[Wannier] The format of the seedname_tb.dat

[Tiangang Zhou]

Hi Arash,

Thanks for your quick reply.

Best,
Tiangang


School of Physics
Peking University
Beijing, China




On March 26, 2019 at 5:50:40 PM, Mostofi, Arash (a.mostofi at imperial.ac.uk)
wrote:

Dear Tiangang
The _tb.dat file includes Hamiltonian matrix elements <0n|H|Rm> (each line
has 4 numbers: n, m and the real and imaginary parts of the matrix element,
all for a particular R), and position matrix elements <0n|r|Rm> (each line
has 8 numbers: n, m and the real and imaginary parts of the three
components of the matrix element). You are right that we ought to add this
information to the user guide.
Best wishes,
Arash

—
Arash Mostofi — www.mostofigroup.org
Director, Thomas Young Centre @Imperial
Imperial College London



On 26 Mar 2019, at 08:37, Tiangang Zhou <tgzhou98 at gmail.com> wrote:

Dear all,

I find that even the latest user_guide 3.0.0 doesn’t have a description
about the format of seedname_tb.dat. The format of seedname_tb.dat is
similar to the seedname_hr.dat but I found that several lines of
 hamiltonian matrix element have different format. For example,

normal format

band_n band_m Re(H_{nm}) Im(H_{nm})
```
    3   -1   -1
    1    1    0.55453525E-02  0.60100559E-08
    2    1   -0.14797084E-02 -0.62324326E-08
    3    1   -0.14797098E-02  0.11979592E-07
    4    1   -0.14797014E-02  0.15786959E-09
    1    2   -0.14797035E-02  0.81813838E-08
    2    2    0.55453634E-02  0.10084269E-08
    3    2   -0.14797077E-02  0.15822787E-08
    4    2   -0.14797090E-02 -0.27138697E-08
    1    3   -0.14797038E-02 -0.46263648E-08
    2    3   -0.14797080E-02 -0.27972434E-08
    3    3    0.55453603E-02  0.36777920E-08
    4    3   -0.14797108E-02 -0.10471928E-07
    1    4   -0.14797030E-02 -0.30037295E-08
    2    4   -0.14797164E-02  0.28062401E-08
    3    4   -0.14797055E-02  0.77148869E-08
    4    4    0.55453556E-02 -0.10696275E-07
```

special format
```
   -3    1    1
    1    1   -0.21322014E-08 -0.17232687E-08  0.12450708E-09
-0.60932029E-09  0.30412748E-08  0.16759934E-08
    2    1   -0.10583936E-02 -0.17119083E-08 -0.22552270E-03
-0.89021188E-09  0.22552259E-03  0.55343185E-10
    3    1   -0.22551978E-03  0.18516490E-08 -0.10583930E-02
 0.83160625E-09  0.22551956E-03 -0.35236595E-09
    4    1   -0.22552195E-03  0.79800155E-09 -0.22552330E-03
-0.69413251E-09  0.10583932E-02  0.41487005E-09
    1    2   -0.10583919E-02  0.59024949E-09  0.22552269E-03
 0.36816451E-09 -0.22552171E-03  0.52186617E-09
    2    2   -0.86543954E-09  0.18185202E-08  0.26202936E-09
-0.16009403E-08 -0.90948482E-10  0.17350770E-08
    3    2   -0.22552159E-03 -0.10748526E-08  0.22552070E-03
 0.57380006E-10 -0.10583924E-02  0.50612635E-09
    4    2   -0.22552391E-03 -0.11366550E-08  0.10583934E-02
 0.81464333E-09 -0.22552424E-03 -0.94949979E-09
    1    3    0.22552475E-03 -0.45234339E-10 -0.10583926E-02
-0.31023823E-09 -0.22552477E-03 -0.10545867E-08
    2    3    0.22552320E-03  0.68278448E-10 -0.22552269E-03
 0.22918708E-08 -0.10583925E-02  0.39874764E-09
    3    3   -0.22062330E-08 -0.97907670E-09 -0.19921182E-09
-0.12130121E-08  0.42842064E-10  0.27497128E-09
    4    3    0.10583933E-02  0.51045493E-09 -0.22552186E-03
-0.15046905E-09 -0.22552112E-03  0.10702602E-08
    1    4    0.22552137E-03 -0.14823492E-09  0.22552255E-03
 0.12057989E-08  0.10583933E-02  0.26852124E-09
    2    4    0.22552259E-03  0.45039940E-09  0.10583931E-02
 0.29849414E-09  0.22552278E-03 -0.23564655E-08
    3    4    0.10583919E-02 -0.14091205E-08  0.22552263E-03
-0.21785294E-09  0.22552372E-03  0.14719889E-08
    4    4    0.20835470E-08  0.90447694E-09 -0.24603925E-10
-0.70173276E-09 -0.20308501E-09 -0.17322640E-09
```

So what’s the meaning of the special format?

Best,
Tiangang

School of Physics
Peking University
Beijing, China

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