Route VASP DFT requests to task-specific subskills based on user intent. Use when the user asks for VASP workflows and you must decide between static SCF, relaxation, DOS, or band-structure task preparation. This orchestration skill does not own detailed input generation logic; it dispatches to the correct VASP subskill and enforces consistent handoff to submission skills.
Use this skill as the top-level VASP orchestration layer.
This skill routes the request to one task-specific VASP subskill path:
dft-vasp/staticdft-vasp/relaxdft-vasp/dosdft-vasp/bandThis router skill should:
This router skill should not:
The user must provide enough starting context:
static / relaxdos / band when requiredIf prerequisites are missing, stop and ask for them.
dft-vasp/static.dft-vasp/relax.dft-vasp/dos.dft-vasp/band.All subskills should use vaspkit for KPOINTS and POTCAR generation rather than manual file creation. This ensures:
Pb_d)Standard workflow:
# Generate KPOINTS + POTCAR in one step (spacing = 0.04 Å⁻¹)
echo -e "102\n1\n0.04" | vaspkit
# Or POTCAR only
echo -e "103" | vaspkit
Prerequisite: ~/.vaspkit must define PBE_PATH (or LDA_PATH) pointing
to the VASP pseudopotential library. See dft-vasp/static for detailed
vaspkit usage and k-spacing guidelines.
dpdisp-submitVASP is the most common DFT backend for generating NEP training labels.
dft-vasp/static for single-point energy+force+stress
on perturbed structures. Recommended settings: EDIFF = 1e-6, PREC = Accurate.dft-vasp/relax to obtain equilibrium geometry
before perturbation sampling for NEP.GPUMD/tools/Format_Conversion/vasp2xyz or dpdata-cli:
uvx dpdata OUTCAR -i vasp/outcar -O train.xyz -o extxyz
dpdisp-submit for HPC execution.Provide: