PROCAR OPT: Difference between revisions

Revision as of 15:46, 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 set.

The PROCAR_OPT file has the same format as PROCAR; see that page for a detailed description.

@@ Line 1: / Line 1: @@
 {{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 or all {{TAG|RWIGS}} values are set.
+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 set.
-The 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.
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