Band Structure Calculations




Step 1: scf calculation [for wavefunctions]
mpirun -np 2 pw.x -inp scf.in > scf.out

Step 2: nscf calculations with more K_POINTS
mpirun -np 2 pw.x -inp nscf.in > nscf.out

Step 3: nscf (bands) calculations with manually defined K_POINTS of high symmetry
mpirun -np 2 pw.x -inp bands.in > bands.out

Step 4: BANDS calculations for converting into readable form bands.dat
bands.x < bands.pp.in > bands.pp.out

Step 5: ploting
plotband.x < plotband.in > plotband.out

Step 6: view bands.ps