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ALAMODE version 1.0.0 (2017-11-21) source code.tar.gz 2017-11-20 5.4 MB
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ALAMODE version 1.0.0 (2017-11-21) source code.zip 2017-11-20 5.4 MB
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ALAMODE version 1.0.0 (2017-11-21).tar.gz 2017-11-20 5.4 MB
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ALAMODE version 1.0.0 (2017-11-21).zip 2017-11-20 5.4 MB
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README.md 2017-11-20 667 Bytes
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Totals: 5 Items   21.6 MB 0

New

  • Self-consistent phonon calculation (MODE = SCPH)
  • Ewald summation for the non-analytic term of the dynamical matrix (NONANALYTIC = 3).
  • Support of the CLASSICAL option.
  • Python auxiliary script for LAMMPS

Changes

  • P+ and P- are printed seperately in PREFIX.sps when SPS = 1
  • Use C++11 standard. From this version, the C++ compiler must support the C++11 standard.
  • The anphon code symmetrize the Born effective charges

Fix

  • Loosen the tolerance to detect the multiplicity of force constants. This is an important fix for low symmetry structures.
  • Fixed a problem of the restart mode of MODE = RTA
Source: README.md, updated 2017-11-20