Chengcheng-Xiao

VASP_OPT_AXIS

Fix lattice component(s) during relaxation in VASP

VASP2WAN90_v2_fix

An updated version of the VASP2WANNIER90v2 interface

mpiPyMC

A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.

Tools

DFT post processing tools

Periodic_NBO

Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry

WOBSTER

Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction

wanSOC

Add on-site SOC to Wannier Hamiltonian.

VASP_LOL

VASP - Localized Orbital Locator + Electron Localizability Indicator

VASP_DF2-C09

This repo adds vdW-DF2-C09 exchange correlation functional to VASP

wanPB

Converting Wannier90's Hamiltonian to pybinding compatible format.

Chengcheng-Xiao.github.io

Personal Blog

p4vasp

p4vasp, the VASP Visualization Tool

SSAdNDP

DFT_vim_syntax

My vim syntax hightlight for DFT packages

CP2K_tools

Codes for preparing/postprocessing CP2K input/output files

WanOCC

Wannier occupation matrix

PTCL

Periodic Table - Command Line version

Chengcheng-Xiao

homebrew-extras

Some Homebrew formulae.

VaspBandUnfolding

a python class for dealing with VASP WAVECAR.

RotSph

Rotation Matrix for Real Spherical Harmonics

autograd

Efficiently computes derivatives of numpy code.

jsmol-models

onetep-tutorials-mkdocs

Tutorials for the ONETEP Linear-Scaling DFT Code

pyband

band plot using python matplotlib

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

serverless-dns

The RethinkDNS resolver that deploys to Cloudflare Workers, Deno Deploy, Fastly, and Fly.io

Slides

sumo

Heavyweight plotting tools for ab initio calculations

tutorials-ccx

Tutorials for the ONETEP Linear-Scaling DFT Code