Welcome to HTESP’s documentation!¶
HTESP, the High Throughput Electronic Structure Package, drives Quantum ESPRESSO (QE) and VASP calculations on a SLURM cluster. It prepares input files from the Materials Project, OQMD and AFLOW databases, and covers everything from ground-state relaxation to electron-phonon coupling, superconducting Tc, wannierisation, elastic constants, phase diagrams and Fermi surfaces.
Start with Package structure to install it, then Submission scripts generation for the campaigns and Worked examples for the 42 worked examples that ship with the package.
Installation¶
Inputs and Parameters¶
Inputs other than config.json¶
Command-line interface¶
Tutorials¶
- Submission scripts generation
- Preparing folder for calculations
- Input generation from structure files
- Inputs with magnetic ordering
- Combining data from different database
- Convergence tests
- Structure relaxation
- Electron-phonon coupling from QE
- Atom-projected phonon dispersion
- Band structure and DOS calculation
- Applying distortion following eigenmode
- Pressure calculation
- Substitution calculations
- Fermi Surface
- Thermodynamic stability (Convex Hull)
- Magnetic enumeration
- Magnetic force theorem
- Computing elastic constants
- Printing compound information
- Wannier interpolated bandstructure
- Phonon calculations
- Equation of states
- Charged calculations
- Checking running calculations
- Printing history of mainprogram
- Aborting jobs with job_id