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...
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...
13) l-m Decomposed DOS 21) Band-Structure 22) Projected Band-Structure 23) 3D Band-Structure for Two-Dimensional Materials 24) One Specific Band-Structure === Charge Density & Potential Options === 31) CHG Density 32) Spin Density 33) Spin-Up & -Down Density 34) CHG Difference 35) Sp...
3D Band Structure In solid-state physics, the most usual electronic band structure (or simply band structure) is 2D band structure, which shows the energy change along the K-path line. VASPKIT can also do 3D band structure, which select K-path on a surface of Irreducilbe Brillouin zone. ...
Updated 3D Band-Structure utility to sample k-mesh in the irreducible Brillouin zone (task 231); Updated to spglib 1.16.0; Updated K-Path utility to suppport triclinic system (task 303); Implemented the libTetraBZ library to perform Brillouin-zone integration by using the tetrahedron method. ...
* Added support for 3D Band-Structure for Two-Dimensional Materialsi;* Added support for E...
5. VASPKIT first reads the equilibrium structure from POSCAR in which both lattice parameters and atomic positions are fully relaxed. In addition, the dimensionality of material (either 2D or 3D) and number of applied strain 𝜺𝜺\boldsymbol{\varepsilon} need to be specified as input. For ...
是一个难得的VASP自动生成POTCAR,VASP作图处理软件功能丰富工具的软件。使用者不需要去写复杂的代码,全部由VASPKIT搞定,目前使用较新的版本了1.00 代码片段和文件信息 % An example for the visualization of 3D-bandstructure for graphene by using MATLABclcclear kx_mesh=load(‘KX.grd‘); ky_mesh=load(‘KY...
* Added support for 3D Band-Structure for Two-Dimensional Materialsi; * Added support for Eeffective-Mass Calculator (experimental); * Added supoort for Reading One Specified Band; * Minor bug fixes and further optimisations. 下载提醒:APP中打开可直接下载,点击下载 vaspkit.0.50.tar.gz 返回小木...
Structure Toolkit 7) K-Mesh Generator 8) Band-Path Generator === Electronic Options === 11) Total Density-of-States 12) Projected Density-of-States 21) Band-Structure 22) Projected Band-Structure 23) 3D Band-Structure 25) Hybrid-DFT Band-Structure 26) Fermi-Surface Calculator === Charge ...