Parsing DFT Outputs

Parsing DFT Outputs#

dftio provides a unified command-line interface for parsing the output of various Density Functional Theory (DFT) software packages. This guide provides detailed instructions and examples for each supported program.

General Usage#

The primary command for all parsing tasks is dftio parse. The two most important arguments are:

  • --mode: Specifies the DFT code you are parsing (e.g., abacus, vasp).

  • --root: The path to the directory containing the DFT calculation output files.

You can also specify what data to extract using flags like --hamiltonian, --overlap, --eigenvalue, and --structure.

ABACUS#

To parse an ABACUS calculation, you need to point dftio to the output directory that contains the running_scf.log file and the sparse matrix files.

dftio parse \
  --mode abacus \
  --root /path/to/abacus/output \
  --hamiltonian \
  --overlap \
  -o /path/to/save

This command will extract the Hamiltonian and overlap matrices and save them to the specified output directory.

VASP#

For VASP, dftio needs access to files like OUTCAR, POSCAR, EIGENVAL, and KPOINTS.

dftio parse \
  --mode vasp \
  --root /path/to/vasp/calculation \
  --eigenvalue \
  -o ./parsed_vasp_data

This will parse the eigenvalues and k-points, which can then be used to plot a band structure.

SIESTA#

The SIESTA parser looks for files such as .TSHS (for the Hamiltonian and overlap) and .bands (for the band structure).

dftio parse \
  --mode siesta \
  --root /path/to/siesta/output \
  --hamiltonian \
  --overlap \
  --band \
  -o ./siesta_parsed

Gaussian#

Gaussian output is typically contained in a single .log file. dftio can parse multiple directories containing these log files.

dftio parse \
  --mode gaussian \
  --root /path/to/gaussian/calculations \
  --nproc 4 \
  -o ./gaussian_parsed

In this example, dftio will search for .log files in the subdirectories of /path/to/gaussian/calculations and process them in parallel using 4 processes.

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