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<div>Dear Eduardo,</div>
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<div>Yes, what you said is correct. Then all codes must be recompiled after this change.</div>
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<div>Greetings,</div>
<div>Iurii</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of EDUARDO ARIEL MENENDEZ PROUPIN <emenendez@us.es><br>
<b>Sent:</b> Friday, January 19, 2024 17:15<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Thermodynamics with DFT+U</font>
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<div class="x_elementToProof" style="font-family:Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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="x_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="x_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="x_elementToProof"><span style="font-family:Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">en el archivo.</span></div>
<div class="x_elementToProof"><span style="font-family:Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)"><br>
</span></div>
<div class="x_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="x_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="x_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 class="x_elementToProof" 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">>> 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 class="x_elementToProof" 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.
</span></div></pre>
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<div class="x_elementToProof" style="font-family:Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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="x_🙂">🙂</span><br>
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Best regards</div>
<div class="x_elementToProof" style="font-family:Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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 id="x_Signature">
<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>
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Teléfono: <a href="tel:+34 9554 20231">+34 9554 20231</a></div>
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<a href="https://personal.us.es/emenendez/" data-auth="NotApplicable">https://personal.us.es/emenendez/</a></div>
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<a href="https://personal.us.es/emenendez/docencia/" data-auth="NotApplicable">https://personal.us.es/emenendez/docencia/</a><br>
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