Supported DFT Packages

Supported DFT Packages#

dftio supports a variety of DFT software packages. The level of support for each package (i.e., which data types can be parsed) is summarized below.

Summary of Support#

Package

Structure

Eigenvalues

Hamiltonian

Density Matrix

Overlap Matrix

ABACUS

✅

✅

✅

✅

✅

RESCU

✅

—

✅

—

✅

SIESTA

✅

✅

✅

✅

✅

Gaussian

✅

—

✅

✅

✅

VASP

✅

✅

—

—

—

PYATB

✅

✅

—

—

—

Parser Details#

Here is a brief overview of the files each parser typically reads to extract data.

ABACUS#

The ABACUS parser (--mode abacus) reads several files from the output directory to construct the system.

  • Structure: STRU

  • Hamiltonian/Overlap: data-HR-sparse_SPIN0.csr (real-space Hamiltonian) and data-SR-sparse_SPIN0.csr (overlap matrix).

  • Eigenvalues: BANDS_1.dat

VASP#

The VASP parser (--mode vasp) is primarily used for structures and band structure data.

  • Structure: OUTCAR or POSCAR

  • Eigenvalues & k-points: EIGENVAL and KPOINTS

SIESTA#

The SIESTA parser (--mode siesta) extracts the real-space Hamiltonian and other matrices.

  • Structure, Hamiltonian, Overlap: Reads the *.TSHS (TranSIESTA Hamiltonian/Overlap) file. The file extension is specified via the --prefix argument (e.g., --prefix Au_cell for Au_cell.TSHS).

  • Density Matrix: *.DM

  • Eigenvalues: *.bands

Gaussian#

The Gaussian parser (--mode gaussian) can parse data from log files.

  • Structure, Hamiltonian, Overlap, Density Matrix: Reads from Gaussian log files (.log) or formatted checkpoint files (.fchk).

RESCU#

The RESCU parser (--mode rescu) reads data from .mat files.

  • Structure, Hamiltonian, Overlap: Extracts data from the main output file, typically named something like al_lcao_scf.mat.

PYATB#

The PYATB parser (--mode pyatb) is used for parsing data from the Python-based tight-binding (pyatb) tool.

  • Structure & Eigenvalues: Reads data from pyatb’s standard output formats.

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