Learn pymatgen (tutorial part 2): VASP Inputs and Outputs

Sdílet
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

Komentáře • 1

  • @harrytyrrell7972
    @harrytyrrell7972 Před 13 dny

    Really helpful and clear. Great timing with the upload as I'm just starting to need this information. Thanks very much!