hse06

Automate PBE -> HSE06 -> DOS workflows with Bash, input checks, OUTCAR stage gates, and resumable structure handoffs. VASP/POTCAR not included.

Hands-on VASP tutorial: relax 2H-MoS2 with PBE+D3, then compare PBE and HSE06 band structures with KPOINTS_OPT and pymatgen. Inputs and scripts only.

Benchmark database (gaps + ARPES bandwidths) for testing electronic-structure methods on the band-gap problem. 13 materials (8 semiconductors + 5 simple insulators) with experimental data and LDA/HSE06/PBE0/GW reference values. Companion harness for the EFT dual-fermion pseudopotential extension.