Wannier90_Si

Wannier90_Si

Input files to calculate an electronic band structure for Si using the VASP Wannier90 interface and the HSE06 hybrid functional.

Running the example

Note: You will need to obtain a PBE PAW pseudopotential (POTCAR file) for Si from the VASP database to run these calculations. You can also use an LDA potential and set GGA = PE in the INCAR files.

1. Calculate the wavefunctions at the PBE (GGA) level.

2. Copy the WAVECAR file from the first step, and recalculate the wavefunctions using the HSE06.

3. This part involves three separate steps:

• Copy the WAVECAR file from #2 and re-run VASP with LWANNIER90 = .TRUE.; VASP will generate several files needed by Wannier90, and will add missing information to the wannier90.win file.

• Run Wannier90 with e.g. wannier90.x wannier90 to calculate the maximally-localised Wannier functions and write the checkpoint file wannier90.chk.

• Uncomment the band-structure tags in wannier90.win and re-run Wannier90; the band structure data will be written to wannier90_band.dat and wannier90_band.kpt, along with scripts for Gnuplot and Grace (wannier90_band.gnu, wannier90_band.agr).

Links

• http://www.slideshare.net/jmskelton/vasp-and-wannier90-a-quick-tutorial: A brief overview of using the Wannier90 interface with VASP.

• http://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure: VASP Wiki page on calculating the Si band structure using various approaches, including via the Wannier90 interface.

• http://wannier.org/user_guide.html: Wannier90 user-guide pages with links to a PDF manual and tutorial.