<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:Aptos;
panose-1:2 11 0 4 2 2 2 2 2 4;}
@font-face
{font-family:Garamond;
panose-1:2 2 4 4 3 3 1 1 8 3;}
@font-face
{font-family:"Times New Roman \(Body CS\)";
panose-1:2 11 6 4 2 2 2 2 2 4;}
@font-face
{font-family:Menlo;
panose-1:2 11 6 9 3 8 4 2 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
font-size:11.0pt;
font-family:"Aptos",sans-serif;
mso-ligatures:standardcontextual;}
span.EmailStyle17
{mso-style-type:personal-compose;
font-family:"Garamond",serif;
color:windowtext;}
p.p1, li.p1, div.p1
{mso-style-name:p1;
margin:0in;
font-size:10.5pt;
font-family:Menlo;
color:black;}
span.s1
{mso-style-name:s1;}
span.apple-converted-space
{mso-style-name:apple-converted-space;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:11.0pt;}
@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="#467886" vlink="#96607D" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Garamond",serif">QE Users & Devs,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Garamond",serif">I am attempting to use the linear-response calculation of U values (hp.x). This operation can take a lot of time, so much that my job times out before it finished. I’ve attempted
to divide the job into q-points using the `start_q` and `last_q` options. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Garamond",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Garamond",serif">However, when I do this, I will not get `chi` files when I attempt to calculate the linear response U value for any range of q-points using the input:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Garamond",serif"><o:p> </o:p></span></p>
<p class="p1"><span class="s1">&inputhp</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">prefix="test",</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">outdir="./",</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">nq1 = 3,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">nq2 = 3,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">nq3 = 3,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">start_q = 11,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">last_q = 14,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">!find_atpert = 2,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">perturb_only_atom(2) = .TRUE.</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">thresh_init = 0.01,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">alpha_mix = 0.1,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">conv_thr_chi=5.0e-6,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">iverbosity = 2,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">compute_hp = .FALSE.</span><o:p></o:p></p>
<p class="p1"><span class="s1">/</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Garamond",serif"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Garamond",serif"><o:p> </o:p></span></p>
<p class="p1"><span style="font-size:14.0pt;font-family:"Garamond",serif">In my HP folder I only see “</span><span class="s1">test.dns.pert_1.q_11.dat</span><span class="apple-converted-space">” and “test</span><span class="s1">.hub*” and “test.mixd*” files.<o:p></o:p></span></p>
<p class="p1"><span class="s1"><o:p> </o:p></span></p>
<p class="p1"><span class="s1">After completing all of the qpoint calculations and attempting to run HP.x with `compute_hp=.TRUE.` the code informs me that I’m missing “chi” files.<o:p></o:p></span></p>
<p class="p1"><span class="s1"><o:p> </o:p></span></p>
<p class="p1"><span class="s1">What am I missing to get this to work? </span><o:p></o:p></p>
</div>
</body>
</html>