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

• EACH

Keywords

• SECTION_PARAMETERS

• ADD_LAST

• ANGLE

• COMMON_ITERATION_LEVELS

• DIHEDRAL_ANGLE

• DISTANCE

• FILENAME

• LOG_PRINT_KEY

• POSITION

• POSITION_SCALED

• UNIT

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS: enum = HIGH

Lone keyword: SILENT

Usage: silent

Valid values:

• ON

• OFF

• SILENT

• LOW

• MEDIUM

• HIGH

• DEBUG

Level starting at which this property is printed [Edit on GitHub]

ADD_LAST: enum = NO

Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

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

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]

ANGLE: integer[3]

Keyword can be repeated.

Aliases: ANG

Usage: ANGLE {integer} {integer} {integer}

Print the angle formed by the atoms specified by their indices [Edit on GitHub]

COMMON_ITERATION_LEVELS: integer = 0

Usage: COMMON_ITERATION_LEVELS

How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]

DIHEDRAL_ANGLE: integer[4]

Keyword can be repeated.

Aliases: DIHEDRAL ,DIH

Usage: DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}

Print the dihedral angle between the planes defined by the atoms (a,b,c) and the atoms (b,c,d) specified by their indices [Edit on GitHub]

DISTANCE: integer[2]

Keyword can be repeated.

Aliases: DIS

Usage: DISTANCE {integer} {integer}

Print the distance between the atoms a and b specified by their indices [Edit on GitHub]

FILENAME: string = __STD_OUT__

Usage: FILENAME ./filename

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. [Edit on GitHub]

LOG_PRINT_KEY: logical = F

Lone keyword: T

Usage: LOG_PRINT_KEY

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]

POSITION: integer

Keyword can be repeated.

Aliases: POS

Usage: POSITION {integer} {integer} {integer}..{integer}

Print the position vectors in Cartesian coordinates of the atoms specified by a list of their indices [Edit on GitHub]

POSITION_SCALED: integer

Keyword can be repeated.

Aliases: POS_SCALED

Usage: POSITION_SCALED {integer} {integer} {integer}..{integer}

Print the position vectors in scaled coordinates of the atoms specified by a list of their indices [Edit on GitHub]

UNIT: string = angstrom

Usage: UNIT angstrom

Specify the unit of measurement for the quantity in output. All available CP2K units can be used. [Edit on GitHub]

__CONTROL_VAL: integer = 8

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