Section MO_CUBES

• Controls the printing of cubes of the molecular orbitals.

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

• This section cannot be repeated and can be optional.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • APPEND
  • COMMON_ITERATION_LEVELS
  • FILENAME
  • LOG_PRINT_KEY
  • NHOMO
  • NLUMO
  • STM
  • STM_BIAS
  • STRIDE
  • TH_TORB
  • WRITE_CUBE

• 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: HIGH
  	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

  APPEND
  	append the cube files when they already exist
  	This optional 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 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.

  NHOMO
  	If the printkey is activated controls the number of homos that dumped as a cube (-1=all), eigenvalues are always all dumped
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  NLUMO
  	If the printkey is activated controls the number of lumosthat are printed and dumped as a cube (-1=all)
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5

  STM
  	do stm
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  STM_BIAS
  	Bias energy for scanning tunneling microscopy (STM) image generation.Orbital densities are summed according to the bias energy.For negative values, states in the range ]EF+bias,EF] are summed,While positive values sum states in the range [EF,EF+bias[.If postive biases are used, sufficiently many unoccupied stated (see ADDED_MOS and NLUMO ) should be computed.
  	This optional keyword cannot be repeated and it expects a list of reals.
  	Default value: 0.00000000E+00
  	Default unit: [eV]

  STRIDE
  	STRIDE 2 2 2
  	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 optional keyword cannot be repeated and it expects a list of integers.
  	Default value: 2 2 2

  TH_TORB
  	TH_TORB S DZ2
  	Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images
  	This optional keyword can be repeated and it expects precisely one keyword.
  	Default value: S
  	List of valid keywords: DX2 x^2 orbital DXY dxy orbital DY2 y^2 orbital DYZ dyz orbital DZ2 z^2 orbital DZX dzx orbital PX px orbital PY py orbital PZ pz orbital S s orbital

  WRITE_CUBE
  	If the MO cube file should be written. If false, the eigenvalues are still computed. Can also be useful in combination with STM calculations
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.