WANNIER90

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:

NO Do not mark last iteration specifically
NUMERIC Mark last iteration with its iteration number
SYMBOLIC Mark last iteration with lowercase letter l

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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)

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EXCLUDE_BANDS

Type: integer[ ]
Repeatable: yes
Usage: EXCLUDE_BANDS b1 b2 …

Description: List of Bands excluded in the Wannier calculation.

Mentions: ⭐Wannier90 interface

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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.

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KPOINTS_SOURCE

Type: enum
Default: MP_GRID
Usage: KPOINTS_SOURCE MP_GRID

Description: 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.

Valid values:

MP_GRID Build the Wannier90 k-point mesh from WANNIER90%MP_GRID.
SCF Use the full k-point mesh from DFT%KPOINTS.

Mentions: ⭐Wannier90 interface

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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)

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MP_GRID

Type: integer[ ]
Default: 10 10 10
Usage: MP_GRID 6 6 6

Description: The dimensions of the Monkhorst-Pack k-point grid.

Mentions: ⭐Wannier90 interface

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REUSE_SCF_MOS

Type: logical
Default: T
Usage: REUSE_SCF_MOS T

Description: 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.

Mentions: ⭐Wannier90 interface

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SEED_NAME

Type: string
Default: wannier90
Usage: SEED_NAME filename

Description: The seedname for the Wannier90 calculation (body of filenames).

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USE_BLOCH_PHASES

Type: logical
Default: F
Usage: USE_BLOCH_PHASES T

Description: 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.

Mentions: ⭐Wannier90 interface

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VALIDATE_REUSE_SCF_MOS

Type: logical
Default: F
Usage: VALIDATE_REUSE_SCF_MOS T

Description: 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.

Mentions: ⭐Wannier90 interface

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WANNIER_FUNCTIONS

Type: integer
Default: 0
Repeatable: yes
Usage: WANNIER_FUNCTIONS 6

Description: Number of Wannier functions to be calculated.

Mentions: ⭐Wannier90 interface

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__CONTROL_VAL

Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key

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