STRUCTURE_DATA

Request the printing of special structure data during a structure optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT). [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

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

Description: Level starting at which this property is printed

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

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ADD_LAST

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.

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

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ANGLE

Type: integer[3]
Repeatable: yes
Aliases: ANG
Usage: ANGLE {integer} {integer} {integer}

Description: Print the angle formed by the atoms specified by their indices

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COMMON_ITERATION_LEVELS

Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELS

Description: How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)

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DIHEDRAL_ANGLE

Type: integer[4]
Repeatable: yes
Aliases: DIHEDRAL, DIH
Usage: DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}

Description: Print the dihedral angle between the planes defined by the atoms (a,b,c) and the atoms (b,c,d) specified by their indices

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DISTANCE

Type: integer[2]
Repeatable: yes
Aliases: DIS
Usage: DISTANCE {integer} {integer}

Description: Print the distance between the atoms a and b specified by their indices

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FILENAME

Type: string
Default: __STD_OUT__
Usage: FILENAME ./filename

Description: controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.

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LOG_PRINT_KEY

Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY

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)

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POSITION

Type: integer[ ]
Repeatable: yes
Aliases: POS
Usage: POSITION {integer} {integer} {integer}..{integer}

Description: Print the position vectors in Cartesian coordinates of the atoms specified by a list of their indices

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POSITION_SCALED

Type: integer[ ]
Repeatable: yes
Aliases: POS_SCALED
Usage: POSITION_SCALED {integer} {integer} {integer}..{integer}

Description: Print the position vectors in scaled coordinates of the atoms specified by a list of their indices

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UNIT

Type: string
Default: angstrom
Usage: UNIT angstrom

Description: Specify the unit of measurement for the quantity in output. All available CP2K units can be used.

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__CONTROL_VAL

Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key

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