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]. | ||
Revision as of 12:36, 17 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.
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.