Saturday, November 19

14.00 – 18.00 (4 hours)

1. Mini-lecture 1: Introduction to DFT (30 min) (Prof. Aksyonov)

   1. Main idea of DFT 

   2. Capabilities of DFT in materials science, accuracy and computational requirements

   3. Available computer codes for DFT and their functionality (usually no user-friendly interfaces therefore:)

2. Mini-lecture 2: High performance computing in materials science (10 min) (Dr. Boev)

   1. architecture

   2. worldwide initiatives

3. Tutorial 1: Introduction to linux command line interface and practice (20 min) (Dr. Boev)

   1. how to copy files over network

   2. how to edit files in command line MC

   3. how to run programs from the command line

4. Tutorial 2: Introduction to Jupyter notebook and practice (10 min) (Prof. Aksyonov)

   1. how to create new notebook

   2. how to copy files 

5. Tutorial 3: Introduction to Python and practice (30 min) (Boev)

   1. types - integer, string, list, dictionary

   2. functions

   3. objects  - fields, methods

   4. loops

6. Tutorial 4: How to visualize crystal structures: Jmol and Vesta  (20 min) (Dr. Boev)

   1. databases of crystal structures

7. Mini-lecture 3. Introduction to VASP (30 min) (Aksyonov)

   1. INPUT and OUTPUT files

   2. Essential parameters - convergence studies

   3. how to run

   4. What information VASP gives us?

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

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

   2. Tutorial 6: Optimization of lattice parameters (relaxation energy)

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

   4. Tutorial 8: Supercells

Sunday, November 20

13.20 – 18.00 (5 hours)

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

   1. Tutorial 9: Lattice constants of LiCoO2 and CoO2

   2. Tutorial 10: Intercalation energy and volume changes

   3. Tutorial 11: Li vacancy formation energy

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

2. VASP individual projects, two or three subgroups (2 hours)

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

      1. 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

      2. *Calculate barriers with BVEL

   2. Task 2: migration barriers for solid electrolyte material

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

      2. max: find all non-equivalent barriers.

      3. *Calculate barriers with BVEL

Monday, November 21

13.20 – 18.00 (5 hours)

1. VASP individual projects: continue working 

Tuesday, November 22

10.00 – 13.00 (3 hours)

1. Polishing of results, presentation preparation