vaspout.h5

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The vaspout.h5 file is a hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp.

At the highest level, the vaspout.h5 has the following HDF5 groups:

  1. input - contains hierarchical versions of these files after parsing.
  2. original - contains a textual copy of the KPOINTS, INCAR, POSCAR and POTCAR files that were provided to start the calculation.
  3. intermediate - contains information from MD and ionic relaxation calculations, including the positions of the ions, forces, stresses, and total energies for each ionic step.
  4. results - contains the final quantities of the calculation like the density of states, electronic eigenvalues, linear-response functions, etc...
  5. version - keeps track of which version of VASP was used to produce this file. This is needed for compatibility reasons with older files.
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