О. Feia. DFT Practice 1. Self-Consisted Field (SCF) Calculations with Quantum Espresso скачать в хорошем качестве

О. Feia. DFT Practice 1. Self-Consisted Field (SCF) Calculations with Quantum Espresso

Course: Computational Modelling of Electronic Properties of Materials https://eduportal.kau.org.ua/course/v... Lecturer: Oleh Feia https://kau.edu.ua/en/feia Department of Applied Physics and Nanomaterials Курс: Компʼютерне моделювання електронних властивостей матеріалів https://eduportal.kau.org.ua/course/v... 1 семестр 2023/24 н.р. Лектор: Олег Фея https://kau.edu.ua/feia Кафедра прикладної фізики та наноматеріалів https://kau.edu.ua/apn 27.09.2023 00:00 - What is Quantum ESPRESSO package for ab initial calculations 05:36 - Plane waves basis 07:52 - Reciprocal space and Brillouin zone 14:02 - Cutoff energy for plane waves 17:02 - Control block in input file explained (calculation, prefix, pseudo_dir) 19:14 - Kohn-Sham SCF-cycle 26:30 - Electrons block in input file explained (mixing_mode, mixing_beta, conv_thr) 31:00 - System block explained (ibrav) 34:40 - Exploring crystal structures in Materials project (https://next-gen.materialsproject.org/) 41:34 - celldm tag in system block and exploring crystal structure with VESTA (https://jp-minerals.org/vesta/en/) 51:17 - ecutwfc tag in system block explained (cutoff energy) 57:30 - Atomic species block and pseudopotentials 1:07:49 - K_POINTS block and Brillouin zone visualisation with Seek-Path (https://www.materialscloud.org/work/t...) 1:13:32 - Convergence test for ecutwfc, k-points and lattice 1:16:56 - Scf-calculation for diamond Si 1:27:26 - Output explained