Sunday, 29 October 2017



There is PowerPoint link  presented to students  by Prof. Horng-Tay Jeng of Institute of Physics, Academia Sinica.  

This gives a brief description of the important commands needed for the calcuations.

For example, it gives some "UNIX" comments followed by the VIM editor comments.

These may be sufficient to do VASP calculation.

Basically, VASP calculation needs four necessary files.


  • INCAR
  • KPOINTS
  • POSCAR
  • POTCAR


The INCAR file is named so because INPUT in Cartesian coordinates (?). along with other information such as name and number of atoms etc (need update)

KPOINTS file specifies the kpoint scheme to be used for the calculation


POTCAR gives the psedopotential needed for the calculation for the particular element.



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