LCHARGH5: Difference between revisions
No edit summary |
No edit summary |
||
| Line 4: | Line 4: | ||
---- | ---- | ||
In most case it is enough to set {{TAG|LH5}} and/or {{TAG|LCHARG}} with the following exception: Explicitly set {{ | In most case it is enough to set {{TAG|LH5}} and/or {{TAG|LCHARG}} with the following exception: Explicitly set | ||
{{TAGBL|LCHARGH5}}=True | |||
{{TAGBL|LH5}}=False | |||
in order to get the charge density to the {{FILE|vaspwave.h5}} for plotting with {{py4vasp}} while running a calculation where restart information (wave functions, etc) is written to legacy files ({{FILE|WAVECAR}}). | |||
{{NB|mind|{{TAG|LCHARGH5}} is available as of VASP version 6.0}} | {{NB|mind|{{TAG|LCHARGH5}} is available as of VASP version 6.0}} | ||
Latest revision as of 11:03, 19 September 2025
LCHARGH5 = [logical]
Default: LCHARGH5 = LH5
Description: Determines whether the charge densities are written to vaspwave.h5.
In most case it is enough to set LH5 and/or LCHARG with the following exception: Explicitly set
LCHARGH5=True LH5=False
in order to get the charge density to the vaspwave.h5 for plotting with py4vasp while running a calculation where restart information (wave functions, etc) is written to legacy files (WAVECAR).
| Mind: LCHARGH5 is available as of VASP version 6.0 |