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Wannier method

Obtain bandstructure of Silicon​

  1. Perform scf calculation using Quantum Espresso pw.x
QE_PATH="/workspaces/q-e-qe-7.2/bin"
mpirun -np 4 ${QE_PATH}/pw.x -i pw.scf.silicon.in > pw.scf.silicon.out
  1. Perform nscf calculation using pw.x. Instead of automatic k-grid, we need to provide explicit list of k-points. Such explicit list of k-points can be generated using perl script included in the Wannier package under utility.
WANNIER_PATH="/workspaces/wannier90-3.1.0"
# directly append the k-points to the input file
${WANNIER_PATH}/utility/kmesh.pl 4 4 4 >> pw.nscf.silicon.in

Run nscf calculation:

mpirun -np 4 ${QE_PATH}/pw.x -i pw.nscf.silicon.in > pw.nscf.silicon.out
  1. Prepare input file for wannier90 (silicon.win). Here we need the k-points list without the weights:
${WANNIER_PATH}/utility/kmesh.pl 4 4 4 wan
  1. Generate nnkp input:
# we can just provide the seedname or seedname.win
${WANNIER_PATH}/wannier90.x -pp silicon
  1. Create input file for pw2wan, and generate initial projections:
mpirun -np 4 ${WANNIER_PATH}/pw2wannier90.x -i pw2wan.silicon.in > pw2
wan.silicon.out
  1. Run wannier calculation:
mpirun -np 4 ${WANNIER_PATH}/wannier90.x silicon

silicon-wannier-bands

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