4. Quick Start

This page shows the minimal steps required to run NEP-kappa.

4.1. Prepare a structure

Use the example structure builder:

python Structure/build_and_relax_prim.py --model film --thick 8 --vac 15
python Structure/build_and_relax_prim.py --model wire --thick 8 --vac 15
python Structure/build_and_relax_prim.py --model bulk

This writes:

  • Structure/POSCAR

You may also use your own structure file and pass it later with --poscar.

4.2. Run the workflow

Using an input file:

python nepkappa.py input_1.txt

or

python nepkappa.py input_2.txt

Using direct command-line arguments:

python nepkappa.py \
  --poscar Structure/POSCAR \
  --nep_model NEP/Si_2025_Xuke.txt \
  --do_relax false \
  --dim 4 4 1 \
  --mesh 21 21 1 \
  --temps 100 1000 50 \
  --fc2fc3 true \
  --use_hiphive false \
  --method rta \
  --wigner true

Note

For input-file syntax and parameter details, see Input Files.

4.3. Typical outputs

Depending on the selected workflow, typical output files include:

  • POSCAR_relaxed

  • phono3py_disp.yaml

  • hiphive_model.fcp

  • fc2.hdf5

  • fc3.hdf5

  • kappa-mXXXXX.hdf5