Test example for Quantum Espresso + Wannier90.
The example is taken from here
Copy input files from Example_1 directory to your local directory and download the pseudopotential files from THEOS library
wget http://theossrv1.epfl.ch/uploads/Main/NoBackup/Sr.pbe-spn-kjpaw_psl.0.2.3.upf
wget http://theossrv1.epfl.ch/uploads/Main/NoBackup/V.pbe-spn-kjpaw_psl.0.2.3.upf
wget http://theossrv1.epfl.ch/uploads/Main/NoBackup/O.pbe-n-kjpaw_psl.0.1.upf
The script job_wannier90 will execute the following calculations
- QE scf for ground state of SrVO3 system
mpirun -np $PPN pw.x -ni 1 -nk 1 -nt 1 -nd 1 -nb 1 -input scf.in > scf.out
- pre-process with Wannier90
mpirun -np $PPN wannier90.x -pp d
- convert files for Wannier90 using pw2wannier90 module from QE package
mpirun -np $PPN pw2wannier90.x -in pw2wan.in > pw2wan.out
- calculate Wannier orbitals
mpirun -np $PPN wannier90.x d
- calculate band structure with QE
mpirun -np $PPN pw.x -ni 1 -nk 1 -nt 1 -nd 1 -nb 1 -input bands.in > bands.out
mpirun -np $PPN bands.x -input bandsx.in > bandsx.out
The result of the Wannier90 program is the output file d.wout and three xsf files with the orbitals
d_00001.xsf
d_00001.xsf
d_00003.xsf
You can plot the orbitals with VESTA software:
The Hamiltonian matrix in Wannier function basis is written to the file d_hr.dat. The format of the file is described in the documentation for Wannier90 software (look at Chapter 8.19 "Seedname_hr.dat")
You can compare the band structure calculated in QE with the wannier-interpolated band structure in Wannier90:
gnuplot plot.gnu
The result is here