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While studying materials science, I'm sharing helpful scripts and VASP input files.

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Materials

1 Graphene

  • VASP Input Files: POSCAR, INCAR, KPOINTS

You can get graphene's ...

  • Density of States
  • Electronic Bandstructures (G-M-K-G)

2 Carbon Nanotubes

Atomic Structures of CNT(VASP POSCAR & CIF)

Web CNT Generator

Carbon Nanotubes Generator Demonstration

🔮 Go to the Website
With just a few clicks, you can generate the atomic structures of carbon nanotubes. No installation required!


Scripts

B001_phononJobAuto.sh

Phonopy allows you to get the phonon dispersion.

$phonopy -d --dim 2 2 2
This gets us a set of supercells.

$bash B001_phononJobAuto.sh
Run this script to automatically assign cluster jobs for phonon calculations. My script may be more efficient when Phonopy provides more than 10 structures.

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While studying materials science, I'm sharing helpful scripts and VASP input files.

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