercell of Charge Density by Transformation Matrix325Scanning Tunneling Microscope (STM) Simulation328Export CHGCAR/PARCHG to XcrySDen .xsf format329Export CHGCAR/PARCHG to Gaussian .cube format42Potential Analysis4202D Slice of Potential4222D Linear-Average Potential4251D Potential Along Specified Path4261D Planar-Average Potential4271D Macroscopic-Average Potential428Export LOCPOT/ELFCAR to XcrySDen .xsf format429Export LOCPOT/ELFCAR to Gaussian .cube format430Build Supercell of Potential by Transformation Matrix51Wave-Function Analysis511Wave-Function in Real-Space with CHGCAR format512Wave-Function in Real-Space with Cube format513Wave-Function Parity (experimental)515Wave-Function Squared in Real-Space with CHGCAR format516Wave-Function Squared in Real-Space with Cube format62Magnetic Properties621Magnetic Anisotropy Energy65Spin-Texture651Generate KPOINTS File for Spin-Texture652Spin-Texture of Specified Band for 2D Material (SOC ONLY)653Spin-Texture of Specified Band for bulk Material (SOC ONLY)68Transport Properties681Generate KPOINTS File for Transport Calculation682Transport Properties Based on Boltzmann Theory71Optical Properties710Linear Optical Spectrums for Two-Dimensional Semiconductors711Linear Optical Spectrums for Bulk Semiconductors713Transition Dipole Moment from WAVECAR file714Dipole Moment Elements from WAVEDER file716Total Joint Density of States717Partial Joint Density of States719Spectroscopic Limited Maximum Efficiency72Molecular-Dynamics Kit721Mean Squared Displacement722Mean Squared Displacement Using FFT (Recommend)723Diffusion Coefficient & Ion Mobility from MSD.dat File725Pair Correlation Function from PCDAT File726Radial Distribution Function of Selected Elements727Velocity Autocorrelation Function728Vibrational DOS from Velocity Autocorrelation Function730Bond Length Distribution of Selected Elements731Bond Angle Distribution of Selected Elements736MD Trajectories of Selected Atoms with POSCAR Format737MD Trajectories of Selected Atoms with PDB Format78VASP2other Interface781VASP2BoltzTraP Interface788Normalized Trace of Interatomic Force Constant Tensors789Sort Phonon Band Structure for Phononpy91Semiconductor Kit911Band-Gap912Eeffective-Mass of Carrier (experimental)913Eeffective-Mass of HOMO & LUMO Bands [ISPIN=1 ONLY]914Angular-Dependent Effective-Mass and Fermi-Velocity917Fermi Velocity922D-Material Kit920Move Atomic-Layer to the bottom in z direction921Center Atomic-Layer in z direction922Resize Vacuum Thickness923Standardize 2D Crystal Cell926Stacking-dependent Potential Energy Surface927Band Edges Referenced to Vacuum Level for 2D Structure929Summary for Relaxed 2D Structure

VASPKIT中文手册（v 0.73)​

基本设置

VASPKIT安装​

【免费视频】VASPKIT功能介绍系列，解放你的双手​

VASP: vaspkit软件安装与催化中的常用功能​

VASPKIT：vasp 前处理，后处理程序包​

VASPKIT自动绘图设置教程​

如何调用VAPSKIT自动绘制能带图​

如何调用VASPKIT批量提取指定计算数据​

VASPKIT和ATOMKIT新增结构可视化功能助力材料研究​

01    VASP Input-Files Generator

DFT新手入门：VASPKIT生成模版INCAR​

VASPKIT快速创建输入文件​

手把手教你如何在VASPKIT设置赝势目录并自动生成赝势​

软件推荐（2）——使用VASPKIT快速进行结构优化到能带的计算​

VASPKIT——>VASP输入文件​

vaspkit翻译​

纯干货| VASP输入文件的生成和检查​

02    Mechanical Properties

基于应力-应变关系计算弹性常数—VASPKIT v1.2.0新功能​

基于能量-应变关系计算弹性常数—VASPKIT v1.00新功能​

计算2D弹性常数(杨氏模量)的两种方法对比[直接法｜Vs｜vaspkit]​

VASP_AIMD+VASPKIT计算含温力学性质​

bash+vasp+vaspkit能量应变计算弹性常数​

vaspkit计算弹性常数的对称性指定​

vaspkit计算弹性常数脚本补充​

VASP: 杨氏模量与泊松比​

VASPKIT——>小文章必备：弹性常数，杨氏模量，德拜温度​

VASPKIT1.0功能更新—EOS状态方程拟合​

如何计算状态方程？​

能量-应变关系计算弹性常数：VASP-vaspkit-ElasticPOST​

03    K-Path for Band-Structure

VASPKIT 1.2 支持全晶系K-Path自动生成​

第一布里渊与能带路径可视化​

Vaspkit 做杂化泛函能带计算方法​

04    Structure Editor

使用VASPKIT生成非整数倍扩胞结构​

ATAT输入文件lat.in快速生成（基于vasp输入文件）​

VASP输入文件快捷转化为QE输入文件（pwscf.in）​

VAPS结构优化（3）——Slab模型的固定​

05    Catalysis-ElectroChem Kit

VASPKIT校正分子自由能​

VASPKIT校正气体分子自由能​

Bader电荷与原子电荷着色图​

VASP: 吸附能与自由能修正​

VASP: DOS + D band center​

调用ATOMKIT搭建二维范德瓦尔斯异质结​

06    Symmetry Analysis

点群与晶体场（借助vaspkit加查表）​

07    Materials Databases

VASPKIT集成高通量计算数据库：探寻二维半导体新物性​

08    Advanced Structure Models

使用VASPKIT寻找正交超胞​

如何轻松构建异质结（只需两步）​

二等奖(异质结建模)-python+vaspkit​

VASPKIT最新版本新增构建异质结模型功能​

第一届VASPKIT 并行杯异质结建模一等奖作品分享​

11    Density-of-States

如何调用VAPSKIT自动绘制态密度图​

python入门[5] 实战篇：处理vaspkit DOS数据​

21    Band-Structure

深入分析能带结构(二)-VASPKIT能带图计算​

深入分析能带结构(三)-Origin画能带图​

深入分析能带结构(六)-对赝原子做投影，电子化合物(下)​

VASPKIT能带数据画图python脚本​

基于VASPKIT插值算法获取光滑的能带​

如何调用VASPKIT自动绘制投影能带图(上)​

让VASPKIT支持处理VASP6一步法(single-shot)能带计算结果​

vasp计算能带​

VASP:投影能带​

23    3D Band-Structure

如何调用VASPKIT自动绘制三维能带图​

VASP+VASPKIT绘制3维能带图​

深入分析能带结构(九)-3D能带图绘制​

25    Hybrid-DFT Band-Structure

VASP计算杂化能带详细步骤教程​

Vaspkit 做杂化泛函能带计算方法​

深入分析能带结构(十)-杂化泛函能带​

干货满满！| VASP中使用HSE06杂化泛函进行能带计算与分析（上）​

干货满满！| VASP中使用HSE06杂化泛函进行能带计算与分析（下）​

26    Fermi-Surface

基于VASPKIT的二维费米面绘制​

28    Band-Structure Unfolding

Calculate Band Unfolding-VASPKIT V1.00​

VASPKIT中轨道投影能带反折叠功能在二维异质结中的应用案例​

VASPKIT.1.2.4版本新增功能—支持处理非共线波函数相关功能​

深入分析能带结构(八)-缺陷态能带结构​

31    Charge-Density Analysis

巧用vaspkit作面平均电荷密度图​

VASPKIT计算电荷密度差​

VASP: 差分电荷密度​

VASP之vaspkit：面平均电荷密度图​

VASPKIT模拟STM​

42    Potential Analysis

VASPKIT如何计算功函数（work function）​

VASP使用经验分享第十二期：功函数计算及数据处理​

VASP:功函数​

VASP: 基础光催化​

51    Wave-Function Analysis

VASP+VASPKIT计算实空间波函数​

VASP：计算实空间轨道的电荷密度​

VASP计算分子的HOMO，LUMO​

62    Magnetic Properties

VASP从入门到入土：VASP+VASPKIT计算磁晶各向异性​

VASP: 磁矩+磁各向异性能​

如何可视化原子磁矩​

65    Spin-Texture

二维Spin-texture绘制​

68    Transport Properties

VASP+VASPKIT算电导率塞贝克系数等输运性质​

VASPKIT 1.3.1测试版新功能—基于玻尔兹曼输运理论计算输运性质​

71    Optical Properties

Transition Dipole Moment (VASPKIT Ver 1.00 or later)​

计算跃迁电偶极矩—VASPKIT v1.00新功能​

VASP之（六）VASP 的光学性质计算及 vaspkit 的安装与使用​

VASP: 基础光催化​

VASP+VASPKIT计算跃迁偶极矩​

72    Molecular-Dynamics Kit

VASPKIT计算速度自相关函数和vdos​

从AIMD到扩散系数​

锂电池计算模拟--AIMD算扩散系数、扩散能垒​

锂电池计算模拟--超详细NEB计算离子扩散系数方法​

91    Semiconductor Kit

深入分析能带结构(七)-VASPKIT计算有效质量​

再谈有效质量计算​

有效质量各向异性计算​

计算有效质量​

《VASP实用教程》第十七弹：两种计算有效质量的方法​

vasp入门到入土：能带篇之实战计算半导体载流子有效质量汇总合集​

二维半导体有效质量各项异性计算​

Phonon

如何调用VASPKIT自动绘制投影声子能带结构​

不调用Phononpy也能得到声子谱？​

VASP+phonopy计算声子群速与数据导出​

vaspkit处理声子群速Read omega报错​

phonopy声子群速数据绘图​

干货丨Phonopy计算声子群速度和数据导出​

Others 

VASP: vaspkit软件安装与催化中的常用功能​

不同版本VASPKIT具有不同功能列表，部分未有详细解释，请查看软件官网说明文档以及软件案例等进行了解。