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Day 1
14.00 – 18.00 (4 hours)
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Main idea of DFT
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Capabilities of DFT in materials science, accuracy and computational requirements
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Available computer codes for DFT and their functionality (usually no user-friendly interfaces therefore:)
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architecture
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worldwide initiatives
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how to copy files over network
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how to edit files in command line MC
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how to run programs from the command line
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how to create new notebook
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how to copy files
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types - integer, string, list, dictionary
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functions
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objects - fields, methods
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loops
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databases of crystal structures
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INPUT and OUTPUT files
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Essential parameters - convergence studies
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how to run
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What information VASP gives us?
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Day 2
13.00 – 18.00 (5 hours)
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Day 3
13.00 – 18.00 (5 hours)
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VASP tutorials in Jupyter using SIMAN (2 hours) (Prof. Aksyonov + Dr. Boev)
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Tutorial 5: How to create defects. Vacancy example (Video instruction)
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Tutorial 6: Point defects in solids (Video instruction)
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Tutorial 7: Migration in solids; Li migration in Li3N example (Video instruction)
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Day 4 ...
13.20 – 18.00 (5 hours)
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Day X
10.00 – 13.00 (1 hours)
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Successfully performed individual projects
2023
2022
2021