Vaspwave.h5: Difference between revisions
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{{DISPLAYTITLE:vaspwave.h5}} | |||
The {{FILE|vapwave.h5}} file is the hdf5 counterpart of the {{FILE|WAVECAR}} and {{FILE|CHGCAR}} files. | The {{FILE|vapwave.h5}} file is the hdf5 counterpart of the {{FILE|WAVECAR}} and {{FILE|CHGCAR}} files. | ||
This file contains the orbitals in case {{TAG|LWAVEH5}}=.TRUE. is set in the {{FILE|INCAR}} file and the charge density when {{TAG|LCHARGH5}}=.TRUE. in the {{FILE|INCAR}} file. | This file contains the orbitals in case {{TAG|LWAVEH5}}=.TRUE. is set in the {{FILE|INCAR}} file and the charge density when {{TAG|LCHARGH5}}=.TRUE. in the {{FILE|INCAR}} file. | ||
Calculations can be restarted from this file in the same manner as they could from the {{FILE|WAVECAR}} file. | Calculations can be restarted from this file in the same manner as they could from the {{FILE|WAVECAR}} file. | ||
Revision as of 09:00, 17 October 2023
The vapwave.h5 file is the hdf5 counterpart of the WAVECAR and CHGCAR files. This file contains the orbitals in case LWAVEH5=.TRUE. is set in the INCAR file and the charge density when LCHARGH5=.TRUE. in the INCAR file. Calculations can be restarted from this file in the same manner as they could from the WAVECAR file.