<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
Dear Tiangang
<div class="">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.</div>
<div class="">Best wishes,</div>
<div class="">Arash</div>
<div class=""><br class="">
</div>
<div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">
—<br class="">
Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, Thomas Young Centre @Imperial<br class="">
Imperial College London</div>
<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<br class="">
</div>
</div>
</div>
</div>
<br class="Apple-interchange-newline">
</div>
<div style=""><br class="">
<blockquote type="cite" class="">
<div class="">On 26 Mar 2019, at 08:37, Tiangang Zhou <<a href="mailto:tgzhou98@gmail.com" class="">tgzhou98@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
</div>
<div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
Dear all,
<div class=""><br class="">
</div>
<div class="">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,</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">normal format</div>
<div class=""><br class="">
</div>
<div class="">band_n band_m Re(H_{nm}) Im(H_{nm})</div>
<div class="">```</div>
<div class=""> 3 -1 -1</div>
<div class=""> 1 1 0.55453525E-02 0.60100559E-08</div>
<div class=""> 2 1 -0.14797084E-02 -0.62324326E-08</div>
<div class=""> 3 1 -0.14797098E-02 0.11979592E-07</div>
<div class=""> 4 1 -0.14797014E-02 0.15786959E-09</div>
<div class=""> 1 2 -0.14797035E-02 0.81813838E-08</div>
<div class=""> 2 2 0.55453634E-02 0.10084269E-08</div>
<div class=""> 3 2 -0.14797077E-02 0.15822787E-08</div>
<div class=""> 4 2 -0.14797090E-02 -0.27138697E-08</div>
<div class=""> 1 3 -0.14797038E-02 -0.46263648E-08</div>
<div class=""> 2 3 -0.14797080E-02 -0.27972434E-08</div>
<div class=""> 3 3 0.55453603E-02 0.36777920E-08</div>
<div class=""> 4 3 -0.14797108E-02 -0.10471928E-07</div>
<div class=""> 1 4 -0.14797030E-02 -0.30037295E-08</div>
<div class=""> 2 4 -0.14797164E-02 0.28062401E-08</div>
<div class=""> 3 4 -0.14797055E-02 0.77148869E-08</div>
<div class=""> 4 4 0.55453556E-02 -0.10696275E-07</div>
<div class="">```</div>
<div class=""><br class="">
</div>
<div class="">special format</div>
<div class="">```</div>
<div class=""> -3 1 1</div>
<div class=""> 1 1 -0.21322014E-08 -0.17232687E-08 0.12450708E-09 -0.60932029E-09 0.30412748E-08 0.16759934E-08</div>
<div class=""> 2 1 -0.10583936E-02 -0.17119083E-08 -0.22552270E-03 -0.89021188E-09 0.22552259E-03 0.55343185E-10</div>
<div class=""> 3 1 -0.22551978E-03 0.18516490E-08 -0.10583930E-02 0.83160625E-09 0.22551956E-03 -0.35236595E-09</div>
<div class=""> 4 1 -0.22552195E-03 0.79800155E-09 -0.22552330E-03 -0.69413251E-09 0.10583932E-02 0.41487005E-09</div>
<div class=""> 1 2 -0.10583919E-02 0.59024949E-09 0.22552269E-03 0.36816451E-09 -0.22552171E-03 0.52186617E-09</div>
<div class=""> 2 2 -0.86543954E-09 0.18185202E-08 0.26202936E-09 -0.16009403E-08 -0.90948482E-10 0.17350770E-08</div>
<div class=""> 3 2 -0.22552159E-03 -0.10748526E-08 0.22552070E-03 0.57380006E-10 -0.10583924E-02 0.50612635E-09</div>
<div class=""> 4 2 -0.22552391E-03 -0.11366550E-08 0.10583934E-02 0.81464333E-09 -0.22552424E-03 -0.94949979E-09</div>
<div class=""> 1 3 0.22552475E-03 -0.45234339E-10 -0.10583926E-02 -0.31023823E-09 -0.22552477E-03 -0.10545867E-08</div>
<div class=""> 2 3 0.22552320E-03 0.68278448E-10 -0.22552269E-03 0.22918708E-08 -0.10583925E-02 0.39874764E-09</div>
<div class=""> 3 3 -0.22062330E-08 -0.97907670E-09 -0.19921182E-09 -0.12130121E-08 0.42842064E-10 0.27497128E-09</div>
<div class=""> 4 3 0.10583933E-02 0.51045493E-09 -0.22552186E-03 -0.15046905E-09 -0.22552112E-03 0.10702602E-08</div>
<div class=""> 1 4 0.22552137E-03 -0.14823492E-09 0.22552255E-03 0.12057989E-08 0.10583933E-02 0.26852124E-09</div>
<div class=""> 2 4 0.22552259E-03 0.45039940E-09 0.10583931E-02 0.29849414E-09 0.22552278E-03 -0.23564655E-08</div>
<div class=""> 3 4 0.10583919E-02 -0.14091205E-08 0.22552263E-03 -0.21785294E-09 0.22552372E-03 0.14719889E-08</div>
<div class=""> 4 4 0.20835470E-08 0.90447694E-09 -0.24603925E-10 -0.70173276E-09 -0.20308501E-09 -0.17322640E-09</div>
</div>
<div class="">```</div>
<div class=""><br class="">
</div>
<div class="">
<div style="font-family: Helvetica, Arial; font-size: 13px;" class="">So what’s the meaning of the special format?</div>
</div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class="">Tiangang</div>
<div class=""><br class="">
</div>
<div class="">School of Physics</div>
<div class="">Peking University</div>
<div class="">Beijing, China</div>
<div class=""><br class="">
</div>
</div>
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Wannier
mailing list</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<a href="mailto:Wannier@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">Wannier@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a></div>
</blockquote>
</div>
<br class="">
</body>
</html>