How to install and execute the classical version of BoltzTrap to calculate the transport properties

1) Download BoltzTraP.tar.bz2 from

http://www.icams.de/content/?page_id=356

2) Change to and extract it in your home directory in a terminal with 
the two commands:

cd ~
tar xvf BoltzTraP.tar.bz2

3) Edit the Makefile in a text editor like gedit; in the terminal, for 
example, with the two commands:

cd boltztrap-1.2.5/src/
gedit Makefile

Changing the contents in the Makefile so that it uses the same compiler 
settings that you use in siteconfig for WIEN2k usually works.

For ifort, I usually make the following changes in the Makefile:

1. Comment line 4, by changing "FC = gfortran" to "#FC = gfortran"

2. Comment line 7, by changing "FOPT  = -g -march=native -funroll-loops 
-O3 -ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize 
-fexternal-blas" to "#FOPT  = -g -march=native -funroll-loops -O3 
-ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize 
-fexternal-blas"

3. Comment line 10, by changing "LIBS = -llapack -lblas" to "#LIBS = 
-llapack -lblas"

4. Uncomment line 13, by changing "#FC = ifort" to "FC = ifort"

5. Uncomment line 14, by changing "#FOPT = -FR -mp1 -w -prec_div -pc80 
-pad -ip -DINTEL_VML" to "FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML"

6. Change line 22 from "#LIBS = -lmkl_lapack -lmkl_intel_lp64 
-lmkl_sequential -lmkl_core -lguide" to "LIBS = -lmkl_lapack95_lp64 
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread"

Note: The above settings are for ifort on 64 bit Linux.  If necessary, 
further adjust the settings for your system.

4) Compile BoltzTraP in the terminal:

make

5) Check if the installation is successful by running the CoSb3 example.

Continue in the terminal with the three commands:

cd ..
cd tests/CoSb3/
~/boltztrap-1.2.5/src/x_trans BoltzTraP

If the run completes successfully, it should output something similar to:

  ================ BoltzTraP vs 1.2.5 =============
  CoSb3
   XXXXXXXX
    1.09124078584052       7.469009471850292E-002 5.000000000000000E-004 
npoints
         2034
Doping level number     1 n =  0.100E+21 carriers/cm3
   Doping corresponds to   3.691981999400772E-002  excess holes per unit 
cell
Doping level number     2 n = -0.100E+21 carriers/cm3
   Doping corresponds to  -3.691981999400772E-002  excess electrons per 
unit cell
85.0u 1.4s 1:27.33 99.0% 0+0k 12392+31208io 40pf+0w

Reference: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-February/022356.html 

NB: You can chech this video 

BoltzTrap Patches:

 To download the patches click on the link below:

BoltzTrap-patches 

 

 1/To use the package for spin-polarized and spin-orbit calculations use the following patch:

-Place gather_energy.patch into path-to-BoltzTraP/util
- Apply the patch with: patch -b gather_energy.pl gather_energy.patch

 Description: Modifies gather_energy.pl so that it should work for parallel spin polarized and parallel spin orbit calculations.
To use, add -up or -dn flag (usage: gather_energy.pl [case] [-up/-dn]).

  2/ To plot  The chemical potential (Ef) vs temperature (T) vs Seebeck coefficient (S) 

we proceed as follow:

 

* we copy the script   addblanks.awk to the working repertory 

* we run the following command:

       cp case.trace data.trace    ---------> to create the file data.trace needed for 

the plotting

 * we call the gnuplot tool 

      gnuplot

* we run this command:

  gnuplot> set xlabel "Ef [Ry]"; set ylabel "T [K]"; set zlabel "S"; splot "<awk -f 

addblanks.awk data.trace" using 1:2:5 with lines

                            --------> you will get the plotting

 Example of plotting

 

 

 NB: We will present later the installation and the execution of the modified version of our 

colleague Benabdellah