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ALAMODE version 1.4.0 (2022-06-21)
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@ttadano ttadano released this 21 Jun 06:53
· 313 commits to develop since this release
v.1.4.0
df5dd7d

New

  • FC_ZERO_THR tag (alm) for solving #71
  • STOP_CRITERION tag (alm) for stopping the cross-validation calculation when appropriate
  • FC3_SHENGBTE tag (alm) for saving third-order force constants for ShengBTE format
  • ZMODE tag (anphon) for computing mode effective charges
  • UCORR and SHIFT_UCORR tags (anphon) for computing displacement-displacement correlation function
  • extract.py can extract data from vaspout.h5 for VASP6

Changes

  • Update the predefined values of atomic weights and isotope factors
  • Add new lines before printing warning/error messages. #61
  • Make non-analytic correction of dynamical matrix to be periodic in G
  • The file suffix for phonon eigenvectors is .evec, .band.evec, or .mesh.evec depending on the input KPMODE.
  • scph_to_qefc.py now accepts ibrav/=0 and .fc files containing the macroscopic field

Fixes

  • Fix minor typos in the documentation pages
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