kg4vasp

Official Resources

• Source Repository: https://github.com/conodipaola/kg4vasp
• License: See repository

Overview

kg4vasp is a post-processing workflow for computing transport properties using the generalized Kubo-Greenwood approach from first-principles molecular dynamics with VASP. It is intended for calculating electrical conductivity and related quantities from VASP matrix elements and/or compatible inputs.

Scientific domain: Electronic transport, Kubo-Greenwood conductivity, first-principles MD post-processing
Target user community: VASP users computing conductivity/transport coefficients from MD trajectories

Theoretical Methods

• Generalized Kubo-Greenwood formalism

Capabilities (CRITICAL)

• Electrical conductivity (frequency-dependent and/or DC depending on workflow)
• Derived transport quantities supported by the workflow (see repository)

Inputs & Outputs

• Input formats: VASP outputs and/or intermediate files as required by kg4vasp (see repository README)
• Output data types: Transport coefficients in tabulated form; plots/scripts (repository dependent)

Interfaces & Ecosystem

• VASP focused; includes patching instructions for specific versions (see repository)

Limitations & Known Constraints

• Depends on VASP version compatibility and available matrix element outputs.

Verification & Sources

Primary sources:

1. Source repository: https://github.com/conodipaola/kg4vasp

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: PUBLIC