PDOS

Print out the XAS PDOS projected per kind and angular momentum [Edit on GitHub]

Mentions: ⭐Density of States

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

Type: enum
Default: DEBUG
Lone keyword: SILENT
Usage: silent

Description: Level starting at which this property is printed [Edit on GitHub]

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

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:

  • NO Do not mark last iteration specifically

  • NUMERIC Mark last iteration with its iteration number

  • SYMBOLIC Mark last iteration with lowercase letter l

APPEND

Type: logical
Default: F
Lone keyword: T
Usage: APPEND

Description: Append the DOS/PDOS obtained at different iterations to the output file. By default the file is overwritten [Edit on GitHub]

COMMON_ITERATION_LEVELS

Type: integer
Default: 1
Usage: COMMON_ITERATION_LEVELS

Description: 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]

COMPONENTS

Type: logical
Default: F
Lone keyword: T
Usage: COMPONENTS

Description: Print out PDOS distinguishing all angular momentum components. [Edit on GitHub]

DELTA_E

Type: real
Default: 1.00000000E-003
Usage: DELTA_E 0.0005

Description: Energy spacing of the DOS/PDOS output grid. [Edit on GitHub]

FILENAME

Type: string
Usage: FILENAME ./filename

Description: 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_KEY

Description: 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]

NDIGITS

Type: integer
Default: 6

Description: Specify the number of digits used to print DOS/PDOS values. [Edit on GitHub]

NLUMO

Type: integer
Default: 0
Usage: NLUMO integer

Description: 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. [Edit on GitHub]

OUT_EACH_STATE

Type: integer
Default: -1
Aliases: OUT_EACH_MO
Usage: OUT_EACH_STATE integer

Description: Output on the status of the calculation every OUT_EACH_MO states. If -1 no output [Edit on GitHub]

__CONTROL_VAL

Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]