The CP2K project : input section STRUCTURE_DATA

Section STRUCTURE_DATA

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%PRINT%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). This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
silent
Level starting at which this proprety is printed
This optional keyword expects a keyword
This keyword behaves as a switch SILENT . Default value: HIGH
valid keywords: ON, OFF, SILENT, LOW, MEDIUM, HIGH, DEBUG
ADD_LAST
ADD_LAST NUMERIC
If the last iteration should be added, and if it should be marked symbolically (with 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.
This optional keyword expects a keyword. Default value: NO
valid keywords: NO, NUMERIC, SYMBOLIC
COMMON_ITERATION_LEVELS
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)
This optional keyword expects an integer. Default value: 0
FILENAME
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.
This optional keyword expects a string. Default value: __STD_OUT__
LOG_PRINT_KEY
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)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
__CONTROL_VAL
hidden parameter that controls storage, printing,... of the print_key
This optional keyword expects an integer. Default value: 8
UNIT
UNIT angstrom
Specify the unit of measurement for the quantity in output. All available CP2K units can be used.
This optional keyword expects a word. Default value: angstrom
POSITION
POSITION {integer}
Print the position vector of atom a specified by its index
This optional keyword expects an integer, and may repeat
variants: POS
DISTANCE
DISTANCE {integer} {integer}
Print the distance between the atoms a and b specified by their indices
This optional keyword expects precisely 2 integers, and may repeat
variants: DIS
ANGLE
ANGLE {integer} {integer} {integer}
Print the angle formed by the atoms specified by their indices
This optional keyword expects precisely 3 integers, and may repeat
variants: ANG
DIHEDRAL_ANGLE
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
This optional keyword expects precisely 4 integers, and may repeat
variants: DIHEDRAL, DIH


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