<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=ks_c_5601-1987">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<p>Dear all!</p>
<p><br>
</p>
<p>I am trying to use emc.py and the stencil grid method to calculate effective masses of a calculation. The system is simple cubic and has the band-gap minimum at R (0.5, 0.5, 0.5) of the BZ.</p>
<p><br>
</p>
<p>I use emc.py to create the stencil grid, then calculate the nscf on that grid and convert it into EIGENVAL using <span>QE-to-VASP.py.</span></p>
<p><span><br>
</span></p>
<p><span>the resulting file looks ok but the masses are too low (0.023) and despite several efforts and can not track down the error. If anyone has experience with that, any help is very welcome!</span></p>
<p><span><br>
</span></p>
<p><span>the emc input is (<a href="https://github.com/afonari/emc" class="OWAAutoLink" id="LPlnk355732" previewremoved="true">https://github.com/afonari/emc</a>)</span><br>
</p>
<p><span><br>
</span></p>
<p><span></span></p>
<div>0.5 0.5 0.5 !R point</div>
<div>0.001 !grid resolution</div>
<div>44 ! band index</div>
<div>V</div>
<div>11.16828 0.0 0.0 </div>
<div>0.0 11.16828 0.0</div>
<div>0.0 0.0 11.16828</div>
<div><br>
</div>
<div>the script and nscf output are attached</div>
<div><br>
</div>
<div><br>
</div>
<div>Thank you in advance for your help!</div>
<div><br>
</div>
<div>Best,</div>
<div>Chris</div>
<div><br>
</div>
<div>Christoph Wolf</div>
<div>Postech University, Korea</div>
<p></p>
</div>
</body>
</html>