Day 1

14.00 – 18.00 (4 hours)

1. Mini-lecture 1: Introduction to DFT (1 hour) 

   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 (20 min)

   1. architecture

   2. worldwide initiatives

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

   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 (20 min) Video instruction

   1. how to create new notebook

   2. how to copy files 

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

   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  (30 min) 

   1. databases of crystal structures

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

   1. INPUT and OUTPUT files

   2. Essential parameters - convergence studies

   3. how to run

   4. What information VASP gives us?

Day 2

13.00 – 18.00 (5 hours)

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

  1. Tutorial 1: Calculation of total energy.  Metallic Li example (Video instruction)

  2. Tutorial 2: Optimization of ionic positions and lattice parameters (Video instruction)

  3. Tutorial 3: Phase stability: calculate total energy of bcc and fcc Lithium and take the difference (Video instruction)

  4. Tutorial 4: Supercells (Video instruction)

• VASP individual projects, anouncement, each participant takes one metal matrix

Day 3

13.00 – 18.00 (5 hours)

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

  1. Tutorial 5: How to create defects. Vacancy example (Video instruction)

  2. Tutorial 6: Point defects in solids (Video instruction)

  3. Tutorial 7: Migration in solids; Li migration in Li3N example (Video instruction)

• VASP individual projects, continiue working (3 hours)

Day 4 ...

13.20 – 18.00 (5 hours)

• VASP individual projects: continue working 

Day X

10.00 – 13.00 (1 hours)

• Presentation of results