FINAL_STRUCTURE

Controls the dumping of the final geometry and cell for optimization tasks. Currently CIF and XYZ formats are available, as controlled independently by PRINT_CIF and PRINT_XYZ respectively, with the same file name except for extension suffix. [Edit on GitHub]

Mentions: ⭐Geometry and cell optimization, ⭐Restarting CP2K Calculations

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

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Type: enum
Default: LOW
Lone keyword: SILENT
Usage: silent

Description: Level starting at which this property is printed. Printing is activated when the GLOBAL/PRINT_LEVEL of a task is higher than or equal to the level as specified here; to override this comparison, use ON to always print or OFF to never print. Explicitly giving the section without a level or ON or OFF is treated as if SILENT is specified, whereas omitting the section is treated implicitly using the default value. [Edit on GitHub]

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

ADD_LAST

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Type: enum
Default: NO
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Description: If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step. [Edit on GitHub]

Valid values:

  • NO Do not mark last iteration specifically

  • NUMERIC Mark last iteration with its iteration number

  • SYMBOLIC Mark last iteration with lowercase letter l

COMMON_ITERATION_LEVELS

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Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELS <INTEGER>

Description: How many iteration levels should be written in the same file (no extra information about the actual iteration level is written to the file). Set to 0 to use the current iteration level, 1 to use the next level, …, in the stack of iteration levels (printed by setting the GLOBAL/ITER_LEVEL_VERBOSITY to STACK). [Edit on GitHub]

FILENAME

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Type: string
Default: FINAL
Value must be double-quoted if followed by inline comments.
Usage: FILENAME ./filename

Description: Controls part of the filename for output.

  • Use __STD_OUT__ (exactly as written here) for the screen or standard logger (stdout).

  • Use filename to obtain projectname-filename with projectname defined by &GLOBAL/PROJECT_NAME.

  • Use ./filename to get a filename with a middle name (if present), iteration numbers and extension always added to the filename.

  • Use =filename to get filename always exactly as typed, but please note that this can lead to clashes of filenames. [Edit on GitHub]

LOG_PRINT_KEY

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Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY <LOGICAL>

Description: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]

PRINT_ATOM_KIND

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Type: logical
Default: F
Lone keyword: T
Usage: PRINT_ATOM_KIND {LOGICAL}

Description: Write the atom kind given in the subsys section instead of the element symbol in the extended XYZ file. [Edit on GitHub]

PRINT_CIF

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Type: logical
Default: T
Lone keyword: T
Usage: PRINT_CIF T

Description: Print the final structure as CIF. Currently the structure will always be dumped with the asymmetric space group P 1 as a triclinic system with a single symmetry-equivalent position x, y, z for all atoms. All fractional coordinates are in the range [0,1] and all occupancies are unity. [Edit on GitHub]

PRINT_XYZ

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Type: logical
Default: T
Lone keyword: T
Usage: PRINT_XYZ T

Description: Print the final structure as XYZ. The cell information is available in the comment line according to the extended XYZ specification as the Lattice=... field, and the unit is angstrom for both the cell vectors and the atomic coordinates. [Edit on GitHub]

__CONTROL_VAL

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Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]