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First Release of 2022
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@sblisesivdin sblisesivdin released this 04 Mar 11:12
· 257 commits to main since this release
v22.3.0
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Learn about vigilant mode.

This is the first release of 2022. The most important feature added in this release is the elastic calculation! (Equation of State and Elastic Tensors) Also, we added a new command to decrease the size of huge gpw files. It is useful when you work on an HPC and want to transfer your files. Also, DOS smearing width and number of points can be changed now.

Thank you for trying and helping to gpaw-tools to make it better.

Release notes

  • New calculation: with Elastic_calc=True, Equation of State and elastic tensor values will be calculated.
  • Elastic_calc is added to gg.py.
  • A new example about elastic calculations is added.
  • Many comments added to gg.py for better understanding the code.
  • DOS_npoints and DOS_width variables are added for number of points and smearing value, respectively.
  • Saving PNG versions of band structure and DOS even in -d argument is not used.
  • shrinkgpw.py command for extracting wavefunctions from huge gpw files and save with a different name.
  • New benchmarks were added.
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