PROCAR OPT: Difference between revisions
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(Fix "values are set" → "values are positive" per source (RWIGS<=0 check)) |
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{{DISPLAYTITLE:PROCAR_OPT}} | {{DISPLAYTITLE:PROCAR_OPT}} | ||
The {{FILE|PROCAR_OPT}} file contains the spd- and site-projected wave function character at the '''k''' points of the {{TAG|KPOINTS_OPT}} driver. It is written whenever the {{TAG|KPOINTS_OPT}} driver is active, i.e., when a {{FILE|KPOINTS_OPT}} file is present or {{TAG|KSPACING_OPT}} is set in the {{FILE|INCAR}} file, and {{TAG|LORBIT|10|op=>=}} or all {{TAG|RWIGS}} values are | The {{FILE|PROCAR_OPT}} file contains the spd- and site-projected wave function character at the '''k''' points of the {{TAG|KPOINTS_OPT}} driver. It is written whenever the {{TAG|KPOINTS_OPT}} driver is active, i.e., when a {{FILE|KPOINTS_OPT}} file is present or {{TAG|KSPACING_OPT}} is set in the {{FILE|INCAR}} file, and {{TAG|LORBIT|10|op=>=}} or all {{TAG|RWIGS}} values are positive. | ||
The {{FILE|PROCAR_OPT}} file has the same format as {{FILE|PROCAR}}; see that page for a detailed description. | The {{FILE|PROCAR_OPT}} file has the same format as {{FILE|PROCAR}}; see that page for a detailed description. | ||
Latest revision as of 15:48, 20 March 2026
The PROCAR_OPT file contains the spd- and site-projected wave function character at the k points of the KPOINTS_OPT driver. It is written whenever the KPOINTS_OPT driver is active, i.e., when a KPOINTS_OPT file is present or KSPACING_OPT is set in the INCAR file, and LORBIT >= 10 or all RWIGS values are positive.
The PROCAR_OPT file has the same format as PROCAR; see that page for a detailed description.
Related tags and articles
Tags: LKPOINTS_OPT, KSPACING_OPT, LORBIT, RWIGS
Files: KPOINTS_OPT, PROCAR