hkqai/vasp-ase
skills/vasp-ase/SKILL.md
Professional skill for setting up, executing, and debugging VASP DFT calculations using the Atomic Simulation Environment (ASE).
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SKILL.md
- name:
- vasp-ase
- description:
- Professional skill for setting up, executing, and debugging VASP DFT calculations using the Atomic Simulation Environment (ASE).
VASP ASE Skill
This skill allows the agent to interface with VASP on high-performance computing (HPC) systems like the DGX A100. It focuses on using ASE as the wrapper for clean Pythonic control.
🛠 Prerequisites
- Environment Variables:
VASP_PP_PATHmust point to the directory containingpotpaw_PBE, etc. - Dependencies:
aseandpymatgen(optional but recommended for analysis) must be installed in the(base)conda environment. - VASP Executable: Access to
vasp_std,vasp_gam, orvasp_ncl.
📜 Execution Instructions
1. Setup & Initialization
Always initialize the VASP calculator using the ase.calculators.vasp.Vasp class.
- Default Check: If the user doesn't specify, use
xc='PBE',kpts=(4, 4, 4), andencut=520. - Parallelization: On this DGX system, use
mpirunorsrun. Example command:command='mpirun -np 16 vasp_std > vasp.out'
2. Geometry Optimization Template
from ase.io import read
from ase.calculators.vasp import Vasp
from ase.optimize import BFGS
atoms = read('POSCAR')
calc = Vasp(directory='run_dir',
command='mpirun -np 16 vasp_std',
xc='PBE',
encut=520,
ismear=0,
sigma=0.05,
lreal='Auto',
nsw=100,
ibrion=2)
atoms.set_calculator(calc)
energy = atoms.get_potential_energy()
3. Error Handling & Troubleshooting
If a calculation fails, the agent should parse OUTCAR or stdout and apply these fixes:
| Error/Issue | Diagnostic | Fix Strategy |
| :--- | :--- | :--- |
| Electronic Convergence | NELM reached without dE < ediff | Set ALGO = Normal or Fast; increase NELM to 100; try AMIX = 0.2. |
| Ionic Convergence | Max steps reached | Restart from the last CONTCAR; check if forces are oscillating. |
| Memory/A100 Crash | Segmentation fault | Reduce NCORE or KPAR; ensure LREAL = Auto. |
| Missing POTCAR | RuntimeError: POTCAR not found | Verify VASP_PP_PATH is exported in ~/.bashrc. |
🧪 Validation Step
Before running large productions, the agent should run a "Dry Run" by setting LSTOP = .TRUE. in the INCAR or running a single-point energy on a 2-atom cell to verify the environment pathing.
📂 Output Management
- Always capture
energy_free,forces, andstress. - Store results in a structured JSON or CSV for the user to download from the DGX server.
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