dft-qe

To generate Quantum ESPRESSO input files for SCF and relax calculations, provide a structure file and minimal DFT settings like calculation type, ecutwfc, and pseudopotentials. The skill validates these parameters and outputs a runnable input file within a prepared task directory.

Creating a QE input task requires minimal DFT parameters: calculation type, input_dft, ecutwfc, pseudo_dir, and pseudopotentials. You must also provide a user-provided structure file to map the pseudopotentials and generate the runnable input.

Yes, you can build input files for phonon and DOS calculations from a structure file. The skill supports common QE workflows including SCF, NSCF, relax, vc-relax, MD, bands, DOS, and phonons, organizing the outputs into a task directory ready for submission.

Yes, the QE input generation process validates essential inputs including structure availability, pseudopotentials mapping, cutoffs, and k-point settings. It clearly flags missing or ambiguous parameters for user confirmation before finalizing the task directory.

The best way to automate Quantum ESPRESSO input preparation without manual scripting is to use a generation tool that takes a structure and DFT settings to output a runnable input file. This streamlines the workflow by validating parameters and organizing a submission-ready task directory.