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Published November 12, 2018 | Version v0.9.5
Software Open

zerothi/sisl: v0.9.5

Authors/Creators

  • 1. DTU Computing Center

Description

  • Fixed temperature for phonon output pht*nc files

  • Added tbtprojncSileTBtrans sile for analyzing projected transmissions

  • Removed deprecated dhSileTBtrans

  • Bug fix for binary grid files with Siesta and also reads using fdf-files

  • Changed default self-energy eta values to 1e-4 eV

  • Added Zak-phase calculations (thanks to T. Frederiksen)

  • Updated lots of State methods

  • added Bloch expansion class which can expand any method

  • self-energy calculations:

    • Much faster 
      - enabled left/right self-energies in one method

  • fixed AtomicOrbital copies

  • enabled TSGF reads

  • Added noise-power calculations for TBT.nc files

  • Fixed TBT.SE.nc files, units and scattering matrix retrieval

  • added more VASP files

Files

zerothi/sisl-v0.9.5.zip

Files (4.3 MB)

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md5:a0723d4ac161730f196f4dd58b3d3000
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Additional details

Related works

Is supplement to
https://github.com/zerothi/sisl/tree/v0.9.5 (URL)