Worked examples

examples/ ships 42 complete tutorials: examples/QE/tutorial1 through tutorial21 and examples/VASP/tutorial1 through tutorial21. Each directory holds the config.json, input.in, batch.header and any other input the topic needs, a README naming the commands to run in order, and a reference*.tar.gz with the expected output.

Copy one into a scratch directory and follow its README, or run the whole tree with the tutorial runner:

cp -r examples/QE/tutorial9 ~/scratch/relax && cd ~/scratch/relax
# or
htesp-tutorials --dry-run --only QE/9

The numbering

Both trees cover the same topics in the same order up to tutorial 10. From 11 onward the numbers are offset by one: QE/11 is the DFPT electron-phonon tutorial, which has no VASP counterpart, so VASP n covers the same topic as QE n+1 for n ≥ 11. VASP then adds one topic of its own, the IFermi Fermi surface, as its 21st.

QE	VASP	Topic
1	1	Generate submission scripts from batch.header
2	2	Materials Project search, element mode
3	3	Materials Project search, chemsys mode
4	4	OQMD search and input generation
5	5	AFLOW search and input generation
6	6	Input generation in magnetic configuration
7	7	Combine data from several databases
8	8	Input generation from .cif files
9	9	Structural relaxation – the hub every later tutorial starts from
10	10	Cutoff and k-point convergence tests
11	–	Electron-phonon coupling and superconducting Tc (QE only)
12	11	Band structure and density of states
13	12	Input files for different pressures or volumes
14	13	Input files with site substitutions
15	14	Elastic constants
16	15	Thermodynamic stability (convex hull)
17	16	Phonon band structure with phonopy
18	17	Equation of state
19	18	Wannier-interpolated band structure
20	19	Input files for a non-zero net charge
21	20	Enumeration of magnetic orderings
–	21	3D Fermi surface with IFermi (VASP only)

This table is the same mapping the tutorial runner’s catalogue uses (tutorials/catalog.py), and its self-tests check that the two agree.

Before you start

• Export MP_API_KEY. The shipped config.json files carry the placeholder use_your_API_KEY, so the database tutorials – QE/2, QE/3, QE/6, QE/16 and the VASP equivalents – cannot run without a key of your own.

• Tutorial 9 is the one to do first. Its relaxed structures are the starting point for tutorials 11 onward in both trees.

• For VASP, configure PMG_VASP_PSP_DIR with pmg config. POTCAR files are licensed and are not shipped.

• examples/VASP/tutorial21 ships only its reference archive; copy a relaxed vasprun.xml into R{id}-{name}/relax/ before running it.