[Wannier] The format of the seedname_tb.dat

[Mostofi, Arash]

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<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London



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