Samara Center for Theoretical Materials Science successfully held the workshop “Quantum-mechanical calculations of crystal properties applying the VASP package” on February 9 and 11, 2016.
Modern Materials Science is based on atomic (classical) and subatomic (quantum) models of crystal structures which enable to describe physical properties of crystals as well as to predict them for new hypothetic structures, applying methods of Quantum Mechanics and primarily Density Functional Theory (DFT) for multi-electron systems.
DFT calculations require extensive computational resources and are performed on multiprocessor clusters and supercomputers. The VASP (Vienna Ab initio Simulation Package) is one of the most effective program packages to perform such calculations.
Lecturers of the workshop were Prof. Vladimir Saleev, Head, Laboratory of Mathematical Modeling of Materials, SCTMS; Dr. Artem Kabanov, SCTMS research fellow; Dr. Aleksandra Shipilova, SCTMS research fellow.
The workshop participants discussed the following issues:
-Calculation of crystal structures’ properties: classical and quantum methods.
- Running VASP on workstation and cluster queuing system.
- VASP input and output files, job setup and error control.
- Energy calculations and geometry optimization of lattice cell. Calculations of mechanical properties and phonon spectrum of crystal.
- Calculation of electronic structure and dielectric properties of crystal. Graphical processing of calculation data in VASP.