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<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Garamond",serif">QE Users,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:14.0pt;font-family:"Garamond",serif">I’ve divided my HP calculation into three separate runs each with 4 q-points, and perturbing each of the two Fe atoms I want to perturb separately using:<o:p></o:p></span></p>
<p class="p1"><span class="s1"><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="Fe3O4",</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 = 1,</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">last_q = 5,</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.<o:p></o:p></span></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="p1"><span style="font-size:14.0pt;font-family:"Garamond",serif">After completing all q-points, I can't find chi files needed for `compute_hp = .TRUE.`. My HP directories only contain files like :<o:p></o:p></span></p>
<p class="p1"><span style="font-size:14.0pt;font-family:"Garamond",serif"><o:p> </o:p></span></p>
<p class="p1"><span class="s1">BiFeO3.dns.pert_1.q_1.dat</span><o:p></o:p></p>
<p class="p1"><span class="s1">BiFeO3.dns.pert_2.q_1.dat<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">Is there another step to needed to create Chi files when parallelizing q-point calculations?
<o:p></o:p></span></p>
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