<div dir="ltr"><div dir="ltr"><div>Dear Chris,</div><div><br></div><div>before calling hp.x with compute_hp = .true., you have to run it with sum_pertq = .true.. This step is exactly what allows the code to build the chis from summing over the response at specific q-points.</div><div>Here is the excerpt from INPUT_HP:</div><div><br></div><div><table width="100%" style="border-color:rgb(181,181,0);border-style:solid;table-layout:auto;background-color:rgb(255,255,255)"><tbody><tr><th align="left" valign="top" width="20%" style="background:rgb(255,255,153)">sum_pertq</th>
<td style="text-align:left;vertical-align:top;background:rgb(255,255,195)">LOGICAL</td>
</tr>
<tr>
<td style="text-align:right;vertical-align:top;background:rgb(255,255,195)"><i>Default:</i></td>
<td style="text-align:left;vertical-align:top;background:rgb(255,243,217)"> .false.
</td>
</tr>
<tr>
<td style="text-align:right;vertical-align:top;background:rgb(255,255,195)"><i>See:</i></td>
<td style="text-align:left;vertical-align:top;background:rgb(255,243,217)">
<a href="https://www.quantum-espresso.org/Doc/INPUT_HP.html#start_q">start_q</a>, <a href="https://www.quantum-espresso.org/Doc/INPUT_HP.html#last_q">last_q</a>, <a href="https://www.quantum-espresso.org/Doc/INPUT_HP.html#perturb_only_atom">perturb_only_atom</a>
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">If it is set to .true. then the HP code will collect
pieces of the response occupation matrices for all
q points. This variable should be used only when
<a href="https://www.quantum-espresso.org/Doc/INPUT_HP.html#start_q">start_q</a>, <a href="https://www.quantum-espresso.org/Doc/INPUT_HP.html#last_q">last_q</a> and <a href="https://www.quantum-espresso.org/Doc/INPUT_HP.html#perturb_only_atom">perturb_only_atom</a> are used.
</pre></blockquote></td></tr></tbody></table></div></div><br><div class="gmail_quote"><div class="gmail_attr">Matteo</div><div class="gmail_attr"><br></div><div class="gmail_attr"><br></div><div dir="ltr" class="gmail_attr"><br></div><div dir="ltr" class="gmail_attr">Il giorno gio 13 giu 2024 alle ore 23:08 O'Brien, Christopher John via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg-3740151490970371956">
<div lang="EN-US" style="overflow-wrap: break-word;">
<div class="m_-3849225166297253377WordSection1">
<p class="MsoNormal"><span style="font-size:14pt;font-family:"Garamond",serif">QE Users & Devs,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:14pt;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. <u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:14pt;font-family:"Garamond",serif"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:14pt;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:<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:14pt;font-family:"Garamond",serif"><u></u> <u></u></span></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377s1">&inputhp</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">prefix="test",</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">outdir="./",</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">nq1 = 3,</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">nq2 = 3,</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">nq3 = 3,</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">start_q = 11,</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">last_q = 14,</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">!find_atpert = 2,</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">perturb_only_atom(2) = .TRUE.</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">thresh_init = 0.01,</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">alpha_mix = 0.1,</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">conv_thr_chi=5.0e-6,</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">iverbosity = 2,</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377apple-converted-space"> </span><span class="m_-3849225166297253377s1">compute_hp = .FALSE.</span><u></u><u></u></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377s1">/</span><u></u><u></u></p>
<p class="MsoNormal"><span style="font-size:14pt;font-family:"Garamond",serif"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:14pt;font-family:"Garamond",serif"><u></u> <u></u></span></p>
<p class="m_-3849225166297253377p1"><span style="font-size:14pt;font-family:"Garamond",serif">In my HP folder I only see “</span><span class="m_-3849225166297253377s1">test.dns.pert_1.q_11.dat</span><span class="m_-3849225166297253377apple-converted-space">” and “test</span><span class="m_-3849225166297253377s1">.hub*” and “test.mixd*” files.<u></u><u></u></span></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377s1"><u></u> <u></u></span></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377s1">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.<u></u><u></u></span></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377s1"><u></u> <u></u></span></p>
<p class="m_-3849225166297253377p1"><span class="m_-3849225166297253377s1">What am I missing to get this to work? </span><u></u><u></u></p>
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