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All Projects → qzhu2017 → vasprun

qzhu2017 / vasprun

Licence: other
quick analysis of vasp calculation

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python
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vasppostprocess

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Downloads python version Documentation Status

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
  • elastic constants (to add)
  • dielectric constants
  • polarization

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

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