dft

Description: Calculates single-point energies using external DFT programs such as VASP or ABACUS.

Input Parameters

Usage:

NepTrain dft <model_path> [options]

Options:

  • <model_path> Structure path or file (supports xyz and vasp formats).

  • -dir, --directory Directory for DFT calculations. Default: ./cache/<software>.

  • -o, --out Output file path for calculated structure. Default: ./<software>_scf.xyz.

  • -a, --append Append to output file. Default: False.

  • -g, --gamma Use Gamma-centered k-point scheme. Default: False.

  • -n, -np Number of CPU cores. Default: 1.

  • --in Path to INCAR/INPUT file. Default: ./INCAR for VASP, ./INPUT for ABACUS.

  • -kspacing, --kspacing Set k-spacing value.

  • -ka Set k-points as 1 or 3 numbers (comma-separated). Default: [1, 1, 1].

  • --vasp Use VASP for the calculation (default).

  • --abacus Use ABACUS for the calculation.

Output

The selected DFT program is invoked to perform single-point energy calculations. Results and standard output are stored in --directory (default ./cache/<software>). Processed structures are written to the file specified by --out.

Example

To calculate single-point energies for all structures in the structure folder using the default VASP backend:

NepTrain dft structure -g

To run the same task with ABACUS and a custom input template:

Tip

At present, the pseudopotential and orbital files must be placed in the working directory.

NepTrain dft structure --abacus --in ./INPUT