<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>Dear Kris,<br>
the core-relaxation feature of GIPAW is extremely experimental.<br>
It's based on a perturbation approach which might not be adequate<br>
in all cases.</p>
<p>Could you try with the attached pseudopotential? this one has 3
valence<br>
electrons for Li and a cutoff between 120 and 150 Ry should be
sufficient.<br>
This way, the polarization of the 1s electrons should be described
at a<br>
better level.</p>
<p>However, we are also working on similar Li-battery materials,
comparing to<br>
experiments and Crystal14+B3LYP calculations, and in some cases we
are<br>
not able to reproduce the Li hyperfine cc.<br>
</p>
<p>Good luck for your calculations.</p>
<p>Davide<br>
</p>
<br>
<div class="moz-signature">-- <br>
<hr> <i> Density Functional Theory (DFT) Calculation of Materials
Properties</i><br>
A <strong>special issue</strong> of <strong>Materials</strong>
(ISSN 1996-1944). Guest Editors: D. Ceresoli and A. Ponti<br>
If you are willing to contribute to this special issue, please <a
href="http://www.mdpi.com/journal/materials/special_issues/density_functional_theory">click
here</a><br>
The deadline for manuscript submissions is <strong>15 July 2018</strong><br>
<hr> </div>
<br>
<br>
On 04/17/2018 06:45 PM, Kris Harris wrote:<br>
<blockquote type="cite"
cite="mid:%3CCAPASuZsWPDN9V1f4orjNyen+9+fs14+Y-EZhp8yqO_e0ewaETA@mail.gmail.com%3E">
<div dir="ltr">Hi,
<div><br>
</div>
<div>I'm starting out with QE and am attempting to learn by
repeating some literature results for hyperfine coupling
constants for Li in Li2MnO3.</div>
<div><br>
</div>
<div>Capsoni et. al in 1997 Phys. Rev. B. list the experimental
value for A as 4.31 MHz for one site (there are 2 other sites
at essentially half that A)</div>
<div><br>
</div>
<div>Mali. et al. were able to reproduce that value very well in
Chem. Comm. in 2010 (DOI:10.1039/c003065a) using QE with the
GIPAW module. I'm attempting to reproduce that result,
following their method as close as possible.</div>
<div><br>
</div>
<div>I used dist.x to attempt to verify the structure, and did
some convergence tests with respect to <span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">ecutwfc
and k-points to make sure the calculations was reasonable. I
also verified that the binary I have reproduced the H2O+
test case included in the distribution.</span></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br>
</span></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">The
result I get is quite a long ways off (0.06 MHz and -7 MHz
instead of ~4.3 and ~2.15 MHz).</span></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br>
</span></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Any
help on what I've managed to do wrong here would be greatly
appreciated.</span></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br>
</span></div>
<div><span
style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br>
</span></div>
<br>
</div>
</blockquote>
<br>
</body>
</html>