How to calculate Band Structure using THERMO_PW package

 To install the THERMO_PW package click on the following link:

How to install and use the THERMO_PW package

 

To calculate the band structure ( example02 )we need  2 input files and a pseudopotential

 

si.scf_bands.in

 &control
  calculation = 'scf'
  prefix='silicon',
  pseudo_dir = '/home/algerien/abinitio/q-e-qe-6.8/pseudo/',
  outdir='/home/algerien/abinitio/q-e-qe-6.8/tempdir/'
 /
 &system
  ibrav=  2, 
  celldm(1) =10.26, 
  nat=  2, 
  ntyp= 1,
  ecutwfc =24.0,
 /
 &electrons
  conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si  28.086  Si.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS AUTOMATIC
4 4 4 1 1 1 

thermo_control

 &INPUT_THERMO
  what='scf_bands',
  emax_input=5,
  nbnd_bands=12,
 /

Si.pz-vbc.UPF  It's better to download the file in the pseudo directory $QEROOT/pseudo

You can download the file using the following command

$ cd $QEROOT/pseudo
algerien1970@linux-ml0a:~/abinitio/q-e-qe-6.8/pseudo>
wget https://www.quantum-espresso.org/upf_files/Si.pz-vbc.UPF --no-check-certifica

We do the calculation using the following command

algerien1970@linux-ml0a:~/abinitio/QE-tutorials/thermo-examples/Si_SCF>
thermo_pw.x < si.scf_bands.in |tee si.scf_bands.out

We list the contents of ouput

algerien1970@linux-ml0a:~/abinitio/QE-tutorials/thermo-examples/Si_BANDS> ls
band_files  gnuplot_files  output_band.ps  restart  si.scf_bands.in  si.scf_bands.out  thermo_control

 

The band structure is in output_bands.ps which we have converted it to jpg file