Examples for generating MLWFs

Examples for different materials are prepared in the installation directory: work/wf_example.

• Benzene.dat

  for generating six p$_z$-orbital like Wannier functions from benzene's six $\pi$ molecular orbitals.

• GaAs.dat

  for generating maximally localized Wannier functions from four valence bands of GaAs.

• Si.dat

  for generating eight Wannier functions by including both valence and conduction bands of Si. The initial guess is sp3 hybrids.

• symGra.dat

  for generating the Wannier function for graphene sheet. The initial guess is sp2 hybrids and p$_z$ orbitals on carbon atoms.

• pmCVO.dat

  for generating t$_{2g}$-like Wannier functions for cubic perovskite CaVO$_3$ without spin polarization calculation.

• NC_CVO.dat

  similar to the case of pmCVO.dat except for the inclusion of spin-orbit coupling.

• GaAs_NC.dat

  similar to the case of GaAs.dat but spin-orbit coupling is included.

• VBz.dat

  for generating Wannier functions for Vanadium-Benzene infinite chain, which is studied in Ref. [62].