DFT-Tutorials: First-Principles Calculation Tutorials & Scripts¶

VASP · Gaussian · CP2K · OpenMX — beginner to advanced ｜ ready-to-run inputs ｜ helper scripts ｜ curated GitHub resources

A comprehensive, practical collection of density functional theory (DFT) tutorials (written in Simplified Chinese, with English chapter subtitles) for VASP, Gaussian, CP2K and OpenMX: installation, input files, convergence tests, geometry/cell optimisation, band structure & DOS, hybrid functionals, DFT+U, spin-orbit coupling, surfaces & adsorption, transition states (NEB/IRC), phonons, ab initio molecular dynamics, TD-DFT excited states, solvation, NBO/charge analysis, electron transport and more. Every chapter ships runnable example inputs, keyword-by-keyword explanations, troubleshooting tips and references, plus Python/Bash helper scripts.

📖 Read online (searchable website): https://zenggs05.github.io/DFT-Tutorials/

Currently 65 chapters, 152 example input sets, 44 scripts, and a curated index of 230+ related GitHub repositories.

Contents¶

Section	Scope	Entry
VASP	plane-wave PAW code for solids, surfaces and catalysis	VASP/README.md
Gaussian	Gaussian-basis quantum chemistry for molecules, reactions and spectra	Gaussian/README.md
CP2K	GPW mixed-basis code for large-scale AIMD and QM/MM	CP2K/README.md
OpenMX	numerical atomic orbitals for magnetism, transport and O(N) methods	OpenMX/README.md
Common	Linux/HPC, modelling, ASE/pymatgen, visualisation, learning path	Common/README.md
NEP/GPUMD scripts	ML-potential dataset generation, NEP analysis, GPUMD thermal transport plots	Scripts/README.md
Resources	230+ curated GitHub repositories and official docs	Resources/github-repos.md

Chapter index¶

VASP¶

#	Topic	中文标题
1	Installing & Compiling VASP 6 on CPU/GPU and Submitting Jobs	第1章环境准备、VASP 编译安装（CPU/GPU）与作业提交
2	VASP INCAR, POSCAR, KPOINTS, POTCAR & Output Files Explained	第2章四大输入文件与输出文件全解析
3	Convergence Tests & Accuracy Control in VASP: ENCUT, k-points, SIGMA	第3章收敛测试与计算精度控制
4	Structure Relaxation & Equation of State with VASP	第4章结构优化与状态方程
5	Band Structure & DOS with VASP, incl. KPOINTS_OPT	第5章能带结构与态密度（含 KPOINTS_OPT）
6	Hybrid Functionals & meta-GGA in VASP: HSE06, r2SCAN, mBJ	第6章杂化泛函与 meta-GGA（HSE06 / r2SCAN / mBJ）
7	Magnetism, DFT+U & Spin-Orbit Coupling with VASP	第7章磁性、DFT+U 与自旋轨道耦合
8	van der Waals Corrections, 2D & Layered Materials with VASP	第8章范德华修正、二维与层状材料
9	Surface Slabs, Surface Energy, Work Function & Dipole Correction with VASP	第9章表面模型、表面能、功函数与偶极校正
10	Adsorption, Catalysis, Free Energy and Implicit Solvation with VASP	第10章吸附、催化与自由能（含隐式溶剂）
11	Transition-State Search in VASP: NEB, CI-NEB and Dimer with VTST	第11章过渡态搜索：NEB / CI-NEB / Dimer（VTST）
12	Phonons with VASP and phonopy: Finite Displacement and DFPT	第12章声子：phonopy 有限位移与 DFPT
13	Elastic Constants & Mechanical Properties with VASP	第13章弹性常数与力学性质
14	Dielectric & Optical Properties with VASP: LOPTICS / LEPSILON / LCALCEPS	第14章介电与光学性质
15	Ab Initio MD & Machine-Learned Force Fields in VASP	第15章从头算分子动力学与机器学习力场
16	Charge & Bonding Analysis with VASP	第16章电荷与成键分析：Bader、差分电荷、ELF、STM、COHP
17	Advanced Electronic Structure with VASP	第17章高级电子结构：Wannier90、有效质量、能带反折叠、费米面与拓扑
18	VASP Post-processing, Automation & Troubleshooting	第18章后处理生态、自动化与报错排查

Gaussian¶

#	Topic	中文标题
1	Getting Started with Gaussian 16 and GaussView 6	第1章环境准备与第一个 Gaussian 计算
2	Gaussian Input File Anatomy: Link 0, Route, Molecule Specification and Link1	第2章输入文件结构详解
3	Choosing DFT Functionals, Dispersion Corrections, Basis Sets and ECPs in Gaussian 16	第3章方法、泛函与基组选择（含 Gen/GenECP 与赝势）
4	Single-Point Energy & SCF Convergence in Gaussian 16	第4章单点能计算与 SCF 收敛技巧
5	Geometry Optimization with Gaussian 16	第5章几何优化
6	Frequencies, IR/Raman & Thermochemistry in Gaussian 16	第6章频率计算、红外拉曼与热化学
7	Transition State Search & IRC with Gaussian 16	第7章过渡态搜索与 IRC 验证
8	Rigid & Relaxed PES Scans in Gaussian 16	第8章势能面扫描（刚性与柔性扫描）
9	Implicit Solvation with PCM & SMD in Gaussian 16	第9章隐式溶剂模型 PCM/SMD
10	Excited States with Gaussian TD-DFT: UV-Vis, Fluorescence & ECD	第10章激发态 TD-DFT：UV-Vis、荧光发射与 ECD
11	NMR Chemical Shifts, J-Couplings, Polarizability & Molecular Properties with Gaussian	第11章 NMR 化学位移与其他分子性质
12	Population Analysis, NBO & ESP/RESP Charges with Gaussian	第12章布居分析、NBO 与静电势/RESP 电荷
13	Open-Shell Systems, Wavefunction Stability & Broken-Symmetry DFT in Gaussian	第13章开壳层体系、波函数稳定性与 Broken-Symmetry
14	Noncovalent Interactions & Counterpoise BSSE Correction in Gaussian	第14章弱相互作用与 BSSE（Counterpoise）
15	ONIOM Multilayer Methods & QM/MM in Gaussian	第15章 ONIOM 多层方法与 QM/MM
16	Checkpoint Files, cubegen & Multiwfn Post-processing	第16章检查点文件、cubegen 与 Multiwfn 后处理
17	Running Gaussian 16 on HPC: Job Scripts, Parallelism & Batch Jobs	第17章作业脚本、并行与批量计算
18	Gaussian Error Messages & a Complete Research Workflow	第18章常见报错排查大全与完整研究流程案例

CP2K¶

#	Topic	中文标题
1	Introduction, Versions & Installation of CP2K	第1章 CP2K 简介、版本与安装
2	CP2K Input File Structure & First Calculation	第2章输入文件结构与第一个计算
3	GPW/GAPW Methods, Gaussian Basis Sets & GTH Pseudopotentials in CP2K	第3章 GPW/GAPW 方法、基组与赝势
4	Converging CUTOFF & REL_CUTOFF in CP2K	第4章 CUTOFF / REL_CUTOFF 收敛测试
5	SCF Convergence in CP2K: OT, Diagonalization, Smearing & Restart	第5章 SCF 策略：OT、对角化、展宽与重启
6	Periodic Systems, Slab Models & k-Points in CP2K	第6章周期性体系、表面模型与 k 点
7	Geometry & Cell Optimization with CP2K	第7章几何优化与晶胞优化
8	Dispersion, Spin Polarization & DFT+U in CP2K	第8章色散校正、自旋极化与 DFT+U
9	Hybrid Functionals & ADMM in CP2K	第9章杂化泛函与 ADMM
10	DOS, PDOS & Band Structure with CP2K	第10章电子结构分析：DOS、PDOS 与能带
11	Cube Files, Charge Analysis & Work Function in CP2K	第11章实空间性质：cube 文件、电荷分析与功函数
12	Transition-State Search in CP2K: CI-NEB & Dimer	第13章过渡态搜索：NEB 与 Dimer
13	Vibrational Analysis, IR Intensities & Thermochemistry with CP2K	第14章振动分析、红外与热化学

OpenMX¶

#	Topic	中文标题
1	OpenMX Overview, Versions & Learning Path	第1章 OpenMX 概述、版本与学习路线
2	Compiling and Installing OpenMX 4.0	第2章编译与安装（Intel / GCC / ScaLAPACK / ELPA / WSL / deb / Docker）
3	OpenMX Input File and First Calculation: Methane	第3章输入文件结构与第一个计算（甲烷分子）
4	Choosing PAO Basis Sets & VPS Pseudopotentials in OpenMX	第4章基组 PAO 与赝势 VPS 的选择
5	SCF Settings, k-Point Sampling & Convergence Tests in OpenMX	第5章 SCF 参数、k 点与收敛测试
6	Geometry & Cell Optimization, Equation of State and NEB with OpenMX	第6章结构优化、晶胞优化、状态方程与 NEB
7	Ab Initio Molecular Dynamics with OpenMX	第7章第一性原理分子动力学
8	Band Structure, Automatic k-Path & Band Unfolding with OpenMX	第8章能带结构（含自动 k 路径与能带展开）
9	DOS, PDOS, COHP/COOP & Optical Properties with OpenMX	第9章态密度 DOS/PDOS、COHP 与光学性质
10	Charge Analysis, Molecular Orbitals & Cube Visualization with OpenMX	第10章电荷分析、分子轨道与 cube 可视化
11	Spin Polarization, Noncollinear Magnetism & Exchange Coupling with OpenMX	第11章自旋极化、非共线磁性与交换耦合
12	Spin-Orbit Coupling & Topological Properties with OpenMX	第12章自旋轨道耦合与拓扑性质
13	DFT+U with Hubbard U and Hund's J in OpenMX	第13章 DFT+U（Hubbard U 与 Hund J）
14	Surfaces & Interfaces in OpenMX: ESM, Work Function & Charge Doping	第16章表面与界面：ESM、功函数、电荷掺杂
15	Electron Transport with NEGF in OpenMX	第17章 NEGF 电子输运

Common¶

#	Topic	中文标题
1	Setting up a DFT Computing Environment: Linux/WSL, conda, SSH & File Transfer	第1章计算环境搭建：Linux/WSL、conda、集群登录与文件传输

Quick start¶

git clone https://github.com/zenggs05/DFT-Tutorials.git
cd DFT-Tutorials
python VASP/scripts/plot_band.py -h   # every script supports -h

Note

No proprietary source code, binaries or VASP POTCAR files are included; examples explain how to generate them.

Contributing¶

Issues and pull requests are welcome. If you find this useful, please give it a ⭐ star!

Citation & license¶

Use Cite this repository on GitHub (CITATION.cff). Tutorials and scripts are MIT-licensed; CP2K/data/ comes from the CP2K project under GPL-2.0-or-later.