• Quantum Espresso + Wannier90
• Quantum Espresso + Yambo GW + Wannier90

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

Go to top

Go to top