PDOS
Print out the XAS PDOS projected per kind and angular momentum [Edit on GitHub]
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: enum
Default: DEBUG
Lone keyword: SILENT
Usage: silentDescription: Level starting at which this property is printed
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.
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: T
Usage: APPENDDescription: Append the DOS/PDOS obtained at different iterations to the output file. By default the file is overwritten
- COMMON_ITERATION_LEVELS
Type: integer
Default: 1
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)
- COMPONENTS
Type: logical
Default: F
Lone keyword: T
Usage: COMPONENTSDescription: Print out PDOS distinguishing all angular momentum components.
- DELTA_E
Type: real
Default: 1.00000000E-003
Usage: DELTA_E 0.0005Description: Energy spacing of the DOS/PDOS output grid.
- 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.
- 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)
- NDIGITS
Type: integer
Default: 6Description: Specify the number of digits used to print DOS/PDOS values.
- NLUMO
Type: integer
Default: 0
Usage: NLUMO integerDescription: Number of unoccupied orbitals to include in the DOS/PDOS (-1=all). For OT calculations, the requested virtual orbitals are generated after SCF using the OT eigensolver. For diagonalization calculations, SCF%ADDED_MOS is increased if needed to make the requested unoccupied orbitals available.
- OUT_EACH_STATE
Type: integer
Default: -1
Aliases: OUT_EACH_MO
Usage: OUT_EACH_STATE integerDescription: Output on the status of the calculation every OUT_EACH_MO states. If -1 no output
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key