<html>
<head>
<meta http-equiv='Content-Type' content='text/html; charset=UTF-8'>
</head>
<body>
<style>
font{
line-height: 1.5;
}
</style>
<div style = 'font-family:"微软雅黑"; font-size: 14px; color:#000000; line-height:1.5;'>
<div>
<div>Dear Developers:</div><div> I find that I encounter "wrong irdist_ws" error frequently when setting "write_hr=true" in order to output hamiltonian.</div><div> As far as I know, there is only one post on this issue here <a href="http://mailman.qe-forge.org/pipermail/wannier/2017-February/001305.html" _src="http://mailman.qe-forge.org/pipermail/wannier/2017-February/001305.html">http://mailman.qe-forge.org/pipermail/wannier/2017-February/001305.html</a></div><div> In that post, <span style="orphans: 2; white-space: pre-wrap; widows: 2;">Dr. Lorenzo Paulatto said that this error should never happen.</span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2;"> However, I encountered it all the time, when calculating eg Bi2Se3, TaAs, LaFeSiH, ...etc. This makes me unconfortable</span></div><div> I looked into the source, this is caused by </div><div> </div><div><div>IF(ANY(ABS(DBLE(irdist_ws)-irdist_real)>1.d-6)) &</div><div> call io_error('wrong irdist_ws')</div></div><div><br></div><div>But I failed to trace the error, I only find that "irdist_real=0." and "irdist_ws = NINT(irdist_real)" before the error. It seems to me that they are all 0., how could this error happen?</div><div><br></div><div>More importantly, does this error means that my calculation is flawed? Can I use the generated hr.dat safely?</div><div><br></div><div>P.S I am using wannier90-2.1.0 and QE 6.1</div><div><br></div><div>best regards</div><div><br></div><div>Nanjing University</div><div>school of physics</div>
</div><style type="text/css">
a#ntes-pcmail-signature-default:hover {
text-decoration: underline;
color: #3593db;
cursor: pointer;
}
</style><!--😀-->
</div>
</body>
</html>