How to calculate total DOS using THERMO_PW package

Abderrahmane REGGAD January 18, 2022

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 ( example14 )we need 2 input files and a pseudopotentia

si.scf.in

 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='silicon',
    tstress = .true.
    tprnfor = .true.
    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 =25.0,
    nbnd=16
 /
 &electrons
 /
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
 8 8 8  1 1 1

thermo_control

 &INPUT_THERMO
  what='scf_dos',
  emax_input=25.,
 /

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.in |tee si.scf.out

We list the contents of ouput

algerien1970@linux-ml0a:~/abinitio/QE-tutorials/thermo-examples/Si_DOS> ls
band_files  gnuplot_files  output_eldos.ps  restart  si.scf.in  si.scf.out  therm_files  thermo_control

The total DOS is in output_eldos.ps which we have converted it to jpg file