DFT Server

Use this skill for DFT first-principles work: SSH setup, server status, $DFT_SERVER_WORK_ROOT project directories, VASP, VASPkit, Wannier90, WannierBerri, WannierTools, WannSymm, and Slurm job submission.

Agent Files

Load only the relevant file from agents/:

quickstart.md       common commands and entry points
server.md           login, server parameters, installed software, layout
dft-assistant.md    self-service DFT input generation and confirmation
submission.md       Slurm scripts, submission, and pre-submit checks
vasp.md             VASP checks and run choices
vaspkit.md          VASPkit usage and warnings
wannier90.md        Wannier90 and postw90
wannierberri.md     WannierBerri Python workflows
wanniertools.md     WannierTools workflows
wannsymm.md         WannSymm workflows

Defaults

SSH target: dft-server
Work root: $DFT_SERVER_WORK_ROOT
Default generated job: cpu partition, 1 node, 60 tasks, 2000:00:00

Create new Codex-managed calculations only under $DFT_SERVER_WORK_ROOT unless the user explicitly asks otherwise. Use clear names such as FeS_relax_20260512, CuCrTe2_soc_v1, or MnBi2Te4_wannier_ahc.

Core Safety

Default to read-only inspection. Do not submit, cancel, delete, overwrite, or move calculation files unless the user explicitly asks.

Never store the server password. First-time password use is only for scripts/dft_server_setup_key.sh, which installs SSH key login.

Always preview before writing inputs or submitting jobs when the target, mode, or required files are not completely clear.

Do not run VASPkit task 109 as an automatic safe check on this server; it was observed to submit a VASP job.

References

VASP: https://vasp.at/wiki/The_VASP_Manual
VASPkit: https://vaspkit.com
Wannier90: https://wannier90.readthedocs.io/en/latest/
WannierBerri: https://wannier-berri.org/index.html
WannierTools: http://www.wanniertools.com