WANNIER90
Interface to Wannier90 code. (EXPERIMENTAL) [Edit on GitHub]
Mentions: ⭐Wannier90 interface
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:
ONOFFSILENTLOWMEDIUMHIGHDEBUG
ADDED_MOS
Type: integer
Default: 0
Aliases: ADDED_BANDS
Description: Number of MOs/Bands added to the Band Structure calculation. [Edit on GitHub]
Mentions: ⭐Wannier90 interface
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:
NODo not mark last iteration specificallyNUMERICMark last iteration with its iteration numberSYMBOLICMark last iteration with lowercase letter l
CHERN
Type: logical
Default: F
Description: Compute the native first Chern number from determinant Wilson winding. Requires KPOINTS_SOURCE WILSON and a closed full surface with integer transverse winding, e.g. WILSON_TRANSVERSE 0 1 0. Not compatible with Z2 half-surfaces. The selected bands must be isolated; SOC and time reversal are not required. [Edit on GitHub]
References: Gresch2017
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]
EXCLUDE_BANDS
Type: integer[ ]
Repeatable: yes
Usage: EXCLUDE_BANDS b1 b2 …
Description: List of Bands excluded in the Wannier calculation. [Edit on GitHub]
Mentions: ⭐Wannier90 interface
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]
INVERSION_TQC
Type: logical
Default: F
Description: Enable PARITY and classify the inversion-subgroup symmetry signature of the occupied spinor bands. Requires SOC and TIME_REVERSAL and all four/eight TRIM. Reports Fu-Kane indices, 3D Z4, and an exact signed/nonnegative atomic EBR-signature test. Not a full-space-group TQC classifier or a certificate of a bulk gap/trivial topology. [Edit on GitHub]
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. NNKP reads explicit k-points and directed overlap connections from NNKP_FILE, without a regular-mesh requirement. WILSON generates and refines a surface of closed loops at the SCF potential. TRIM generates four or eight time-reversal-invariant points for native parity analysis. [Edit on GitHub]
Valid values:
MP_GRIDBuild the Wannier90 k-point mesh from WANNIER90%MP_GRID.SCFUse the full k-point mesh from DFT%KPOINTS.NNKPRead explicit k-points and connections from NNKP_FILE.WILSONGenerate a family of closed Wilson loops.TRIMGenerate TRIM and enable native inversion-parity analysis.
Mentions: ⭐Wannier90 interface
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]
MP_GRID
Type: integer[ ]
Default: 10 10 10
Usage: MP_GRID 6 6 6
Description: The dimensions of the Monkhorst-Pack k-point grid. [Edit on GitHub]
Mentions: ⭐Wannier90 interface
NNKP_FILE
Type: string
Default: wannier90.nnkp
Usage: NNKP_FILE loop.nnkp
Description: Wannier90 nnkp file for KPOINTS_SOURCE NNKP. Required literal block names: real_lattice (Angstrom), recip_lattice (2*pi/Angstrom), kpoints (fractional), and nnkpts (nearest-neighbour point indices and reciprocal lattice shifts). Nonzero exclusions in the file are unsupported; use EXCLUDE_BANDS in CP2K instead. [Edit on GitHub]
PARITY
Type: logical
Default: F
Description: Compute native even/odd inversion irreps at explicit TRIM. Uses the Gaussian AO metric, orbital parities, atom permutations and Bloch lattice phases. Validates the selected representation and its energy commutator. No Z2Pack or Wannier fit is needed. [Edit on GitHub]
PARITY_ENERGY_TOL
Type: real
Default: 1.00000000E-006
Description: Maximum projected symmetry/eigenvalue commutator in Hartree. [Edit on GitHub]
PARITY_ORIGIN
Type: real[3]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000
Description: Inversion center in fractional direct-cell coordinates. The operation is r -> 2*center-r. Atomic kinds, basis and the selected Hamiltonian subspace must be invariant. [Edit on GitHub]
PARITY_TOLERANCE
Type: real
Default: 1.00000000E-006
Description: Tolerance for parity metric, subspace and character checks. Also used as the inversion geometry tolerance in Bohr. Tighten with numerical convergence. [Edit on GitHub]
REQUIRE_GLOBAL_GAP
Type: logical
Default: F
Description: Require a positive sampled indirect gap above the lowest selected bands. Unlike the direct subspace gap this tests a common energy interval over all sampled points. A finite sampling does not prove a bulk gap. No per-point Fermi shifts are applied. [Edit on GitHub]
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. [Edit on GitHub]
Mentions: ⭐Wannier90 interface
SEED_NAME
Type: string
Default: wannier90
Usage: SEED_NAME filename
Description: The seedname for the Wannier90 calculation (body of filenames). [Edit on GitHub]
SOC
Type: logical
Default: F
Description: Second-variational pseudopotential SOC for explicit-loop exports. Requires a restricted SCF and SOC-capable pseudopotentials. ADDED_MOS controls the scalar basis; EXCLUDE_BANDS then refers to spinor bands. Converge ADDED_MOS. [Edit on GitHub]
SPIN_CHANNEL
Type: integer
Default: 1
Usage: SPIN_CHANNEL 1
Description: Collinear spin channel exported to the Wannier90 files (1 or 2). Each scalar export contains one channel. With SOC, use the restricted channel 1. [Edit on GitHub]
STATE_EXPORT
Type: logical
Default: F
Description: Export selected complex AO states, all eigenvalues and full contracted Gaussian basis to SEED_NAME.topology for cross-geometry/phason overlaps. Requires NNKP, WILSON or TRIM, uses atomic units, and can generate large files. Spinor coefficients include second-variational SOC when enabled. No Wannier fit or Fermi-energy alignment is performed. [Edit on GitHub]
TIME_REVERSAL
Type: logical
Default: F
Description: User confirmation that the Hamiltonian is time-reversal invariant. Boundary Kramers degeneracy is additionally checked; it is not a proof of TR symmetry. [Edit on GitHub]
TQC_DIMENSION
Type: integer
Default: 3
Description: Dimension of the inversion analysis: 2 uses the four kz=0 TRIM; 3 uses all eight TRIM of the supplied reciprocal cell. All cell directions must be periodic. [Edit on GitHub]
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. [Edit on GitHub]
Mentions: ⭐Wannier90 interface
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. [Edit on GitHub]
Mentions: ⭐Wannier90 interface
WANNIER_FUNCTIONS
Type: integer
Default: 0
Repeatable: yes
Usage: WANNIER_FUNCTIONS 6
Description: Number of Wannier functions to be calculated. [Edit on GitHub]
Mentions: ⭐Wannier90 interface
WILSON_DIRECTION
Type: integer[3]
Default: 1 0 0
Description: Integer reciprocal vector along each closed Wilson loop. [Edit on GitHub]
WILSON_GAP_TOL
Type: real
Default: 1.00000000E-007
Description: Minimum sampled separation from excluded bands in Hartree. [Edit on GitHub]
WILSON_LOOP
Type: logical
Default: F
Description: Compute native SVD-unitarized Wilson loops for NNKP connections. Requires one directed neighbour per point and contiguous, closed loops. Automatically enabled by KPOINTS_SOURCE WILSON. [Edit on GitHub]
References: Gresch2017
WILSON_MAX_REFINEMENT
Type: integer
Default: 3
Description: Maximum joint doublings of loop and transverse resolution; at least one doubling is required for generated WILSON surfaces. [Edit on GitHub]
WILSON_MESH
Type: integer[2]
Default: 16 9
Description: Points per closed loop and number of transverse loops. Only for KPOINTS_SOURCE WILSON; loops include both transverse endpoints. [Edit on GitHub]
WILSON_ORIGIN
Type: real[3]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000
Description: Origin of Wilson surface in fractional reciprocal coordinates. [Edit on GitHub]
WILSON_TOL
Type: real
Default: 1.00000000E-003
Description: Tolerance of Wilson centres between successive meshes (reduced units). [Edit on GitHub]
WILSON_TRANSVERSE
Type: real[3]
Default: 0.00000000E+000 5.00000000E-001 0.00000000E+000
Description: Fractional reciprocal vector spanning the transverse surface. For Z2 choose a time-reversal half-plane, e.g. 0 0.5 0. [Edit on GitHub]
Z2
Type: logical
Default: F
Description: Compute native largest-gap crossing parity on a WILSON half-surface. Requires SOC, a nonmagnetic time-reversal-invariant Hamiltonian, an isolated occupied subspace, and converged Wilson spectra. TIME_REVERSAL must be set. [Edit on GitHub]
References: Soluyanov2011, Gresch2017
__CONTROL_VAL
Type: integer
Default: 8
Description: hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]