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Iurii , Thanks again. I am trying with <span style="letter-spacing: normal; font-family: courier, "courier new", monospace; font-size: 14px; font-weight: 400;">
determine_num_pert_only = .true.</span></div>
<div class="elementToProof"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Running pw.x I got the error</span></div>
<div class="elementToProof"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">“Too many atoms. The dimensions of Hubbard_V must be increased”</span></div>
<div class="elementToProof"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">en el archivo.</span></div>
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<div class="elementToProof"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Browsing in the source files I see that I can solve it increasing the parameter natx in the file</span></div>
<div class="elementToProof"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">/home/software/qe-6.8/Modules/parameters.f90</span></div>
<div class="elementToProof"><span style="font-family: Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> INTEGER, PARAMETER :: natx = 50</span></div>
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Is that all I need? I have requested that to the cluster admin, as was unable to use the compilers, so I shall wait.</div>
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<pre style="background-color: rgb(255, 255, 255); margin: 0px;"><div style="text-align: left;" class="elementToProof"><span style="letter-spacing: normal; font-family: courier, "courier new", monospace; font-size: 14px; color: rgb(0, 0, 0); font-weight: 400;">>> The atom indexes are relative to the atoms in the unit cell and include the
>> neighbor atoms in the eight surrounding unit cells.</span></div></pre>
<pre style="background-color: rgb(255, 255, 255); margin: 0px;"><div style="text-align: left;" class="elementToProof"><span style="letter-spacing: normal; font-family: courier, "courier new", monospace; font-size: 14px; color: rgb(0, 0, 0); font-weight: 400;">>Actually, the pw.x code generates a virtual 3x3x3 supercell with your real unit
>cell inside of it. So in total there are 27 unit cells.
</span></div></pre>
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I should have written 26 instead of eight. I was thinking in 2D, Kirk would have beaten me like he did with Khan.
<span id="🙂">🙂</span><br>
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Best regards</div>
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Eduardo</div>
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<pre style="background-color: rgb(255, 255, 255); margin: 0px;"><div style="text-align: left;"><span style="letter-spacing: normal; font-family: courier, "courier new", monospace; font-size: 14px; color: rgb(0, 0, 0); font-weight: 400;">Dear Eduardo,
> The atom indexes are relative to the atoms in the unit cell and include the
> neighbor atoms in the eight surrounding unit cells.</span></div></pre>
<pre style="background-color: rgb(255, 255, 255); margin: 0px;"><div style="text-align: left;"><span style="letter-spacing: normal; font-family: courier, "courier new", monospace; font-size: 14px; color: rgb(0, 0, 0); font-weight: 400;">Actually, the pw.x code generates a virtual 3x3x3 supercell with your real unit
cell inside of it. So in total there are 27 unit cells.
> For defect calculations, I need to use a supercell with a different shape.
> How can I transfer the parameters to the supercell? I think this just needs a
> small code to generate
the parameter file for the supercell. I can do it if this is not available. Is
it?
Yes, unfortunately the I and J couple indices will change if you change the
shape of the original real cell. The algorithm can be found in
PW/src/intersite_V.f90.
You can run the HP code by setting determine_num_pert_only = .true. For
DFT+U+V, it will only determine the indices of couples without running heavy
linear-response calculations. So then you can use this new file with the new
indices and add there the U and V values that you previously computed using a
smaller cell.</span></div></pre>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Eduardo A. Menéndez Proupin</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Departamento de Física Aplicada I</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Universidad de Sevilla</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Teléfono: +34 9554 20231</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<a href="https://personal.us.es/emenendez/">https://personal.us.es/emenendez/</a></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<a href="https://personal.us.es/emenendez/docencia/">https://personal.us.es/emenendez/docencia/</a><br>
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