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JDFTx
1.0.0
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Tutorial Style:
- All tutorials will use gbrv pseudopotentials for reproducibility
- They are meant for a first-time user/ black box user
- They should be short, with single concepts introduced in each one
- Doxygen markdown turns plaintext into lists, headers, etc.
- An image produced by the tutorial can be placed near the top of the page
List of Tutorials
- Molecules
- A first calculation
- Electronic minimization of a water molecule in a 20 bohr box; introduce dump
- Coulomb truncation
- A water molecule in a 20 bohr box
- xyzToIonPos opt script
- Scripting tutorial
- Altering the box size used with coulomb truncated calc with bash substitution
- Ionic Minimization
- Water molecule, in appropriately sized box; introduce initial-state
- Vibrations
- Solvation of water molecule
- Solvation of cations/anions
- VDW(?)
- Solids
- BZ sampling, etc with references
- Band structure calculations
- Lattice Optimization
- Phonons
- DFT+U
- Surfaces
- Coulomb Truncated slabs
- Solvation on surfaces
- Electrochemistry- fixed electron chemical potential calculations