Section E_DENSITY_CUBE

• Controls the printing of cube files with the electronic density and, for LSD calculations, the spin density

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

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • APPEND
  • COMMON_ITERATION_LEVELS
  • FILENAME
  • LOG_PRINT_KEY
  • NGAUSS
  • STRIDE
  • TOTAL_DENSITY
  • XRD_INTERFACE

• Keyword descriptions

  SECTION_PARAMETERS
  	&E_DENSITY_CUBE {Keyword}
  	Level starting at which this property is printed
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: HIGH
  	List of valid keywords: DEBUG Without description, yet. HIGH Without description, yet. LOW Without description, yet. MEDIUM Without description, yet. OFF Without description, yet. ON Without description, yet. SILENT Without description, yet.

  ADD_LAST
  	ADD_LAST {Keyword}
  	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.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NO
  	List of valid keywords: NO Do not mark last iteration specifically NUMERIC Mark last iteration with its iteration number SYMBOLIC Mark last iteration with lowercase letter l

  APPEND
  	APPEND {Logical}
  	append the cube files when they already exist
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  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 keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  FILENAME
  	FILENAME {String}
  	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 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 keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NGAUSS
  	NGAUSS {Integer}
  	Number of Gaussian functions used in the expansion of atomic (core) density
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 12

  STRIDE
  	STRIDE {Integer} ...
  	The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: 2 2 2

  TOTAL_DENSITY
  	TOTAL_DENSITY {Logical}
  	Print the total electronic density in the case of a GAPW run. This keyword has only an effect, if PAW atoms are present. The default is to print only the soft part of the electronic density and to ignore the hard part. NOTE: The total density in real space might exhibit unphysical features like spikes due to the finite and thus truncated g vector expansion
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  XRD_INTERFACE
  	XRD_INTERFACE {Logical}
  	It activates the print out of exponents and coefficients for the Gaussian expansion of the core densities, based on atom calculations for each kind. The resulting core dansities are needed to compute the form factors. If GAPW the local densities are also given in terms of a Gaussian expansion, by fitting the difference between local-fhard and local-soft density for each atom. In this case the keyword TOTAL_DENSITY is set to FALSE
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.