Additional four files generated by the calculation are explained below.
They have different extension names. '.mmn' file is for
storing the overlap matrix elements
. '.amn' is for the
initial guess projection matrix element
.
'.eigen' is for the eigenenergies and eigenstates at each k point.
The '.HWR' file is for the hopping integrals among MLWFs on a
set of lattice vectors which lies in the Wigner-Seitz supercells
conjugated with the sampled k grids. For restarting optimization
calculation, '.mmn' file will be read instead of written.
More detailed information of the four files will be given below.

*A. File format of '.mmn' file*

This file structure is closely following that in Wannier90 [99].
The first line of this file is the
description of the numbers in the second line. The numbers
from left to right in the second line are the number ()
of included bands within the outer window, the number of k points,
the number of **b** vectors, the number of spin component,
respectively. The next lines are data blocks of
. The most outer loop
is for spin component. The next is the loop of **k** points
and then **b** vectors. The most inner loops are the band
index and , respectively. In each block, the first
line are 5 numbers. The first two numbers are the index of
present **k** point and the index of neighboring point **k+b**,
respectively. The next three numbers indicates in which unit
cell **k+b** point lies. From the second line are the
real and imaginary part of each matrix element.
In each block, there are
complex numbers.
An example file, generated by the input file 'Si.dat', is shown here:

Mmn_zero(k,b). band_num, kpt_num, bvector num, spinsize 10 512 8 1 1 512 0 0 0 0.571090282808 -0.819911068319 0.000031357498 -0.000045367307 -0.000149292597 0.000215591228 -0.003821911756 0.005522040495 0.028616452988 0.019804944108 0.003677357735 0.002544970842 -0.006610037555 -0.004574771451 -0.000950861169 -0.000658076633 -0.000000008855 0.000000005272 ........ ..... ... .

This file structure is closely following that in Wannier90 [99]. The first line of the file is the description of the whole file. Obviously, the four numbers in the second line are the number () of bands within the outer window, the number of k points, the number of target MLWFs and the number of spin component, respectively. Similarly, the data blocks are written in loops. The most outer loop is spin component and then

Amn. Fist line BANDNUM, KPTNUM, WANNUM, spinsize. Next is m n k... 10 512 8 1 1 1 1 0.053943539299 0.000161703961 2 1 1 -0.000525446164 -0.000000008885 3 1 1 0.002498021589 0.000000084311 ... ... ... ... 10 1 1 -0.000000023582 -0.000000000069 1 2 1 0.053943534952 0.000161703965 2 2 1 0.033382665372 0.000000493665 3 2 1 -0.051189536188 -0.000001480360 ........ ..... ... .

This file contains the eigenenergies and eigenstates at each k point. The first line is the Fermi level of system. The number of bands is indicated in the second line of the file. The next data are mainly in two parts. The first part is the eigenenergies and the second one is the corresponding eigenstates. In each part, the loop of spin component is the most outer one. The next loop is k points, followed by band index. For eigenstates, there is one more inner loop for the basis set. An example file, generated by the input file 'Si.dat', is shown here:

Fermi level -0.112747 Number of bands 10 1 1 -0.566228100179 2 1 -0.122518136808 3 1 -0.122518129040 4 1 -0.122518115949 5 1 -0.026598417854 ... ... ... ... WF kpt 1 (0.00000000,0.00000000,0.00000000) 1 1 0.4790338281 -0.0014359768 1 2 0.0440709749 -0.0001321095 1 3 -0.0000003333 -0.0000000000 ........ ..... ... .

*D. File format of '.HWR' file*

This file contains the hopping integrals between the th MLWF,
, in the home unit cell and the th MLWF,
, in the unit cell at **R**.
The matrix element
is written in the following way. In '.HWR' file, the first
line is just a description. The number of MLWFs, number of
lattice vectors inside of Wigner-Seitz supercell are in the
second and third line, respectively. The unit cell vectors
are given in the fifth, sixth and seventh lines.
Spin polarization, whether it is a non-spin polarized
calculation or a spin polarized one with collinear or
noncollinear magnetic configuration, is given in the eighth line.
The ninth line gives the Fermi level. From the tenth line,
the block data starts. The outer most loop is spin component.
The next loop is for **R** and the last two are loops
of and , respectively. Each **R** is written
at the first line of each block together with its degeneracy.
The index of and is printed and followed by the real
and imaginary parts of hopping integrals in each line.
An example file, generated by the input file 'Si.dat', is shown here:

Real-space Hamiltonian in Wannier Gauge on Wigner-Seitz supercell. Number of Wannier Function 8 Number of Wigner-Seitz supercell 617 Lattice vector (in Bohr) 5.10000 0.00000 5.10000 0.00000 5.10000 5.10000 5.10000 5.10000 0.00000 collinear calculation spinsize 1 Fermi level -0.112747 R ( -6 2 2 ) 4 1 1 -0.000078903162 -0.000000003750 1 2 0.000024237763 -0.000000000148 1 3 0.000024237691 -0.000000000341 1 4 0.000024238375 0.000000004117 1 5 0.000072656918 -0.000000000196 1 6 -0.000022470544 -0.000000000859 1 7 -0.000022481557 0.000000000750 1 8 -0.000022492706 0.000000000148 2 1 0.000024238091 0.000000000049 2 2 -0.000078901874 -0.000000000011 2 3 0.000024234912 -0.000000000023 ........ ..... ... .

2016-04-03