WANNIER90

Interface to Wannier90 code. (EXPERIMENTAL) [Edit on GitHub]

Subsections

• EACH

Keywords

• SECTION_PARAMETERS

• ADDED_MOS

• ADD_LAST

• COMMON_ITERATION_LEVELS

• EXCLUDE_BANDS

• FILENAME

• KPOINTS_SOURCE

• LOG_PRINT_KEY

• MP_GRID

• REUSE_SCF_MOS

• SEED_NAME

• USE_BLOCH_PHASES

• VALIDATE_REUSE_SCF_MOS

• WANNIER_FUNCTIONS

• __CONTROL_VAL

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]

ADDED_MOS: integer = 0

Aliases: ADDED_BANDS

Number of MOs/Bands added to the Band Structure calculation. [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]

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]

EXCLUDE_BANDS: integer[ ]

Keyword can be repeated.

Usage: EXCLUDE_BANDS b1 b2 …

List of Bands excluded in the Wannier calculation. [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]

KPOINTS_SOURCE: enum = MP_GRID

Usage: KPOINTS_SOURCE MP_GRID

Valid values:

• MP_GRID Build the Wannier90 k-point mesh from WANNIER90%MP_GRID.

• SCF Use the full k-point mesh from DFT%KPOINTS.

Select the k-point source for the Wannier90 export. MP_GRID keeps the historical behavior and builds a full grid from WANNIER90%MP_GRID. SCF uses the full k-point mesh from DFT%KPOINTS for Monkhorst-Pack, MacDonald, Gamma, or explicit GENERAL k-points. If the SCF calculation uses K290 or SPGLIB symmetry reduction, the corresponding unreduced mesh is used for Wannier90 because Wannier90 requires a complete mesh. [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]

MP_GRID: integer[ ] = 10 10 10

Usage: MP_GRID 6 6 6

The dimensions of the Monkhorst-Pack k-point grid. [Edit on GitHub]

REUSE_SCF_MOS: logical = T

Usage: REUSE_SCF_MOS T

Try to reuse the SCF k-point MO coefficients when KPOINTS_SOURCE SCF is active. CP2K can directly reuse full SCF meshes, time-reversal partners, non-degenerate atom/AO symmetry images, and atom/AO symmetry images whose degenerate band subspaces are fully contained in the exported Wannier90 band window. If the Wannier90 band window cuts through a degenerate subspace, CP2K falls back to the historical full-mesh diagonalization. [Edit on GitHub]

SEED_NAME: string = wannier90

Usage: SEED_NAME filename

The seedname for the Wannier90 calculation (body of filenames). [Edit on GitHub]

USE_BLOCH_PHASES: logical = F

Usage: USE_BLOCH_PHASES T

Apply the CP2K Bloch-phase gauge to complete exported band subspaces and write an explicit identity .amn projection file for Wannier90. It is only valid when WANNIER_FUNCTIONS matches the number of exported bands; disentangled Wannier90 calculations still need explicit projections. [Edit on GitHub]

VALIDATE_REUSE_SCF_MOS: logical = F

Usage: VALIDATE_REUSE_SCF_MOS T

When KPOINTS_SOURCE SCF and REUSE_SCF_MOS are active, first build a full-mesh diagonalization reference and validate the reconstructed SCF MO subspaces against it before writing Wannier90 files. This diagnostic option is expensive and intended for development of symmetry-reconstructed Wannier90 exports. [Edit on GitHub]

WANNIER_FUNCTIONS: integer = 0

Keyword can be repeated.

Usage: WANNIER_FUNCTIONS 6

Number of Wannier functions to be calculated. [Edit on GitHub]

__CONTROL_VAL: integer = 8

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