wfn.h5 file format

Group: /mf_header

Content: Information from the WFN file.

Dataset: /mf_header/versionnumber

Type: integer

Rank: 0

Value: Version number of this particular file.

Dataset: /mf_header/flavor

Type: integer

Rank: 0

Value: 1 for Real, 2 for CPLX.

Group: /mf_header/kpoints

Content: Variables related to the k-point grid.

Dataset: /mf_header/kpoints/nspin

Type: integer

Rank: 0

Value: number of spins.

Dataset: /mf_header/kpoints/nspinor

Type: integer

Rank: 0

Value: number of spinors, 2 for fully relativistic calculations, 1 if not.

Dataset: /mf_header/kpoints/nrk

Type: integer

Rank: 0

Value: number of k-points in irreducible Brillouin zone (IBZ).

Dataset: /mf_header/kpoints/mnband

Type: integer

Rank: 0

Value: number of bands.

Dataset: /mf_header/kpoints/ngkmax

Type: integer

Rank: 0

Value: maximum number of G-vectors over all-kpoints.

Dataset: /mf_header/kpoints/ecutwfc

Type: double

Rank: 0

Value: wavefunction cutoff, in Ry.

Dataset: /mf_header/kpoints/kgrid

Type: integer

Rank: 1

Dims(1): 3

Value: k-grid used in mean-field calculation.

Dataset: /mf_header/kpoints/shift

Type: double

Rank: 1

Dims(1): 3

Value: k-grid shift used in mean-field calculation, in units of 1/kgrid. For instance, if the kgrid is (2,2,2) and kshift is (0.5,0.5,0.5), the kpoints should be (0.25, 0.25, 0.25), (0.75, 0.25, 0.25), etc.

Dataset: /mf_header/kpoints/ngk

Type: integer

Rank: 1

Dims(1): nrk

Value: number of G-vectors at each k-point.

Dataset: /mf_header/kpoints/ifmin

Type: integer

Rank: 2

Dims(1): nrk

Dims(2): nspin

Value: lowest occupied band at each k-point. Numbering starts with 1 (not 0).

Dataset: /mf_header/kpoints/ifmax

Type: integer

Rank: 2

Dims(1): nrk

Dims(2): nspin

Value: highest occupied band at each k-point. Numbering starts with 1 (not 0).

Dataset: /mf_header/kpoints/w

Type: double

Rank: 1

Dims(1): nrk

Value: weight of each k-point.

Dataset: /mf_header/kpoints/rk

Type: double

Rank: 2

Dims(1): 3

Dims(2): nrk

Value: k-points.

Dataset: /mf_header/kpoints/el

Type: double

Rank: 3

Dims(1): mnband

Dims(2): nrk

Dims(3): nspin

Value: mean-field energies. (In Ry)

Dataset: /mf_header/kpoints/occ

Type: double

Rank: 3

Dims(1): mnband

Dims(2): nrk

Dims(3): nspin

Value: occupations, between 0 and 1.

Group: /mf_header/gspace

Content: Variables related to the g-space.

Dataset: /mf_header/gspace/ng

Type: integer

Rank: 0

Value: number of G-vectors in the "full" G-space. Note that we typically use a much smaller number of G-vectors to represent the wave functions and even the charge density. Note that ng should be large enough to represent the charge density, i.e., ng >= product(FFTgrid).

Dataset: /mf_header/gspace/ecutrho

Type: double

Rank: 0

Value: charge density cutoff, in Ry.

Dataset: /mf_header/gspace/FFTgrid

Type: integer

Rank: 1

Dims(1): 3

Value: FFT grid.

Dataset: /mf_header/gspace/components

Type: integer

Rank: 2

Dims(1): 3

Dims(2): ng

Value: G-vectors in the "full" G-space. See comments on ng.

Group: /mf_header/symmetry

Content: Variables related to symmetry operations. We use spglib, so convention is rotate, then translate.

Dataset: /mf_header/symmetry/ntran

Type: integer

Rank: 0

Value: number of symmetries.

Dataset: /mf_header/symmetry/cell_symmetry

Type: integer

Rank: 0

Value: cell type (0 = cubic, 1 = hexagonal).

Dataset: /mf_header/symmetry/mtrx

Type: integer

Rank: 3

Dims(1): 3

Dims(2): 3

Dims(3): ntran

Value: symmetry matrices.

Dataset: /mf_header/symmetry/tnp

Type: integer

Rank: 2

Dims(1): 3

Dims(2): ntran

Value: fractional translations.

Group: /mf_header/crystal

Content: Variables related to crystal structure.

Dataset: /mf_header/crystal/celvol

Type: double

Rank: 0

Value: cell volume (a.u.).

Dataset: /mf_header/crystal/recvol

Type: double

Rank: 0

Value: reciprocal lattice volume (a.u.).

Dataset: /mf_header/crystal/alat

Type: double

Rank: 0

Value: lattice constant (a.u.).

Dataset: /mf_header/crystal/blat

Type: double

Rank: 0

Value: reciprocal lattice constant (a.u.).

Dataset: /mf_header/crystal/nat

Type: integer

Rank: 0

Value: number of atoms.

Dataset: /mf_header/crystal/avec

Type: double

Rank: 2

Dims(1): 3

Dims(2): 3

Value: lattice vectors (unit of alat). In FORTRAN index convention, a vector $[xr]$ in cartesian coordinates can be obtained from a vector $[xc]$ in crystal coordinates via $[xr] = alat [avec] [xc]$.

Dataset: /mf_header/crystal/bvec

Type: double

Rank: 2

Dims(1): 3

Dims(2): 3

Value: reciprocal lattice vectors (units of blat). In FORTRAN index convention, a k-point $[kr]$ in cartesian coordinates can be obtained from a k-point $[kc]$ in crystal coordinates via $[kr] = blat [bvec] [kc]$.

Dataset: /mf_header/crystal/adot

Type: double

Rank: 2

Dims(1): 3

Dims(2): 3

Value: metric tensor in real space (a.u.). In FORTRAN index convention, a the length $l$ of a vector $[xc]$ in crystal coordinates is given by $l = [xc]^T [adot] [xc]$.

Dataset: /mf_header/crystal/bdot

Type: double

Rank: 2

Dims(1): 3

Dims(2): 3

Value: metric tensor in reciprocal space (a.u.). In FORTRAN index convention, a the length $l$ of a k-point $[kc]$ in crystal coordinates is given by $l = [kc]^T [bdot] [kc]$.

Dataset: /mf_header/crystal/atyp

Type: integer

Rank: 1

Dims(1): nat

Value: atomic species (atomic number, e.g. for carbon, atyp=6).

Dataset: /mf_header/crystal/apos

Type: double

Rank: 2

Dims(1): 3

Dims(2): nat

Value: atomic positions (in cartesian coordinates, in units of alat).

Group: /wfns

Content: Wavefunction G-vectors and coefficients.

Dataset: /wfns/gvecs

Type: integer

Rank: 2

Dims(1): 3

Dims(2): ngktot (sum of ngk over all k-points)

Value: G-vectors for each k-point, listed consecutively, i.e. G-vectors for kpt 1, G-vectors for k-point 2, etc

Dataset: /wfns/coeffs

Type: double

Rank: 4

Dims(1): 1 for REAL, 2 for CPLX

Dims(2): ngktot

Dims(3): nspin*nspinor

Dims(4): mnband

Value: Wavefunction coefficients. We have all G-vector components for all k-points consecutively for a given spin and band, i.e. all G-vectors for k-point 1, all G-vectors for k-point 2, etc.