Friday, November 10
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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Tutorial 5: Calculation of total energy. Metallic Li example
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Tutorial 6: Optimization of ionic positions and lattice parameters
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Tutorial 7: Phase stability: calculate total energy of bcc and fcc Lithium and take the difference
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Tutorial 8: Supercells
- VASP individual projects, anouncement, each participant takes one metal matrix
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Saturday, November 11
13.20 – 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 9: How to create defects. Vacancy example
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Tutorial 10: Point defects in solids
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Tutorial 11: Migration in solids; Li migration in Li3N example
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Sunday, November 12
13.20 – 18.00 (5 hours)
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VASP individual projects: continue working
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Monday, November 13
10.00 – 13.00 (3 hours)
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Polishing of results, presentation of results, voting for the best work
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