Saturday, November 19
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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VASP tutorials in Jupyter using SIMAN (2 hours) (Prof. Aksyonov + Dr. Boev)
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Tutorial 5: Calculation of total energy (single point calculation) metallic Li
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Tutorial 6: Optimization of lattice parameters (relaxation energy)
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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
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Sunday, November 20
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: Lattice constants of LiCoO2 and CoO2
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Tutorial 10: Intercalation energy and volume changes
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Tutorial 11: Li vacancy formation energy
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Tutorial 12: Li migration in solids; Li3PO4 or Li3N examples
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Task 1: Lattice constants, volume changes, intercalation energy for cathode material using DFT
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choose interesting cathode materials on materials project with small unit cell and using calculations determine the one with the highest potential and smallest volume change
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*Calculate barriers with BVEL
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Task 2: migration barriers for solid electrolyte material
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find an interesting solid state electrolyte and calculate its migration barriers. Determine the best electrolyte
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max: find all non-equivalent barriers.
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*Calculate barriers with BVEL
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Monday, November 21
13.20 – 18.00 (5 hours)
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VASP individual projects: continue working
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Tuesday, November 22
10.00 – 13.00 (3 hours)
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Polishing of results, presentation preparation
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