STM
Controls the printing of cubes for the generation of STM images. [Edit on GitHub]
Mentions: ⭐STM images
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: enum
Default: DEBUG
Lone keyword: SILENT
Usage: silentDescription: Level starting at which this property is printed [Edit on GitHub]
Valid values:
ONOFFSILENTLOWMEDIUMHIGHDEBUG
- ADD_LAST
Type: enum
Default: NO
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)Description: 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. [Edit on GitHub]
Valid values:
NODo not mark last iteration specificallyNUMERICMark last iteration with its iteration numberSYMBOLICMark last iteration with lowercase letter l
- APPEND
Type: logical
Default: F
Lone keyword: TDescription: append the cube files when they already exist [Edit on GitHub]
Mentions: ⭐STM images
- BIAS
Type: real[ ]
Default: 0.00000000E+000 [eV]Description: 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. [Edit on GitHub]
Mentions: ⭐STM images
- COMMON_ITERATION_LEVELS
Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELSDescription: How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]
- FILENAME
Type: string
Usage: FILENAME ./filenameDescription: 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. [Edit on GitHub]
- LOG_PRINT_KEY
Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEYDescription: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]
- NLUMO
Type: integer
Default: 0Description: 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) [Edit on GitHub]
Mentions: ⭐STM images
- REF_ENERGY
Type: real
Default: 0.00000000E+000 [eV]Description: 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 [Edit on GitHub]
Mentions: ⭐STM images
- STRIDE
Type: integer[ ]
Default: 2 2 2
Usage: STRIDE 2 2 2Description: 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. [Edit on GitHub]
Mentions: ⭐STM images
- TH_TORB
Type: enum
Default: S
Repeatable: yes
Usage: TH_TORB s dz2Description: Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images [Edit on GitHub]
Valid values:
Ss orbitalPXpx orbitalPYpy orbitalPZpz orbitalDXYdxy orbitalDYZdyz orbitalDZXdzx orbitalDX2x^2 orbitalDY2y^2 orbitalDZ2z^2 orbital
Mentions: ⭐STM images
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]