https://github.com/suecreamm/materials

While studying materials science, I'm sharing helpful scripts and VASP input files.
https://github.com/suecreamm/materials

materials-science physics shell-script vasp

Last synced: 7 months ago
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While studying materials science, I'm sharing helpful scripts and VASP input files.

• Host: GitHub
• URL: https://github.com/suecreamm/materials
• Owner: suecreamm
• Created: 2022-11-22T09:44:56.000Z (over 3 years ago)
• Default Branch: main
• Last Pushed: 2024-08-30T02:05:36.000Z (almost 2 years ago)
• Last Synced: 2024-12-28T17:14:11.948Z (over 1 year ago)
• Topics: materials-science, physics, shell-script, vasp
• Language: Shell
• Homepage:
• Size: 1.6 MB
• Stars: 0
• Watchers: 1
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • Funding: .github/FUNDING.yml

Awesome Lists containing this project

README

          
# 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](https://github.com/suecreamm/cnt_generator/raw/main/readmeImg.png)



🔮 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.