dft-server

# 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/`: ```text 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 ```text 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 ```text 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 ```