<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:"CMU Bright Roman";
panose-1:2 0 6 3 0 0 0 0 0 0;}
@font-face
{font-family:"Times New Roman \(Body CS\)";
panose-1:2 11 6 4 2 2 2 2 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
font-size:12.0pt;
font-family:"Calibri",sans-serif;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:12.0pt;
font-family:"Calibri",sans-serif;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="EN-US" link="#0563C1" vlink="#954F72" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">Dear all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">I am working on the LOSC correction for DFT (extending doi:10.1103/PhysRevB.106.035147), with code that modifies the KCW module from QE 7.1. So, first, I’d like to thank the
developers of KCW for their excellent work and for discovering a primitive-cell-periodic way to handle Wannier function densities, which had troubled my collaborator and me for some years.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman"">I need to use nkstot == nk1 * nk2 * nk3 * nspin as part of the calculation analogous to screen_coeff.f90, after the Sternheimer equation calculations are finished. However, when
nk1, nk2, and nk3 are all greater than 1, it seems that the routine kcw_run_nscf(), or perhaps the linear-response calculation of alpha, recalculates nkstot and in particular doubles it for q /= 0. (I can find this by printing nkstot to standard output at
lines 108 and 253 respectively of KCW/src/screen_coeff.f90 and then executing KCW/examples/example01/run_example; I find that before the linear response calculation nkstot = 16, but after nkstot = 32.) Could you enlighten me as to why this change to nkstot
occurs?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Sincerely yours,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Jacob Williams<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Ph.D. candidate, Yang group<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Vice President, Graduate Chemistry Council<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"CMU Bright Roman";color:black">Duke University Department of Chemistry
</span></p>
</div>
</body>
</html>