Скачать или смотреть Symmetry and sampling in reciprocal space | VASP Lecture

Martin Schlipf gives a beginner-friendly introduction to symmetry and how it affects sampling in reciprocal space. Then, he elaborates on specific considerations when using VASP, e.g., how to do a band-structure calculation, converging with respect to the number of k points, setting up k-point sampling for hybrid functionals, and more.

0:00:00 Introduction
0:01:03 Construct reciprocal lattice
0:02:50 Translational invariance
0:05:56 Computational advantage of reciprocal space
0:07:10 Outline of the lecture
0:07:40 K-point sampling: converging with respect to the number of k points
0:10:50 Surfaces/slabs, wires, isolated molecules
0:13:30 Symmetry considerations:
0:24:30 Format of the KPOINTS file
0:28:38 Density of states, type of smearning
0:41:49 Band-structure calculations
0:48:43 Hybrid functionals
0:49:28 KPOINTS_OPT
0:51:47 Q&A
0:52:08 Does it suffice to use vasp_gam to compute the band gap at the Gamma point for a bulk semiconductor?
0:53:33 For k meshes generation with the Monkhorst-Pack method, is it "saver" to use even or odd number of k points?
0:55:55 What is the difference between the KPOINTS_OPT file and the IBZKPT file?
0:59:05 How to set up the k points for a band-structure calculation using a hybrid functional?
1:02:42 What is downsampling in the context of hybrid functionals?