`wannier90` as a post-processing tool¶

This is a description of how to use wannier90 as a post-processing tool.

The code must be run twice. On the first pass either the logical keyword postproc_setup must be set to .true. in the input file seedname.win or the code must be run with the command line option -pp. Running the code then generates the file seedname.nnkp which provides the information required to construct the \(M_{mn}^{(\mathbf{k,b})}\) overlaps (Ref. ¹, Eq. (25)) and \(A_{mn}^{(\mathbf{k})}\) (Ref. ¹, Eq. (62); Ref. ², Eq. (22)).

Once the overlaps and projection have been computed and written to files seedname.mmn and seedname.amn, respectively, set postproc_setup to .false. and run the code. Output is written to the file seedname.wout.

`seedname.nnkp` file¶

OUTPUT, if postproc_setup = .true.

The file seedname.nnkp provides the information needed to determine the required overlap elements \(M_{mn}^{(\mathbf{k,b})}\) and projections \(A_{mn}^{(\mathbf{k})}\). It is written automatically when the code is invoked with the -pp command-line option (or when postproc_setup=.true. in seedname.win. There should be no need for the user to edit this file.

Much of the information in seedname.nnkp is arranged in blocks delimited by the strings begin block_name ... end block_name, as described below.

Keywords¶

The first line of the file is a user comment, e.g., the date and time:

File written on 12Feb2006 at 15:13:12

The only logical keyword is calc_only_A, eg,

calc_only_A : F

`Real_lattice` block¶

Input file

begin real_lattice
 2.250000   0.000000   0.000000
 0.000000   2.250000   0.000000
 0.000000   0.000000   2.250000
end real_lattice

The real lattice vectors in units of Angstrom.

`Recip_lattice` block¶

Input file

begin recip_lattice
 2.792527   0.000000   0.000000
 0.000000   2.792527   0.000000
 0.000000   0.000000   2.792527
end recip_lattice

The reciprocal lattice vectors in units of inverse Angstrom.

`Kpoints` block¶

Input file

begin kpoints
  8
  0.00000   0.00000   0.00000
  0.00000   0.50000   0.00000
  .
  .
  .
  0.50000   0.50000   0.50000
end kpoints

The first line in the block is the total number of k-points num_kpts. The subsequent num_kpts lines specify the k-points in crystallographic co-ordinates relative to the reciprocal lattice vectors.

`Projections` block¶

Input file

begin projections
   n_proj
   centre   l  mr  r
     z-axis   x-axis   zona
   centre   l  mr  r
     z-axis   x-axis   zona
   .
   .
end projections

Notes:

n_proj: integer; the number of projection centres, equal to the number of MLWF num_wann.

centre: three real numbers; projection function centre in crystallographic co-ordinates relative to the direct lattice vectors.

l mr r: three integers; \(l\) and \(m_\mathrm{r}\) specify the angular part \(\Theta_{lm_{\mathrm{r}}}(\theta,\varphi)\), and \(\mathrm{r}\) specifies the radial part \(R_{\mathrm{r}}(r)\) of the projection function (see Tables Angular functions, Hybrids and Radial functions).

z-axis: three real numbers; default is 0.0 0.0 1.0; defines the axis from which the polar angle \(\theta\) in spherical polar coordinates is measured.

x-axis: three real numbers; must be orthogonal to z-axis; default is 1.0 0.0 0.0 or a vector perpendicular to z-axis if z-axis is given; defines the axis from with the azimuthal angle \(\varphi\) in spherical polar coordinates is measured.

zona: real number; the value of \(\frac{Z}{a}\) associated with the radial part of the atomic orbital. Units are in reciprocal Angstrom.

`spinor_projections` block¶

Input file

begin spinor_projections
   n_proj
   centre   l  mr  r
    z-axis   x-axis   zona
     spin spn_quant
   centre   l  mr  r
    z-axis   x-axis   zona
     spin spn_quant
   .
   .
end spinor_projections

Notes: Only one of projections and spinor_projections should be defined. Variables are the same as the projections block with the addition of spin and spn_quant.

spin: integer. '1' or '-1' to denote projection onto up or down states.

spn_quant: three real numbers. Defines the spin quantisation axis in Cartesian coordinates.

`nnkpts` block¶

Input file

begin nnkpts
  10
  1   2   0  0  0
  .
  .
end nnkpts

First line: nntot, the number of nearest neighbours belonging to each k-point of the Monkhorst-Pack mesh

Subsequent lines: nntot\(\times\)num_kpts lines, ie, nntot lines of data for each k-point of the mesh.

Each line of consists of 5 integers. The first is the k-point number nkp. The second to the fifth specify it's nearest neighbours \(\mathbf{k+b}\): the second integer points to the k-point that is the periodic image of the \(\mathbf{k+b}\) that we want; the last three integers give the G-vector, in reciprocal lattice units, that brings the k-point specified by the second integer (which is in the first BZ) to the actual \(\mathbf{k+b}\) that we need.

`exclude_bands` block¶

Input file

begin exclude_bands 
  8 
  1 
  2 
  .
  .
end exclude_bands

To exclude bands (independent of k-point) from the calculation of the overlap and projection matrices, for example to ignore shallow-core states. The first line is the number of states to exclude, the following lines give the states for be excluded.

`auto_projections` block¶

Input file

begin auto_projections
   8
   0
end auto_projections

This block is only printed if auto_projections=true in the input. The choice of an additional block has been made in order to maintain back-compatibility with codes that interface with wannier90, e.g. pw2wannier90. The first entry in the block (in the example above, 8) is the total number of target projections and it is equal to the number of sought Wannier functions.

The second entry is a reserved flag with the value of zero. The implementations of the interface codes MUST check for this value to be zero and stop otherwise. In the future, one possible extension that we plan is to combine the automatic generation of initial projections with the selection of projections via a projections block. This will allow the user to specify only a subset of initial projections in the projections block and leave the interface code to automatically generate the remaining ones. In that case the constraint on the second entry will be lifted, so that it can take on the meaning of the number of projections that need to be generated automatically.

The selected columns of the density matrix (SCDM) method ³ is one way of generating the initial \(A_{mn}^{(\mathbf{k})}\) in an automatic way. This has been implemented in the pw2wannier90 interface code (you need v6.3 with the files provided in the pwscf folder of Wannier90, or v6.4), see for instance Tutorial 27 in the wannier90 tutorial that shows how to use it.

Moreover, also the automatic generation of initial projections with spinor WFs is implemented in the pw2wannier90 interface. See Tutorial 31 in the wannier90 tutorial that shows how to use it.

Another automatic projection method is projectability-disentangled Wannier function (PDWF) ⁴, which uses pseudo-atomic orbitals inside pseudopotentials as initial guesses.

An example of projections¶

As a concrete example: one wishes to have a set of four sp\(^3\) projection orbitals on, say, a carbon atom at (0.5,0.5,0.5) in fractional co-ordinates relative to the direct lattice vectors. In this case seedname.win will contain the following lines:

Input file

begin projections
 C:l=-1
end projections

and seedname.nnkp, generated on the first pass of wannier90 (with postproc_setup=T), will contain:

Input file

begin projections
   4
   0.50000    0.50000    0.50000    -1  1  1
     0.000  0.000  1.000   1.000  0.000  0.000   2.00
   0.50000    0.50000    0.50000    -1  2  1
     0.000  0.000  1.000   1.000  0.000  0.000   2.00
   0.50000    0.50000    0.50000    -1  3  1
     0.000  0.000  1.000   1.000  0.000  0.000   2.00
   0.50000    0.50000    0.50000    -1  4  1
     0.000  0.000  1.000   1.000  0.000  0.000   2.00
end projections

where the first line tells us that in total four projections are specified, and the subsequent lines provide the projection centre, the angular and radial parts of the orbital (see Section Orbital Definitions for definitions), the \(z\) and \(x\) axes, and the diffusivity and cut-off radius for the projection orbital.

pwscf, or any other ab initio electronic structure code, then reads seedname.nnkp file, calculates the projections and writes them to seedname.amn.

`seedname.mmn` file¶

INPUT.

The file seedname.mmn contains the overlaps \(M_{mn}^{(\mathbf{k,b})}\).

First line: a user comment, e.g., the date and time

Second line: 3 integers: num_bands, num_kpts, nntot

Then: num_kpts * nntot blocks of data:

First line of each block: 5 integers. The first specifies the \(\mathbf{k}\) (i.e., gives the ordinal corresponding to its position in the list of k-points in seedname.win). The 2^nd to 5^th integers specify \(\mathbf{k+b}\). The 2^nd integer, in particular, points to the k-point on the list that is a periodic image of \(\mathbf{k+b}\), and in particular is the image that is actually mentioned in the list. The last three integers specify the \(\mathbf{G}\) vector, in reciprocal lattice units, that brings the k-point specified by the second integer, and that thus lives inside the first BZ zone, to the actual \(\mathbf{k+b}\) that we need.

Subsequent num_bands * num_bands lines of each block: two real numbers per line. These are the real and imaginary parts, respectively, of the actual scalar product \(M_{mn}^{(\mathbf{k,b})}\) for \(m,n \in [1,\texttt{num_bands}]\). The order of these elements is such that the first index \(m\) is fastest.

`seedname.amn` file¶

INPUT.

The file seedname.amn contains the projection \(A_{mn}^{(\mathbf{k})}\).

First line: a user comment, e.g., the date and time

Second line: 3 integers: num_bands, num_kpts, num_wann

Subsequently \(\texttt{num_bands} \times \texttt{num_wann} \times \texttt{num_kpts}\) lines: 3 integers and 2 real numbers on each line. The first two integers are the band index \(m\) and the projection index \(n\), respectively. The third integer specifies the \(\mathbf{k}\) by giving the ordinal corresponding to its position in the list of \(k\)-points in seedname.win. The real numbers are the real and imaginary parts, respectively, of the actual \(A_{mn}^{(\mathbf{k})}\).

`seedname.dmn` file¶

INPUT.

The file seedname.dmn contains the data needed to construct symmetry-adapted Wannier functions ⁵. Required if site_symmetry = .true.

First line: a user comment, e.g., the date and time

Second line: 4 integers: num_bands, nsymmetry, nkptirr, num_kpts.

nsymmetry: the number of symmetry operations
nkptirr: the number of irreducible k-points

Blank line

num_kpts integers: Mapping between full k- and irreducible k-points. Each k-point is related to some k-point in the irreducible BZ. The information of this mapping is written. Each entry corresponds to a k-point in the full BZ, in the order in which they appear in the k-point list in seedname.win file. The (integer) value of each entry is the k-point index in the IBZ to which the k-point maps. The number of unique values is equal to the number of k-points in the IBZ. The data is written 10 values per line.

Blank line

nkptirr integers: List of irreducible k-points. Each entry corresponds to a k-point of the IBZ. The (integer) value of each entry is the k-point index corresponding to the k-point list in seedname.win file. The values should be between 1 and num_kpts. The data is written 10 values per line.

Blank line

nkptirr blocks of nsymmetry integer data (each block separated by a blank line): List of k-points obtained by acting the symmetry operations on the irreducible k-points. The data is written 10 values per line.

Blank line

\(\texttt{nsymmetry} \times \texttt{nkptirr}\) blocks of data: The information of \(D\) matrix in Eq. (15) of Ref. ⁵. Each block contains \(\texttt{num_wann} \times \texttt{num_wann}\) lines and is separated by a blank line. The data are stored in d_matrix_wann(m,n,isym,ikirr) with \(\texttt{m}, \texttt{n} \in [1,\texttt{num_wann}]\), \(\texttt{isym} \in [1,\texttt{nsymmetry}]\), and \(\texttt{ikirr} \in [1,\texttt{nkptirr}]\). The order of the elements is such that left indices run faster than right indices (m: fastest, ikirr: slowest).

Blank line

\(\texttt{nsymmetry} \times \texttt{nkptirr}\) blocks of data:\ The information of \(\tilde d\) matrix in Eq. (17) of Ref. ⁵. Each block contains \(\texttt{num_bands} \times \texttt{num_bands}\) lines and is separated by a blank line. The data are stored in d_matrix_band(m,n,isym,ikirr) with \(\texttt{m}, \texttt{n} \in [1,\texttt{num_bands}]\), \(\texttt{isym} \in [1,\texttt{nsymmetry}]\), and \(\texttt{ikirr} \in [1,\texttt{nkptirr}]\). The order of the elements is such that left indices run faster than right indices (m: fastest, ikirr: slowest).

`seedname.eig` file¶

INPUT.

Required if any of disentanglement, plot_bands, plot_fermi_surface or write_hr are .true.

The file seedname.eig contains the Kohn-Sham eigenvalues \(\varepsilon_{n\mathbf{k}}\) (in eV) at each point in the Monkhorst-Pack mesh.

Each line consist of two integers and a real number. The first integer is the band index, the second integer gives the ordinal corresponding to the \(k\)-point in the list of \(k\)-points in seedname.win, and the real number is the eigenvalue.

E.g.,

Input file

            1           1  -6.43858831271328
            2           1   19.3977795287297
            3           1   19.3977795287297
            4           1   19.3977795287298

Interface with pwscf¶

Interfaces between wannier90 and many ab-initio codes such as pwscf, abinit (http://www.abinit.org), siesta (http://www.icmab.es/siesta/), fleur, VASP and Wien2k (http://www.wien2k.at) are available. Here we describe the seamless interface between wannier90 and pwscf, a plane-wave DFT code that comes as part of the Quantum ESPRESSO package (see http://www.quantum-espresso.org). You will need to download and compile pwscf (i.e., the pw.x code) and the post-processing interface pw2wannier90.x. Please refer to the documentation that comes with the Quantum ESPRESSO distribution for instructions.

Run 'scf'/'nscf' calculation(s) with pw
Run wannier90 with postproc_setup = .true. to generate seedname.nnkp
Run pw2wannier90. First it reads an input file, e.g., seedname.pw2wan, which defines prefix and outdir for the underlying 'scf' calculation, as well as the name of the file seedname.nnkp, and does a consistency check between the direct and reciprocal lattice vectors read from seedname.nnkp and those defined in the files specified by prefix. pw2wannier90 generates seedname.mmn, seedname.amn and seedname.eig. seedname.dmn and seedname.sym files are additionally created when write_dmn = .true. (see below).
Run wannier90 with postproc_setup = .false. to disentangle bands (if required), localise MLWF, and use MLWF for plotting, bandstructures, Fermi surfaces etc.

Examples of how the interface with pwscf works are given in the wannier90 Tutorial.

`seedname.pw2wan`¶

A number of keywords may be specified in the pw2wannier90 input file:

outdir -- Location to write output files. Default is `./'
prefix -- Prefix for the pwscf calculation. Default is ` '
seedname -- Seedname for the wannier90 calculation. Default is `wannier'
spin_component -- Spin component. Takes values `up', `down' or `none' (default).
wan_mode -- Either `standalone' (default) or `library'
write_unk -- Set to .true. to write the periodic part of the Bloch functions for plotting in wannier90. Default is .false.
reduce_unk -- Set to .true. to reduce file-size (and resolution) of Bloch functions by a factor of 8. Default is .false. (only relevant if write_unk=.true.)

Note

Note that there is a small bug with this feature in v3.2 (and subsequent patches) of quantum-espresso. Please use a later version (if available) or the CVS version of pw2wannier90.f90, which has been fixed.
wvfn_formatted -- Set to .true. to write formatted wavefunctions. Default is .false. (only relevant if write_unk=.true.)
write_amn -- Set to .false. if \(A_{mn}^{(\mathbf{k})}\) not required. Default is .true.
write_mmn -- Set to .false. if \(M_{mn}^{(\mathbf{k,b})}\) not required. Default is .true.
write_spn -- Set to .true. to write out the matrix elements of \(S\) between Bloch states (non-collinear spin calculation only). Default is .false.
spn_formatted -- Set to .true. to write spn data as a formatted file. Default is .false. (only relevant if write_spn=.true.)
write_uHu -- Set to .true. to write out the matrix elements

\[ \langle u_{n{\bf k}+{\bf b}_1}\vert H_{\bf k}\vert u_{m{\bf k}+{\bf b}_2}\rangle. \]

Default is .false.
uHu_formatted -- Set to .true. to write uHu data as a formatted file. Default is .false. (only relevant if write_uHu=.true.)
write_uIu -- Set to .true. to write out the matrix elements of

\[ \langle u_{n{\bf k}+{\bf b}_1}\vert u_{m{\bf k}+{\bf b}_2}\rangle. \]

Default is .false.
uIu_formatted -- Set to .true. to write uIu data as a formatted file. Default is .false. (only relevant if write_uIu=.true.)
write_unkg -- Set to .true. to write the first few Fourier components of the periodic parts of the Bloch functions.
write_dmn -- Set to .true. to construct symmetry-adapted Wannier functions. Default is .false.
read_sym -- Set to .true. to customize symmetry operations to be used in symmetry-adapted mode. When read_sym = .true., an additional input seedname.sym is required. Default is .false. (only relevant if write_dmn=.true.).
irr_bz -- Set to .true. to use the irreducible BZ calculation (see Section "Irreducible BZ calculation").
atom_proj -- Set to .true. to use pseudo-atomic orbitals for computing amn. Default is .false..
atom_proj_exclude -- A list of integers specifying the indices of pseudo-atomic projectors to be excluded from computing amn. Used only when atom_proj = .true.. No default.
atom_proj_ext -- Set to .true. to use external pseudo-atomic orbitals for computing amn, will read data files from directory atom_proj_dir. Used only when atom_proj = .true.. Default is .false..
atom_proj_dir -- A string specifying the directory for external pseudo-atomic projectors. Used only when atom_proj = .true. and atom_proj_ext = .true.. No default.

For examples of use, refer to the wannier90 Tutorial.

`seedname.sym`¶

If read_sym = .true., then this additional input file is required for pw2wannier90.x if read_sym = .false., then this file is written by pw2wannier90.x (only for reference -- it is not used in subsequent calculations)

The file seedname.sym contains the information of symmetry operations used to create symmetry-adapted Wannier functions. If read_sym = .false. (default), pw2wannier90.x uses the full symmetry recognized by pw.x. If read_sym = .true., you can specify symmetry operations to be used in symmetry-adapted mode.

First line: an integer: nsymmetry (number of symmetry operations)

Second line: blank

Then: nsymmetry blocks of data. Each block (separated by a blank line) consists of four lines. The order of the data in each block is as follows:

Input file

      R(1,1)   R(2,1)   R(3,1)
      R(1,2)   R(2,2)   R(3,2)
      R(1,3)   R(2,3)   R(3,3)
       t(1)     t(2)     t(3)

Here, \(R\) is the rotational part of symmetry operations (\(3\times3\) matrix), and \(\bf t\) is the fractional translation in the unit of "alat" (refer the definition of "alat" to the manual of pwscf). Both data are given in Cartesian coordinates. The symmetry operations act on a point \(\bf r\) as \({\bf r} R - {\bf t}\).

Irreducible BZ calculation¶

This section explains how to construct Wannier functions using wavefunctions calculated only in the irreducible BZ (IBZ). Using this option, users only have to calculate wavefunctions, overlap matrices (\(M_{mn}\)) and projection matrices (\(A_{mn}\)) in the IBZ, which will reduce the computational cost. Currently, this feature is implemented only in the interface code with Quantum ESPRESSO and requires an additional python package, symWannier. See also the website of symWannier and Ref. ⁶.

Note

The symWannier package also has the ability to construct symmetry-adapted Wannier functions only from the .mmn,.amnand.eig` files in the IBZ and some symmetry information.

The procedure is as follows.

Run scf/nscf calculation(s) with Quantum ESPRESSO pw.x. In the nscf calculation, users only have to calculate k-points in the IBZ.

E.g.:
Input file
```
K_POINTS {automatic}
4 4 4 0 0 0
```
Users also have the option to skip the nscf calculation, if the grid of the scf step is already sufficient.
Run Wannier90 with postproc_setup = .true. (or equivalently with the -pp command line flag) to generate the file seedname.nnkp.
Run pw2wannier90 with irr_bz = .true. in the input file. pw2wannier90 then generates the files seedname.immn, seedname.iamn, seedname.ieig and seedname.isym.
Run the python code write_full_data.py, part of the symWannier package. You can first install the package from GitHub and then run the script as
Terminal
```
python write_full_data.py <seedname>
```
(replace <seedname> with the seedname of your calculation).

This python script generates the \(M_{mn}\) and \(A_{mn}\) matrices, and Kohn-Sham eigenvalues in the full BZ (seedname.mmn, seedname.amn, and seedname.eig) from those in the IBZ (seedname.immn, seedname.iamn, and seedname.ieig) by using the symmetry information (seedname.isym). The relations between these quantites in the IBZ and full BZ are explained in Ref. ⁶.
Run wannier90 (with postproc_setup = .false. or, equivalently, without the -pp command line option).

`seedname.immn` file¶

INPUT

The format is the same as seedname.mmn, except that the number of kpoints is the number of k-points in the IBZ. See also the section on the seedname.mmn file.

`seedname.iamn` file¶

INPUT

The format is the same as seedname.amn, except that the number of kpoints is the number of k-points in the IBZ. See also See also the section on the seedname.amn file.

`seedname.ieig` file¶

INPUT

The format is the same as seedname.eig, except that the number of kpoints is the number of k-points in the IBZ. See also See also the section on the seedname.eig file.

`seedname.isym` file¶

INPUT

The file seedname.isym contains the data needed to construct Wannier functions from imformation computed only in the IBZ.

First line: a user comment, e.g., the date and time

Second line: 2 integers: nsymmetry, spinors, where:

nsymmetry: the number of symmetry operations
spinors: 1 for spinor case or 0 for non-spinor case

Then: nsymmetry blocks of data. Each block describes a symmetry operation, \(\hat{g}\), and consists of 7 lines (11 lines for the spinor case). The order of the data in each block is as follows:

Non-spinor case:

Input file

a comment
R(1,1)   R(2,1)   R(3,1)
R(1,2)   R(2,2)   R(3,2)
R(1,3)   R(2,3)   R(3,3)
 t(1)     t(2)     t(3)
 T
 invs

Spinor case:

Input file

a comment
R(1,1)   R(2,1)   R(3,1)
R(1,2)   R(2,2)   R(3,2)
R(1,3)   R(2,3)   R(3,3)
 t(1)     t(2)     t(3)
 T
u(1,1).real  u(1,1).imag
u(2,1).real  u(2,1).imag
u(1,2).real  u(1,2).imag
u(2,2).real  u(2,2).imag
 invs

Here, \(R\) is the rotational part of symmetry operations, (\(3 \times 3\) integer matrix), and \(\bf t\) is the fractional translation in crystal coordinates. The symmetry operations act on a point \(\bf r\) in crystal coordinates as \(\hat{g} {\bf r} = {\bf r} R - {\bf t}\). \(T=1\) (\(T=0\)) indicates that this symmetry operation includes (does not include) time-reversal operation, respectively. \(u\) is the SU(2) rotation matrix for the spinor part. invs represents the symmetry operation corresponding to \(\hat{g}^{-1}\).

2 blank lines

Then: An integer: nk_ibz, the number of k-points in the IBZ.

Then: nk_ibz lines, with 3 real numbers on each line corresponding to a list of k-points in the IBZ in crystal coordinates.

2 blank lines

Then: 2 integers: num_bands, nblocks

Then: nblocks blocks of data for \(h_{mn}({\bf k})\). nblocks is a number of symmetry operations, \(\hat{h}({\bf k})\), where \(\hat{h} \bf k = \bf k\) and \(\bf k \in\) IBZ.

First line of each block: 3 integers. These specify the k-point in the IBZ (a number from 1 to nk_ibz), the symmetry operation, \(\hat{h}({\bf k})\), (a number from 1 to nsymmetry) and a number of non-zero elements of \(\hat{h}({\bf k})\).

Subsequent lines of each block: 2 integers and 2 real numbers per line. These specify band indeces, \(m\) and \(n\), and real and imaginary parts of \(h_{mn}({\bf k})\). Only non-zero components of \(h_{mn}({\bf k})\) are written.

2 blank lines

Then: An integer: num_wann: The number of Wannier functions.

Then: nsymmetry blocks of data.

First line of each block: 2 integers. These specify the symmetry operation, \(\hat{g}\), and a number of non-zero elements of the rotation matrix, \(D_{mn}(\hat{g})\).

Subsequent lines of each block: 2 integers and 2 real numbers per line. These specify indeces of Wannier functions, \(m\) and \(n\), and real and imaginary parts of \(D_{mn}(\hat{g})\).

N. Marzari and D. Vanderbilt. Maximally localized generalized wannier functions for composite energy bands. Phys. Rev. B, 56:12847, 1997. ↩↩
I. Souza, N. Marzari, and D. Vanderbilt. Maximally localized wannier functions for entangled energy bands. Phys. Rev. B, 65:035109, 2001. ↩
A. Damle and L. Lin. Disentanglement via entanglement: A unified method for Wannier localization. ArXiv e-prints, March 2017. URL: http://adsabs.harvard.edu/abs/2017arXiv170306958D, arXiv:1703.06958. ↩
Junfeng Qiao, Giovanni Pizzi, and Nicola Marzari. Projectability disentanglement for accurate and automated electronic-structure Hamiltonians. npj Comput. Mater., 9(1):208, Nov 2023. doi:10.1038/s41524-023-01146-w. ↩
R. Sakuma. Symmetry-adapted wannier functions in the maximal localization procedure. Phys. Rev. B, 87:235109, 2013. ↩↩↩
Takashi Koretsune. Construction of maximally-localized wannier functions using crystal symmetry. Comp. Phys. Comm., 285:108645, 2023. doi:10.1016/j.cpc.2022.108645. ↩↩

wannier90 as a post-processing tool¶

seedname.nnkp file¶

Keywords¶

Real_lattice block¶

Recip_lattice block¶

Kpoints block¶

Projections block¶

spinor_projections block¶

nnkpts block¶

exclude_bands block¶

auto_projections block¶

An example of projections¶

seedname.mmn file¶

seedname.amn file¶

seedname.dmn file¶

seedname.eig file¶

Interface with pwscf¶

seedname.pw2wan¶

seedname.sym¶

Irreducible BZ calculation¶

seedname.immn file¶

seedname.iamn file¶

seedname.ieig file¶

seedname.isym file¶

`wannier90` as a post-processing tool¶

`seedname.nnkp` file¶

`Real_lattice` block¶

`Recip_lattice` block¶

`Kpoints` block¶

`Projections` block¶

`spinor_projections` block¶

`nnkpts` block¶

`exclude_bands` block¶

`auto_projections` block¶

`seedname.mmn` file¶

`seedname.amn` file¶

`seedname.dmn` file¶

`seedname.eig` file¶

`seedname.pw2wan`¶

`seedname.sym`¶

`seedname.immn` file¶

`seedname.iamn` file¶

`seedname.ieig` file¶

`seedname.isym` file¶