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v.1.5.0

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@ttadano ttadano released this 28 Feb 15:36
· 16 commits to develop since this release
v.1.5.0
d86ab0f

New

  • Structural optimization at finite temperatures based on SCPH and QHA (see RELAX_STR tag, &relax, &qha, &displace, and &strain field for more details.)
  • New way to distribute anharmonic force constants to periodic images (PERIODIC_IMAGE_CONV=1) is set to default. If you want to move back to the older convention, please set PERIODIC_IMAGE_CONV=0.

Fix

  • Fix a bug in IALGO=1 for the SCPH mode

Improvement

  • NONANALYTIC=3 (Ewald summation) is now compatible with MODE = SCPH
  • Computation of SCPH is accelerated
  • More efficient and robust VASP XML parser (requires lxml)

What's Changed

  • supply arguments which are used as global variables in functions in t… by @nim-hrkn in #87
  • structural optimization based on SCPH and QHA. by @r-masuki in #136
  • Faster mode transformation in calculating reciprocal-space IFCs. by @r-masuki in #169
  • Optimized PERIODIC_IMAGE_CONV=1 by @r-masuki in #170
  • Add tutorials by @r-masuki in #171

Full Changelog: v.1.4.2...v.1.5.0

Contributors

nim-hrkn and r-masuki
Assets 2
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