CASTEP2BoltzTraP interface
This directory contains CASTEP interface files to the BoltzTraP package for the solution of the semi-classical Boltzmann Transport Equation for electrons. The interface allows the user to convert the output files generated from a CASTEP run into a format which can be used by BoltzTraP. BoltzTraP is NOT part of CASTEP and the CASTEP authors are not responsible for it. You can find further information on BoltzTraP, including features and downloads, at http://www.imc.tuwien.ac.at/division_theoretical_chemistry/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/EN/
Getting Started
You can obtained the interface either as part of the CASTEP distribution, or download the most recent version from https://github.com/ganphys/castep2boltz
The current version of the interface (castep2boltz.py v.1.1) is compatible with BoltzTraP v.1.2.5
Prerequisites
The interface is a python script which uses python2.7 and requires the following libraries: numpy, ase and spglib
Before running the script the user needs to obtain .castep and .bands files from a CASTEP DoS calculation.
Installing
There is no need to install the script. If any of the prerequisite python libraries are missing, please try to install them through the terminal.
numpy
sudo apt-get install python-numpy
ase
sudo pip install --upgrade ase
spglib
sudo pip install pyspglib
Running castep2boltz.py
You can run the interface by simply calling the script:
castep2boltz.py <seedname> <optional arguments>
The optional arguments can be: so (for SOC calculations) or down (for spin down calculations) Output files for spin-up calculations are prepared without using any optional arguments.
If executed successfully, the script will create 4 output files which can be used later on in BoltzTraP:
<seedname>.energy or <seedname>.energyso
<seedname>.struct
<seedname>.intrans
BoltzTraP.def
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