VASPKIT 功能及教程贴汇总

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-ID	Function
01	VASP Input-Files Generator
101	Customize INCAR File
102	Generate KPOINTS File for SCF Calculation
103	Generate POTCAR File with Default Setting
104	Generate POTCAR File with User Specified Potential
105	Generate POSCAR File from cif (no fractional occupations)
106	Generate POSCAR File from Material Studio xsd (retain fixes)
107	Reformat POSCAR File in Specified Order of Elements
108	Successive Procedure to Generate VASP Files and Check
109	Submit Job Queue
02	Mechanical Properties
200	Elastic-Constants Using Stress-Strain Method
201	Elastic-Constants Using Energy-Strain Method
202	Mechanical Properties from ELASTIC_TENSOR(_2D).in file
203	Elastic-Constants and Mechanical Properties from OUTCAR file
204	Spatial-Dependent Mechanics from ELASTIC_TENSOR(_2D).in file
205	Equation-of-State Fitting
03	K-Path for Band-Structure
301	1D Structure
302	2D Structure
303	Bulk Structure
304	K-Path for Wannier90 Code
305	K-Path for Phonopy Code
306	K-Path for CP2K Code
309	Visualize K-Path in First Brillouin Zone
04	Structure Editor
400	Redefine Lattice
401	Build Supercell
402	Fix Selected Atoms
403	Move Selected Atoms
404	Delete Selected Atoms
405	Swap Axis of Lattice Vectors
406	Sort Atom Coordinates in Specified Direction
407	Apply Random-Displacement on Selected Atoms
408	Rotate Selected Atoms about Specified Rotation Axis
409	Add Atom in Specified Position
410	Substitute Selected Atoms
411	Copy Selected Atoms from Another Structure File
412	Convert Between Fractional and Cartesian Coordinates
416	Export CIF Format (*.cif)
417	Export PDB Format (*.pdb)
418	Export XCrySDen Format (*.xsf)
419	Export XYZ Format (*.xyz)
05	Catalysis-ElectroChem Kit
501	Thermal Corrections for Adsorbate
502	Thermal Corrections for Gas
503	Band Center (experimental)
504	Convert NEB-Path to PDB Format for Animation
505	Interpolate NEB Images Linearly
507	Imaginary Frequencies Correction
508	Bader2PQR (Shown in VMD by atomic charge)
509	Evaluate half life period for a first order reaction
06	Symmetry Analysis
601	Find Symmetry of Crystal
602	Find Primitive Cell
603	Find Standard Conventional Cell
604	Find Symmetrically Equivalent Atoms
608	Find Symmetry of Relaxed-Structure
609	Find Symmetry of Molecule or Cluster
07	Materials Databases
702	Computational 2D Monolayer Semiconductors
705	Computational 2D Semiconductor Heterostructures
08	Advanced Structure Models
800	Build Orthogonal Supercell
801	Build Vacuum Slab in Specified Direction
802	Build Random Substitutional Alloy
803	Build Surface by Specified Miller Indices
804	Build Heterostructure by Two Specified Slabs
808	Build Nanotube by Specified Orthogonal Slab
821	Build Nonequivalent Vacancy Defects in Supercell Model
822	Build Nonequivalent Substitution Defects in Supercell Model
825	Build Hexagonal Moire Superlattices
826	Build Nanorribon by Specified Chiral Vector
827	Build Nanotube by Specified Chiral Vector
11	Density-of-States
111	Total Density-of-States
112	Projected Density-of-States of Selected One Atom
113	Projected Density-of-States of Each Element
114	Projected Density-of-States of Selected Atoms
115	Projected Density-of-States of Selected Atoms and Orbitals
116	Local Density-of-States of Each Element
117	Total Density-of-States from EIGENVAL File
118	Projected Density-of-States from EIGENVAL and PROCAR Files
119	Projected Density-of-States of Specified K-Indexes
120	Projected Density-of-States of Specified Band-Indexes
123	3D Spatially-Resolved DOS in Specified Energy Range
124	3D Spatially-Resolved Magnetic DOS in Specified Energy Range
125	2D Plane-Averaged Spatially-Resolved DOS
126	2D Plane-Averaged Spatially-Resolved Magnetic DOS
21	Band-Structure
211	Band-Structure
212	Projected Band-Structure of Only-One-Selected Atom
213	Projected Band-Structure of Each Element
214	Projected Band-Structure of Selected Atoms
215	Projected Band-Structure by Element-Weights
216	The Sum of Projected Band for Selected Atoms and Orbitals
23	3D Band-Structure
231	Generate KPOINTS File for 3D Band-Structure
232	3D Band-Structure for 2D Material
233	3D Band-Structure of HOMO & LUMO Bands [ISPIN=1 ONLY]
25	Hybrid-DFT Band-Structure
250	Generate KPOINTS Including Irreducible Kmesh and Band Edges
251	Generate KPOINTS for Hybrid Band-Structure Calculation
252	Band-Structure for Hybrid-DFT Calculation
253	Projected Band-Structure for Selected One Atom
254	Projected Band-Structure for Each Element
255	Sum of Projected Band-Structure for Selected Atoms
256	Projected Band-Structure by Element-Weights
257	Sum of Projected Band for Selected Atoms and Orbitals
26	Fermi-Surface