vasp_WAVECAR_parity

Author

Wang Dinghui

[email protected]

Nanjing University

Usage:

It already has a precompiled excutable program "parity.x", or you may compile by

ifort -o parity.x wavetrans.f90 parity.f90 main.f90 -assume byterecl

and running by

/dir_to_program/parity.x

Please make sure the following points:

• Setting LWAVE=.TRUE. in your INCAR and remaining WAVECAR.
• Target k point included in your KPIONTS
• Your system DOSE have Inversion Symmetry.
• Exact Inverstion Symmetry Coordinate corresponding to POSCAR.

tips

• You may run a non-scf calculation which has few kpoints ( target K included of course!) after scf calculation.
• About INVERSION SYMMETRY, usually it's not locate in (0,0,0). So you should carefully check it's coordinate according to POSCAR or you'll get wrong result.
• For the case considering soc, if the system has time reversal symmetry then each band is doubly degenerate and only one need to take into count.

warning:

• Now this code is not tested in magnetic system yet!
• 2D materials not support yet!

Reference

WAVETRANS.F90 code modified from https://www.andrew.cmu.edu/user/feenstra/wavetrans/ by R. M. Feenstra and M. Widom Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213