<html>
<head>
<meta http-equiv='Content-Type' content='text/html; charset=UTF-8'>
</head>
<body>
<style>
font{
line-height: 1.7;
}
</style>
<div style = 'font-family:"微软雅黑"; font-size: 14px; color:#000000; line-height:1.7;'>
<div>
<div>Dear developers,</div><div> I am calculating band structure of ibrav=4, I tried to follow k path sepcified in <a href="http://materialsproject.org/materials/mp-2252/" _src="http://materialsproject.org/materials/mp-2252/" style="line-height: 1.7;">http://materialsproject.org/materials/mp-2252/</a> . I found path H--A|L--M|K--H has some problem. I write K_POINTS Block as below</div><div><br></div><div><div>K_POINTS tpiba_b</div><div>6</div><div>H 20</div><div>A 1</div><div>L 20</div><div>M 1</div><div>K 20</div><div>H 1</div></div><div><br></div><div>The output of bands.x.out is below</div><div><br></div><div><div>high-symmetry point: 0.6667 0.0000 0.4378 x coordinate 0.0000</div><div> high-symmetry point: 0.0000 0.0000 0.4378 x coordinate 0.6667</div><div> high-symmetry point: 0.5000 0.2887 0.4378 x coordinate 0.6667</div><div> high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 1.1045</div><div> high-symmetry point: 0.6667 0.0000 0.0000 x coordinate 1.4378</div><div> high-symmetry point: 0.6667 0.0000 0.4378 x coordinate 1.8756</div></div><div><br></div><div>We can see that the A and L point is at the same location which is right. But M and K is not. Why? I suppose they should be at the same location.</div><div><br></div><div>I tried to reverse K--H, and write <span style="line-height: 23.8px;">K_POINTS Block as below</span></div><div><span style="line-height: 23.8px;"><br></span></div><div><div>K_POINTS tpiba_b</div><div>6</div><div>H 20</div><div>A 1</div><div>L 20</div><div>M 1</div><div>H 20</div><div style="">K 1</div></div><div><span style="line-height: 23.8px;"><br></span></div><div><span style="line-height: 23.8px;">bands.x..out gives </span></div><div><span style="line-height: 23.8px;"><br></span></div><div><div>high-symmetry point: 0.6667 0.0000 0.4378 x coordinate 0.0000</div><div> high-symmetry point: 0.0000 0.0000 0.4378 x coordinate 0.6667</div><div> high-symmetry point: 0.5000 0.2887 0.4378 x coordinate 0.6667</div><div> high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 1.1045</div><div> high-symmetry point: 0.6667 0.0000 0.4378 x coordinate 1.1045</div><div> high-symmetry point: 0.6667 0.0000 0.0000 x coordinate 1.5423</div><div style="line-height: 23.8px;"><br></div></div><div>This time A and L , K and H both right at the same location.</div><div><br></div><div>What is wrong with the first case?</div><div><br></div><div>I am using dev version 2017-9-27</div><div><br></div><div id="ntes-pcmail-signature" style="font-family:'微软雅黑'"><font style="padding: 0; margin:0;"> </font>
</div>best regards
</div><style type="text/css">
a#ntes-pcmail-signature-default:hover {
text-decoration: underline;
color: #199cff;
cursor: pointer;
}
a#ntes-pcmail-signature-default:active {
text-decoration: underline;
color: #246fce;
cursor: pointer;
}
</style><!--😀-->
</div>
</body>
</html>