Files¶
seedname.win¶
INPUT. The master input file; contains the specification of the system
and any parameters for the run. For a description of input parameters,
see Chapter Parameters; for examples, see
Section seedname.win and
the wannier90 Tutorial.
Units¶
The following are the dimensional quantities that are specified in the master input file:
-
Direct lattice vectors
-
Positions (of atomic or projection) centres in real space
-
Energy windows
-
Positions of k-points in reciprocal space
-
Convergence thresholds for the minimisation of \(\Omega\)
-
zona(see Section Projections) -
wannier_plot_cube: cut-off radius for plotting WF in Gaussian cube format
Notes:
-
The units (either
ang(default) orbohr) in which the lattice vectors, atomic positions or projection centres are given can be set in the first line of the blocksunit_cell_cart,atoms_cartandprojections, respectively, inseedname.win. -
Energy is always in eV.
-
Convergence thresholds are always in Å\(^{2}\)
-
Positions of k-points are always in crystallographic coordinates relative to the reciprocal lattice vectors.
-
zonais always in reciprocal Angstrom (Å\(^{-1}\)) -
The keyword
length_unitmay be set toang(default) orbohr, in order to set the units in which the quantities in the output fileseedname.woutare written. -
wannier_plot_radiusis in Angstrom
The reciprocal lattice vectors \(\{\mathbf{B}_{1},\mathbf{B}_{2},\mathbf{B}_{3}\}\) are defined in terms of the direct lattice vectors \(\{\mathbf{A}_{1},\mathbf{A}_{2},\mathbf{A}_{3}\}\) by the equation
where the cell volume is \(V=\mathbf{A}_{1}\cdot(\mathbf{A}_{2}\times\mathbf{A}_{3})\).
seedname.mmn¶
INPUT. Written by the underlying electronic structure code. See Chapter Post-processing for details.
seedname.amn¶
INPUT. Written by the underlying electronic structure code. See Chapter Post-processing for details.
seedname.dmn¶
INPUT. Read if site_symmetry = .true. (symmetry-adapted mode). Written
by the underlying electronic structure code. See
Chapter Post-processing
for details.
seedname.eig¶
INPUT. Written by the underlying electronic structure code. See Chapter Post-processing for details.
seedname.nnkp¶
OUTPUT. Written by wannier90 when postproc_setup=.TRUE. (or,
alternatively, when wannier90 is run with the -pp command-line
option). See Chapter Post-processing for details.
seedname.wout¶
OUTPUT. The master output file. Here we give a description of the main
features of the output. The verbosity of the output is controlled by the
input parameter iprint. The higher the value, the more detail is given
in the output file. The default value is 1, which prints minimal
information.
Header¶
The header provides some basic information about wannier90, the
authors, the code version and release, and the execution time of the
current run. The header looks like the following different (the string
might slightly change across different versions):
+---------------------------------------------------+
| |
| WANNIER90 |
| |
+---------------------------------------------------+
| |
| Welcome to the Maximally-Localized |
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| Wannier90 Developer Group: |
| Giovanni Pizzi (Paul Scherrer Institute) |
| Valerio Vitale (Cambridge) |
| David Vanderbilt (Rutgers University) |
| Nicola Marzari (EPFL) |
| Ivo Souza (Universidad del Pais Vasco) |
| Arash A. Mostofi (Imperial College London) |
| Jonathan R. Yates (University of Oxford) |
| |
| For the full list of Wannier90 3.x authors, |
| please check the code documentation and the |
| README on the GitHub page of the code |
| |
| |
| Please cite |
.
.
| |
+---------------------------------------------------+
| Execution started on 18Dec2018 at 18:39:42 |
+---------------------------------------------------+
System information¶
This part of the output file presents information that wannier90 has
read or inferred from the master input file seedname.win. This
includes real and reciprocal lattice vectors, atomic positions,
k-points, parameters for job control, disentanglement, localisation and
plotting.
------
SYSTEM
------
Lattice Vectors (Ang)
a_1 3.938486 0.000000 0.000000
a_2 0.000000 3.938486 0.000000
a_3 0.000000 0.000000 3.938486
Unit Cell Volume: 61.09251 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
b_1 1.595330 0.000000 0.000000
b_2 0.000000 1.595330 0.000000
b_3 0.000000 0.000000 1.595330
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| Ba 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
| Ti 1 0.50000 0.50000 0.50000 | 1.96924 1.96924 1.96924 |
.
.
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
Grid size = 4 x 4 x 4 Total points = 64
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 9 |
| Number of input Bloch states : 9 |
| Output verbosity (1=low, 5=high) : 1 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : F |
.
.
*----------------------------------------------------------------------------*
Nearest-neighbour k-points¶
This part of the output files provides information on the \(\mathrm{b}\)-vectors and weights chosen to satisfy the condition of Eq. B1.
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
| Distance to Nearest-Neighbour Shells |
| ------------------------------------ |
| Shell Distance (Ang^-1) Multiplicity |
| ----- ----------------- ------------ |
| 1 0.398833 6 |
| 2 0.564034 12 |
.
.
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| The following shells are used: 1 |
+----------------------------------------------------------------------------+
| Shell # Nearest-Neighbours |
| ----- -------------------- |
| 1 6 |
+----------------------------------------------------------------------------+
| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
+----------------------------------------------------------------------------+
Disentanglement¶
Then (if required) comes the part where \(\Omega_{\mathrm{I}}\) is minimised to disentangle the optimally-connected subspace of states for the localisation procedure in the next step.
First, a summary of the energy windows that are being used is given:
*------------------------------- DISENTANGLE --------------------------------*
+----------------------------------------------------------------------------+
| Energy Windows |
| --------------- |
| Outer: 2.81739 to 38.00000 (eV) |
| Inner: 2.81739 to 13.00000 (eV) |
+----------------------------------------------------------------------------+
Then, each step of the iterative minimisation of \(\Omega_{\mathrm{I}}\) is reported.
Extraction of optimally-connected subspace
------------------------------------------
+---------------------------------------------------------------------+<-- DIS
| Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS
+---------------------------------------------------------------------+<-- DIS
1 3.82493590 3.66268867 4.430E-02 0.36 <-- DIS
2 3.66268867 3.66268867 6.911E-15 0.37 <-- DIS
.
.
<<< Delta < 1.000E-10 over 3 iterations >>>
<<< Disentanglement convergence criteria satisfied >>>
Final Omega_I 3.66268867 (Ang^2)
+----------------------------------------------------------------------------+
The first column gives the iteration number. For a description of the
minimisation procedure and expressions for \(\Omega_{\mathrm{I}}^{(i)}\),
see the original paper 1. The procedure is considered to be
converged when the fractional difference between
\(\Omega_{\mathrm{I}}^{(i)}\) and \(\Omega_{\mathrm{I}}^{(i-1)}\) is less
than dis_conv_tol over dis_conv_window iterations. The final column
gives a running account of the wall time (in seconds) so far. Note that
at the end of each line of output, there are the characters "<– DIS".
This enables fast searching of the output using, for example, the Unix
command grep:
Wannierisation¶
The next part of the output file provides information on the minimisation of \(\widetilde{\Omega}\). At each iteration, the centre and spread of each WF is reported.
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 0.000000, 1.969243, 1.969243 ) 1.52435832
WF centre and spread 2 ( 0.000000, 1.969243, 1.969243 ) 1.16120620
.
.
0 0.126E+02 0.0000000000 12.6297685260 0.29 <-- CONV
O_D= 0.0000000 O_OD= 0.1491718 O_TOT= 12.6297685 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 0.000000, 1.969243, 1.969243 ) 1.52414024
WF centre and spread 2 ( 0.000000, 1.969243, 1.969243 ) 1.16059775
.
.
Sum of centres and spreads ( 11.815458, 11.815458, 11.815458 ) 12.62663472
1 -0.313E-02 0.0697660962 12.6266347170 0.34 <-- CONV
O_D= 0.0000000 O_OD= 0.1460380 O_TOT= 12.6266347 <-- SPRD
Delta: O_D= -0.4530841E-18 O_OD= -0.3133809E-02 O_TOT= -0.3133809E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 2
WF centre and spread 1 ( 0.000000, 1.969243, 1.969243 ) 1.52414866
WF centre and spread 2 ( 0.000000, 1.969243, 1.969243 ) 1.16052405
.
.
Sum of centres and spreads ( 11.815458, 11.815458, 11.815458 ) 12.62646411
2 -0.171E-03 0.0188848262 12.6264641055 0.38 <-- CONV
O_D= 0.0000000 O_OD= 0.1458674 O_TOT= 12.6264641 <-- SPRD
Delta: O_D= -0.2847260E-18 O_OD= -0.1706115E-03 O_TOT= -0.1706115E-03 <-- DLTA
------------------------------------------------------------------------------
.
.
------------------------------------------------------------------------------
Final State
WF centre and spread 1 ( 0.000000, 1.969243, 1.969243 ) 1.52416618
WF centre and spread 2 ( 0.000000, 1.969243, 1.969243 ) 1.16048545
.
.
Sum of centres and spreads ( 11.815458, 11.815458, 11.815458 ) 12.62645344
Spreads (Ang^2) Omega I = 12.480596753
================ Omega D = 0.000000000
Omega OD = 0.145856689
Final Spread (Ang^2) Omega Total = 12.626453441
------------------------------------------------------------------------------
It looks quite complicated, but things look more simple if one uses grep:
gives
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
0 0.126E+02 0.0000000000 12.6297685260 0.29 <-- CONV
1 -0.313E-02 0.0697660962 12.6266347170 0.34 <-- CONV
.
.
50 0.000E+00 0.0000000694 12.6264534413 2.14 <-- CONV
The first column is the iteration number, the second is the change in
\(\Omega\) from the previous iteration, the third is the root-mean-squared
gradient of \(\Omega\) with respect to variations in the unitary matrices
\(\mathbf{U}^{(\mathbf{k})}\), and the last is the time taken (in
seconds). Depending on the input parameters used, the procedure either
runs for num_iter iterations, or a convergence criterion is applied on
\(\Omega\). See Section
Wannierise Parameters for details.
Similarly, the command
gives
O_D= 0.0000000 O_OD= 0.1491718 O_TOT= 12.6297685 <-- SPRD
O_D= 0.0000000 O_OD= 0.1460380 O_TOT= 12.6266347 <-- SPRD
.
.
O_D= 0.0000000 O_OD= 0.1458567 O_TOT= 12.6264534 <-- SPRD
which, for each iteration, reports the value of the diagonal and off-diagonal parts of the non-gauge-invariant spread, as well as the total spread, respectively. Recall from Section Methodology that \(\Omega = \Omega_{\mathrm{I}}+ \Omega_{\mathrm{D}} + \Omega_{\mathrm{OD}}\).
Wannierisation with selective localization and constrained centres¶
For full details of the selectively localised Wannier function (SLWF) method, the reader is referred to Ref. 2. When using the SLWF method, only a few things change in the output file and in general the same principles described above will apply. In particular, when minimising the spread with respect to the degrees of freedom of only a subset of functions, it is not possible to cast the total spread functional \(\Omega\) as a sum of a gauge-invariant part and a gauge-dependent part. Instead, one has \(\Omega^{'} = \Omega_{\mathrm{IOD}} + \Omega_{\mathrm{D}}\), where
and
The total number of Wannier functions is \(J\), whereas \(J'\) is the number
functions to be selectively localized (so-called objective WFs). The
information on the number of functions which are going to be selectively
localized (Number of Objective Wannier Functions) is given in the
MAIN section of the output file:
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 4 |
| Number of Objective Wannier Functions : 1 |
| Number of input Bloch states : 4 |
Whether or not the selective localization procedure has been switched on
is reported in the WANNIERISE section as
The next part of the output file provides information on the minimisation of the modified spread functional:
*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
+--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( -0.857524, 0.857524, 0.857524 ) 1.80463310
WF centre and spread 2 ( 0.857524, -0.857524, 0.857524 ) 1.80463311
WF centre and spread 3 ( 0.857524, 0.857524, -0.857524 ) 1.80463311
WF centre and spread 4 ( -0.857524, -0.857524, -0.857524 ) 1.80463311
Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 7.21853243
0 -0.317E+01 0.0000000000 -3.1653368719 0.00 <-- CONV
O_D= 0.0000000 O_IOD= -3.1653369 O_TOT= -3.1653369 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( -0.853260, 0.853260, 0.853260 ) 1.70201498
WF centre and spread 2 ( 0.857352, -0.857352, 0.862454 ) 1.84658331
WF centre and spread 3 ( 0.857352, 0.862454, -0.857352 ) 1.84658331
WF centre and spread 4 ( -0.862454, -0.857352, -0.857352 ) 1.84658331
Sum of centres and spreads ( -0.001010, 0.001010, 0.001010 ) 7.24176492
1 -0.884E-01 0.2093698260 -3.2536918930 0.00 <-- CONV
O_IOD= -3.2536919 O_D= 0.0000000 O_TOT= -3.2536919 <-- SPRD
Delta: O_IOD= -0.1245020E+00 O_D= 0.0000000E+00 O_TOT= -0.8835502E-01 <-- DLTA
------------------------------------------------------------------------------
.
.
------------------------------------------------------------------------------
Final State
WF centre and spread 1 ( -0.890189, 0.890189, 0.890189 ) 1.42375495
WF centre and spread 2 ( 0.895973, -0.895973, 0.917426 ) 2.14313664
WF centre and spread 3 ( 0.895973, 0.917426, -0.895973 ) 2.14313664
WF centre and spread 4 ( -0.917426, -0.895973, -0.895973 ) 2.14313664
Sum of centres and spreads ( -0.015669, 0.015669, 0.015669 ) 7.85316486
Spreads (Ang^2) Omega IOD = 1.423371553
================ Omega D = 0.000383395
Omega Rest = 9.276919811
Final Spread (Ang^2) Omega Total = 1.423754947
------------------------------------------------------------------------------
When comparing the output from an SLWF calculation with a standard
wannierisation (see
Sec. Wannierisation), the only differences are in the
definition of the spread functional. Hence, during the minimization
O_OD is replaced by O_IOD and O_TOT now reflects the fact that the
new total spread functional is \(\Omega^{'}\). The part on the final state
has one more item of information: the value of the difference between
the global spread functional and the new spread functional given by
Omega Rest
If adding centre-constraints to the SLWFs, you will find the information
about the centres of the original projections and the desired centres in
the SYSTEM section
*----------------------------------------------------------------------------*
| Wannier# Original Centres Constrained centres |
+----------------------------------------------------------------------------+
| 1 0.25000 0.25000 0.25000 | 0.00000 0.00000 0.00000 |
*----------------------------------------------------------------------------*
As before one can check that the selective localization with constraints
is being used by looking at the WANNIERISE section:
| Perform selective localization : T |
| Use constrains in selective localization : T |
| Value of the Lagrange multiplier : 0.100E+01 |
*----------------------------------------------------------------------------*
which also gives the selected value for the Lagrange multiplier. The
output file for the minimisation section is modified as follows: both
O_IOD and O_TOT now take into account the factors coming from the
new term in the functional due to the constraints, which are implemented
by adding the following penalty functional to the spread functional,
where \(\mathbf{r}_{0n}\) is the desired centre for the \(n^{\text{th}}\) Wannier function, see Ref. 2 for details. The layout of the output file at each iteration is unchanged.
As regarding the final state, the only addition is the information on
the value of the penalty functional associated with the constraints
(Penalty func), which should be zero if the final centres of the
Wannier functions are at the target centres:
Final State
WF centre and spread 1 ( -1.412902, 1.412902, 1.412902 ) 1.63408756
WF centre and spread 2 ( 1.239678, -1.239678, 1.074012 ) 2.74801593
WF centre and spread 3 ( 1.239678, 1.074012, -1.239678 ) 2.74801592
WF centre and spread 4 ( -1.074012, -1.239678, -1.239678 ) 2.74801592
Sum of centres and spreads ( -0.007559, 0.007559, 0.007559 ) 9.87813534
Spreads (Ang^2) Omega IOD_C = -4.261222001
================ Omega D = 0.000000000
Omega Rest = 5.616913337
Penalty func = 0.000000000
Final Spread (Ang^2) Omega Total_C = -4.261222001
------------------------------------------------------------------------------
Plotting¶
After WF have been localised, wannier90 enters its plotting routines
(if required). For example, if you have specified an interpolated
bandstucture:
*---------------------------------------------------------------------------*
| PLOTTING |
*---------------------------------------------------------------------------*
Calculating interpolated band-structure
Summary timings¶
At the very end of the run, a summary of the time taken for various
parts of the calculation is given. The level of detail is controlled by
the timing_level input parameter (set to 1 by default).
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.212|
|overlap: read : 1 0.060|
|wann: main : 1 1.860|
|plot: main : 1 0.168|
*---------------------------------------------------------------------------*
All done: wannier90 exiting
seedname.chk¶
INPUT/OUTPUT. Information required to restart the calculation or enter the plotting phase. If we have used disentanglement this file also contains the rectangular matrices \(\bf{U}^{{\rm dis}({\bf k})}\).
seedname.r2mn¶
OUTPUT. Written if write_r2mn = true. The matrix elements
\(\langle m|r^2|n\rangle\) (where \(m\) and \(n\) refer to MLWF)
seedname_band.dat¶
OUTPUT. Written if bands_plot=.TRUE.; The raw data for the
interpolated band structure.
seedname_band.gnu¶
OUTPUT. Written if bands_plot=.TRUE. and bands_plot_format=gnuplot;
A gnuplot script to plot the interpolated band structure.
seedname_band.agr¶
OUTPUT. Written if bands_plot=.TRUE. and bands_plot_format=xmgrace;
A grace file to plot the interpolated band structure.
seedname_band.kpt¶
OUTPUT. Written if bands_plot=.TRUE.; The k-points used for the
interpolated band structure, in units of the reciprocal lattice vectors.
This file can be used to generate a comparison band structure from a
first-principles code.
seedname.bxsf¶
OUTPUT. Written if fermi_surface_plot=.TRUE.; A Fermi surface plot
file suitable for plotting with XCrySDen.
seedname_w.xsf¶
OUTPUT. Written if wannier_plot=.TRUE. and
wannier_plot_format=xcrysden. Contains the w\(^{\mathrm{th}}\) WF in
real space in a format suitable for plotting with XCrySDen or VMD, for
example.
seedname_w.cube¶
OUTPUT. Written if wannier_plot=.TRUE. and
wannier_plot_format=cube. Contains the w\(^{\mathrm{th}}\) WF in
real space in Gaussian cube format, suitable for plotting in XCrySDen,
VMD, gopenmol etc.
UNKp.s¶
INPUT. Read if wannier_plot=.TRUE. and used to plot the MLWF. Read
if transport_mode=lcr and tran_read_ht=.FALSE. for use in
automated lcr transport calculations.
The periodic part of the Bloch states represented on a regular real
space grid, indexed by k-point p (from 1 to num_kpts) and spin s
('1' for 'up', '2' for 'down').
The name of the wavefunction file is assumed to have the form:
The first line of each file should contain 5 integers: the number of
grid points in each direction (ngx, ngy and ngz), the k-point
number ik and the total number of bands num_band in the file. The
full file will be read by wannier90 as:
read(file_unit) ngx,ngy,ngz,ik,nbnd
do loop_b=1,num_bands
read(file_unit) (r_wvfn(nx,loop_b),nx=1,ngx*ngy*ngz)
end do
If spinors=true then s='NC', and the name of the wavefunction file
is assumed to have the form:
and the file will be read by wannier90 as:
read(file_unit) ngx,ngy,ngz,ik,nbnd
do loop_b=1,num_bands
read(file_unit) (r_wvfn_nc(nx,loop_b,1),nx=1,ngx*ngy*ngz) ! up-spinor
read(file_unit) (r_wvfn_nc(nx,loop_b,2),nx=1,ngx*ngy*ngz) ! down-spinor
end do
All UNK files can be in formatted or unformatted style, this is
controlled by the logical keyword wvfn_formatted.
seedname_centres.xyz¶
OUTPUT. Written if write_xyz=.TRUE.; xyz format atomic structure file
suitable for viewing with your favourite visualiser (jmol, gopenmol,
vmd, etc.).
seedname_hr.dat¶
OUTPUT. Written if write_hr=.TRUE.. The first line gives the date and
time at which the file was created. The second line states the number of
Wannier functions num_wann. The third line gives the number of
Wigner-Seitz grid-points nrpts. The next block of nrpts integers
gives the degeneracy of each Wigner-Seitz grid point, with 15 entries
per line. Finally, the remaining num_wann\(^2 \times\) nrpts lines
each contain, respectively, the components of the vector \(\mathbf{R}\) in
terms of the lattice vectors \(\{\mathbf{A}_{i}\}\), the indices \(m\) and
\(n\), and the real and imaginary parts of the Hamiltonian matrix element
\(H_{mn}^{(\mathbf{R})}\) in the WF basis, e.g.,
Created on 24May2007 at 23:32:09
20
17
4 1 2 1 4 1 1 2 1 4 6 1 1 1 2
1 2
0 0 -2 1 1 -0.001013 0.000000
0 0 -2 2 1 0.000270 0.000000
0 0 -2 3 1 -0.000055 0.000000
0 0 -2 4 1 0.000093 0.000000
0 0 -2 5 1 -0.000055 0.000000
.
.
.
seedname_r.dat¶
OUTPUT. Written if write_rmn = true. The matrix elements
\(\langle m\mathbf{0}|\mathbf{r}|n\mathbf{R}\rangle\) (where \(n\mathbf{R}\)
refers to MLWF \(n\) in unit cell \(\mathbf{R}\)). The first line gives the
date and time at which the file was created. The second line states the
number of Wannier functions num_wann. The third line states the number
of \(\mathbf{R}\) vectors nrpts. Similar to the case of the Hamiltonian
matrix above, the remaining num_wann\(^2 \times\) nrpts lines each
contain, respectively, the components of the vector \(\mathbf{R}\) in
terms of the lattice vectors \(\{\mathbf{A}_{i}\}\), the indices \(m\) and
\(n\), and the real and imaginary parts of the position matrix element in
the WF basis.
seedname_tb.dat¶
OUTPUT. Written if write_tb=.TRUE.. This file is essentially a
combination of seedname_hr.dat and seedname_r.dat, plus lattice
vectors. The first line gives the date and time at which the file was
created. The second to fourth lines are the lattice vectors in Angstrom
unit.
written on 27Jan2020 at 18:08:42
-1.8050234585004898 0.0000000000000000 1.8050234585004898
0.0000000000000000 1.8050234585004898 1.8050234585004898
-1.8050234585004898 1.8050234585004898 0.0000000000000000
The next part is the same as seedname_hr.dat. The fifth line states
the number of Wannier functions num_wann. The sixth line gives the
number of Wigner-Seitz grid-points nrpts. The next block of nrpts
integers gives the degeneracy of each Wigner-Seitz grid point, with 15
entries per line. Then, the next num_wann\(^2 \times\) nrpts lines
each contain, respectively, the components of the vector \(\mathbf{R}\) in
terms of the lattice vectors \(\{\mathbf{A}_{i}\}\), the indices \(m\) and
\(n\), and the real and imaginary parts of the Hamiltonian matrix element
\(H_{mn}^{(\mathbf{R})}\) in the WF basis, e.g.,
7
93
4 6 2 2 2 1 2 2 1 1 2 6 2 2 2
6 2 2 4 1 1 1 4 1 1 1 1 2 1 1
1 2 2 1 1 2 4 2 1 2 1 1 1 1 2
1 1 1 2 1 1 1 1 2 1 2 4 2 1 1
2 2 1 1 1 2 1 1 1 1 4 1 1 1 4
2 2 6 2 2 2 6 2 1 1 2 2 1 2 2
2 6 4
-3 1 1
1 1 0.42351556E-02 -0.95722060E-07
2 1 0.69481480E-07 -0.20318638E-06
3 1 0.10966508E-06 -0.13983284E-06
.
.
.
Finally, the last part is the same as seedname_r.dat. The
num_wann\(^2 \times\) nrpts lines each contain, respectively, the
components of the vector \(\mathbf{R}\) in terms of the lattice vectors
\(\{\mathbf{A}_{i}\}\), the indices \(m\) and \(n\), and the real and
imaginary parts of the position matrix element in the WF basis (the
float numbers in columns 3 and 4 are the real and imaginary parts for
\(\langle m\mathbf{0}|\mathbf{r}_x|n\mathbf{R}\rangle\), columns 5 and 6
for \(\langle m\mathbf{0}|\mathbf{r}_y|n\mathbf{R}\rangle\), and columns 7
and 8 for \(\langle m\mathbf{0}|\mathbf{r}_z|n\mathbf{R}\rangle\)), e.g.
-3 1 1
1 1 0.32277552E-09 0.21174901E-08 -0.85436987E-09 0.26851510E-08 ...
2 1 -0.18881883E-08 0.21786973E-08 0.31123076E-03 0.39228431E-08 ...
3 1 0.31123242E-03 -0.35322230E-09 0.70867281E-09 0.10433480E-09 ...
.
.
.
seedname.bvec¶
OUTPUT. Written if write_bvec = true. This file contains
the matrix elements of bvector and their weights. The first line gives
the date and time at which the file was created. The second line states
the number of k-points and the total number of neighbours for each
k-point nntot. Then all the other lines contain the b-vector (x,y,z)
coordinate and weigths for each k-points and each of its neighbours.
seedname_wsvec.dat¶
OUTPUT. Written if write_hr = true or
write_rmn = true or write_tb = true. The
first line gives the date and time at which the file was created and the
value of use_ws_distance. For each pair of Wannier functions
(identified by the components of the vector \(\mathbf{R}\) separating
their unit cells and their indices) it gives: (i) the number of lattice
vectors of the periodic supercell \(\mathbf{T}\) that bring the Wannier
function in \(\mathbf{R}\) back in the Wigner-Seitz cell centred on the
other Wannier function and (ii) the set of superlattice vectors
\(\mathbf{T}\) to make this transformation. These superlattice vectors
\(\mathbf{T}\) should be added to the \(\mathbf{R}\) vector to obtain the
correct centre of the Wannier function that underlies a given matrix
element (e.g. the Hamiltonian matrix elements in seedname_hr.dat) in
order to correctly interpolate in reciprocal space.
## written on 20Sep2016 at 18:12:37 with use_ws_distance=.true.
0 0 0 1 1
1
0 0 0
0 0 0 1 2
1
0 0 0
0 0 0 1 3
1
0 0 0
0 0 0 1 4
1
0 0 0
0 0 0 1 5
1
0 0 0
0 0 0 1 6
2
0 -1 -1
1 -1 -1
.
.
.
seedname_qc.dat¶
OUTPUT. Written if transport = .TRUE.. The first line
gives the date and time at which the file was created. In the subsequent
lines, the energy value in units of eV is written in the left column,
and the quantum conductance in units of \(\frac{2e^2}{h}\)
(\(\frac{e^2}{h}\) for a spin-polarized system) is written in the right
column.
## written on 14Dec2007 at 11:30:17
-3.000000 8.999999
-2.990000 8.999999
-2.980000 8.999999
-2.970000 8.999999
.
.
.
seedname_dos.dat¶
OUTPUT. Written if transport = .TRUE.. The first line
gives the date and time at which the file was created. In the subsequent
lines, the energy value in units of eV is written in the left column,
and the density of states in an arbitrary unit is written in the right
column.
## written on 14Dec2007 at 11:30:17
-3.000000 6.801199
-2.990000 6.717692
-2.980000 6.640828
-2.970000 6.569910
.
.
.
seedname_htB.dat¶
INPUT/OUTPUT. Read if transport_mode = bulk and
tran_read_ht = .TRUE.. Written if
tran_write_ht = .TRUE.. The first line gives the date and
time at which the file was created. The second line gives tran_num_bb.
The subsequent lines contain tran_num_bb\(\times\)tran_num_bb \(H_{mn}\)
matrix, where the indices \(m\) and \(n\) span all tran_num_bb WFs located
at \(0^{\mathrm{th}}\) principal layer. Then tran_num_bb is recorded
again in the new line followed by \(H_{mn}\), where \(m^{\mathrm{th}}\) WF
is at \(0^{\mathrm{th}}\) principal layer and \(n^{\mathrm{th}}\) at
\(1^{\mathrm{st}}\) principal layer. The \(H_{mn}\) matrix is written in
such a way that \(m\) is the fastest varying index.
written on 14Dec2007 at 11:30:17
150
-1.737841 -2.941054 0.052673 -0.032926 0.010738 -0.009515
0.011737 -0.016325 0.051863 -0.170897 -2.170467 0.202254
.
.
.
-0.057064 -0.571967 -0.691431 0.015155 -0.007859 0.000474
-0.000107 -0.001141 -0.002126 0.019188 -0.686423 -10.379876
150
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
.
.
.
0.000000 0.000000 0.000000 0.000000 0.000000 -0.001576
0.000255 -0.000143 -0.001264 0.002278 0.000000 0.000000
seedname_htL.dat¶
INPUT. Read if transport_mode = lcr and
tran_read_ht = .TRUE.. The file must be written in the
same way as in seedname_htB.dat. The first line can be any comment you
want. The second line gives tran_num_ll. tran_num_ll in
seedname_htL.dat must be equal to that in seedname.win. The code
will stop otherwise.
Created by a WANNIER user
105
0.316879 0.000000 -2.762434 0.048956 0.000000 -0.016639
0.000000 0.000000 0.000000 0.000000 0.000000 -2.809405
.
.
.
0.000000 0.078188 0.000000 0.000000 -2.086453 -0.001535
0.007878 -0.545485 -10.525435
105
0.000000 0.000000 0.000315 -0.000294 0.000000 0.000085
0.000000 0.000000 0.000000 0.000000 0.000000 0.000021
.
.
.
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
seedname_htR.dat¶
INPUT. Read if transport_mode = lcr and
tran_read_ht = .TRUE. and
tran_use_same_lead = .FALSE.. The file must be written in
the same way as in seedname_htL.dat. tran_num_rr in
seedname_htR.dat must be equal to that in seedname.win.
seedname_htC.dat¶
INPUT. Read if transport_mode = lcr and
tran_read_ht = .TRUE.. The first line can be any comment
you want. The second line gives tran_num_cc. The subsequent lines
contain tran_num_cc\(\times\)tran_num_cc \(H_{mn}\) matrix, where the
indices \(m\) and \(n\) span all tran_num_cc WFs inside the central
conductor region. tran_num_cc in seedname_htC.dat must be equal to
that in seedname.win.
Created by a WANNIER user
99
-10.499455 -0.541232 0.007684 -0.001624 -2.067078 -0.412188
0.003217 0.076965 0.000522 -0.000414 0.000419 -2.122184
.
.
.
-0.003438 0.078545 0.024426 0.757343 -2.004899 -0.001632
0.007807 -0.542983 -10.516896
seedname_htLC.dat¶
INPUT. Read if transport_mode = lcr and
tran_read_ht = .TRUE.. The first line can be any comment
you want. The second line gives tran_num_ll and tran_num_lc in the
given order. The subsequent lines contain
tran_num_ll\(\times\)tran_num_lc \(H_{mn}\) matrix. The index \(m\) spans
tran_num_ll WFs in the surface principal layer of semi-infinite left
lead which is in contact with the conductor region. The index \(n\) spans
tran_num_lc WFs in the conductor region which have a non-negligible
interaction with the WFs in the semi-infinite left lead. Note that
tran_num_lc can be different from tran_num_cc.
Created by a WANNIER user
105 99
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
.
.
.
-0.000003 0.000009 0.000290 0.000001 -0.000007 -0.000008
0.000053 -0.000077 -0.000069
seedname_htCR.dat¶
INPUT. Read if transport_mode = lcr and
tran_read_ht = .TRUE.. The first line can be any comment
you want. The second line gives tran_num_cr and tran_num_rr in the
given order. The subsequent lines contain
tran_num_cr\(\times\)tran_num_rr \(H_{mn}\) matrix. The index \(m\) spans
tran_num_cr WFs in the conductor region which have a non-negligible
interaction with the WFs in the semi-infinite right lead. The index \(n\)
spans tran_num_rr WFs in the surface principal layer of semi-infinite
right lead which is in contact with the conductor region. Note that
tran_num_cr can be different from tran_num_cc.
Created by a WANNIER user
99 105
-0.000180 0.000023 0.000133 -0.000001 0.000194 0.000008
-0.000879 -0.000028 0.000672 -0.000257 -0.000102 -0.000029
.
.
.
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
seedname.unkg¶
INPUT. Read if transport_mode = lcr and
tran_read_ht = .FALSE.. The first line is the number of
G-vectors at which the \(\tilde{u}_{m\mathbf{k}}(\mathbf{G})\) are
subsequently printed. This number should always be 32 since 32 specific
\(\tilde{u}_{m\mathbf{k}}\) are required. The following lines contain the
following in this order: The band index \(m\), a counter on the number of
G-vectors, the integer co-efficient of the G-vector components \(a,b,c\)
(where \(\mathbf{G}=a\mathbf{b}_1+b\mathbf{b}_2+c\mathbf{b}_3\)), then the
real and imaginary parts of the corresponding
\(\tilde{u}_{m\mathbf{k}}(\mathbf{G})\) at the \(\Gamma\)-point. We note
that the ordering in which the G-vectors and
\(\tilde{u}_{m\mathbf{k}}(\mathbf{G})\) are printed is not important, but
the specific G-vectors are critical. The following example displays for
a single band, the complete set of \(\tilde{u}_{m\mathbf{k}}(\mathbf{G})\)
that are required. Note the G-vectors (\(a,b,c\)) needed.
32
1 1 0 0 0 0.4023306 0.0000000
1 2 0 0 1 -0.0000325 0.0000000
1 3 0 1 0 -0.3043665 0.0000000
1 4 1 0 0 -0.3043665 0.0000000
1 5 2 0 0 0.1447143 0.0000000
1 6 1 -1 0 0.2345179 0.0000000
1 7 1 1 0 0.2345179 0.0000000
1 8 1 0 -1 0.0000246 0.0000000
1 9 1 0 1 0.0000246 0.0000000
1 10 0 2 0 0.1447143 0.0000000
1 11 0 1 -1 0.0000246 0.0000000
1 12 0 1 1 0.0000246 0.0000000
1 13 0 0 2 0.0000338 0.0000000
1 14 3 0 0 -0.0482918 0.0000000
1 15 2 -1 0 -0.1152414 0.0000000
1 16 2 1 0 -0.1152414 0.0000000
1 17 2 0 -1 -0.0000117 0.0000000
1 18 2 0 1 -0.0000117 0.0000000
1 19 1 -2 0 -0.1152414 0.0000000
1 20 1 2 0 -0.1152414 0.0000000
1 21 1 -1 -1 -0.0000190 0.0000000
1 22 1 -1 1 -0.0000190 0.0000000
1 23 1 1 -1 -0.0000190 0.0000000
1 24 1 1 1 -0.0000190 0.0000000
1 25 1 0 -2 -0.0000257 0.0000000
1 26 1 0 2 -0.0000257 0.0000000
1 27 0 3 0 -0.0482918 0.0000000
1 28 0 2 -1 -0.0000117 0.0000000
1 29 0 2 1 -0.0000117 0.0000000
1 30 0 1 -2 -0.0000257 0.0000000
1 31 0 1 2 -0.0000257 0.0000000
1 32 0 0 3 0.0000187 0.0000000
2 1 0 0 0 -0.0000461 0.0000000
.
.
.
seedname_u.mat¶
OUTPUT. Written if write_u_matrices = .TRUE.. The first
line gives the date and time at which the file was created. The second
line states the number of kpoints num_kpts and the number of wannier
functions num_wann twice. The third line is empty. Then there are
num_kpts blocks of data, each of which starts with a line containing
the kpoint (in fractional coordinates of the reciprocal lattice vectors)
followed by num_wann * num_wann lines containing the matrix elements
(real and imaginary parts) of \(\mathbf{U}^{(\mathbf{k})}\). The matrix
elements are in column-major order (ie, cycling over rows first and then
columns). There is an empty line between each block of data.
written on 15Sep2016 at 16:33:46
64 8 8
0.0000000000 +0.0000000000 +0.0000000000
0.4468355787 +0.1394579978
-0.0966033667 +0.4003934902
-0.0007748974 +0.0011788678
-0.0041177339 +0.0093821027
.
.
.
0.1250000000 0.0000000000 +0.0000000000
0.4694005589 +0.0364941808
+0.2287801742 -0.1135511138
-0.4776782452 -0.0511719121
+0.0142081014 +0.0006203139
.
.
.
seedname_u_dis.mat¶
OUTPUT. Written if write_u_matrices = .TRUE. and
disentanglement is enabled. The first line gives the date and time at
which the file was created. The second line states the number of kpoints
num_kpts, the number of wannier functions num_bands and the number
of num_bands. The third line is empty. Then there are num_kpts
blocks of data, each of which starts with a line containing the kpoint
(in fractional coordinates of the reciprocal lattice vectors) followed
by num_wann * num_bands lines containing the matrix elements (real and
imaginary parts) of \(\mathbf{U}^{\mathrm{dis}(\mathbf{k})}\). The matrix
elements are in column-major order (ie, cycling over rows first and then
columns). There is an empty line between each block of data.
written on 15Sep2016 at 16:33:46
64 8 16
0.0000000000 +0.0000000000 +0.0000000000
1.0000000000 +0.0000000000
+0.0000000000 +0.0000000000
+0.0000000000 +0.0000000000
+0.0000000000 +0.0000000000
.
.
.
0.1250000000 0.0000000000 +0.0000000000
1.0000000000 +0.0000000000
+0.0000000000 +0.0000000000
+0.0000000000 +0.0000000000
+0.0000000000 +0.0000000000
.
.
.
-
I. Souza, N. Marzari, and D. Vanderbilt. Maximally localized wannier functions for entangled energy bands. Phys. Rev. B, 65:035109, 2001. ↩
-
Runzhi Wang, Emanuel A. Lazar, Hyowon Park, Andrew J. Millis, and Chris A. Marianetti. Selectively localized wannier functions. Physical Review B, 10 2014. doi:10.1103/PhysRevB.90.165125. ↩↩