How to calculate the transport properties using Boltztrap code

We will take the example of Silicon

 

 1. Installation of Boltztrap

* Downlodad 

Click on the following link  

Download BoltzTraP.tar.bz2 (70.6 MB)

 

* Untar the package

$ tar -xvf BoltzTraP.tar.bz2

*  Change to src directory 

$ cd src

 

* Configure makefile file by choosing compiler and libraries

For Gfortran but try to verify  that 

FC = gfortran
LIBS = -llapack -lblas

 

* Compile with make

$ make

* Add BoltzTraP to system path   ~/.bashrc

#------------------Boltztrap Path---------------------------------

export BOLTZROOT=/home/hiba/abinitio/boltztrap-1.2.5/src
export PATH=$PATH:$BOLTZROOT

#----------------------------------------------------------

2. Calculation

We need 3 files and the script q2boltz.py

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Si-boltz> ls
Si.nscf.in  Si.pbe-rrkj.UPF  Si.scf.in

Si.scf.in

&CONTROL
 calculation='scf',
 restart_mode='from_scratch',
 prefix='Si',
 pseudo_dir='../pseudo/',
 outdir='../tmp/',
/
&SYSTEM
 ibrav=2,
 celldm(1)=10.2625,
 nat=2,
 ntyp=1,
 ecutwfc=60.0,
 ecutrho=720.0,
/
&ELECTRONS
 mixing_beta=0.7,
 conv_thr=1d-8,
/
ATOMIC_SPECIES
 Si 28.0855 Si.pbe-rrkj.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

Si.nscf.in

&CONTROL
 calculation='nscf',
 verbosity='high',
 prefix='Si',
 pseudo_dir='./',
 outdir='./tmp/',
/
&SYSTEM
 ibrav=2,
 celldm(1)=10.2625,
 nat=2,
 ntyp=1,
 ecutwfc=60.0,
 ecutrho=720.0,
 occupations='smearing',
 degauss=0.005,
/
&ELECTRONS
 mixing_beta=0.7,
 conv_thr=1d-8,
/
ATOMIC_SPECIES
 Si 28.0855 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS (alat)
Si  0.00  0.00  0.00
Si  0.25  0.25  0.25
K_POINTS automatic
12 12 12 1 1 1

 Pseudopotential Si.pbe-rrkjus.UPF

You can download the file using the following command

$ wget https://www.quantum-espresso.org/upf_files/Si.pbe-rrkjus.UPF --no-check-certificate

Script q2boltz.py

$ wget http://levilentz.com/BoltzTraP/qe2boltz.py

 

SCF calculation

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Si-boltz> pw.x < Si.scf.in |tee Si.scf.out

NSCF calculation

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Si-boltz> pw.x < Si.nscf.in |tee Si.nscf.out

 

Boltztrap calculation

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Si-boltz> python qe2boltz.py Si pw 6.7320 0

algerien1970@linux-wipm:~/abinitio/QE-tutorials/Si-boltz> X_trans Boltztrap

 

Si.intrans

 

Reference: 

Tutorial   https://drive.google.com/file/d/1rX3yrRm1gR2qbcLSH96m_CXiYNcRXXZp/view

Input files     https://drive.google.com/file/d/1Xdo_3uFXyY1uZCsLWFvRCYU8vqeljKtH/view

Video  https://www.youtube.com/watch?v=X8O3tXwTp9Y&t=828s

For more information check the following link

https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/ 

https://nanohub.org/tools/amobt

https://giters.com/suan12/EPA