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ShengBTE v1.0.0

posted Apr 7, 2015, 4:28 AM by Jesús Carrete Montaña   [ updated Apr 7, 2015, 4:29 AM ]
Version 1.0.0 of ShengBTE comes with a few new features:
  • Optimized code for handling RTA-only calculations when convergence=.false.
  • New code for avoiding very narrow peaks in the DOS and projected DOS. This has no effect on the thermal conductivity or other related quantities, but makes those densities easier to plot.
  • Implementation of time reversal symmetry (thanks go to Dr. Youdi Kuang).
v1.0.0 also fixes an important bug. Acoustic frequencies at Gamma were assumed to be exactly 0 in the scattering rate calculations, but not actually set to zero. This caused quite a lot of trouble for certain crystal structures.

Moreover, the documentation has been rewritten in Markdown to make it simpler to read from a text-only terminal.

The new release can be obtained from the Downloads section.