Run · module 20
DFT workbench
Prepare and follow surface DFT studies: build 2D sheets such as MXenes with terminated faces, place molecules on them, write checked VASP sets, run them on a cluster and collect binding energies, DOS and work functions.
Open it ⌘K›Go to 2D sheets & terminations
- You start with
- A sheet preset (for example Ti₃C₂) or a layered structure, and adsorbate SMILES.
- You get
- Validated slabs, adsorption sets, VASP input folders, job status and a results summary.
caps terminate line for the same step.Step by step
Build the sheet
⌘K → Go to 2D sheets & terminations. Choose a preset or From a structure… (the layer formula, the elements to remove), terminate the top and bottom faces (sites fcc, hcp, top or bridge; Janus faces allowed), repeat and vacuum. Build & validate checks the slab.
Place the molecules
⌘K → Go to DFT adsorption set: the slab (or a relaxed CONTCAR), the molecule as SMILES, its anchors (parallel, upright) and azimuths, with a force-field pre-screen. Build set.
Write the VASP sets
⌘K → Go to VASP set designer: the stages (cell, relax, static), dispersion, dipole correction, ENCUT and k-point density, the PAW folder. Preview, then Write set.
Run and follow
⌘K → Go to DFT runs: each case's stage, resubmit or reset a stage, derived sets such as AIMD.
Collect the results
⌘K → Go to DFT results → Analyse: binding energies, adsorption geometry, DOS, work function, charge-density difference and the summary CSV.
The same without the Studio
Every Studio page calls the same core as the caps command and the caps Python package, so a step you clicked can be repeated in a script.
caps sheet --preset Ti3C2 -o ti3c2.vasp
caps terminate ti3c2.vasp --top O:0.5,OH:0.25,F:0.25 --supercell 3x3 -o term.vasp
caps validate term.vasp --expect Ti3C2O2
caps adsorb-dft term.vasp --supercell 5x5 --smiles 'O=C=O' --out ads/
caps vasp-set term.vasp --out sets/term --profile slurm-workspace
caps vasp-analyze summary