--- name: openmx description: "OpenMX (openmx) workflows with emphasis on OpenMX v3.9: write and validate input .dat files (System.Name, Atoms.SpeciesAndCoordinates, scf.Kgrid, Band.kpath), run SCF\/geometry optimization\/band\/DOS\/NEB\/ESM\/SOC(+U)\/unfolding\/Wannier90\/NEGF examples, and interpret outputs (.out\/.scfout\/restart). Trigger this skill whenever the user mentions OpenMX\/openmx." --- # OpenMX (v3.9-focused) Use this skill when you need to run **OpenMX** calculations or prepare\/inspect OpenMX inputs\/outputs. The examples and notes here are aligned with the OpenMX v3.9 manual (`openmx3.9.pdf`) and this repo’s `openmx_example\/` library. ## Example Library (This Repo) This repository includes many ready-to-run OpenMX inputs under `openmx_example\/`. Prefer starting from the closest example, then editing: - `System.Name` (unique per run) - `DATA.PATH` (points to `DFT_DATA19` \/ basis+pseudopotential directory on your system) - `Atoms.*` and `` (structure + basis\/pseudo choices) Example index: `references\/examples.md` (NEB\/ESM\/work-function\/NEGF\/unfolding\/SOC+U\/etc.). To search examples by feature: ```bash python scripts\/find_examples.py --pattern "MD\\.Type\\s+NEB" ``` If you run it from outside this repo, pass `--root \/path\/to\/openmx_example` or set `OPENMX_EXAMPLE_DIR`. ## Quick Start (Run a Calculation) 1. Create an input file `work\/.dat` (see template below). 2. Run OpenMX (serial or MPI): - Serial: `openmx work\/.dat > work\/.std` - MPI: `mpirun -np openmx work\/.dat > work\/.std` 3. Check results in `work\/.out`. If you need binary matrices for post-processing, set `HS.fileout=ON` to write `work\/.scfout`. ## Input File Template (Minimal) OpenMX input is keyword-based; order is flexible. A minimal, common structure: ```text System.CurrrentDirectory .\/ # note the spelling in the manual System.Name mycalc Species.Number 2 Atoms.Number 5 Atoms.SpeciesAndCoordinates.Unit Ang Atoms.UnitVectors.Unit Ang scf.XcType GGA-PBE scf.SpinPolarization off # off|on|nc scf.Kgrid 1 1 1 scf.maxIter 100 scf.criterion 1.0e-10 HS.fileout ON # writes System.Name.scfout ``` ## Outputs to Expect Common outputs (controlled by `level.of.fileout` in the input): - `work\/.out`: main log (SCF history, energies, charges, geometry optimization history). - `work\/ rst\/`: restart directory. - `work\/.scfout`: binary Hamiltonian\/overlap\/density matrices when `HS.fileout=ON`. ## Reference - Keyword cheat sheet: `references\/keywords.md` - Example catalog (this repo): `references\/examples.md`