AlmaBTE Interface

AlmaBTE is a package that computes the thermal conductivity of bulk materials, thin films and superlattices. OpenBTE is interfaced with AlmaBTE for RTA calculations via the script almabte2openbte.py.

Assuming you have AlmaBTE in your current PATH, this an example for Si.

• Download Silicon force constants from AlmaBTE’s database

  wget https://almabte.bitbucket.io/database/Si.tar.xz
  tar -xf Si.tar.xz && rm -rf Si.tar.xz
  

• Compute bulk scattering time with AlmaBTE.

  echo "<singlecrystal>
  <compound name='Si'/>
  <gridDensity A='8' B='8' C='8'/>
  </singlecrystal>" > inputfile.xml
  
  VCAbuilder inputfile.xml
  phononinfo -f Si/Si_8_8_8.h5 300.0
  

• A file named Si_8_8_8_300K.phononinfo is in your current directory. Note that you can specify the temperature. Here we choose 300 K. The file rta.db can then be created with

  AlmaBTE2OpenBTE Si_8_8_8_300K.phononinfo
  

Finally, you can load the data with

from openbte import load_rta

rta_data = load_rta('rta',source='local')