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Releases: MaterSim/vasprun

v1.0.5

07 Jun 22:13
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Add the support to plot the combined band_dos plot.

v1.0.4

14 Feb 15:00
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Ignore the VASP SCF error when it occurs at the beginning stage.

v1.0.2

04 Jan 17:30
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Fixed a minor bug when pdos is not present

v1.0.1

18 Aug 05:38
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  • add SPIN=2 support
  • save the contributing bands info

vasprun-xml v1.1

22 Oct 18:46
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vasprun-xml v1.1 Pre-release
Pre-release

vasprun-xml is used for quick analysis of vasp calculation solely from vasprun.xml. It has the following features:

  • band gap calculation
  • dos plot (total dos / orbital partial dos / atomic partial dos)
  • band structure plot (with color map enhancement)
  • incar/potcar/poscar generation
  • force analysys
  • KS orbital eigenvalue analysys
  • dynamical matrix (to add)
  • elastic constants (to add)
  • dielectric constants (to add)

A full documentation has been moved to https://vasprun-xml.readthedocs.io/en/latest/index.html