DFT Crash Course

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Friday, November 10

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 (10 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) (Dr. Boev)

    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.  Metallic Li example

    2. Tutorial 6: Optimization of ionic positions and lattice parameters

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

    4. Tutorial 8: Supercells

  9. VASP individual projects, anouncement, each participant takes one metal matrix

Saturday, November 11

13.20 – 18.00 (5 hours)

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

    1. Tutorial 9: How to create defects. Vacancy example

    2. Tutorial 10: Point defects in solids

    3. Tutorial 11: Migration in solids; Li migration in Li3N example

  2. VASP individual projects, continiue working (3 hours)

Sunday, November 12

13.20 – 18.00 (5 hours)

  1. VASP individual projects: continue working 

Monday, November 13

10.00 – 13.00 (3 hours)

  1. Polishing of results, presentation of results, voting for the best work