PDOS

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

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: enum = DEBUG

Lone keyword: SILENT

Usage: silent

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

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

ADD_LAST: enum = NO

Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

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

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]

APPEND: logical = F

Lone keyword: T

Usage: APPEND

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

BROADEN_TYPE: enum = GAUSSIAN

Usage: BROADEN_TYPE GAUSSIAN

Valid values:

  • GAUSSIAN Use a Gaussian broadening function.

  • LORENTZIAN Use a Lorentzian broadening function.

  • PSEUDO_VOIGT Use a pseudo-Voigt mixture of Lorentzian and Gaussian functions.

Type of broadening function used to produce the DOS/PDOS curve. [Edit on GitHub]

BROADEN_WIDTH: real = 1.00000000E-001 [eV]

Usage: BROADEN_WIDTH [eV] 0.1

Full width at half maximum (FWHM) of the DOS/PDOS broadening function. [Edit on GitHub]

COMMON_ITERATION_LEVELS: integer = 1

Usage: COMMON_ITERATION_LEVELS

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: logical = F

Lone keyword: T

Usage: COMPONENTS

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

DELTA_E: real = 1.00000000E-003

Usage: DELTA_E 0.0005

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

ENERGY_UNIT: enum = HARTREE

Usage: ENERGY_UNIT HARTREE

Valid values:

  • HARTREE Print energies in Hartree (a.u.).

  • EV Print energies in electronvolt.

Energy unit used for the printed DOS/PDOS energy axis. For broadened spectra, intensities are converted consistently to the selected energy unit. [Edit on GitHub]

ENERGY_ZERO: enum = AUTO

Usage: ENERGY_ZERO AUTO

Valid values:

  • AUTO Choose FERMI for smeared or fractionally occupied systems, otherwise HOCO.

  • ABSOLUTE Print absolute orbital energies.

  • FERMI Shift orbital energies by the Fermi energy.

  • HOCO Shift orbital energies by the highest occupied crystal orbital.

Reference energy used for the printed DOS/PDOS energy axis. With AUTO, the Fermi energy is used if smearing is enabled or fractional occupations are found; otherwise the highest occupied crystal orbital is used. [Edit on GitHub]

FILENAME: string

Usage: 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. [Edit on GitHub]

LOG_PRINT_KEY: logical = F

Lone keyword: T

Usage: LOG_PRINT_KEY

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: integer = 6

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

NLUMO: integer = 0

Usage: NLUMO integer

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: integer = -1

Aliases: OUT_EACH_MO

Usage: OUT_EACH_STATE integer

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

VOIGT_MIXING: real = 5.00000000E-001

Usage: VOIGT_MIXING 0.5

Lorentzian fraction of the pseudo-Voigt broadening function. [Edit on GitHub]

__CONTROL_VAL: integer = 8

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