Saturday, November 19
14.00 – 18.00 (4 hours)



Main idea of DFT

Capabilities of DFT in materials science, accuracy and computational requirements

Available computer codes for DFT and their functionality (usually no userfriendly interfaces therefore:)


architecture

worldwide initiatives


how to copy files over network

how to edit files in command line MC

how to run programs from the command line


how to create new notebook

how to copy files


types  integer, string, list, dictionary

functions

objects  fields, methods

loops


databases of crystal structures


INPUT and OUTPUT files

Essential parameters  convergence studies

how to run

What information VASP gives us?

VASP tutorials in Jupyter using SIMAN (2 hours) (Prof. Aksyonov + Dr. Boev)

Tutorial 5: Calculation of total energy (single point calculation) metallic Li

Tutorial 6: Optimization of lattice parameters (relaxation energy)

Tutorial 7: Phase stability: calculate total energy of bcc and fcc Lithium and take the difference

Tutorial 8: Supercells

Sunday, November 20
13.20 – 18.00 (5 hours)


VASP tutorials in Jupyter using SIMAN (2 hours) (Prof. Aksyonov + Dr. Boev)

Tutorial 9: Lattice constants of LiCoO2 and CoO2

Tutorial 10: Intercalation energy and volume changes

Tutorial 11: Li vacancy formation energy

Tutorial 12: Li migration in solids; Li3PO4 or Li3N examples


Task 1: Lattice constants, volume changes, intercalation energy for cathode material using DFT

choose interesting cathode materials on materials project with small unit cell and using calculations determine the one with the highest potential and smallest volume change

*Calculate barriers with BVEL

Task 2: migration barriers for solid electrolyte material

find an interesting solid state electrolyte and calculate its migration barriers. Determine the best electrolyte

max: find all nonequivalent barriers.

*Calculate barriers with BVEL

Monday, November 21
13.20 – 18.00 (5 hours)


VASP individual projects: continue working

Tuesday, November 22
10.00 – 13.00 (3 hours)


Polishing of results, presentation preparation
