mat-dft-lobster

Goal

To calculate advanced chemical bonding properties—like Crystal Orbital Hamilton Populations (COHP), atomic charges, projected DOS, and bonding integrands (ICOHP)—by projecting converged plane-wave Density Functional Theory (DFT) wavefunctions onto a localized, atomic-like basis set using the LOBSTER code.

Background

Standard plane-wave DFT (e.g., VASP) distributes electron density uniformly across reciprocal space, which is computationally robust but lacks explicit chemical intuition regarding localized bonds. LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) takes the massive WAVECAR from VASP and projects it back to an atomic orbital basis to recover classical chemical bonding insights.

Because WAVECAR files are extremely large (often tens or hundreds of gigabytes), LOBSTER analysis must be performed on the same remote node directly after the VASP static loop. The atomate2 VaspLobsterMaker automates this sequentially (Relax -> Static -> Lobster) and ensures the massive WAVECAR is deleted once the projection completes.

Installation

LOBSTER is free to download for non-commercial use from http://www.cohp.de/.

To use this skill, deploy the compiled lobster binary to your remote HPC worker or local testing environment and ensure its path is exported in your environment PATH. All required Python packages (lobsterpy, ijson) are already provided by the atomate2-agent environment.

Instructions