Section XRAY_DIFFRACTION_SPECTRUM

• Calculate and print the coherent X-ray diffraction spectrum

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / XRAY_DIFFRACTION_SPECTRUM

• This section cannot be repeated and can be optional.

• This section cites the following references: [Krack2000] [Krack2002]

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • COMMON_ITERATION_LEVELS
  • FILENAME
  • LOG_PRINT_KEY
  • Q_MAX

• Keyword descriptions

  SECTION_PARAMETERS
  	SILENT
  	Level starting at which this proprety is printed
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DEBUG
  	List of valid keywords: DEBUG HIGH LOW MEDIUM OFF ON SILENT

  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 cannot be repeated and it expects precisely one keyword.
  	Default value: NO
  	List of valid keywords: NO NUMERIC SYMBOLIC

  COMMON_ITERATION_LEVELS
  	COMMON_ITERATION_LEVELS <INTEGER>
  	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 cannot be repeated and it expects precisely one 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 cannot be repeated and it expects precisely one string.

  LOG_PRINT_KEY
  	LOG_PRINT_KEY <LOGICAL>
  	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 cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  Q_MAX
  	Q_MAX {REAL}
  	Maximum Q value calculated for the spectrum
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E+01
  	Default unit: [angstrom^-1]
  	Alias names for this keyword: Q_MAXIMUM