SNUMAT's package

Automated Ab initio Modeling of Materials Property Package (AMP2)

AMP2 is the automation code for VASP calculation. Only if the structure files(*.cif, POSCAR) are prepared, you can directly get the precise simulation result with fully-automated process.

Now the band calculation(band gap, band structure) and dielectric calculation code is provided. DOS calculation will be added soon. Please read the included README file to learn how to use the code. It's robust and simple! (Release_notes)



  1. Linux system with multi-core CPU
  2. Message Passing Interface (MPI)
    Portable Batch System (PBS) [optional]
  3. VASP parallel run file and pseudo-potentials - 5.x version is recommended
  4. PYTHON - 2.6.X or 2.7.X (
  5. Gnuplot (




The BSD 3-Clause Licence

How to cite:

If you used AMP2 for your work, please cite the following article.

  • "Novel high-k electrics for next-generation electronic devices screened by automated ab initio calculations"
    Kanghoon Yim, Yong Youn, Joohee Lee, Kyuhyun Lee, Ho-Hyun Nahm, Jiho Yoo, Chanhee Lee, Cheol Seong Hwang and Seungwu Han, NPG Asia Mater. 7, e190 (2015)