Learn pymatgen (tutorial part 2): VASP Inputs and Outputs
Vložit
- čas přidán 6. 08. 2024
- This is Part 2 of a tutorial for new users of pymatgen and covers how to work with the VASP software for density functional theory calculations.
Links:
Jupyter notebook used in this tutorial: github.com/computron/pymatgen...
pymatgen: pymatgen.org
Previous parts of this tutorial series:
Part 1 (Structures and Molecules): • Learn pymatgen (tutori...
00:00 Introduction
01:45 POTCAR set up
03:20 Setting up a test structure
04:02 VASP input file creation: Manual mode
06:27 VASP input file creation: Fully automatic (VaspInputSet use)
11:36 VAP input file creation: overriding automatic settings in VaspInputSets
13:40 VASP input file creation: using previous calculation settings as the basis for a new calculation
16:14 Explaining the internals of VaspInputSets
21:38 VASP output file parsing
22:25 VASP output parsing: CONTCAR example
22:33 VASP output parsing: OSZICAR example
24:00 VASP output parsing: OUTCAR example
26:17 VASP output parsing: vasprun.xml example
28:52 Outro
Really helpful and clear. Great timing with the upload as I'm just starting to need this information. Thanks very much!