<html>
<head>
<meta http-equiv='Content-Type' content='text/html; charset=UTF-8'>
</head>
<body>
<style>
font{
line-height: 1.7;
}
ul,ol{
list-style-position: inside;
}
</style>
<div style = 'font-family:"微软雅黑"; font-size: 14px; color:#000000; line-height:1.7;'>
Dear developers,<div> I am trying to do symmetry-adapted MLWF using wannier90. But I found some problem with pw2wannier90.x's compute_dmn</div><div> If I concentrate on silicon's 4 valance bands, and set </div><div>1. nbnd=4 in nscf</div><div>2. num_bands =4, num_wann=4 in win file. And projection is <br> Si:s<br> Si:s</div><div>then I will get an error when running pw2wannier90.x as below</div><div><br></div><div><div>compute_dmn: Symmetry operator ( 1) could not transform Wannier function ( 1).</div><div>compute_dmn: The error is 1.0000000.</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine compute_dmn (1):</div><div> Error: missing Wannier functions, see the output.</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div>On the other hand, if I set</div><div><div style="line-height: 23.8px;">1. nbnd=8 in nscf</div><div style="line-height: 23.8px;">2. num_bands =8, num_wann=8 in win file. And projection is<br> Si:sp3</div></div><div style="line-height: 23.8px;"><br></div><div style="line-height: 23.8px;">then the pw2wannier90.x is fine. But if I set the projection to "random", it will also raise "missing wannier function" error.</div><div style="line-height: 23.8px;"><br></div><div style="line-height: 23.8px;">What is wrong here? Is there something wrong with pw2wannier90.x?</div><div style="line-height: 23.8px;"><br></div><div style="line-height: 23.8px;">I packed all files into a tar, can be downloaded here <a href="https://drive.google.com/file/d/1-EHYoBIEEqq3-Xv90cP_3l8Gm40v30P6/view" _src="https://drive.google.com/file/d/1-EHYoBIEEqq3-Xv90cP_3l8Gm40v30P6/view" style="line-height: 1.7;">https://drive.google.com/file/d/1-EHYoBIEEqq3-Xv90cP_3l8Gm40v30P6/view</a></div><div style="line-height: 23.8px;">You can run "bash test_running.bash" to get a quick result in a few seconds.</div><div style="line-height: 23.8px;"><br></div><div style="line-height: 23.8px;">best regards</div><div style="line-height: 23.8px;"><br></div><div style="line-height: 23.8px;"><br></div><!--😀-->
</div>
</body>
</html>