Vaspin.h5: Difference between revisions
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{{DISPLAYTITLE:vaspin.h5}} | {{DISPLAYTITLE:vaspin.h5}} | ||
This file can be used to replace the typical {{FILE|INCAR}}, {{FILE|POSCAR}}, {{FILE|POTCAR}}, and {{FILE|KPOINTS}} files using a single HDF5 file. | This file can be used to replace the typical {{FILE|INCAR}}, {{FILE|POSCAR}}, {{FILE|POTCAR}}, and {{FILE|KPOINTS}} files using a single HDF5 file. | ||
Currently, we do not provide a tool to systematically create this file from scratch, instead, this feature is currently mostly intended to reproduce previous calculations. | Currently, we do not provide a tool to systematically create this file from scratch, instead, this feature is currently mostly intended to reproduce previous calculations. | ||
A {{FILE|vaspout.h5}} file that resulted from previous calculations can be renamed to {{FILE|vaspin.h5}}, copied to an empty directory, and used as input for a new VASP run. | A {{FILE|vaspout.h5}} file that resulted from previous calculations can be renamed to {{FILE|vaspin.h5}}, copied to an empty directory, and used as input for a new VASP run. | ||
[[Category:Files]][[Category:Input files]] | == Related tags and articles == | ||
* Other important [[:Category:Input files|input files]] include {{FILE|INCAR}}, {{FILE|KPOINTS}}, {{FILE |POSCAR}}, and {{FILE |POTCAR}} | |||
[[Category:Files]][[Category:Input files]][[Category:HDF5 support]] | |||
Latest revision as of 14:54, 20 October 2023
This file can be used to replace the typical INCAR, POSCAR, POTCAR, and KPOINTS files using a single HDF5 file.
Currently, we do not provide a tool to systematically create this file from scratch, instead, this feature is currently mostly intended to reproduce previous calculations.
A vaspout.h5 file that resulted from previous calculations can be renamed to vaspin.h5, copied to an empty directory, and used as input for a new VASP run.
Related tags and articles
- Other important input files include INCAR, KPOINTS, POSCAR, and POTCAR