Welcome to HTESP’s documentation!¶
Introducing HTESP, the High Throughput Electronic Structure Package, designed for Quantum Espresso (QE) and VASP simulations. HTESP streamlines input file preparation from the Materials Project, OQMD, and AFLOW databases and offers a wide range of functionalities, from basic ground-state calculations to advanced electron-phonon studies and superconductivity analyses. With seamless integration with QE and VASP, HTESP empowers researchers to explore complex material landscapes, automate calculations, and investigate material electronic structures efficiently.
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