spg-siesta

[En]

This implementation makes siesta able to generate input files for BoltzTraP, and study thermoelectricity proprietes. It is implemented in version siesta-4.1-b3.

Install

On path/to/siesta/Obj folder type:

git clone https://github.com/lucas-campagna/spg-siesta.git

Or Download it directly from https://github.com/lucas-campagna/spg-siesta clicking in button Clone or download > Download ZIP. Save it in path/to/siesta/Obj folder as before.

After this, run ./configure script. It'll modify:

• Makefile, to include the new spg.make in the correct position;
• siesta_analysis.F, to include, in the correct position, the call to the subroutine that makes all the work.

This script will try to compile spglib using cmake acording to https://atztogo.github.io/spglib/install.html (accessed 20/09/2018). If this does not work for you, we are not responsible, consider the previous link.

This script will automatically back up the Makefile and siesta_analysis.F. To return to the original state of your siesta run backup script.

We encorage you to read the scripts and subroutines and sugests betters ways to do his jobs.

Compile Siesta normaly.

Possibly, it's necessary to do source /opt/intel/bin/compilervars.sh intel64 to run your simulations.

How to use

This extention add up the following pamarmeters to FDF file.

%block BT.kgrid_Monkhorst_Pack

Specify the grid of reciprocal space for termoletricity calculations on BoltzTraP.

%block BT.kgrid_Monkhorst_Pack
  kx   0   0   0.0
   0  ky   0   0.0
   0   0  kz   0.0
%endblock BT.kgrid_Monkhorst_Pack

Where kx, ky and kz are integers values.

BT.Symprec

Tolerane of symmetry operations. Standard value is 0.5.

BT.First_Band, BT.Last_Band

First and last index (Fortran like) of the set of bands to do the calculations. Standard values are 1 and no_u (amount of bands).