mat-dft-lobster

You can extract COHP and ICOHP bonding analysis from VASP by projecting converged plane-wave wavefunctions onto a localized atomic-like basis using LOBSTER, which calculates chemically interpretable bonding properties and projected DOS.

Running LOBSTER calculations with remote HPC execution avoids inefficient transfer of very large WAVECAR files. You can execute the workflow remotely by setting calculation_type to lobster and execution_mode to remote.

You can plot COHP data from a LOBSTER calculation by using the included Python analysis script to load COHPCAR.lobster data and generate plots for quick chemical bonding interpretation using LobsterPy-based tooling.

Yes, you can automate a VASP to LOBSTER computational flow by orchestrating an atomate2 VaspLobsterMaker DAG, which generates and executes a Relax, Static, and Lobster sequence appropriate for WAVECAR-based projections.

Yes, the workflow supports pymatgen and lobsterpy for parsing localized orbital projections, using LobsterPy-based tooling to parse and plot COHPCAR.lobster outputs from the VASP electronic-structure projection.

You need LOBSTER projections for semiconductor or atomistic materials bonding analyses when your research requires localized orbital projections and bonding integrands like ICOHP to assess covalency from large plane-wave DFT outputs.