Vaspin.h5: Difference between revisions
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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}} and used as input for a new | 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]] | [[Category:Files]][[Category:Input files]] | ||
Revision as of 12:48, 17 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.