Generate Quantum ESPRESSO DFT input tasks from a user-provided structure plus user-specified DFT settings. Use when the user wants to prepare QE calculations such as SCF, NSCF, relax, vc-relax, MD, bands, DOS, or phonons starting from a structure file or coordinates together with pseudopotentials, functional choice, cutoffs, k-point settings, smearing, spin/charge, and convergence parameters. This skill prepares the QE task only; use a separate submission skill such as dpdisp-submit to submit the generated task.
Use this skill to build a QE DFT task from a user-provided structure and DFT settings.
This skill should:
This skill should not:
If the user wants the task submitted, hand off to another skill such as dpdisp-submit after the QE task is generated.
The user must provide a structure.
Do not generate a QE task without a user-provided structure source. If the structure is missing, stop and ask for it.
Use this bundled example-plus-layout pattern as the reference:
assets/pw-water-0.inopenclaw_input/ containing files such as structure.xyz and CELLTreat this as the canonical pattern for what the user is expected to provide and what this skill is expected to generate.
The structure format does not need to be fixed to xyz. If the user provides another reasonable atomistic structure format, convert or normalize it as needed. When format conversion is needed, use the dpdata-cli skill.
For periodic systems, ensure cell information is preserved. If a plain xyz file is used, cell data must be provided separately, for example through a CELL file.
For a concrete file-oriented workflow, see references/commands-and-workflow.md.
dpdisp-submit.Do not generate a formal QE task unless these are known or explicitly confirmed:
calculationinput_dftecutwfcpseudo_dirThese should normally be confirmed rather than guessed:
vdw_corr when dispersion may matterecutrho when relevant to the pseudopotential family or workflowK_POINTS setting, for example gamma or an automatic meshconv_threlectron_maxstepAlso collect task-dependent parameters when relevant.
For relax / vc-relax:
forc_conv_thretot_conv_thrcell_dofree for vc-relaxFor md:
nstepdtion_temperaturetempwion_dynamicsFor spin-polarized or magnetic systems:
nspinstarting_magnetizationFor advanced workflows if explicitly requested:
edir, emaxpos, or related controlsDo not ask for everything at once; ask only for the missing essentials.
dpdata-cli.Use the QE example input included in this repository:
assets/pw-water-0.in
as the reference pattern for how a QE task is organized and how the pw.x input is laid out.
In this workflow:
openclaw_input-style formassets/pw-water-0.inDo not hard-code the example chemistry. Reuse only the workflow pattern.
Allowed only for low-risk, clearly labeled assumptions.
Reasonable provisional defaults:
calculation='scf' for a plain single-point requestDo not silently invent:
Provide:
dpdisp-submitpw.x structure&CONTROL
calculation = 'scf'
prefix = 'system'
outdir = './'
/
&SYSTEM
ibrav = 0
nat = ...
ntyp = ...
ecutwfc = ...
ecutrho = ...
/
&ELECTRONS
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
...
CELL_PARAMETERS angstrom
...
ATOMIC_POSITIONS angstrom
...
K_POINTS automatic
kx ky kz 0 0 0
When the user asks to submit the generated QE task, do not implement submission logic here. Instead:
dpdisp-submitnat / ntyp inconsistent with the structure