Vaspout.h5: Difference between revisions
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{{DISPLAYTITLE:vaspout.h5}} | {{DISPLAYTITLE:vaspout.h5}} | ||
The {{FILE|vaspout.h5}} file is a hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. | The {{FILE|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 [https://www.vasp.at/py4vasp/latest/ py4vasp]. | To analyze the data in this file we recommend using [https://www.vasp.at/py4vasp/latest/ py4vasp]. | ||
This file is only produced if your VASP version was compiled with [[HDF5 support]]. | |||
== Contents of the file == | |||
At the highest level, the {{FILE|vaspout.h5}} has the following HDF5 groups: | At the highest level, the {{FILE|vaspout.h5}} has the following HDF5 groups: | ||
Revision as of 08:53, 20 October 2023
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.
This file is only produced if your VASP version was compiled with HDF5 support.
Contents of the file
At the highest level, the vaspout.h5 has the following HDF5 groups:
- input - contains hierarchical versions of these files after parsing.
- original - contains a textual copy of the KPOINTS, INCAR, POSCAR and POTCAR files that were provided to start the calculation.
- intermediate - contains information from MD and ionic relaxation calculations, including the positions of the ions, forces, stresses, and total energies for each ionic step.
- results - contains the final quantities of the calculation like the density of states, electronic eigenvalues, linear-response functions, etc...
- version - keeps track of which version of VASP was used to produce this file. This is needed for compatibility reasons with older files.