Course: Computational Modelling of Electronic Properties of Materials
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Lecturer: Oleh Feia kau.edu.ua/en/feia
Department of Applied Physics and Nanomaterials
Курс: Компʼютерне моделювання електронних властивостей матеріалів
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2 семестр 2023/24 н.р.
Лектор: Олег Фея kau.edu.ua/feia
Кафедра прикладної фізики та наноматеріалів kau.edu.ua/apn
21.02.2024
00:00 - Brief review of DOS and band topics
10:10 - Explanation of k-resolved DOS
13:50 - Overview of the calculation algorithm
16:01 - Mykhailo Varvarin, a master's student at KAU, provides a detailed demonstration of how to fill the relaxation input for MgB2 in QE
35:47 - Guidance on working with SCF-input
41:32 - Instructions on working with the bands.in file
56:56 - Post-processing the band structure using bands.x and creating a band plot
1:01:39 - Input considerations for k-resolved DOS
1:05:17 - Explanation of the output
1:11:05 - Plotting k-resolved DOS
1:13:06 - Experimenting with different degauss values