How to install and use the THERMO_PW package

Thermo_pw is a set of Fortran drivers for the parallel and/or automatic computation of materials properties using Quantum ESPRESSO (QE) routines as the underlying engine. It provides an alternative organization of the QE work-flow for the most common tasks exploiting, when possible, an asynchronous image parallelization. Moreover, the code has a set of pre-processing tools to reduce the input information given by the user and a set of post-processing tools to produce plots directly comparable with experiment.

A quick introduction to the thermo_pw code can be found here, a brief tutorial is available here, while the user's guide of thermo_pw version 1.6.1 can be found here.

 

Every version of QUANTUM ESPRESSO needs a special version of THERMO_PW package (check the link here).

Since I am working with QE6.8 version I will download the following version:

  thermo_pw.1.6.0.tar.gz (released 27-12-2021) compatible with QE-6.8.

 

Installation

$ tar -xzvf thermo_pw.1.6.0.tar.gz

This command produces a directory called thermo_pw.

To compile the code you need a Fortran compiler, for instance the gcc package and gfortran (or gcc-fortran in some distributions), and the same libraries required by QE. After getting the directory thermo_pw in the main QE directory, cd to the directory thermo_pw and give the command make join_qe. 

algerien1970@linux-ml0a:~/abinitio/q-e-qe-6.8/thermo_pw> make join_qe

Then cd to the main QE directory and compile thermo_pw with the command:

make thermo_pw

algerien1970@linux-ml0a:~/abinitio/q-e-qe-6.8/thermo_pw> make thermo_pw

Now you will get the thermo_pw.x executable in the bin directory.

Now cd to the tools directory and compile the programs

algerien1970@linux-ml0a:~/abinitio/q-e-qe-6.8/thermo_pw/tools> make

All the executables will be transfered to the bin directory

 

Calculation   SCF calculation of Silicium example01

 

We need 2 input files and a pseudopotential

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) =10.20, nat=  2, ntyp= 1,
    ecutwfc =24.0,
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.7
    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',
 /

 

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-certificate

 

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 get the following result

algerien1970@linux-ml0a:~/abinitio/QE-tutorials/thermo-examples/Si_SCF> ls
restart  si.scf.in  si.scf.out  thermo_control

References:

https://dalcorso.github.io/thermo_pw/ 

https://dalcorso.github.io/thermo_pw/thermo_pw_help.html 

https://people.sissa.it/~dalcorso/thermo_pw/tutorial/tutorial.html

For more information about thermo_pw package check the video