Section STM

• Controls the printing of cubes for the generation of STM images.

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

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • APPEND
  • BIAS
  • COMMON_ITERATION_LEVELS
  • FILENAME
  • LOG_PRINT_KEY
  • NLUMO
  • REF_ENERGY
  • STRIDE
  • TH_TORB

• Keyword descriptions

  SECTION_PARAMETERS
  	&STM {Keyword}
  	Level starting at which this property is printed
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DEBUG
  	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.

  BIAS
  	BIAS {Real} ...
  	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 positive biases are used, sufficiently many unoccupied stated (see ADDED_MOS and NLUMO ) should be computed.
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 0.00000000E+000
  	Default unit: [eV]

  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.

  NLUMO
  	NLUMO {Integer}
  	If the printkey is activated controls the number of additional lumos that are computed to be able to reproduce STM images obtained from positive bias (imaging unoccupied states)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  REF_ENERGY
  	REF_ENERGY {Real}
  	By default the reference energy is the Fermi energy. In order to compare with STS experiments, where specific energy ranges are addressed, here one can set a different reference energy. The energy range is anyway controlled by the BIAS
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [eV]

  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

  TH_TORB
  	TH_TORB {Keyword}
  	Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images
  	This 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