Track 1 

(Prediction and experimental study of crystal structures)

Nov 15 (Sat):

                      13:30-18:00 

                               1) Introductory lectures

                               2) Lecture and Seminar 1: crystal structure optimization 

Nov 16 (Sun):

                      9:30-11:00 (1.5h) - Lecture on XRD

                      11:30-13:30 (2h):

                               1) Lecture and Seminar 2: point defects 

                               2) Lecture and Seminar 3: stacking faults 

                               3) Lecture on XRD analysis with ML 

                      14:30-18:00 (3.5h):

                                Working on personal projects

 Nov 17 (Sun):

                       9:30-13:30  - Working on personal projects

                      14:30-18:00 - Working on personal projects / presentations                         

Nov 18 (Sun):

                      10:00-13:00 - Preparation for presentations

Track 2 

(Theoretical calculation and experimental measurement of voltage of sodium-ion and lithium-ion batteries)

Nov 15 (Sat):

                      Experiment

Nov 16 (Sun):

                      9:30-11:00 (1.5h) -Experiment

                      11:30-13:30 (2h):

                               1) Introductory lectures

                               2) Lecture: Voltage in metal-ion batteries 

                               3) Setup for tutorials

                               4) Tutorial 2.0: SIMAN package

                                  (download files for tutorials 0, 1 and files for tutorial 2)

                      14:30-18:00 (3.5h):

                                1) Tutorial 2.1: Voltage general

                                2) Tutorial 2.2: Inductive effect

Nov 17 (Sun):

                       9:30-13:30  - Experiment /  Working on personal projects

                      14:30-18:00 -  Working on personal projects / Experiment          

Nov 18 (Sun):

                      10:00-13:00 - Preparation for presentations

Introductory lectures

1. Mini-lecture 1: Introduction to DFT (40 min) 

   1. main idea of DFT 

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

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

   1. architecture

   2. worldwide initiatives

3. Tutorial 3: Introduction to Python and practice (10 min) 

   1. types, functions, objects and loops

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

   1. databases of crystal structures

5. Mini-lecture 3: Introduction to VASP (20 min) 

   1. INPUT and OUTPUT files

   2. Essential parameters - convergence studies

   3. How to run?

   4. What information does VASP give us?